data_3b
loop_
_publ_author_name
A.Franken
P.Lei
T.D.McGrath
F.G.A.Stone
_publ_section_title
;
Carbonyl-metal fragment insertion into eight-vertex [closo-1-CB~7~H~8~]^-^.
Facile synthesis of ten-vertex metalladicarbollide complexes [2,2,2-(CO)~3~-
1-OH-closo-2,1,10-MC~2~B~7~H~8~]^n-^ {M= Fe, Ru (n = 0), Mn, Re (n = 1)}

;
_journal_name_full               Chem.Commun.
_journal_paper_doi               10.1039/B607768D
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 B7 Fe O3 P'
_chemical_formula_weight         354.78
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
?
;
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.516(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.121(11)
_cell_length_b                   9.018(5)
_cell_length_c                   20.973(11)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.47
_cell_volume                     3516(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46927
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.4891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                5898
_reflns_number_total             8146
_reflns_threshold_expression     >2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55880(2) 0.19221(4) 0.180955(17) 0.01559(10) Uani 1 1 d . . .
C1 C 0.50381(14) 0.2428(3) 0.09215(12) 0.0175(6) Uani 1 1 d . . .
O1 O 0.43170(10) 0.2062(2) 0.06863(10) 0.0225(4) Uani 1 1 d . . .
H1 H 0.4076 0.2839 0.0577 0.027 Uiso 1 1 calc R . .
B3 B 0.53568(17) 0.3999(3) 0.12518(15) 0.0197(7) Uani 1 1 d . . .
H3 H 0.4996 0.4871 0.1381 0.024 Uiso 1 1 calc R . .
B4 B 0.54415(18) 0.3295(3) 0.04344(15) 0.0204(7) Uani 1 1 d . . .
H4 H 0.5148 0.3604 -0.0075 0.024 Uiso 1 1 calc R . .
B5 B 0.57109(17) 0.1449(4) 0.08105(14) 0.0182(6) Uani 1 1 d . . .
H5 H 0.5631 0.0311 0.0592 0.022 Uiso 1 1 calc R . .
B6 B 0.62675(17) 0.3822(4) 0.17389(15) 0.0207(7) Uani 1 1 d . . .
H6 H 0.6445 0.4446 0.2211 0.025 Uiso 1 1 calc R . .
B7 B 0.61109(18) 0.4512(4) 0.08911(15) 0.0211(7) Uani 1 1 d . . .
H7 H 0.6165 0.5664 0.0709 0.025 Uiso 1 1 calc R . .
B8 B 0.63632(18) 0.2741(4) 0.05944(16) 0.0224(7) Uani 1 1 d . . .
H8 H 0.6620 0.2495 0.0178 0.027 Uiso 1 1 calc R . .
B9 B 0.65398(17) 0.1901(4) 0.14055(15) 0.0197(7) Uani 1 1 d . . .
H9 H 0.6933 0.1006 0.1614 0.024 Uiso 1 1 calc R . .
C10 C 0.67885(15) 0.3538(3) 0.12493(14) 0.0225(6) Uani 1 1 d . . .
H10 H 0.7365 0.3900 0.1364 0.027 Uiso 1 1 calc R . .
C21 C 0.48786(16) 0.2436(3) 0.21897(13) 0.0224(6) Uani 1 1 d . . .
O21 O 0.44349(12) 0.2822(2) 0.24366(11) 0.0360(6) Uani 1 1 d . . .
C22 C 0.62358(16) 0.1759(3) 0.25607(14) 0.0265(7) Uani 1 1 d . . .
O22 O 0.66620(13) 0.1710(3) 0.30460(10) 0.0417(6) Uani 1 1 d . . .
P1 P 0.53158(4) -0.04867(8) 0.18733(3) 0.01477(15) Uani 1 1 d . . .
C23 C 0.51642(15) -0.1011(3) 0.26758(13) 0.0221(6) Uani 1 1 d . . .
H23A H 0.5597 -0.0742 0.3018 0.027 Uiso 1 1 calc R . .
H23B H 0.4757 -0.0421 0.2757 0.027 Uiso 1 1 calc R . .
C24 C 0.50022(17) -0.2658(3) 0.27500(14) 0.0288(7) Uani 1 1 d . . .
H24A H 0.4927 -0.2837 0.3190 0.043 Uiso 1 1 calc R . .
H24B H 0.5408 -0.3255 0.2686 0.043 Uiso 1 1 calc R . .
H24C H 0.4567 -0.2934 0.2421 0.043 Uiso 1 1 calc R . .
C25 C 0.45043(14) -0.1135(3) 0.12888(12) 0.0184(6) Uani 1 1 d . . .
H25A H 0.4511 -0.0757 0.0847 0.022 Uiso 1 1 calc R . .
H25B H 0.4515 -0.2232 0.1271 0.022 Uiso 1 1 calc R . .
C26 C 0.38039(15) -0.0649(3) 0.14579(14) 0.0233(6) Uani 1 1 d . . .
H26A H 0.3394 -0.1033 0.1127 0.035 Uiso 1 1 calc R . .
H26B H 0.3782 0.0437 0.1464 0.035 Uiso 1 1 calc R . .
H26C H 0.3787 -0.1037 0.1890 0.035 Uiso 1 1 calc R . .
C27 C 0.59964(15) -0.1801(3) 0.17469(14) 0.0228(6) Uani 1 1 d . . .
H27A H 0.5783 -0.2807 0.1709 0.027 Uiso 1 1 calc R . .
H27B H 0.6114 -0.1569 0.1323 0.027 Uiso 1 1 calc R . .
C28 C 0.66974(16) -0.1841(4) 0.22753(17) 0.0369(8) Uani 1 1 d . . .
H28A H 0.7022 -0.2579 0.2158 0.055 Uiso 1 1 calc R . .
H28B H 0.6594 -0.2108 0.2697 0.055 Uiso 1 1 calc R . .
H28C H 0.6926 -0.0862 0.2310 0.055 Uiso 1 1 calc R . .
Fe1A Fe 0.17056(2) 0.40488(4) 0.055963(17) 0.01478(10) Uani 1 1 d . . .
C1A C 0.27298(14) 0.4619(3) 0.07693(12) 0.0150(5) Uani 1 1 d . . .
O1A O 0.32054(10) 0.4303(2) 0.03640(9) 0.0198(4) Uani 1 1 d . . .
H1A H 0.3329 0.5098 0.0213 0.024 Uiso 1 1 calc R . .
B3A B 0.22903(17) 0.6149(3) 0.07883(15) 0.0191(7) Uani 1 1 d . . .
H3A H 0.2263 0.7029 0.0406 0.023 Uiso 1 1 calc R . .
B4A B 0.30654(18) 0.5495(3) 0.14399(15) 0.0193(7) Uani 1 1 d . . .
H4A H 0.3643 0.5849 0.1570 0.023 Uiso 1 1 calc R . .
B5A B 0.26471(16) 0.3615(4) 0.13779(14) 0.0164(6) Uani 1 1 d . . .
H5A H 0.2900 0.2490 0.1465 0.020 Uiso 1 1 calc R . .
B6A B 0.15391(18) 0.5905(4) 0.11700(16) 0.0210(7) Uani 1 1 d . . .
H6A H 0.1017 0.6495 0.0978 0.025 Uiso 1 1 calc R . .
B7A B 0.23978(18) 0.6652(4) 0.16531(15) 0.0220(7) Uani 1 1 d . . .
H7A H 0.2535 0.7812 0.1829 0.026 Uiso 1 1 calc R . .
B8A B 0.26444(19) 0.4886(4) 0.20681(15) 0.0225(7) Uani 1 1 d . . .
H8A H 0.2976 0.4654 0.2573 0.027 Uiso 1 1 calc R . .
B9A B 0.18125(17) 0.3980(4) 0.16193(15) 0.0203(7) Uani 1 1 d . . .
H9A H 0.1507 0.3049 0.1781 0.024 Uiso 1 1 calc R . .
C10A C 0.18637(16) 0.5617(3) 0.19396(13) 0.0225(6) Uani 1 1 d . . .
H10A H 0.1572 0.5937 0.2324 0.027 Uiso 1 1 calc R . .
C21A C 0.07776(15) 0.3820(3) 0.05493(13) 0.0219(6) Uani 1 1 d . . .
O21A O 0.01782(11) 0.3720(2) 0.05452(11) 0.0317(5) Uani 1 1 d . . .
C22A C 0.15485(15) 0.4642(3) -0.02701(13) 0.0227(6) Uani 1 1 d . . .
O22A O 0.14602(13) 0.5123(3) -0.07897(10) 0.0368(6) Uani 1 1 d . . .
P1A P 0.17670(4) 0.16629(8) 0.02670(3) 0.01587(15) Uani 1 1 d . . .
C23A C 0.10504(16) 0.1137(4) -0.04446(15) 0.0300(7) Uani 1 1 d . . .
H23C H 0.0580 0.1356 -0.0344 0.036 Uiso 1 1 calc R . .
H23D H 0.1091 0.1765 -0.0821 0.036 Uiso 1 1 calc R . .
C24A C 0.10563(19) -0.0491(4) -0.06496(17) 0.0412(9) Uani 1 1 d . . .
H24D H 0.0659 -0.0672 -0.1031 0.062 Uiso 1 1 calc R . .
H24E H 0.1000 -0.1127 -0.0286 0.062 Uiso 1 1 calc R . .
H24F H 0.1514 -0.0717 -0.0763 0.062 Uiso 1 1 calc R . .
C25A C 0.16996(15) 0.0306(3) 0.09001(14) 0.0210(6) Uani 1 1 d . . .
H25C H 0.1831 -0.0681 0.0758 0.025 Uiso 1 1 calc R . .
H25D H 0.2057 0.0566 0.1308 0.025 Uiso 1 1 calc R . .
C26A C 0.09605(16) 0.0191(3) 0.10571(16) 0.0287(7) Uani 1 1 d . . .
H26D H 0.0976 -0.0555 0.1400 0.043 Uiso 1 1 calc R . .
H26E H 0.0603 -0.0098 0.0661 0.043 Uiso 1 1 calc R . .
H26F H 0.0829 0.1155 0.1211 0.043 Uiso 1 1 calc R . .
C27A C 0.25873(15) 0.1074(3) 0.00332(13) 0.0193(6) Uani 1 1 d . . .
H27C H 0.3006 0.1397 0.0378 0.023 Uiso 1 1 calc R . .
H27D H 0.2595 -0.0024 0.0020 0.023 Uiso 1 1 calc R . .
C28A C 0.26778(17) 0.1662(3) -0.06276(13) 0.0272(7) Uani 1 1 d . . .
H28D H 0.3131 0.1294 -0.0710 0.041 Uiso 1 1 calc R . .
H28E H 0.2685 0.2749 -0.0619 0.041 Uiso 1 1 calc R . .
H28F H 0.2275 0.1321 -0.0977 0.041 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0172(2) 0.0171(2) 0.01413(18) -0.00050(15) 0.00719(15) -0.00296(16)
C1 0.0207(14) 0.0134(13) 0.0187(13) 0.0017(11) 0.0054(11) 0.0000(11)
O1 0.0171(10) 0.0182(10) 0.0302(11) 0.0057(9) 0.0016(8) -0.0002(8)
B3 0.0237(17) 0.0122(15) 0.0251(16) -0.0005(13) 0.0097(13) -0.0013(13)
B4 0.0275(18) 0.0146(16) 0.0202(15) 0.0027(13) 0.0078(13) 0.0003(13)
B5 0.0243(17) 0.0153(15) 0.0169(14) 0.0017(12) 0.0087(13) -0.0007(13)
B6 0.0209(17) 0.0205(17) 0.0223(15) -0.0015(13) 0.0084(13) -0.0039(13)
B7 0.0248(17) 0.0200(17) 0.0212(15) 0.0002(13) 0.0109(13) -0.0040(14)
B8 0.0252(17) 0.0206(18) 0.0255(16) 0.0034(14) 0.0138(14) 0.0012(14)
B9 0.0210(16) 0.0191(17) 0.0220(15) 0.0033(13) 0.0110(13) -0.0028(13)
C10 0.0215(15) 0.0221(15) 0.0265(14) 0.0018(12) 0.0105(12) -0.0057(12)
C21 0.0314(16) 0.0179(15) 0.0203(13) -0.0026(12) 0.0110(12) -0.0045(13)
O21 0.0410(14) 0.0354(13) 0.0412(13) -0.0066(11) 0.0290(11) 0.0009(11)
C22 0.0280(16) 0.0316(18) 0.0209(14) 0.0009(13) 0.0078(13) -0.0125(13)
O22 0.0400(14) 0.0565(16) 0.0229(11) 0.0065(11) -0.0038(10) -0.0226(12)
P1 0.0143(3) 0.0171(4) 0.0141(3) 0.0018(3) 0.0057(3) -0.0007(3)
C23 0.0237(15) 0.0279(16) 0.0160(12) 0.0037(12) 0.0073(11) -0.0021(13)
C24 0.0295(17) 0.0327(18) 0.0263(15) 0.0126(14) 0.0107(13) -0.0010(14)
C25 0.0210(14) 0.0161(14) 0.0176(13) 0.0013(11) 0.0033(11) -0.0045(11)
C26 0.0187(15) 0.0211(16) 0.0285(15) 0.0050(12) 0.0022(12) -0.0022(12)
C27 0.0204(15) 0.0193(15) 0.0327(15) 0.0077(13) 0.0146(12) 0.0035(12)
C28 0.0226(17) 0.0310(19) 0.058(2) 0.0140(16) 0.0106(15) 0.0052(14)
Fe1A 0.0175(2) 0.0142(2) 0.01398(18) -0.00028(15) 0.00641(14) 0.00116(16)
C1A 0.0183(14) 0.0158(14) 0.0139(12) 0.0028(10) 0.0099(10) 0.0010(11)
O1A 0.0240(11) 0.0177(10) 0.0227(10) 0.0011(8) 0.0158(8) 0.0012(8)
B3A 0.0244(17) 0.0146(16) 0.0216(15) -0.0004(13) 0.0118(13) -0.0018(13)
B4A 0.0265(18) 0.0142(16) 0.0184(14) -0.0013(13) 0.0079(13) -0.0029(13)
B5A 0.0191(16) 0.0161(15) 0.0144(13) 0.0003(12) 0.0045(12) -0.0063(12)
B6A 0.0229(17) 0.0172(17) 0.0262(16) -0.0023(13) 0.0124(13) 0.0015(13)
B7A 0.0298(18) 0.0179(17) 0.0226(15) -0.0025(13) 0.0149(14) -0.0019(14)
B8A 0.0321(19) 0.0209(17) 0.0163(15) -0.0040(13) 0.0096(13) -0.0084(14)
B9A 0.0241(17) 0.0206(17) 0.0181(14) 0.0004(13) 0.0090(13) -0.0026(14)
C10A 0.0302(16) 0.0215(15) 0.0206(13) -0.0045(12) 0.0153(12) -0.0044(12)
C21A 0.0237(16) 0.0194(15) 0.0237(14) -0.0003(12) 0.0076(12) 0.0019(12)
O21A 0.0199(12) 0.0340(13) 0.0425(13) 0.0017(10) 0.0100(10) 0.0021(10)
C22A 0.0237(15) 0.0214(15) 0.0230(14) -0.0040(12) 0.0054(12) 0.0033(12)
O22A 0.0514(15) 0.0411(14) 0.0173(10) 0.0098(10) 0.0067(10) 0.0114(12)
P1A 0.0159(3) 0.0164(4) 0.0161(3) -0.0029(3) 0.0053(3) -0.0005(3)
C23A 0.0207(16) 0.0370(19) 0.0292(15) -0.0106(14) -0.0005(13) -0.0015(14)
C24A 0.0346(19) 0.041(2) 0.046(2) -0.0284(17) 0.0054(16) -0.0090(16)
C25A 0.0257(15) 0.0138(14) 0.0264(14) -0.0013(12) 0.0118(12) -0.0020(12)
C26A 0.0306(17) 0.0232(16) 0.0384(17) -0.0027(14) 0.0203(14) -0.0069(13)
C27A 0.0212(14) 0.0179(15) 0.0212(13) -0.0025(11) 0.0098(11) 0.0010(12)
C28A 0.0344(17) 0.0301(17) 0.0214(14) -0.0040(13) 0.0150(13) 0.0016(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Fe1 C21 94.06(14) . . ?
C22 Fe1 C1 166.28(12) . . ?
C21 Fe1 C1 93.94(13) . . ?
C22 Fe1 B6 79.70(13) . . ?
C21 Fe1 B6 110.72(13) . . ?
C1 Fe1 B6 87.06(12) . . ?
C22 Fe1 B9 82.59(13) . . ?
C21 Fe1 B9 164.84(13) . . ?
C1 Fe1 B9 86.80(12) . . ?
B6 Fe1 B9 54.16(12) . . ?
C22 Fe1 B3 123.86(13) . . ?
C21 Fe1 B3 86.41(13) . . ?
C1 Fe1 B3 45.71(11) . . ?
B6 Fe1 B3 48.84(12) . . ?
B9 Fe1 B3 83.28(12) . . ?
C22 Fe1 B5 128.53(13) . . ?
C21 Fe1 B5 137.29(12) . . ?
C1 Fe1 B5 45.30(11) . . ?
B6 Fe1 B5 83.66(12) . . ?
B9 Fe1 B5 49.04(12) . . ?
B3 Fe1 B5 73.24(12) . . ?
C22 Fe1 P1 89.45(10) . . ?
C21 Fe1 P1 90.77(10) . . ?
C1 Fe1 P1 101.57(8) . . ?
B6 Fe1 P1 156.40(9) . . ?
B9 Fe1 P1 103.94(9) . . ?
B3 Fe1 P1 146.68(9) . . ?
B5 Fe1 P1 86.97(9) . . ?
O1 C1 B4 118.0(2) . . ?
O1 C1 B5 125.1(2) . . ?
B4 C1 B5 70.18(19) . . ?
O1 C1 B3 126.7(2) . . ?
B4 C1 B3 70.27(19) . . ?
B5 C1 B3 107.7(2) . . ?
O1 C1 Fe1 123.19(18) . . ?
B4 C1 Fe1 118.79(19) . . ?
B5 C1 Fe1 75.12(15) . . ?
B3 C1 Fe1 74.64(15) . . ?
C1 B3 B6 112.2(2) . . ?
C1 B3 B7 107.2(2) . . ?
B6 B3 B7 60.66(18) . . ?
C1 B3 B4 54.54(16) . . ?
B6 B3 B4 102.1(2) . . ?
B7 B3 B4 57.57(17) . . ?
C1 B3 Fe1 59.64(14) . . ?
B6 B3 Fe1 64.97(14) . . ?
B7 B3 Fe1 110.75(19) . . ?
B4 B3 Fe1 98.57(17) . . ?
C1 B4 B7 110.3(2) . . ?
C1 B4 B8 110.0(2) . . ?
B7 B4 B8 61.26(19) . . ?
C1 B4 B5 54.98(16) . . ?
B7 B4 B5 103.3(2) . . ?
B8 B4 B5 60.50(17) . . ?
C1 B4 B3 55.19(16) . . ?
B7 B4 B3 60.29(17) . . ?
B8 B4 B3 102.5(2) . . ?
B5 B4 B3 89.41(19) . . ?
C1 B5 B9 111.9(2) . . ?
C1 B5 B8 107.3(2) . . ?
B9 B5 B8 59.67(18) . . ?
C1 B5 B4 54.84(17) . . ?
B9 B5 B4 101.6(2) . . ?
B8 B5 B4 57.72(17) . . ?
C1 B5 Fe1 59.58(13) . . ?
B9 B5 Fe1 64.79(14) . . ?
B8 B5 Fe1 109.93(18) . . ?
B4 B5 Fe1 98.59(17) . . ?
C10 B6 B3 108.1(2) . . ?
C10 B6 B7 54.75(18) . . ?
B3 B6 B7 60.45(18) . . ?
C10 B6 B9 51.93(16) . . ?
B3 B6 B9 100.1(2) . . ?
B7 B6 B9 87.23(19) . . ?
C10 B6 Fe1 112.7(2) . . ?
B3 B6 Fe1 66.19(14) . . ?
B7 B6 Fe1 111.53(18) . . ?
B9 B6 Fe1 63.01(13) . . ?
C10 B7 B4 108.3(2) . . ?
C10 B7 B8 55.13(18) . . ?
B4 B7 B8 59.40(18) . . ?
C10 B7 B3 107.2(2) . . ?
B4 B7 B3 62.14(18) . . ?
B8 B7 B3 102.5(2) . . ?
C10 B7 B6 55.24(17) . . ?
B4 B7 B6 104.2(2) . . ?
B8 B7 B6 92.1(2) . . ?
B3 B7 B6 58.89(17) . . ?
C10 B8 B4 108.5(2) . . ?
C10 B8 B7 55.41(18) . . ?
B4 B8 B7 59.35(18) . . ?
C10 B8 B9 55.72(18) . . ?
B4 B8 B9 104.6(2) . . ?
B7 B8 B9 93.0(2) . . ?
C10 B8 B5 108.2(2) . . ?
B4 B8 B5 61.79(18) . . ?
B7 B8 B5 102.8(2) . . ?
B9 B8 B5 59.62(17) . . ?
C10 B9 B5 108.5(2) . . ?
C10 B9 B8 55.01(17) . . ?
B5 B9 B8 60.70(18) . . ?
C10 B9 B6 51.98(17) . . ?
B5 B9 B6 100.3(2) . . ?
B8 B9 B6 87.7(2) . . ?
C10 B9 Fe1 112.6(2) . . ?
B5 B9 Fe1 66.17(14) . . ?
B8 B9 Fe1 111.73(19) . . ?
B6 B9 Fe1 62.83(13) . . ?
B8 C10 B7 69.5(2) . . ?
B8 C10 B9 69.3(2) . . ?
B7 C10 B9 110.8(2) . . ?
B8 C10 B6 110.8(2) . . ?
B7 C10 B6 70.0(2) . . ?
B9 C10 B6 76.1(2) . . ?
O21 C21 Fe1 177.2(3) . . ?
O22 C22 Fe1 177.4(3) . . ?
C27 P1 C25 102.50(14) . . ?
C27 P1 C23 103.69(13) . . ?
C25 P1 C23 103.92(13) . . ?
C27 P1 Fe1 115.90(10) . . ?
C25 P1 Fe1 116.13(9) . . ?
C23 P1 Fe1 113.10(10) . . ?
C24 C23 P1 114.9(2) . . ?
C26 C25 P1 113.83(19) . . ?
C28 C27 P1 116.4(2) . . ?
C22A Fe1A C21A 94.76(13) . . ?
C22A Fe1A C1A 94.10(12) . . ?
C21A Fe1A C1A 165.27(12) . . ?
C22A Fe1A B6A 109.26(13) . . ?
C21A Fe1A B6A 79.29(13) . . ?
C1A Fe1A B6A 86.70(12) . . ?
C22A Fe1A B9A 163.46(13) . . ?
C21A Fe1A B9A 82.25(12) . . ?
C1A Fe1A B9A 85.91(11) . . ?
B6A Fe1A B9A 54.21(12) . . ?
C22A Fe1A B3A 85.13(13) . . ?
C21A Fe1A B3A 123.91(12) . . ?
C1A Fe1A B3A 45.39(11) . . ?
B6A Fe1A B3A 49.04(12) . . ?
B9A Fe1A B3A 83.14(12) . . ?
C22A Fe1A B5A 137.15(13) . . ?
C21A Fe1A B5A 128.06(12) . . ?
C1A Fe1A B5A 44.58(10) . . ?
B6A Fe1A B5A 83.35(12) . . ?
B9A Fe1A B5A 48.71(12) . . ?
B3A Fe1A B5A 72.69(12) . . ?
C22A Fe1A P1A 91.64(10) . . ?
C21A Fe1A P1A 90.07(9) . . ?
C1A Fe1A P1A 101.41(8) . . ?
B6A Fe1A P1A 157.12(9) . . ?
B9A Fe1A P1A 104.59(9) . . ?
B3A Fe1A P1A 146.01(9) . . ?
B5A Fe1A P1A 87.56(9) . . ?
O1A C1A B5A 124.3(2) . . ?
O1A C1A B4A 116.3(2) . . ?
B5A C1A B4A 71.03(19) . . ?
O1A C1A B3A 126.7(2) . . ?
B5A C1A B3A 108.3(2) . . ?
B4A C1A B3A 70.36(19) . . ?
O1A C1A Fe1A 123.99(18) . . ?
B5A C1A Fe1A 75.68(15) . . ?
B4A C1A Fe1A 119.66(18) . . ?
B3A C1A Fe1A 74.57(15) . . ?
C1A B3A B6A 112.1(2) . . ?
C1A B3A B7A 107.2(2) . . ?
B6A B3A B7A 60.71(18) . . ?
C1A B3A B4A 54.55(16) . . ?
B6A B3A B4A 102.4(2) . . ?
B7A B3A B4A 57.75(17) . . ?
C1A B3A Fe1A 60.05(14) . . ?
B6A B3A Fe1A 64.94(14) . . ?
B7A B3A Fe1A 111.30(18) . . ?
B4A B3A Fe1A 99.48(17) . . ?
C1A B4A B8A 109.7(2) . . ?
C1A B4A B7A 110.1(2) . . ?
B8A B4A B7A 61.46(19) . . ?
C1A B4A B3A 55.08(16) . . ?
B8A B4A B3A 102.7(2) . . ?
B7A B4A B3A 60.36(18) . . ?
C1A B4A B5A 54.30(16) . . ?
B8A B4A B5A 60.77(17) . . ?
B7A B4A B5A 103.2(2) . . ?
B3A B4A B5A 88.96(19) . . ?
C1A B5A B9A 112.1(2) . . ?
C1A B5A B8A 107.0(2) . . ?
B9A B5A B8A 60.32(18) . . ?
C1A B5A B4A 54.67(16) . . ?
B9A B5A B4A 101.9(2) . . ?
B8A B5A B4A 57.41(16) . . ?
C1A B5A Fe1A 59.74(14) . . ?
B9A B5A Fe1A 64.84(14) . . ?
B8A B5A Fe1A 110.32(19) . . ?
B4A B5A Fe1A 98.69(17) . . ?
C10A B6A B3A 107.6(2) . . ?
C10A B6A B7A 54.73(17) . . ?
B3A B6A B7A 60.19(18) . . ?
C10A B6A B9A 52.12(16) . . ?
B3A B6A B9A 99.6(2) . . ?
B7A B6A B9A 87.5(2) . . ?
C10A B6A Fe1A 113.0(2) . . ?
B3A B6A Fe1A 66.02(14) . . ?
B7A B6A Fe1A 111.75(19) . . ?
B9A B6A Fe1A 63.13(13) . . ?
C10A B7A B4A 108.0(2) . . ?
C10A B7A B8A 55.10(18) . . ?
B4A B7A B8A 59.24(18) . . ?
C10A B7A B3A 107.0(2) . . ?
B4A B7A B3A 61.90(17) . . ?
B8A B7A B3A 102.3(2) . . ?
C10A B7A B6A 55.17(18) . . ?
B4A B7A B6A 104.2(2) . . ?
B8A B7A B6A 92.3(2) . . ?
B3A B7A B6A 59.10(17) . . ?
C10A B8A B4A 108.3(2) . . ?
C10A B8A B7A 55.34(18) . . ?
B4A B8A B7A 59.29(18) . . ?
C10A B8A B9A 55.56(18) . . ?
B4A B8A B9A 104.1(2) . . ?
B7A B8A B9A 92.7(2) . . ?
C10A B8A B5A 107.3(2) . . ?
B4A B8A B5A 61.83(17) . . ?
B7A B8A B5A 102.5(2) . . ?
B9A B8A B5A 58.93(17) . . ?
C10A B9A B5A 108.1(2) . . ?
C10A B9A B8A 54.56(18) . . ?
B5A B9A B8A 60.75(17) . . ?
C10A B9A B6A 51.83(17) . . ?
B5A B9A B6A 100.2(2) . . ?
B8A B9A B6A 87.4(2) . . ?
C10A B9A Fe1A 112.28(19) . . ?
B5A B9A Fe1A 66.45(13) . . ?
B8A B9A Fe1A 111.84(18) . . ?
B6A B9A Fe1A 62.67(13) . . ?
B8A C10A B7A 69.6(2) . . ?
B8A C10A B6A 111.2(2) . . ?
B7A C10A B6A 70.1(2) . . ?
B8A C10A B9A 69.9(2) . . ?
B7A C10A B9A 111.0(2) . . ?
B6A C10A B9A 76.0(2) . . ?
O21A C21A Fe1A 177.8(3) . . ?
O22A C22A Fe1A 175.2(3) . . ?
C27A P1A C25A 102.14(13) . . ?
C27A P1A C23A 103.35(14) . . ?
C25A P1A C23A 104.53(15) . . ?
C27A P1A Fe1A 117.02(9) . . ?
C25A P1A Fe1A 115.11(10) . . ?
C23A P1A Fe1A 113.09(11) . . ?
C24A C23A P1A 115.0(2) . . ?
C26A C25A P1A 115.3(2) . . ?
C28A C27A P1A 115.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C22 1.768(3) . ?
Fe1 C21 1.788(3) . ?
Fe1 C1 1.966(3) . ?
Fe1 B6 2.176(3) . ?
Fe1 B9 2.180(3) . ?
Fe1 B3 2.198(3) . ?
Fe1 B5 2.204(3) . ?
Fe1 P1 2.2450(14) . ?
C1 O1 1.391(3) . ?
C1 B4 1.618(4) . ?
C1 B5 1.621(4) . ?
C1 B3 1.631(4) . ?
B3 B6 1.808(5) . ?
B3 B7 1.837(5) . ?
B3 B4 1.870(4) . ?
B4 B7 1.786(5) . ?
B4 B8 1.787(5) . ?
B4 B5 1.862(4) . ?
B5 B9 1.819(4) . ?
B5 B8 1.839(5) . ?
B6 C10 1.609(4) . ?
B6 B7 1.841(4) . ?
B6 B9 1.983(5) . ?
B7 C10 1.600(4) . ?
B7 B8 1.820(5) . ?
B8 C10 1.594(4) . ?
B8 B9 1.820(4) . ?
B9 C10 1.608(4) . ?
C21 O21 1.146(3) . ?
C22 O22 1.146(3) . ?
P1 C27 1.825(3) . ?
P1 C25 1.834(3) . ?
P1 C23 1.835(3) . ?
C23 C24 1.533(4) . ?
C25 C26 1.528(4) . ?
C27 C28 1.527(4) . ?
Fe1A C22A 1.778(3) . ?
Fe1A C21A 1.781(3) . ?
Fe1A C1A 1.972(3) . ?
Fe1A B6A 2.176(3) . ?
Fe1A B9A 2.185(3) . ?
Fe1A B3A 2.194(3) . ?
Fe1A B5A 2.213(3) . ?
Fe1A P1A 2.2479(13) . ?
C1A O1A 1.411(3) . ?
C1A B5A 1.603(4) . ?
C1A B4A 1.610(4) . ?
C1A B3A 1.621(4) . ?
B3A B6A 1.814(4) . ?
B3A B7A 1.834(4) . ?
B3A B4A 1.861(5) . ?
B4A B8A 1.784(4) . ?
B4A B7A 1.785(5) . ?
B4A B5A 1.866(4) . ?
B5A B9A 1.814(5) . ?
B5A B8A 1.847(4) . ?
B6A C10A 1.609(4) . ?
B6A B7A 1.843(5) . ?
B6A B9A 1.986(5) . ?
B7A C10A 1.601(4) . ?
B7A B8A 1.823(5) . ?
B8A C10A 1.596(5) . ?
B8A B9A 1.840(5) . ?
B9A C10A 1.616(4) . ?
C21A O21A 1.148(3) . ?
C22A O22A 1.148(3) . ?
P1A C27A 1.828(3) . ?
P1A C25A 1.832(3) . ?
P1A C23A 1.837(3) . ?
C23A C24A 1.531(4) . ?
C25A C26A 1.528(4) . ?
C27A C28A 1.531(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1A 0.84 2.09 2.896(3) 160.6 .
data_4
loop_
_publ_author_name
A.Franken
P.Lei
T.D.McGrath
F.G.A.Stone
_publ_section_title
;
Carbonyl-metal fragment insertion into eight-vertex [closo-1-CB~7~H~8~]^-^.
Facile synthesis of ten-vertex metalladicarbollide complexes [2,2,2-(CO)~3~-
1-OH-closo-2,1,10-MC~2~B~7~H~8~]^n-^ {M= Fe, Ru (n = 0), Mn, Re (n = 1)}

;
_journal_name_full               Chem.Commun.
_journal_paper_doi               10.1039/B607768D
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H9 B7 O4 Ru'
_chemical_formula_weight         309.86
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
?
;
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.716(5)
_cell_angle_beta                 98.033(5)
_cell_angle_gamma                90.739(5)
_cell_formula_units_Z            6
_cell_length_a                   7.6548(7)
_cell_length_b                   11.6193(12)
_cell_length_c                   19.6123(19)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.65
_cell_volume                     1723.2(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                6644
_reflns_number_total             8204
_reflns_threshold_expression     >2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.70061(3) 0.252539(19) 0.103146(12) 0.01224(6) Uani 1 1 d . . .
C1 C 0.5129(4) 0.1880(2) 0.15877(15) 0.0136(6) Uani 1 1 d . . .
O1 O 0.5638(3) 0.12955(18) 0.21842(11) 0.0182(5) Uani 1 1 d . . .
H1 H 0.4760 0.1203 0.2390 0.027 Uiso 1 1 calc R . .
B3 B 0.4553(5) 0.1330(3) 0.07859(18) 0.0172(7) Uani 1 1 d . . .
H3 H 0.4691 0.0390 0.0643 0.021 Uiso 1 1 calc R . .
B4 B 0.3100(5) 0.2073(3) 0.13438(18) 0.0158(7) Uani 1 1 d . . .
H4 H 0.2098 0.1709 0.1641 0.019 Uiso 1 1 calc R . .
B5 B 0.4749(4) 0.3274(3) 0.15774(18) 0.0140(7) Uani 1 1 d . . .
H5 H 0.5047 0.3861 0.2057 0.017 Uiso 1 1 calc R . .
B6 B 0.4735(4) 0.2377(3) 0.01412(18) 0.0175(7) Uani 1 1 d . . .
H6 H 0.5188 0.2109 -0.0363 0.021 Uiso 1 1 calc R . .
B7 B 0.2617(5) 0.2104(3) 0.04275(18) 0.0172(7) Uani 1 1 d . . .
H7 H 0.1432 0.1623 0.0141 0.021 Uiso 1 1 calc R . .
B8 B 0.2750(5) 0.3444(3) 0.09781(18) 0.0176(7) Uani 1 1 d . . .
H8 H 0.1674 0.4014 0.1124 0.021 Uiso 1 1 calc R . .
B9 B 0.4874(4) 0.3862(3) 0.07574(18) 0.0164(7) Uani 1 1 d . . .
H9 H 0.5437 0.4751 0.0735 0.020 Uiso 1 1 calc R . .
C10 C 0.3252(4) 0.3324(3) 0.02147(16) 0.0182(7) Uani 1 1 d . . .
H10 H 0.2672 0.3775 -0.0216 0.022 Uiso 1 1 calc R . .
C21 C 0.8363(4) 0.1164(3) 0.08569(16) 0.0179(7) Uani 1 1 d . . .
O21 O 0.9057(3) 0.03480(19) 0.07301(12) 0.0264(5) Uani 1 1 d . . .
C22 C 0.8666(4) 0.3103(3) 0.18364(16) 0.0180(7) Uani 1 1 d . . .
O22 O 0.9531(3) 0.3433(2) 0.23238(12) 0.0302(6) Uani 1 1 d . . .
C23 C 0.8118(4) 0.3363(3) 0.03698(16) 0.0178(7) Uani 1 1 d . . .
O23 O 0.8647(3) 0.3856(2) -0.00355(12) 0.0280(6) Uani 1 1 d . . .
Ru12 Ru 0.47051(3) 0.24777(2) 0.432752(12) 0.01284(6) Uani 1 1 d . . .
C101 C 0.2430(4) 0.1955(3) 0.36690(15) 0.0151(6) Uani 1 1 d . . .
O101 O 0.2526(3) 0.14298(18) 0.30161(10) 0.0193(5) Uani 1 1 d . . .
H101 H 0.1561 0.1092 0.2863 0.029 Uiso 1 1 calc R . .
B103 B 0.2173(4) 0.3346(3) 0.38705(18) 0.0168(7) Uani 1 1 d . . .
H103 H 0.2225 0.4007 0.3482 0.020 Uiso 1 1 calc R . .
B104 B 0.0544(4) 0.2164(3) 0.39065(18) 0.0157(7) Uani 1 1 d . . .
H104 H -0.0677 0.1897 0.3544 0.019 Uiso 1 1 calc R . .
B105 B 0.2285(4) 0.1283(3) 0.43802(18) 0.0163(7) Uani 1 1 d . . .
H105 H 0.2433 0.0327 0.4394 0.020 Uiso 1 1 calc R . .
B106 B 0.2874(5) 0.3751(3) 0.47861(18) 0.0164(7) Uani 1 1 d . . .
H106 H 0.3555 0.4601 0.4957 0.020 Uiso 1 1 calc R . .
B107 B 0.0555(5) 0.3449(3) 0.44677(19) 0.0183(7) Uani 1 1 d . . .
H107 H -0.0550 0.4071 0.4392 0.022 Uiso 1 1 calc R . .
B108 B 0.0620(5) 0.2015(3) 0.48147(18) 0.0166(7) Uani 1 1 d . . .
H108 H -0.0440 0.1508 0.5009 0.020 Uiso 1 1 calc R . .
B109 B 0.2939(5) 0.2185(3) 0.51642(18) 0.0176(7) Uani 1 1 d . . .
H109 H 0.3673 0.1809 0.5630 0.021 Uiso 1 1 calc R . .
C110 C 0.1500(4) 0.3162(3) 0.52160(16) 0.0174(6) Uani 1 1 d . . .
H110 H 0.1209 0.3535 0.5700 0.021 Uiso 1 1 calc R . .
C121 C 0.5868(4) 0.3482(3) 0.37696(16) 0.0197(7) Uani 1 1 d . . .
O121 O 0.6428(3) 0.4100(2) 0.34343(12) 0.0324(6) Uani 1 1 d . . .
C122 C 0.6031(4) 0.1138(3) 0.40671(16) 0.0193(7) Uani 1 1 d . . .
O122 O 0.6730(3) 0.0346(2) 0.38915(13) 0.0309(6) Uani 1 1 d . . .
C123 C 0.6368(4) 0.2926(3) 0.51570(17) 0.0184(7) Uani 1 1 d . . .
O123 O 0.7223(3) 0.3191(2) 0.56580(11) 0.0248(5) Uani 1 1 d . . .
Ru22 Ru 1.07750(3) 0.77405(2) 0.231567(12) 0.01201(6) Uani 1 1 d . . .
C201 C 0.8738(4) 0.8892(2) 0.23722(15) 0.0128(6) Uani 1 1 d . . .
O201 O 0.9038(3) 1.00760(16) 0.23955(11) 0.0168(5) Uani 1 1 d . . .
H201 H 0.8074 1.0415 0.2386 0.025 Uiso 1 1 calc R . .
B203 B 0.8709(4) 0.8085(3) 0.30426(17) 0.0134(7) Uani 1 1 d . . .
H203 H 0.9118 0.8452 0.3585 0.016 Uiso 1 1 calc R . .
B204 B 0.6797(4) 0.8406(3) 0.23937(18) 0.0144(7) Uani 1 1 d . . .
H204 H 0.5704 0.9029 0.2427 0.017 Uiso 1 1 calc R . .
B205 B 0.8079(4) 0.8022(3) 0.16743(18) 0.0143(7) Uani 1 1 d . . .
H205 H 0.7992 0.8339 0.1144 0.017 Uiso 1 1 calc R . .
B206 B 0.9024(4) 0.6561(3) 0.28399(17) 0.0147(7) Uani 1 1 d . . .
H206 H 0.9800 0.6028 0.3226 0.018 Uiso 1 1 calc R . .
B207 B 0.6822(4) 0.7100(3) 0.28353(18) 0.0153(7) Uani 1 1 d . . .
H207 H 0.5895 0.6981 0.3220 0.018 Uiso 1 1 calc R . .
B208 B 0.6381(5) 0.7051(3) 0.18905(18) 0.0164(7) Uani 1 1 d . . .
H208 H 0.5111 0.6894 0.1535 0.020 Uiso 1 1 calc R . .
B209 B 0.8553(5) 0.6507(3) 0.17925(18) 0.0167(7) Uani 1 1 d . . .
H209 H 0.8964 0.5935 0.1364 0.020 Uiso 1 1 calc R . .
C210 C 0.7327(4) 0.6068(2) 0.23257(15) 0.0157(6) Uani 1 1 d . . .
H210 H 0.6891 0.5187 0.2310 0.019 Uiso 1 1 calc R . .
C221 C 1.2514(4) 0.8485(3) 0.30351(16) 0.0167(6) Uani 1 1 d . . .
O221 O 1.3465(3) 0.88953(19) 0.34763(12) 0.0242(5) Uani 1 1 d . . .
C222 C 1.1792(4) 0.8380(3) 0.15634(17) 0.0220(7) Uani 1 1 d . . .
O222 O 1.2256(3) 0.8757(2) 0.10985(13) 0.0342(6) Uani 1 1 d . . .
C223 C 1.2142(4) 0.6340(3) 0.23154(16) 0.0178(7) Uani 1 1 d . . .
O223 O 1.2831(3) 0.54928(19) 0.23455(13) 0.0277(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru2 0.01065(12) 0.01305(12) 0.01312(12) 0.00140(9) 0.00188(9) -0.00027(9)
C1 0.0140(15) 0.0118(14) 0.0152(15) 0.0010(11) 0.0025(12) 0.0006(11)
O1 0.0174(11) 0.0213(11) 0.0175(11) 0.0082(9) 0.0040(9) 0.0038(9)
B3 0.0174(18) 0.0142(16) 0.0203(19) -0.0030(14) 0.0063(15) -0.0050(14)
B4 0.0152(17) 0.0159(17) 0.0161(17) -0.0023(13) 0.0031(14) -0.0010(14)
B5 0.0121(17) 0.0151(16) 0.0153(17) 0.0015(13) 0.0033(13) -0.0016(13)
B6 0.0119(17) 0.0245(19) 0.0150(18) -0.0007(14) -0.0010(14) -0.0052(14)
B7 0.0130(17) 0.0238(18) 0.0143(18) -0.0024(14) 0.0022(14) -0.0037(14)
B8 0.0129(17) 0.0189(17) 0.0203(19) 0.0009(14) 0.0003(14) 0.0025(14)
B9 0.0125(17) 0.0187(17) 0.0180(18) 0.0033(14) 0.0008(14) 0.0015(14)
C10 0.0148(16) 0.0245(17) 0.0156(16) 0.0042(13) 0.0014(12) 0.0006(13)
C21 0.0156(16) 0.0211(16) 0.0181(16) 0.0029(13) 0.0057(13) -0.0036(13)
O21 0.0268(13) 0.0182(12) 0.0370(14) -0.0001(10) 0.0152(11) 0.0028(10)
C22 0.0154(16) 0.0185(15) 0.0209(17) 0.0012(13) 0.0055(13) 0.0021(13)
O22 0.0219(13) 0.0392(15) 0.0255(13) -0.0052(11) -0.0075(11) 0.0006(11)
C23 0.0110(15) 0.0206(16) 0.0212(17) 0.0013(13) 0.0001(13) -0.0003(12)
O23 0.0218(13) 0.0357(14) 0.0289(14) 0.0137(11) 0.0064(11) -0.0018(11)
Ru12 0.01108(12) 0.01490(12) 0.01275(13) 0.00155(9) 0.00222(9) -0.00036(9)
C101 0.0140(15) 0.0168(15) 0.0139(15) -0.0001(12) -0.0001(12) -0.0017(12)
O101 0.0198(12) 0.0244(12) 0.0133(11) -0.0033(9) 0.0034(9) -0.0032(10)
B103 0.0138(17) 0.0218(18) 0.0145(17) 0.0048(14) -0.0005(14) -0.0009(14)
B104 0.0125(17) 0.0175(17) 0.0169(18) 0.0003(14) 0.0017(14) -0.0013(14)
B105 0.0124(17) 0.0199(17) 0.0169(18) -0.0007(14) 0.0044(14) -0.0011(14)
B106 0.0166(18) 0.0138(16) 0.0183(18) -0.0014(13) 0.0019(14) 0.0012(14)
B107 0.0152(18) 0.0153(17) 0.025(2) 0.0013(14) 0.0033(15) 0.0009(14)
B108 0.0130(17) 0.0209(18) 0.0169(18) 0.0012(14) 0.0061(14) -0.0001(14)
B109 0.0142(18) 0.0211(18) 0.0183(18) 0.0021(14) 0.0044(14) -0.0008(14)
C110 0.0135(15) 0.0215(16) 0.0168(16) -0.0019(12) 0.0026(12) -0.0020(12)
C121 0.0122(15) 0.0288(18) 0.0171(16) 0.0011(14) -0.0010(13) -0.0024(13)
O121 0.0266(14) 0.0446(16) 0.0261(14) 0.0149(12) -0.0005(11) -0.0124(12)
C122 0.0138(16) 0.0216(17) 0.0227(17) 0.0006(13) 0.0043(13) -0.0060(13)
O122 0.0218(13) 0.0192(12) 0.0519(17) -0.0074(11) 0.0107(12) -0.0014(10)
C123 0.0158(16) 0.0185(16) 0.0223(17) 0.0038(13) 0.0066(13) 0.0011(13)
O123 0.0206(12) 0.0321(13) 0.0200(12) 0.0016(10) -0.0021(10) -0.0040(10)
Ru22 0.00999(12) 0.01275(12) 0.01352(13) -0.00036(9) 0.00303(9) 0.00021(9)
C201 0.0130(15) 0.0101(13) 0.0148(15) 0.0000(11) 0.0012(12) -0.0014(11)
O201 0.0153(11) 0.0117(10) 0.0235(12) 0.0004(9) 0.0037(9) -0.0003(8)
B203 0.0119(17) 0.0138(16) 0.0151(17) 0.0004(13) 0.0039(13) 0.0022(13)
B204 0.0134(17) 0.0116(15) 0.0187(18) 0.0011(13) 0.0041(14) -0.0003(13)
B205 0.0125(17) 0.0160(16) 0.0150(17) 0.0000(13) 0.0045(13) -0.0011(13)
B206 0.0128(17) 0.0184(17) 0.0136(17) 0.0008(13) 0.0039(13) 0.0019(14)
B207 0.0109(17) 0.0191(17) 0.0159(17) 0.0010(14) 0.0021(13) -0.0006(14)
B208 0.0133(17) 0.0179(17) 0.0183(18) 0.0002(14) 0.0035(14) -0.0041(14)
B209 0.0160(18) 0.0167(17) 0.0170(18) 0.0012(14) 0.0015(14) -0.0007(14)
C210 0.0151(15) 0.0143(14) 0.0182(16) -0.0002(12) 0.0055(12) -0.0017(12)
C221 0.0126(15) 0.0145(15) 0.0238(17) 0.0007(13) 0.0050(13) 0.0012(12)
O221 0.0181(12) 0.0243(12) 0.0280(13) -0.0067(10) -0.0013(10) 0.0007(10)
C222 0.0149(16) 0.0248(17) 0.0266(19) 0.0040(14) 0.0031(14) 0.0026(13)
O222 0.0280(14) 0.0437(16) 0.0368(15) 0.0186(12) 0.0168(12) 0.0072(12)
C223 0.0147(16) 0.0201(16) 0.0192(16) -0.0026(13) 0.0060(13) -0.0022(13)
O223 0.0243(13) 0.0174(12) 0.0426(15) -0.0012(11) 0.0095(11) 0.0038(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Ru2 C23 91.36(13) . . ?
C21 Ru2 C22 93.89(13) . . ?
C23 Ru2 C22 95.06(12) . . ?
C21 Ru2 C1 101.85(12) . . ?
C23 Ru2 C1 162.07(12) . . ?
C22 Ru2 C1 96.06(12) . . ?
C21 Ru2 B6 102.78(13) . . ?
C23 Ru2 B6 81.87(12) . . ?
C22 Ru2 B6 163.09(13) . . ?
C1 Ru2 B6 83.41(12) . . ?
C21 Ru2 B3 86.24(12) . . ?
C23 Ru2 B3 126.33(12) . . ?
C22 Ru2 B3 138.61(12) . . ?
C1 Ru2 B3 44.10(12) . . ?
B6 Ru2 B3 47.05(12) . . ?
C21 Ru2 B9 154.82(13) . . ?
C23 Ru2 B9 80.30(12) . . ?
C22 Ru2 B9 110.40(13) . . ?
C1 Ru2 B9 82.66(12) . . ?
B6 Ru2 B9 52.72(13) . . ?
B3 Ru2 B9 79.93(12) . . ?
C21 Ru2 B5 145.53(12) . . ?
C23 Ru2 B5 122.75(12) . . ?
C22 Ru2 B5 88.29(12) . . ?
C1 Ru2 B5 43.81(11) . . ?
B6 Ru2 B5 79.62(13) . . ?
B3 Ru2 B5 70.17(12) . . ?
B9 Ru2 B5 46.02(12) . . ?
O1 C1 B4 119.4(2) . . ?
O1 C1 B5 124.9(2) . . ?
B4 C1 B5 70.2(2) . . ?
O1 C1 B3 128.4(2) . . ?
B4 C1 B3 69.6(2) . . ?
B5 C1 B3 106.3(2) . . ?
O1 C1 Ru2 120.9(2) . . ?
B4 C1 Ru2 119.7(2) . . ?
B5 C1 Ru2 75.37(16) . . ?
B3 C1 Ru2 74.91(16) . . ?
C1 B3 B7 106.8(2) . . ?
C1 B3 B6 113.0(2) . . ?
B7 B3 B6 59.75(19) . . ?
C1 B3 B4 53.34(18) . . ?
B7 B3 B4 58.19(19) . . ?
B6 B3 B4 102.1(2) . . ?
C1 B3 Ru2 61.00(14) . . ?
B7 B3 Ru2 111.68(19) . . ?
B6 B3 Ru2 66.00(14) . . ?
B4 B3 Ru2 99.50(18) . . ?
C1 B4 B7 111.9(3) . . ?
C1 B4 B8 111.3(2) . . ?
B7 B4 B8 61.4(2) . . ?
C1 B4 B3 57.07(19) . . ?
B7 B4 B3 60.17(19) . . ?
B8 B4 B3 103.4(2) . . ?
C1 B4 B5 56.59(18) . . ?
B7 B4 B5 102.7(2) . . ?
B8 B4 B5 59.47(18) . . ?
B3 B4 B5 91.0(2) . . ?
C1 B5 B9 114.1(2) . . ?
C1 B5 B8 107.3(2) . . ?
B9 B5 B8 59.98(19) . . ?
C1 B5 B4 53.18(17) . . ?
B9 B5 B4 102.5(2) . . ?
B8 B5 B4 58.53(18) . . ?
C1 B5 Ru2 60.82(15) . . ?
B9 B5 Ru2 66.78(15) . . ?
B8 B5 Ru2 112.1(2) . . ?
B4 B5 Ru2 98.83(18) . . ?
C10 B6 B7 54.99(19) . . ?
C10 B6 B3 107.6(2) . . ?
B7 B6 B3 59.99(19) . . ?
C10 B6 B9 50.83(17) . . ?
B7 B6 B9 86.6(2) . . ?
B3 B6 B9 99.6(2) . . ?
C10 B6 Ru2 113.1(2) . . ?
B7 B6 Ru2 112.6(2) . . ?
B3 B6 Ru2 66.95(15) . . ?
B9 B6 Ru2 64.11(13) . . ?
C10 B7 B4 108.3(2) . . ?
C10 B7 B6 55.66(19) . . ?
B4 B7 B6 104.9(2) . . ?
C10 B7 B3 108.4(2) . . ?
B4 B7 B3 61.64(19) . . ?
B6 B7 B3 60.25(19) . . ?
C10 B7 B8 55.02(19) . . ?
B4 B7 B8 59.61(19) . . ?
B6 B7 B8 93.1(2) . . ?
B3 B7 B8 103.2(2) . . ?
C10 B8 B4 107.7(3) . . ?
C10 B8 B9 56.02(19) . . ?
B4 B8 B9 104.8(2) . . ?
C10 B8 B5 107.9(3) . . ?
B4 B8 B5 62.00(18) . . ?
B9 B8 B5 59.61(18) . . ?
C10 B8 B7 54.88(19) . . ?
B4 B8 B7 58.98(19) . . ?
B9 B8 B7 93.3(2) . . ?
B5 B8 B7 102.8(2) . . ?
C10 B9 B5 108.0(2) . . ?
C10 B9 B8 55.27(18) . . ?
B5 B9 B8 60.40(19) . . ?
C10 B9 B6 50.65(17) . . ?
B5 B9 B6 99.8(2) . . ?
B8 B9 B6 87.0(2) . . ?
C10 B9 Ru2 112.0(2) . . ?
B5 B9 Ru2 67.20(15) . . ?
B8 B9 Ru2 112.7(2) . . ?
B6 B9 Ru2 63.18(14) . . ?
B7 C10 B8 70.1(2) . . ?
B7 C10 B6 69.3(2) . . ?
B8 C10 B6 111.8(3) . . ?
B7 C10 B9 111.5(3) . . ?
B8 C10 B9 68.7(2) . . ?
B6 C10 B9 78.5(2) . . ?
O21 C21 Ru2 175.7(3) . . ?
O22 C22 Ru2 175.5(3) . . ?
O23 C23 Ru2 175.3(3) . . ?
C121 Ru12 C122 93.10(13) . . ?
C121 Ru12 C123 92.39(12) . . ?
C122 Ru12 C123 94.34(13) . . ?
C121 Ru12 C101 102.39(12) . . ?
C122 Ru12 C101 93.97(12) . . ?
C123 Ru12 C101 162.61(12) . . ?
C121 Ru12 B106 100.30(13) . . ?
C122 Ru12 B106 166.60(12) . . ?
C123 Ru12 B106 84.78(13) . . ?
C101 Ru12 B106 83.60(12) . . ?
C121 Ru12 B103 84.78(13) . . ?
C122 Ru12 B103 135.74(13) . . ?
C123 Ru12 B103 129.91(13) . . ?
C101 Ru12 B103 44.30(12) . . ?
B106 Ru12 B103 47.17(12) . . ?
C121 Ru12 B109 151.50(13) . . ?
C122 Ru12 B109 114.72(13) . . ?
C123 Ru12 B109 80.02(12) . . ?
C101 Ru12 B109 82.63(12) . . ?
B106 Ru12 B109 51.93(12) . . ?
B103 Ru12 B109 79.50(13) . . ?
C121 Ru12 B105 146.28(12) . . ?
C122 Ru12 B105 89.67(12) . . ?
C123 Ru12 B105 120.92(12) . . ?
C101 Ru12 B105 43.90(12) . . ?
B106 Ru12 B105 79.42(12) . . ?
B103 Ru12 B105 70.27(12) . . ?
B109 Ru12 B105 46.09(12) . . ?
O101 C101 B104 119.3(2) . . ?
O101 C101 B105 126.1(2) . . ?
B104 C101 B105 70.2(2) . . ?
O101 C101 B103 127.2(2) . . ?
B104 C101 B103 69.4(2) . . ?
B105 C101 B103 106.2(2) . . ?
O101 C101 Ru12 120.8(2) . . ?
B104 C101 Ru12 119.9(2) . . ?
B105 C101 Ru12 75.82(16) . . ?
B103 C101 Ru12 74.81(16) . . ?
C101 B103 B107 107.4(2) . . ?
C101 B103 B106 112.7(2) . . ?
B107 B103 B106 59.79(19) . . ?
C101 B103 B104 53.64(18) . . ?
B107 B103 B104 58.51(18) . . ?
B106 B103 B104 102.0(2) . . ?
C101 B103 Ru12 60.89(15) . . ?
B107 B103 Ru12 112.3(2) . . ?
B106 B103 Ru12 66.01(15) . . ?
B104 B103 Ru12 99.87(19) . . ?
C101 B104 B108 111.1(2) . . ?
C101 B104 B107 111.5(2) . . ?
B108 B104 B107 61.6(2) . . ?
C101 B104 B103 56.96(18) . . ?
B108 B104 B103 103.2(2) . . ?
B107 B104 B103 59.78(19) . . ?
C101 B104 B105 56.48(18) . . ?
B108 B104 B105 59.49(19) . . ?
B107 B104 B105 102.8(2) . . ?
B103 B104 B105 90.9(2) . . ?
C101 B105 B109 113.3(2) . . ?
C101 B105 B108 107.0(2) . . ?
B109 B105 B108 60.00(19) . . ?
C101 B105 B104 53.31(18) . . ?
B109 B105 B104 101.9(2) . . ?
B108 B105 B104 58.14(19) . . ?
C101 B105 Ru12 60.28(14) . . ?
B109 B105 Ru12 66.59(15) . . ?
B108 B105 Ru12 111.9(2) . . ?
B104 B105 Ru12 98.49(18) . . ?
C110 B106 B107 55.24(19) . . ?
C110 B106 B103 107.7(2) . . ?
B107 B106 B103 59.81(19) . . ?
C110 B106 B109 51.11(18) . . ?
B107 B106 B109 87.2(2) . . ?
B103 B106 B109 100.0(2) . . ?
C110 B106 Ru12 113.9(2) . . ?
B107 B106 Ru12 112.9(2) . . ?
B103 B106 Ru12 66.82(16) . . ?
B109 B106 Ru12 64.70(14) . . ?
C110 B107 B104 107.8(3) . . ?
C110 B107 B106 55.71(19) . . ?
B104 B107 B106 104.8(2) . . ?
C110 B107 B103 108.6(3) . . ?
B104 B107 B103 61.71(19) . . ?
B106 B107 B103 60.40(19) . . ?
C110 B107 B108 54.72(18) . . ?
B104 B107 B108 59.14(19) . . ?
B106 B107 B108 92.7(2) . . ?
B103 B107 B108 102.8(2) . . ?
C110 B108 B104 108.1(2) . . ?
C110 B108 B109 55.56(19) . . ?
B104 B108 B109 104.8(2) . . ?
C110 B108 B105 108.2(2) . . ?
B104 B108 B105 62.4(2) . . ?
B109 B108 B105 59.73(19) . . ?
C110 B108 B107 54.99(19) . . ?
B104 B108 B107 59.22(19) . . ?
B109 B108 B107 92.7(2) . . ?
B105 B108 B107 103.1(2) . . ?
C110 B109 B105 108.4(3) . . ?
C110 B109 B108 55.24(19) . . ?
B105 B109 B108 60.27(19) . . ?
C110 B109 B106 51.47(18) . . ?
B105 B109 B106 100.5(2) . . ?
B108 B109 B106 87.5(2) . . ?
C110 B109 Ru12 112.9(2) . . ?
B105 B109 Ru12 67.32(15) . . ?
B108 B109 Ru12 112.7(2) . . ?
B106 B109 Ru12 63.37(14) . . ?
B108 C110 B107 70.3(2) . . ?
B108 C110 B109 69.2(2) . . ?
B107 C110 B109 111.3(3) . . ?
B108 C110 B106 111.3(3) . . ?
B107 C110 B106 69.0(2) . . ?
B109 C110 B106 77.4(2) . . ?
O121 C121 Ru12 175.0(3) . . ?
O122 C122 Ru12 176.5(3) . . ?
O123 C123 Ru12 175.1(3) . . ?
C222 Ru22 C223 94.97(13) . . ?
C222 Ru22 C221 94.36(13) . . ?
C223 Ru22 C221 90.85(13) . . ?
C222 Ru22 C201 98.44(12) . . ?
C223 Ru22 C201 162.88(11) . . ?
C221 Ru22 C201 98.66(12) . . ?
C222 Ru22 B206 157.60(13) . . ?
C223 Ru22 B206 79.98(12) . . ?
C221 Ru22 B206 107.45(12) . . ?
C201 Ru22 B206 83.59(12) . . ?
C222 Ru22 B209 105.24(13) . . ?
C223 Ru22 B209 82.55(13) . . ?
C221 Ru22 B209 159.75(12) . . ?
C201 Ru22 B209 83.68(12) . . ?
B206 Ru22 B209 52.62(12) . . ?
C222 Ru22 B203 142.41(13) . . ?
C223 Ru22 B203 122.58(12) . . ?
C221 Ru22 B203 87.51(12) . . ?
C201 Ru22 B203 44.43(11) . . ?
B206 Ru22 B203 46.67(12) . . ?
B209 Ru22 B203 80.12(12) . . ?
C222 Ru22 B205 86.00(12) . . ?
C223 Ru22 B205 126.90(12) . . ?
C221 Ru22 B205 142.13(12) . . ?
C201 Ru22 B205 44.25(11) . . ?
B206 Ru22 B205 79.95(12) . . ?
B209 Ru22 B205 46.83(12) . . ?
B203 Ru22 B205 70.59(12) . . ?
O201 C201 B204 119.4(2) . . ?
O201 C201 B205 126.8(2) . . ?
B204 C201 B205 69.9(2) . . ?
O201 C201 B203 126.9(2) . . ?
B204 C201 B203 69.6(2) . . ?
B205 C201 B203 105.9(2) . . ?
O201 C201 Ru22 121.38(19) . . ?
B204 C201 Ru22 119.25(19) . . ?
B205 C201 Ru22 75.02(16) . . ?
B203 C201 Ru22 74.72(16) . . ?
C201 B203 B207 107.1(2) . . ?
C201 B203 B206 113.7(2) . . ?
B207 B203 B206 59.60(18) . . ?
C201 B203 B204 53.26(17) . . ?
B207 B203 B204 58.46(17) . . ?
B206 B203 B204 102.3(2) . . ?
C201 B203 Ru22 60.85(15) . . ?
B207 B203 Ru22 111.75(19) . . ?
B206 B203 Ru22 66.57(15) . . ?
B204 B203 Ru22 99.08(18) . . ?
C201 B204 B207 111.6(2) . . ?
C201 B204 B208 111.6(2) . . ?
B207 B204 B208 61.27(18) . . ?
C201 B204 B203 57.13(18) . . ?
B207 B204 B203 59.56(18) . . ?
B208 B204 B203 102.8(2) . . ?
C201 B204 B205 56.92(18) . . ?
B207 B204 B205 102.7(2) . . ?
B208 B204 B205 59.61(18) . . ?
B203 B204 B205 91.1(2) . . ?
C201 B205 B208 107.3(2) . . ?
C201 B205 B209 113.6(2) . . ?
B208 B205 B209 59.74(19) . . ?
C201 B205 B204 53.23(17) . . ?
B208 B205 B204 58.60(18) . . ?
B209 B205 B204 102.3(2) . . ?
C201 B205 Ru22 60.73(15) . . ?
B208 B205 Ru22 111.65(19) . . ?
B209 B205 Ru22 66.37(15) . . ?
B204 B205 Ru22 98.76(18) . . ?
C210 B206 B207 55.49(18) . . ?
C210 B206 B203 108.1(2) . . ?
B207 B206 B203 60.16(18) . . ?
C210 B206 B209 50.62(17) . . ?
B207 B206 B209 87.1(2) . . ?
B203 B206 B209 100.1(2) . . ?
C210 B206 Ru22 112.4(2) . . ?
B207 B206 Ru22 112.3(2) . . ?
B203 B206 Ru22 66.76(15) . . ?
B209 B206 Ru22 63.73(13) . . ?
C210 B207 B204 108.2(2) . . ?
C210 B207 B206 55.87(19) . . ?
B204 B207 B206 105.3(2) . . ?
C210 B207 B203 108.5(2) . . ?
B204 B207 B203 61.98(18) . . ?
B206 B207 B203 60.25(18) . . ?
C210 B207 B208 54.75(19) . . ?
B204 B207 B208 59.61(18) . . ?
B206 B207 B208 93.3(2) . . ?
B203 B207 B208 103.4(2) . . ?
C210 B208 B204 108.0(2) . . ?
C210 B208 B209 55.59(19) . . ?
B204 B208 B209 105.0(2) . . ?
C210 B208 B205 108.2(2) . . ?
B204 B208 B205 61.80(18) . . ?
B209 B208 B205 60.20(18) . . ?
C210 B208 B207 55.04(19) . . ?
B204 B208 B207 59.11(18) . . ?
B209 B208 B207 93.0(2) . . ?
B205 B208 B207 102.8(2) . . ?
C210 B209 B208 55.04(19) . . ?
C210 B209 B205 107.6(3) . . ?
B208 B209 B205 60.05(18) . . ?
C210 B209 B206 50.72(17) . . ?
B208 B209 B206 86.7(2) . . ?
B205 B209 B206 99.7(2) . . ?
C210 B209 Ru22 112.5(2) . . ?
B208 B209 Ru22 112.2(2) . . ?
B205 B209 Ru22 66.81(14) . . ?
B206 B209 Ru22 63.65(13) . . ?
B208 C210 B207 70.2(2) . . ?
B208 C210 B209 69.4(2) . . ?
B207 C210 B209 111.7(2) . . ?
B208 C210 B206 111.8(2) . . ?
B207 C210 B206 68.6(2) . . ?
B209 C210 B206 78.7(2) . . ?
O221 C221 Ru22 176.3(3) . . ?
O222 C222 Ru22 174.7(3) . . ?
O223 C223 Ru22 174.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 C21 1.942(3) . ?
Ru2 C23 1.951(3) . ?
Ru2 C22 1.959(3) . ?
Ru2 C1 2.082(3) . ?
Ru2 B6 2.282(3) . ?
Ru2 B3 2.298(3) . ?
Ru2 B9 2.300(3) . ?
Ru2 B5 2.307(3) . ?
C1 O1 1.401(3) . ?
C1 B4 1.583(4) . ?
C1 B5 1.651(4) . ?
C1 B3 1.656(4) . ?
B3 B7 1.823(5) . ?
B3 B6 1.828(5) . ?
B3 B4 1.850(5) . ?
B4 B7 1.786(5) . ?
B4 B8 1.798(5) . ?
B4 B5 1.861(4) . ?
B5 B9 1.801(5) . ?
B5 B8 1.816(5) . ?
B6 C10 1.605(5) . ?
B6 B7 1.819(5) . ?
B6 B9 2.034(5) . ?
B7 C10 1.592(4) . ?
B7 B8 1.830(5) . ?
B8 C10 1.595(5) . ?
B8 B9 1.808(5) . ?
B9 C10 1.609(4) . ?
C21 O21 1.124(4) . ?
C22 O22 1.126(4) . ?
C23 O23 1.126(4) . ?
Ru12 C121 1.940(3) . ?
Ru12 C122 1.948(3) . ?
Ru12 C123 1.958(3) . ?
Ru12 C101 2.077(3) . ?
Ru12 B106 2.280(4) . ?
Ru12 B103 2.294(3) . ?
Ru12 B109 2.306(3) . ?
Ru12 B105 2.318(3) . ?
C101 O101 1.394(3) . ?
C101 B104 1.595(4) . ?
C101 B105 1.658(4) . ?
C101 B103 1.660(5) . ?
B103 B107 1.819(5) . ?
B103 B106 1.830(5) . ?
B103 B104 1.854(5) . ?
B104 B108 1.794(5) . ?
B104 B107 1.795(5) . ?
B104 B105 1.871(5) . ?
B105 B109 1.810(5) . ?
B105 B108 1.820(5) . ?
B106 C110 1.609(4) . ?
B106 B107 1.819(5) . ?
B106 B109 2.007(5) . ?
B107 C110 1.600(5) . ?
B107 B108 1.839(5) . ?
B108 C110 1.595(4) . ?
B108 B109 1.815(5) . ?
B109 C110 1.601(5) . ?
C121 O121 1.124(4) . ?
C122 O122 1.130(4) . ?
C123 O123 1.124(4) . ?
Ru22 C222 1.945(3) . ?
Ru22 C223 1.946(3) . ?
Ru22 C221 1.949(3) . ?
Ru22 C201 2.078(3) . ?
Ru22 B206 2.292(3) . ?
Ru22 B209 2.293(3) . ?
Ru22 B203 2.295(3) . ?
Ru22 B205 2.301(3) . ?
C201 O201 1.389(3) . ?
C201 B204 1.589(4) . ?
C201 B205 1.662(4) . ?
C201 B203 1.665(4) . ?
B203 B207 1.815(4) . ?
B203 B206 1.817(5) . ?
B203 B204 1.859(5) . ?
B204 B207 1.794(5) . ?
B204 B208 1.804(5) . ?
B204 B205 1.862(5) . ?
B205 B208 1.823(4) . ?
B205 B209 1.825(5) . ?
B206 C210 1.604(4) . ?
B206 B207 1.805(5) . ?
B206 B209 2.032(5) . ?
B207 C210 1.597(4) . ?
B207 B208 1.833(5) . ?
B208 C210 1.591(5) . ?
B208 B209 1.817(5) . ?
B209 C210 1.602(4) . ?
C221 O221 1.126(3) . ?
C222 O222 1.135(4) . ?
C223 O223 1.124(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O101 0.84 2.25 3.069(3) 165.6 .
O101 H101 O201 0.84 2.30 3.134(3) 175.7 1_445
O201 H201 O1 0.84 2.14 2.971(3) 170.6 1_565
data_5
loop_
_publ_author_name
A.Franken
P.Lei
T.D.McGrath
F.G.A.Stone
_publ_section_title
;
Carbonyl-metal fragment insertion into eight-vertex [closo-1-CB~7~H~8~]^-^.
Facile synthesis of ten-vertex metalladicarbollide complexes [2,2,2-(CO)~3~-
1-OH-closo-2,1,10-MC~2~B~7~H~8~]^n-^ {M= Fe, Ru (n = 0), Mn, Re (n = 1)}

;
_journal_name_full               Chem.Commun.
_journal_paper_doi               10.1039/B607768D
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H39 B7 Mn N O4 P2'
_chemical_formula_weight         802.28
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
?
;
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.022(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.972(2)
_cell_length_b                   15.004(3)
_cell_length_c                   17.410(3)
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.32
_cell_volume                     3895.9(11)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45746
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+2.7361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                8438
_reflns_number_total             10928
_reflns_threshold_expression     >2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29601(13) 0.68344(13) 0.21604(11) 0.0205(4) Uani 1 1 d . . .
O1 O 0.37556(10) 0.70200(11) 0.26153(9) 0.0299(3) Uani 1 1 d . . .
H1 H 0.3751(17) 0.7605(19) 0.2641(14) 0.036 Uiso 1 1 d . . .
Mn2 Mn 0.236225(19) 0.564766(19) 0.217891(15) 0.01634(8) Uani 1 1 d . . .
B3 B 0.28931(15) 0.65075(15) 0.12720(12) 0.0200(4) Uani 1 1 d . . .
H3 H 0.3497(15) 0.6413(15) 0.1008(13) 0.024 Uiso 1 1 d . . .
B4 B 0.25429(16) 0.76145(15) 0.16068(13) 0.0221(4) Uani 1 1 d . . .
H4 H 0.2906(15) 0.8278(15) 0.1598(13) 0.027 Uiso 1 1 d . . .
B5 B 0.19551(16) 0.70632(15) 0.23745(12) 0.0214(4) Uani 1 1 d . . .
H5 H 0.1915(15) 0.7377(15) 0.2947(13) 0.026 Uiso 1 1 d . . .
B6 B 0.18273(15) 0.59895(15) 0.09953(12) 0.0205(4) Uani 1 1 d . . .
H6 H 0.1733(15) 0.5485(15) 0.0588(13) 0.025 Uiso 1 1 d . . .
B7 B 0.20043(16) 0.71544(15) 0.07489(13) 0.0214(4) Uani 1 1 d . . .
H7 H 0.2069(15) 0.7446(15) 0.0199(13) 0.026 Uiso 1 1 d . . .
B8 B 0.13487(16) 0.75452(16) 0.15228(13) 0.0235(5) Uani 1 1 d . . .
H8 H 0.0924(16) 0.8110(16) 0.1548(13) 0.028 Uiso 1 1 d . . .
B9 B 0.11276(15) 0.64049(16) 0.18241(13) 0.0213(4) Uani 1 1 d . . .
H9 H 0.0529(15) 0.6173(15) 0.2017(13) 0.026 Uiso 1 1 d . . .
C10 C 0.10730(14) 0.67538(14) 0.09469(11) 0.0229(4) Uani 1 1 d . . .
H10 H 0.0506(16) 0.6744(15) 0.0566(13) 0.027 Uiso 1 1 d . . .
C21 C 0.33288(13) 0.49584(13) 0.21007(11) 0.0210(4) Uani 1 1 d . . .
O21 O 0.39391(10) 0.45126(10) 0.20211(9) 0.0290(3) Uani 1 1 d . . .
C22 C 0.23772(13) 0.54869(13) 0.31990(11) 0.0211(4) Uani 1 1 d . . .
O22 O 0.23547(11) 0.53920(11) 0.38526(8) 0.0322(4) Uani 1 1 d . . .
C23 C 0.16640(13) 0.46973(14) 0.20012(11) 0.0206(4) Uani 1 1 d . . .
O23 O 0.12136(10) 0.40806(10) 0.18766(9) 0.0305(3) Uani 1 1 d . . .
P1 P 0.85438(3) 0.86656(3) 0.32929(2) 0.01232(10) Uani 1 1 d . . .
N1 N 0.87894(10) 0.86873(10) 0.24270(8) 0.0147(3) Uani 1 1 d . . .
C111 C 0.88106(11) 0.96990(12) 0.37775(10) 0.0146(3) Uani 1 1 d . . .
C112 C 0.87005(13) 0.97886(14) 0.45622(11) 0.0213(4) Uani 1 1 d . . .
H112 H 0.8481 0.9303 0.4841 0.026 Uiso 1 1 calc R . .
C113 C 0.89133(14) 1.05881(14) 0.49328(11) 0.0255(4) Uani 1 1 d . . .
H113 H 0.8831 1.0656 0.5465 0.031 Uiso 1 1 calc R . .
C114 C 0.92467(14) 1.12884(14) 0.45255(12) 0.0263(4) Uani 1 1 d . . .
H114 H 0.9392 1.1836 0.4780 0.032 Uiso 1 1 calc R . .
C115 C 0.93693(14) 1.11977(13) 0.37527(12) 0.0251(4) Uani 1 1 d . . .
H115 H 0.9606 1.1679 0.3480 0.030 Uiso 1 1 calc R . .
C116 C 0.91466(13) 1.04031(12) 0.33746(11) 0.0189(4) Uani 1 1 d . . .
H116 H 0.9224 1.0342 0.2841 0.023 Uiso 1 1 calc R . .
C121 C 0.91852(12) 0.77952(12) 0.37923(10) 0.0139(3) Uani 1 1 d . . .
C122 C 1.00180(12) 0.75491(12) 0.35584(10) 0.0162(3) Uani 1 1 d . . .
H122 H 1.0250 0.7837 0.3133 0.019 Uiso 1 1 calc R . .
C123 C 1.05028(13) 0.68797(13) 0.39533(11) 0.0199(4) Uani 1 1 d . . .
H123 H 1.1071 0.6710 0.3797 0.024 Uiso 1 1 calc R . .
C124 C 1.01650(13) 0.64552(13) 0.45746(11) 0.0209(4) Uani 1 1 d . . .
H124 H 1.0500 0.5993 0.4838 0.025 Uiso 1 1 calc R . .
C125 C 0.93451(14) 0.67010(14) 0.48106(11) 0.0223(4) Uani 1 1 d . . .
H125 H 0.9117 0.6412 0.5238 0.027 Uiso 1 1 calc R . .
C126 C 0.88546(13) 0.73706(13) 0.44226(10) 0.0196(4) Uani 1 1 d . . .
H126 H 0.8290 0.7542 0.4586 0.023 Uiso 1 1 calc R . .
C131 C 0.73942(12) 0.84034(12) 0.34151(9) 0.0139(3) Uani 1 1 d . . .
C132 C 0.70840(13) 0.75549(12) 0.31960(11) 0.0186(4) Uani 1 1 d . . .
H132 H 0.7477 0.7140 0.2988 0.022 Uiso 1 1 calc R . .
C133 C 0.62089(13) 0.73174(13) 0.32808(11) 0.0210(4) Uani 1 1 d . . .
H133 H 0.6002 0.6738 0.3136 0.025 Uiso 1 1 calc R . .
C134 C 0.56298(13) 0.79228(14) 0.35778(11) 0.0216(4) Uani 1 1 d . . .
H134 H 0.5029 0.7755 0.3642 0.026 Uiso 1 1 calc R . .
C135 C 0.59258(13) 0.87677(14) 0.37802(11) 0.0220(4) Uani 1 1 d . . .
H135 H 0.5525 0.9185 0.3974 0.026 Uiso 1 1 calc R . .
C136 C 0.68090(12) 0.90110(13) 0.37016(10) 0.0175(4) Uani 1 1 d . . .
H136 H 0.7012 0.9593 0.3844 0.021 Uiso 1 1 calc R . .
P2 P 0.82858(3) 0.89083(3) 0.16127(2) 0.01226(10) Uani 1 1 d . . .
C211 C 0.82985(12) 0.79448(12) 0.10026(10) 0.0155(3) Uani 1 1 d . . .
C212 C 0.87016(13) 0.71678(13) 0.12863(12) 0.0211(4) Uani 1 1 d . . .
H212 H 0.8951 0.7138 0.1807 0.025 Uiso 1 1 calc R . .
C213 C 0.87406(15) 0.64324(14) 0.08072(14) 0.0291(5) Uani 1 1 d . . .
H213 H 0.9009 0.5896 0.1003 0.035 Uiso 1 1 calc R . .
C214 C 0.83934(16) 0.64758(15) 0.00520(14) 0.0330(5) Uani 1 1 d . . .
H214 H 0.8424 0.5970 -0.0273 0.040 Uiso 1 1 calc R . .
C215 C 0.80002(17) 0.72517(16) -0.02382(13) 0.0338(5) Uani 1 1 d . . .
H215 H 0.7765 0.7281 -0.0762 0.041 Uiso 1 1 calc R . .
C216 C 0.79496(15) 0.79848(14) 0.02352(11) 0.0246(4) Uani 1 1 d . . .
H216 H 0.7676 0.8518 0.0037 0.030 Uiso 1 1 calc R . .
C221 C 0.88458(12) 0.97837(12) 0.11445(10) 0.0147(3) Uani 1 1 d . . .
C222 C 0.84189(13) 1.02197(13) 0.05058(10) 0.0192(4) Uani 1 1 d . . .
H222 H 0.7811 1.0090 0.0343 0.023 Uiso 1 1 calc R . .
C223 C 0.88846(15) 1.08404(13) 0.01114(11) 0.0237(4) Uani 1 1 d . . .
H223 H 0.8601 1.1124 -0.0333 0.028 Uiso 1 1 calc R . .
C224 C 0.97593(15) 1.10502(13) 0.03600(12) 0.0249(4) Uani 1 1 d . . .
H224 H 1.0072 1.1484 0.0090 0.030 Uiso 1 1 calc R . .
C225 C 1.01814(14) 1.06344(13) 0.09961(12) 0.0237(4) Uani 1 1 d . . .
H225 H 1.0780 1.0791 0.1171 0.028 Uiso 1 1 calc R . .
C226 C 0.97334(12) 0.99849(12) 0.13843(11) 0.0178(4) Uani 1 1 d . . .
H226 H 1.0032 0.9680 0.1811 0.021 Uiso 1 1 calc R . .
C231 C 0.71395(12) 0.92465(12) 0.16435(9) 0.0140(3) Uani 1 1 d . . .
C232 C 0.64437(12) 0.86340(13) 0.15440(10) 0.0178(4) Uani 1 1 d . . .
H232 H 0.6561 0.8038 0.1397 0.021 Uiso 1 1 calc R . .
C233 C 0.55769(13) 0.88947(14) 0.16595(11) 0.0218(4) Uani 1 1 d . . .
H233 H 0.5103 0.8473 0.1601 0.026 Uiso 1 1 calc R . .
C234 C 0.53993(13) 0.97621(14) 0.18586(11) 0.0229(4) Uani 1 1 d . . .
H234 H 0.4803 0.9938 0.1930 0.027 Uiso 1 1 calc R . .
C235 C 0.60886(14) 1.03767(14) 0.19542(12) 0.0234(4) Uani 1 1 d . . .
H235 H 0.5966 1.0975 0.2091 0.028 Uiso 1 1 calc R . .
C236 C 0.69588(13) 1.01197(13) 0.18507(11) 0.0194(4) Uani 1 1 d . . .
H236 H 0.7433 1.0540 0.1921 0.023 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0214(9) 0.0207(10) 0.0192(9) -0.0018(7) 0.0015(7) -0.0005(8)
O1 0.0298(8) 0.0269(8) 0.0313(8) -0.0008(7) -0.0078(6) -0.0075(7)
Mn2 0.01732(14) 0.01701(15) 0.01467(13) 0.00057(10) 0.00125(10) 0.00154(11)
B3 0.0209(10) 0.0220(11) 0.0176(10) -0.0012(8) 0.0048(8) 0.0026(8)
B4 0.0286(11) 0.0181(11) 0.0204(10) 0.0014(8) 0.0065(9) 0.0003(9)
B5 0.0286(11) 0.0192(11) 0.0175(10) 0.0004(8) 0.0073(8) 0.0035(9)
B6 0.0241(11) 0.0204(11) 0.0169(10) 0.0010(8) 0.0007(8) 0.0011(9)
B7 0.0255(11) 0.0224(11) 0.0173(10) 0.0030(8) 0.0066(8) 0.0050(9)
B8 0.0268(11) 0.0237(11) 0.0211(10) 0.0057(9) 0.0095(9) 0.0071(9)
B9 0.0186(10) 0.0245(11) 0.0213(10) 0.0044(9) 0.0045(8) 0.0034(9)
C10 0.0223(10) 0.0263(11) 0.0202(9) 0.0056(8) 0.0020(8) 0.0038(8)
C21 0.0222(9) 0.0232(10) 0.0172(9) 0.0005(7) -0.0005(7) -0.0001(8)
O21 0.0265(8) 0.0309(8) 0.0293(8) -0.0013(6) 0.0014(6) 0.0097(7)
C22 0.0213(9) 0.0205(10) 0.0212(9) -0.0006(7) 0.0008(7) 0.0021(8)
O22 0.0391(9) 0.0392(9) 0.0182(7) 0.0036(6) 0.0016(6) 0.0087(7)
C23 0.0207(9) 0.0230(10) 0.0178(9) 0.0017(7) 0.0008(7) 0.0018(8)
O23 0.0296(8) 0.0271(8) 0.0338(8) -0.0004(7) -0.0024(6) -0.0052(7)
P1 0.0139(2) 0.0125(2) 0.01073(19) 0.00024(16) 0.00199(15) 0.00064(16)
N1 0.0150(7) 0.0177(8) 0.0115(7) 0.0018(6) 0.0019(5) 0.0023(6)
C111 0.0136(8) 0.0157(8) 0.0144(8) -0.0021(7) 0.0005(6) 0.0017(7)
C112 0.0243(10) 0.0234(10) 0.0164(9) -0.0002(7) 0.0031(7) -0.0022(8)
C113 0.0292(11) 0.0303(11) 0.0168(9) -0.0083(8) 0.0010(8) -0.0001(9)
C114 0.0284(11) 0.0196(10) 0.0299(11) -0.0104(8) -0.0021(8) -0.0007(8)
C115 0.0291(11) 0.0164(9) 0.0299(11) -0.0012(8) 0.0035(8) -0.0042(8)
C116 0.0226(9) 0.0164(9) 0.0180(9) -0.0014(7) 0.0039(7) 0.0002(7)
C121 0.0170(8) 0.0129(8) 0.0114(7) 0.0000(6) -0.0006(6) 0.0010(7)
C122 0.0193(9) 0.0149(8) 0.0147(8) -0.0006(7) 0.0027(7) -0.0010(7)
C123 0.0190(9) 0.0192(9) 0.0211(9) -0.0013(7) 0.0002(7) 0.0036(7)
C124 0.0261(10) 0.0170(9) 0.0185(9) 0.0018(7) -0.0037(7) 0.0019(8)
C125 0.0272(10) 0.0238(10) 0.0157(8) 0.0057(7) 0.0012(7) 0.0006(8)
C126 0.0197(9) 0.0232(10) 0.0162(8) 0.0034(7) 0.0042(7) 0.0024(7)
C131 0.0155(8) 0.0148(8) 0.0115(7) 0.0028(6) 0.0007(6) -0.0004(7)
C132 0.0229(9) 0.0146(9) 0.0185(8) -0.0002(7) 0.0027(7) 0.0004(7)
C133 0.0245(10) 0.0164(9) 0.0219(9) 0.0036(7) 0.0011(7) -0.0061(7)
C134 0.0162(9) 0.0259(10) 0.0223(9) 0.0066(8) 0.0003(7) -0.0024(8)
C135 0.0173(9) 0.0235(10) 0.0255(10) -0.0001(8) 0.0034(7) 0.0033(8)
C136 0.0175(9) 0.0163(9) 0.0188(8) -0.0012(7) 0.0017(7) -0.0003(7)
P2 0.0147(2) 0.0115(2) 0.01070(19) 0.00011(16) 0.00153(15) 0.00103(16)
C211 0.0179(8) 0.0129(8) 0.0160(8) -0.0013(7) 0.0038(7) 0.0000(7)
C212 0.0216(9) 0.0168(9) 0.0250(10) -0.0009(7) 0.0020(8) 0.0000(7)
C213 0.0282(11) 0.0151(10) 0.0440(13) -0.0049(9) 0.0031(9) 0.0016(8)
C214 0.0345(12) 0.0233(11) 0.0419(13) -0.0192(10) 0.0067(10) -0.0016(9)
C215 0.0443(14) 0.0335(12) 0.0230(10) -0.0125(9) -0.0006(9) -0.0034(10)
C216 0.0349(11) 0.0203(10) 0.0178(9) -0.0033(8) -0.0019(8) 0.0018(8)
C221 0.0199(9) 0.0114(8) 0.0134(8) -0.0015(6) 0.0056(6) 0.0003(7)
C222 0.0264(10) 0.0175(9) 0.0139(8) 0.0000(7) 0.0029(7) 0.0031(7)
C223 0.0379(12) 0.0163(9) 0.0181(9) 0.0039(7) 0.0094(8) 0.0046(8)
C224 0.0369(12) 0.0147(9) 0.0260(10) -0.0019(8) 0.0195(9) -0.0023(8)
C225 0.0210(9) 0.0212(10) 0.0306(10) -0.0074(8) 0.0121(8) -0.0036(8)
C226 0.0197(9) 0.0164(9) 0.0180(8) -0.0032(7) 0.0050(7) 0.0014(7)
C231 0.0150(8) 0.0159(8) 0.0109(7) 0.0023(6) 0.0007(6) 0.0029(7)
C232 0.0208(9) 0.0167(9) 0.0157(8) -0.0001(7) 0.0007(7) 0.0002(7)
C233 0.0176(9) 0.0269(10) 0.0204(9) 0.0014(8) -0.0001(7) -0.0029(8)
C234 0.0177(9) 0.0315(11) 0.0198(9) 0.0055(8) 0.0045(7) 0.0077(8)
C235 0.0250(10) 0.0191(10) 0.0267(10) 0.0030(8) 0.0063(8) 0.0084(8)
C236 0.0206(9) 0.0154(9) 0.0225(9) 0.0009(7) 0.0031(7) 0.0018(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 B4 117.47(17) . . ?
O1 C1 B3 125.45(17) . . ?
B4 C1 B3 70.07(14) . . ?
O1 C1 B5 126.15(17) . . ?
B4 C1 B5 70.33(14) . . ?
B3 C1 B5 107.67(16) . . ?
O1 C1 Mn2 121.97(14) . . ?
B4 C1 Mn2 120.56(14) . . ?
B3 C1 Mn2 75.78(11) . . ?
B5 C1 Mn2 75.99(11) . . ?
H1 O1 C1 102.6(17) . . ?
C23 Mn2 C22 91.18(9) . . ?
C23 Mn2 C21 89.45(9) . . ?
C22 Mn2 C21 93.30(9) . . ?
C23 Mn2 C1 166.04(8) . . ?
C22 Mn2 C1 99.77(8) . . ?
C21 Mn2 C1 98.47(9) . . ?
C23 Mn2 B6 82.19(9) . . ?
C22 Mn2 B6 158.48(9) . . ?
C21 Mn2 B6 107.02(9) . . ?
C1 Mn2 B6 84.50(8) . . ?
C23 Mn2 B9 84.21(9) . . ?
C22 Mn2 B9 106.49(9) . . ?
C21 Mn2 B9 159.29(8) . . ?
C1 Mn2 B9 84.39(8) . . ?
B6 Mn2 B9 52.63(8) . . ?
C23 Mn2 B3 125.37(8) . . ?
C22 Mn2 B3 143.43(9) . . ?
C21 Mn2 B3 86.56(9) . . ?
C1 Mn2 B3 44.47(8) . . ?
B6 Mn2 B3 47.85(8) . . ?
B9 Mn2 B3 81.18(8) . . ?
C23 Mn2 B5 128.44(9) . . ?
C22 Mn2 B5 87.53(8) . . ?
C21 Mn2 B5 142.10(9) . . ?
C1 Mn2 B5 44.42(8) . . ?
B6 Mn2 B5 80.82(8) . . ?
B9 Mn2 B5 47.51(9) . . ?
B3 Mn2 B5 71.31(8) . . ?
C1 B3 B6 111.45(16) . . ?
C1 B3 B7 107.30(15) . . ?
B6 B3 B7 60.40(13) . . ?
C1 B3 B4 54.71(12) . . ?
B6 B3 B4 101.69(15) . . ?
B7 B3 B4 57.70(12) . . ?
C1 B3 Mn2 59.75(10) . . ?
B6 B3 Mn2 65.11(10) . . ?
B7 B3 Mn2 111.73(13) . . ?
B4 B3 Mn2 99.62(12) . . ?
C1 B4 B7 110.22(16) . . ?
C1 B4 B8 109.93(16) . . ?
B7 B4 B8 61.96(13) . . ?
C1 B4 B3 55.22(12) . . ?
B7 B4 B3 60.41(12) . . ?
B8 B4 B3 103.38(16) . . ?
C1 B4 B5 55.12(12) . . ?
B7 B4 B5 102.91(16) . . ?
B8 B4 B5 59.90(13) . . ?
B3 B4 B5 89.55(14) . . ?
C1 B5 B9 111.88(16) . . ?
C1 B5 B8 107.71(15) . . ?
B9 B5 B8 60.77(13) . . ?
C1 B5 B4 54.55(12) . . ?
B9 B5 B4 102.08(15) . . ?
B8 B5 B4 58.04(12) . . ?
C1 B5 Mn2 59.59(10) . . ?
B9 B5 Mn2 65.30(10) . . ?
B8 B5 Mn2 112.05(13) . . ?
B4 B5 Mn2 99.21(12) . . ?
C10 B6 B3 107.95(17) . . ?
C10 B6 B7 54.53(12) . . ?
B3 B6 B7 60.42(13) . . ?
C10 B6 B9 52.58(12) . . ?
B3 B6 B9 100.62(14) . . ?
B7 B6 B9 88.08(14) . . ?
C10 B6 Mn2 114.28(14) . . ?
B3 B6 Mn2 67.04(10) . . ?
B7 B6 Mn2 113.22(13) . . ?
B9 B6 Mn2 63.85(9) . . ?
C10 B7 B4 107.96(16) . . ?
C10 B7 B6 55.70(13) . . ?
B4 B7 B6 103.85(15) . . ?
C10 B7 B3 107.87(16) . . ?
B4 B7 B3 61.89(13) . . ?
B6 B7 B3 59.18(12) . . ?
C10 B7 B8 54.73(13) . . ?
B4 B7 B8 59.30(13) . . ?
B6 B7 B8 92.03(14) . . ?
B3 B7 B8 102.56(15) . . ?
C10 B8 B4 107.40(16) . . ?
C10 B8 B5 107.54(16) . . ?
B4 B8 B5 62.06(13) . . ?
C10 B8 B9 55.72(13) . . ?
B4 B8 B9 103.67(15) . . ?
B5 B8 B9 58.95(12) . . ?
C10 B8 B7 54.66(13) . . ?
B4 B8 B7 58.75(13) . . ?
B5 B8 B7 102.18(15) . . ?
B9 B8 B7 91.93(15) . . ?
C10 B9 B5 107.64(16) . . ?
C10 B9 B8 54.47(13) . . ?
B5 B9 B8 60.28(13) . . ?
C10 B9 B6 52.44(12) . . ?
B5 B9 B6 100.36(14) . . ?
B8 B9 B6 87.97(13) . . ?
C10 B9 Mn2 113.83(14) . . ?
B5 B9 Mn2 67.20(10) . . ?
B8 B9 Mn2 113.14(13) . . ?
B6 B9 Mn2 63.52(9) . . ?
B7 C10 B8 70.61(15) . . ?
B7 C10 B6 69.76(14) . . ?
B8 C10 B6 111.01(17) . . ?
B7 C10 B9 110.94(17) . . ?
B8 C10 B9 69.81(14) . . ?
B6 C10 B9 74.99(14) . . ?
O21 C21 Mn2 177.39(17) . . ?
O22 C22 Mn2 177.54(18) . . ?
O23 C23 Mn2 179.15(18) . . ?
N1 P1 C111 111.69(8) . . ?
N1 P1 C131 114.97(8) . . ?
C111 P1 C131 108.05(8) . . ?
N1 P1 C121 108.45(8) . . ?
C111 P1 C121 108.22(8) . . ?
C131 P1 C121 105.08(8) . . ?
P2 N1 P1 136.53(10) . . ?
C116 C111 C112 120.04(17) . . ?
C116 C111 P1 119.76(13) . . ?
C112 C111 P1 120.19(14) . . ?
C113 C112 C111 119.77(18) . . ?
C114 C113 C112 119.79(18) . . ?
C115 C114 C113 120.59(18) . . ?
C114 C115 C116 119.98(19) . . ?
C111 C116 C115 119.81(18) . . ?
C122 C121 C126 119.74(16) . . ?
C122 C121 P1 120.27(13) . . ?
C126 C121 P1 119.99(14) . . ?
C123 C122 C121 119.33(17) . . ?
C122 C123 C124 120.54(18) . . ?
C125 C124 C123 120.28(18) . . ?
C124 C125 C126 119.78(18) . . ?
C125 C126 C121 120.32(17) . . ?
C136 C131 C132 119.46(17) . . ?
C136 C131 P1 122.73(14) . . ?
C132 C131 P1 117.80(14) . . ?
C133 C132 C131 120.19(18) . . ?
C132 C133 C134 120.13(18) . . ?
C135 C134 C133 120.01(18) . . ?
C134 C135 C136 120.24(18) . . ?
C131 C136 C135 119.94(18) . . ?
N1 P2 C221 110.86(8) . . ?
N1 P2 C211 109.43(8) . . ?
C221 P2 C211 106.94(8) . . ?
N1 P2 C231 114.50(8) . . ?
C221 P2 C231 107.04(8) . . ?
C211 P2 C231 107.76(8) . . ?
C212 C211 C216 119.59(17) . . ?
C212 C211 P2 119.61(14) . . ?
C216 C211 P2 120.70(14) . . ?
C211 C212 C213 119.70(19) . . ?
C214 C213 C212 120.4(2) . . ?
C213 C214 C215 120.29(19) . . ?
C214 C215 C216 119.8(2) . . ?
C215 C216 C211 120.19(19) . . ?
C226 C221 C222 119.75(17) . . ?
C226 C221 P2 119.69(14) . . ?
C222 C221 P2 120.40(14) . . ?
C223 C222 C221 119.74(19) . . ?
C224 C223 C222 120.30(19) . . ?
C225 C224 C223 120.38(18) . . ?
C224 C225 C226 120.11(19) . . ?
C221 C226 C225 119.66(18) . . ?
C232 C231 C236 119.64(17) . . ?
C232 C231 P2 121.20(14) . . ?
C236 C231 P2 118.81(14) . . ?
C233 C232 C231 119.77(18) . . ?
C234 C233 C232 120.41(19) . . ?
C233 C234 C235 120.09(18) . . ?
C234 C235 C236 119.93(19) . . ?
C235 C236 C231 120.14(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.399(2) . ?
C1 B4 1.607(3) . ?
C1 B3 1.617(3) . ?
C1 B5 1.618(3) . ?
C1 Mn2 1.994(2) . ?
O1 H1 0.88(3) . ?
Mn2 C23 1.779(2) . ?
Mn2 C22 1.790(2) . ?
Mn2 C21 1.793(2) . ?
Mn2 B6 2.205(2) . ?
Mn2 B9 2.211(2) . ?
Mn2 B3 2.238(2) . ?
Mn2 B5 2.244(2) . ?
B3 B6 1.802(3) . ?
B3 B7 1.825(3) . ?
B3 B4 1.851(3) . ?
B4 B7 1.774(3) . ?
B4 B8 1.784(3) . ?
B4 B5 1.858(3) . ?
B5 B9 1.795(3) . ?
B5 B8 1.819(3) . ?
B6 C10 1.607(3) . ?
B6 B7 1.825(3) . ?
B6 B9 1.958(3) . ?
B7 C10 1.584(3) . ?
B7 B8 1.832(3) . ?
B8 C10 1.585(3) . ?
B8 B9 1.828(3) . ?
B9 C10 1.610(3) . ?
C21 O21 1.151(2) . ?
C22 O22 1.150(2) . ?
C23 O23 1.154(2) . ?
P1 N1 1.5830(15) . ?
P1 C111 1.7935(18) . ?
P1 C131 1.7963(18) . ?
P1 C121 1.7993(18) . ?
N1 P2 1.5815(15) . ?
C111 C116 1.387(3) . ?
C111 C112 1.397(2) . ?
C112 C113 1.386(3) . ?
C113 C114 1.385(3) . ?
C114 C115 1.381(3) . ?
C115 C116 1.388(3) . ?
C121 C122 1.395(3) . ?
C121 C126 1.396(2) . ?
C122 C123 1.386(3) . ?
C123 C124 1.388(3) . ?
C124 C125 1.378(3) . ?
C125 C126 1.385(3) . ?
C131 C136 1.387(3) . ?
C131 C132 1.397(3) . ?
C132 C133 1.378(3) . ?
C133 C134 1.387(3) . ?
C134 C135 1.378(3) . ?
C135 C136 1.390(3) . ?
P2 C221 1.7922(18) . ?
P2 C211 1.7949(18) . ?
P2 C231 1.7950(18) . ?
C211 C212 1.384(3) . ?
C211 C216 1.393(3) . ?
C212 C213 1.387(3) . ?
C213 C214 1.372(3) . ?
C214 C215 1.380(3) . ?
C215 C216 1.380(3) . ?
C221 C226 1.391(3) . ?
C221 C222 1.396(2) . ?
C222 C223 1.382(3) . ?
C223 C224 1.379(3) . ?
C224 C225 1.376(3) . ?
C225 C226 1.391(3) . ?
C231 C232 1.389(3) . ?
C231 C236 1.392(3) . ?
C232 C233 1.387(3) . ?
C233 C234 1.379(3) . ?
C234 C235 1.383(3) . ?
C235 C236 1.386(3) . ?
data_6
loop_
_publ_author_name
A.Franken
P.Lei
T.D.McGrath
F.G.A.Stone
_publ_section_title
;
Carbonyl-metal fragment insertion into eight-vertex [closo-1-CB~7~H~8~]^-^.
Facile synthesis of ten-vertex metalladicarbollide complexes [2,2,2-(CO)~3~-
1-OH-closo-2,1,10-MC~2~B~7~H~8~]^n-^ {M= Fe, Ru (n = 0), Mn, Re (n = 1)}

;
_journal_name_full               Chem.Commun.
_journal_paper_doi               10.1039/B607768D
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H39 B7 N O4 P2 Re'
_chemical_formula_weight         933.54
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
?
;
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.085(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.098(3)
_cell_length_b                   15.289(3)
_cell_length_c                   17.297(4)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.35
_cell_volume                     3953.1(14)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.69
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+2.0053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                7985
_reflns_number_total             10667
_reflns_threshold_expression     >2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1054(2) 0.4266(2) 0.11391(19) 0.0172(8) Uani 1 1 d . . .
O1 O 0.03656(16) 0.48287(17) 0.08134(14) 0.0258(6) Uani 1 1 d . . .
H1 H 0.0000 0.4549 0.0495 0.031 Uiso 1 1 calc R . .
Re1 Re 0.205616(9) 0.473460(10) 0.201721(7) 0.01680(5) Uani 1 1 d . . .
B3 B 0.1946(3) 0.4064(3) 0.0755(2) 0.0219(10) Uani 1 1 d . . .
H3 H 0.205(2) 0.439(2) 0.028(2) 0.026 Uiso 1 1 d . . .
B4 B 0.1025(3) 0.3290(3) 0.0807(2) 0.0221(10) Uani 1 1 d . . .
H4 H 0.049(2) 0.315(2) 0.037(2) 0.026 Uiso 1 1 d . . .
B5 B 0.1000(3) 0.3565(3) 0.1839(2) 0.0194(9) Uani 1 1 d . . .
H5 H 0.043(2) 0.352(2) 0.212(2) 0.023 Uiso 1 1 d . . .
B6 B 0.2822(3) 0.3598(3) 0.1487(3) 0.0288(11) Uani 1 1 d . . .
H6 H 0.353(3) 0.368(2) 0.147(2) 0.035 Uiso 1 1 d . . .
B7 B 0.2128(3) 0.2898(3) 0.0785(3) 0.0301(11) Uani 1 1 d . . .
H7 H 0.232(2) 0.250(3) 0.030(2) 0.036 Uiso 1 1 d . . .
B8 B 0.1466(3) 0.2548(3) 0.1543(3) 0.0288(11) Uani 1 1 d . . .
H8 H 0.114(2) 0.193(3) 0.163(2) 0.035 Uiso 1 1 d . . .
B9 B 0.2142(3) 0.3230(3) 0.2266(3) 0.0271(11) Uani 1 1 d . . .
H9 H 0.226(2) 0.304(2) 0.290(2) 0.033 Uiso 1 1 d . . .
C10 C 0.2521(3) 0.2622(3) 0.1646(3) 0.0334(11) Uani 1 1 d . . .
H10 H 0.300(3) 0.215(3) 0.172(2) 0.040 Uiso 1 1 d . . .
C21 C 0.1478(2) 0.5859(3) 0.1942(2) 0.0274(10) Uani 1 1 d . . .
O21 O 0.11388(18) 0.6530(2) 0.18879(19) 0.0418(9) Uani 1 1 d . . .
C22 C 0.3181(2) 0.5308(3) 0.2028(2) 0.0254(9) Uani 1 1 d . . .
O22 O 0.38620(17) 0.5636(2) 0.19851(16) 0.0350(7) Uani 1 1 d . . .
C23 C 0.2165(2) 0.4815(3) 0.3132(2) 0.0279(10) Uani 1 1 d . . .
O23 O 0.2189(2) 0.4813(2) 0.37991(16) 0.0443(9) Uani 1 1 d . . .
P1 P 0.63680(5) 0.63861(6) 0.17311(5) 0.01315(19) Uani 1 1 d . . .
N1 N 0.61532(17) 0.63120(19) 0.25938(15) 0.0140(6) Uani 1 1 d . . .
C111 C 0.6139(2) 0.5383(2) 0.12093(19) 0.0153(8) Uani 1 1 d . . .
C112 C 0.6245(2) 0.5323(3) 0.0423(2) 0.0204(8) Uani 1 1 d . . .
H112 H 0.6420 0.5821 0.0154 0.024 Uiso 1 1 calc R . .
C113 C 0.6094(2) 0.4539(3) 0.0040(2) 0.0258(10) Uani 1 1 d . . .
H113 H 0.6172 0.4495 -0.0495 0.031 Uiso 1 1 calc R . .
C114 C 0.5833(2) 0.3820(3) 0.0421(2) 0.0278(10) Uani 1 1 d . . .
H114 H 0.5731 0.3280 0.0151 0.033 Uiso 1 1 calc R . .
C115 C 0.5718(2) 0.3876(3) 0.1194(2) 0.0273(9) Uani 1 1 d . . .
H115 H 0.5536 0.3375 0.1456 0.033 Uiso 1 1 calc R . .
C116 C 0.5866(2) 0.4657(2) 0.1589(2) 0.0217(8) Uani 1 1 d . . .
H116 H 0.5781 0.4696 0.2122 0.026 Uiso 1 1 calc R . .
C121 C 0.7493(2) 0.6706(2) 0.16475(18) 0.0139(7) Uani 1 1 d . . .
C122 C 0.8112(2) 0.6133(2) 0.14199(18) 0.0162(8) Uani 1 1 d . . .
H122 H 0.7945 0.5544 0.1296 0.019 Uiso 1 1 calc R . .
C123 C 0.8970(2) 0.6409(3) 0.1372(2) 0.0214(9) Uani 1 1 d . . .
H123 H 0.9394 0.6012 0.1213 0.026 Uiso 1 1 calc R . .
C124 C 0.9215(2) 0.7260(3) 0.1554(2) 0.0225(9) Uani 1 1 d . . .
H124 H 0.9806 0.7452 0.1515 0.027 Uiso 1 1 calc R . .
C125 C 0.8603(2) 0.7832(2) 0.1794(2) 0.0211(8) Uani 1 1 d . . .
H125 H 0.8774 0.8418 0.1924 0.025 Uiso 1 1 calc R . .
C126 C 0.7748(2) 0.7560(2) 0.1847(2) 0.0179(8) Uani 1 1 d . . .
H126 H 0.7330 0.7955 0.2018 0.021 Uiso 1 1 calc R . .
C131 C 0.5679(2) 0.7230(2) 0.12365(18) 0.0145(8) Uani 1 1 d . . .
C132 C 0.5942(2) 0.7656(2) 0.05989(19) 0.0201(8) Uani 1 1 d . . .
H132 H 0.6487 0.7499 0.0419 0.024 Uiso 1 1 calc R . .
C133 C 0.5412(2) 0.8311(3) 0.0223(2) 0.0243(9) Uani 1 1 d . . .
H133 H 0.5596 0.8609 -0.0210 0.029 Uiso 1 1 calc R . .
C134 C 0.4620(2) 0.8529(3) 0.0477(2) 0.0238(9) Uani 1 1 d . . .
H134 H 0.4254 0.8975 0.0218 0.029 Uiso 1 1 calc R . .
C135 C 0.4354(2) 0.8102(2) 0.1105(2) 0.0206(8) Uani 1 1 d . . .
H135 H 0.3803 0.8255 0.1276 0.025 Uiso 1 1 calc R . .
C136 C 0.4878(2) 0.7456(2) 0.14901(19) 0.0166(8) Uani 1 1 d . . .
H136 H 0.4692 0.7168 0.1926 0.020 Uiso 1 1 calc R . .
P2 P 0.66876(6) 0.60971(6) 0.34231(5) 0.01323(19) Uani 1 1 d . . .
C211 C 0.7825(2) 0.5763(2) 0.33948(18) 0.0147(8) Uani 1 1 d . . .
C212 C 0.7998(2) 0.4909(3) 0.3198(2) 0.0214(9) Uani 1 1 d . . .
H212 H 0.7529 0.4489 0.3145 0.026 Uiso 1 1 calc R . .
C213 C 0.8848(2) 0.4666(3) 0.3079(2) 0.0258(9) Uani 1 1 d . . .
H213 H 0.8965 0.4076 0.2952 0.031 Uiso 1 1 calc R . .
C214 C 0.9526(2) 0.5270(3) 0.3143(2) 0.0246(9) Uani 1 1 d . . .
H214 H 1.0108 0.5104 0.3051 0.030 Uiso 1 1 calc R . .
C215 C 0.9355(2) 0.6122(3) 0.3343(2) 0.0217(9) Uani 1 1 d . . .
H215 H 0.9823 0.6542 0.3386 0.026 Uiso 1 1 calc R . .
C216 C 0.8513(2) 0.6368(2) 0.34787(19) 0.0168(8) Uani 1 1 d . . .
H216 H 0.8405 0.6951 0.3630 0.020 Uiso 1 1 calc R . .
C221 C 0.6135(2) 0.5245(2) 0.38710(19) 0.0158(7) Uani 1 1 d . . .
C222 C 0.5241(2) 0.5067(2) 0.3598(2) 0.0193(8) Uani 1 1 d . . .
H222 H 0.4938 0.5388 0.3171 0.023 Uiso 1 1 calc R . .
C223 C 0.4796(3) 0.4423(3) 0.3950(2) 0.0267(9) Uani 1 1 d . . .
H223 H 0.4190 0.4292 0.3755 0.032 Uiso 1 1 calc R . .
C224 C 0.5226(3) 0.3974(3) 0.4579(2) 0.0291(9) Uani 1 1 d . . .
H224 H 0.4916 0.3534 0.4823 0.035 Uiso 1 1 calc R . .
C225 C 0.6107(3) 0.4158(3) 0.4858(2) 0.0281(9) Uani 1 1 d . . .
H225 H 0.6397 0.3850 0.5300 0.034 Uiso 1 1 calc R . .
C226 C 0.6567(2) 0.4778(2) 0.4508(2) 0.0205(8) Uani 1 1 d . . .
H226 H 0.7178 0.4890 0.4697 0.025 Uiso 1 1 calc R . .
C231 C 0.6724(2) 0.7050(2) 0.4034(2) 0.0162(8) Uani 1 1 d . . .
C232 C 0.6450(2) 0.7843(2) 0.3704(2) 0.0191(8) Uani 1 1 d . . .
H232 H 0.6236 0.7878 0.3162 0.023 Uiso 1 1 calc R . .
C233 C 0.6487(2) 0.8580(3) 0.4159(2) 0.0263(9) Uani 1 1 d . . .
H233 H 0.6306 0.9127 0.3929 0.032 Uiso 1 1 calc R . .
C234 C 0.6783(2) 0.8531(3) 0.4946(2) 0.0279(10) Uani 1 1 d . . .
H234 H 0.6803 0.9042 0.5260 0.033 Uiso 1 1 calc R . .
C235 C 0.7049(3) 0.7744(3) 0.5274(2) 0.0305(10) Uani 1 1 d . . .
H235 H 0.7255 0.7711 0.5818 0.037 Uiso 1 1 calc R . .
C236 C 0.7022(2) 0.7000(3) 0.4828(2) 0.0249(9) Uani 1 1 d . . .
H236 H 0.7206 0.6455 0.5061 0.030 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0184(17) 0.019(2) 0.0136(16) 0.0002(15) -0.0003(13) -0.0002(15)
O1 0.0268(13) 0.0255(17) 0.0217(13) -0.0004(12) -0.0087(11) 0.0015(12)
Re1 0.01480(7) 0.02300(10) 0.01202(7) 0.00076(6) -0.00010(5) -0.00128(6)
B3 0.031(2) 0.023(3) 0.0119(19) 0.0047(18) 0.0060(17) -0.008(2)
B4 0.028(2) 0.025(3) 0.016(2) -0.0038(18) 0.0121(17) -0.0076(19)
B5 0.024(2) 0.019(3) 0.0169(19) 0.0006(17) 0.0056(17) -0.0029(18)
B6 0.024(2) 0.032(3) 0.032(2) 0.003(2) 0.009(2) 0.005(2)
B7 0.035(3) 0.023(3) 0.036(3) -0.001(2) 0.020(2) -0.003(2)
B8 0.041(3) 0.019(3) 0.030(2) -0.001(2) 0.016(2) 0.003(2)
B9 0.029(2) 0.025(3) 0.028(2) 0.010(2) 0.0062(19) 0.008(2)
C10 0.032(2) 0.025(3) 0.045(3) 0.006(2) 0.012(2) 0.0137(19)
C21 0.0154(18) 0.039(3) 0.026(2) -0.008(2) -0.0018(15) -0.0065(19)
O21 0.0279(15) 0.0274(19) 0.066(2) -0.0128(16) -0.0075(15) 0.0072(14)
C22 0.0242(19) 0.033(3) 0.0178(18) -0.0024(18) -0.0010(15) 0.0034(19)
O22 0.0238(14) 0.049(2) 0.0324(15) -0.0030(14) 0.0032(12) -0.0136(14)
C23 0.0256(19) 0.037(3) 0.0195(19) -0.0020(18) -0.0020(16) -0.0103(18)
O23 0.0519(19) 0.064(2) 0.0158(14) -0.0031(15) 0.0006(13) -0.0235(17)
P1 0.0147(4) 0.0134(5) 0.0112(4) -0.0003(4) 0.0013(3) 0.0015(4)
N1 0.0132(13) 0.0172(18) 0.0120(13) 0.0003(12) 0.0029(11) 0.0017(12)
C111 0.0128(15) 0.015(2) 0.0176(17) -0.0032(15) 0.0022(13) 0.0035(14)
C112 0.0185(17) 0.024(2) 0.0183(17) -0.0029(17) 0.0026(14) -0.0022(16)
C113 0.0237(19) 0.034(3) 0.0189(18) -0.0072(18) -0.0001(15) 0.0004(17)
C114 0.025(2) 0.022(2) 0.034(2) -0.0162(19) -0.0032(17) 0.0012(17)
C115 0.032(2) 0.017(2) 0.033(2) 0.0004(18) 0.0046(18) -0.0050(17)
C116 0.0260(19) 0.018(2) 0.0218(18) -0.0039(16) 0.0050(15) -0.0006(16)
C121 0.0145(16) 0.013(2) 0.0139(16) 0.0049(14) 0.0020(13) -0.0009(14)
C122 0.0173(16) 0.016(2) 0.0149(16) 0.0002(14) 0.0027(13) 0.0016(15)
C123 0.0173(17) 0.029(3) 0.0197(18) 0.0035(16) 0.0077(14) 0.0051(16)
C124 0.0157(17) 0.027(3) 0.0244(19) 0.0094(17) 0.0017(15) 0.0013(16)
C125 0.0230(18) 0.012(2) 0.028(2) 0.0030(16) 0.0017(16) -0.0018(16)
C126 0.0152(17) 0.016(2) 0.0226(18) 0.0010(16) 0.0032(14) 0.0044(15)
C131 0.0166(16) 0.014(2) 0.0124(16) -0.0028(14) 0.0009(13) 0.0002(14)
C132 0.0178(17) 0.026(2) 0.0168(17) 0.0027(16) 0.0043(14) 0.0018(16)
C133 0.033(2) 0.024(2) 0.0134(17) 0.0058(16) -0.0025(16) -0.0018(18)
C134 0.0238(19) 0.023(2) 0.0216(19) -0.0004(17) -0.0057(16) 0.0060(17)
C135 0.0188(17) 0.023(2) 0.0190(18) -0.0064(16) -0.0002(14) 0.0021(16)
C136 0.0165(17) 0.019(2) 0.0141(16) -0.0044(15) 0.0007(13) -0.0014(15)
P2 0.0152(4) 0.0130(5) 0.0115(4) -0.0011(4) 0.0016(3) 0.0012(4)
C211 0.0168(16) 0.017(2) 0.0097(15) 0.0016(14) 0.0001(13) 0.0023(15)
C212 0.0219(18) 0.018(2) 0.0248(19) 0.0020(16) 0.0051(15) -0.0019(15)
C213 0.0257(19) 0.020(2) 0.032(2) 0.0030(18) 0.0065(16) 0.0102(17)
C214 0.0177(17) 0.031(3) 0.0251(19) 0.0058(19) 0.0031(15) 0.0075(18)
C215 0.0176(17) 0.029(3) 0.0179(18) 0.0014(16) 0.0010(14) -0.0065(16)
C216 0.0204(17) 0.014(2) 0.0144(16) -0.0012(14) -0.0017(14) -0.0004(15)
C221 0.0204(16) 0.014(2) 0.0140(15) -0.0028(15) 0.0041(13) 0.0022(15)
C222 0.0217(18) 0.019(2) 0.0185(17) -0.0002(15) 0.0090(14) 0.0017(15)
C223 0.0253(19) 0.019(2) 0.039(2) -0.0072(19) 0.0158(17) -0.0012(17)
C224 0.039(2) 0.018(2) 0.036(2) 0.0017(18) 0.0253(19) 0.0005(18)
C225 0.048(2) 0.018(2) 0.0216(19) 0.0046(17) 0.0142(18) 0.0092(19)
C226 0.0281(19) 0.016(2) 0.0180(17) 0.0004(16) 0.0042(15) 0.0003(17)
C231 0.0154(16) 0.013(2) 0.0199(17) -0.0040(15) 0.0018(14) 0.0011(14)
C232 0.0219(18) 0.015(2) 0.0211(18) 0.0007(16) 0.0069(15) 0.0009(15)
C233 0.029(2) 0.016(2) 0.035(2) -0.0005(18) 0.0080(17) 0.0007(17)
C234 0.027(2) 0.020(2) 0.037(2) -0.0161(19) 0.0060(18) -0.0026(17)
C235 0.037(2) 0.031(3) 0.0211(19) -0.0102(18) -0.0049(17) 0.0066(19)
C236 0.034(2) 0.017(2) 0.0214(19) -0.0040(17) -0.0031(16) 0.0068(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 B4 116.5(3) . . ?
O1 C1 B3 124.4(3) . . ?
B4 C1 B3 69.8(3) . . ?
O1 C1 B5 126.1(3) . . ?
B4 C1 B5 69.5(3) . . ?
B3 C1 B5 108.2(3) . . ?
O1 C1 Re1 119.7(2) . . ?
B4 C1 Re1 123.8(2) . . ?
B3 C1 Re1 78.86(19) . . ?
B5 C1 Re1 78.14(18) . . ?
C22 Re1 C23 90.59(15) . . ?
C22 Re1 C21 89.14(16) . . ?
C23 Re1 C21 89.11(17) . . ?
C22 Re1 C1 135.16(14) . . ?
C23 Re1 C1 134.16(15) . . ?
C21 Re1 C1 88.96(14) . . ?
C22 Re1 B9 115.07(16) . . ?
C23 Re1 B9 83.31(17) . . ?
C21 Re1 B9 154.58(16) . . ?
C1 Re1 B9 79.30(14) . . ?
C22 Re1 B6 81.83(17) . . ?
C23 Re1 B6 117.67(17) . . ?
C21 Re1 B6 151.63(17) . . ?
C1 Re1 B6 79.03(15) . . ?
B9 Re1 B6 47.60(17) . . ?
C22 Re1 B5 157.33(16) . . ?
C23 Re1 B5 98.00(15) . . ?
C21 Re1 B5 111.82(15) . . ?
C1 Re1 B5 41.85(13) . . ?
B9 Re1 B5 46.07(15) . . ?
B6 Re1 B5 75.60(16) . . ?
C22 Re1 B3 98.83(15) . . ?
C23 Re1 B3 158.35(17) . . ?
C21 Re1 B3 110.35(15) . . ?
C1 Re1 B3 41.31(14) . . ?
B9 Re1 B3 75.05(16) . . ?
B6 Re1 B3 45.67(15) . . ?
B5 Re1 B3 66.56(15) . . ?
C1 B3 B7 108.1(3) . . ?
C1 B3 B4 54.7(2) . . ?
B7 B3 B4 58.3(3) . . ?
C1 B3 B6 110.5(3) . . ?
B7 B3 B6 60.4(3) . . ?
B4 B3 B6 101.0(3) . . ?
C1 B3 Re1 59.83(18) . . ?
B7 B3 Re1 113.9(2) . . ?
B4 B3 Re1 100.7(2) . . ?
B6 B3 Re1 65.66(19) . . ?
C1 B4 B8 110.7(3) . . ?
C1 B4 B7 110.2(3) . . ?
B8 B4 B7 62.5(3) . . ?
C1 B4 B3 55.5(2) . . ?
B8 B4 B3 103.8(3) . . ?
B7 B4 B3 59.9(3) . . ?
C1 B4 B5 56.0(2) . . ?
B8 B4 B5 60.3(2) . . ?
B7 B4 B5 104.3(3) . . ?
B3 B4 B5 91.1(3) . . ?
C1 B5 B8 107.0(3) . . ?
C1 B5 B4 54.5(2) . . ?
B8 B5 B4 57.8(2) . . ?
C1 B5 B9 109.7(3) . . ?
B8 B5 B9 59.8(3) . . ?
B4 B5 B9 100.3(3) . . ?
C1 B5 Re1 60.01(18) . . ?
B8 B5 Re1 113.6(3) . . ?
B4 B5 Re1 101.1(2) . . ?
B9 B5 Re1 65.6(2) . . ?
C10 B6 B7 54.4(3) . . ?
C10 B6 B3 106.7(3) . . ?
B7 B6 B3 58.8(2) . . ?
C10 B6 B9 53.3(3) . . ?
B7 B6 B9 89.0(3) . . ?
B3 B6 B9 101.3(3) . . ?
C10 B6 Re1 117.2(3) . . ?
B7 B6 Re1 115.1(3) . . ?
B3 B6 Re1 68.7(2) . . ?
B9 B6 Re1 66.1(2) . . ?
C10 B7 B4 107.4(4) . . ?
C10 B7 B3 109.1(3) . . ?
B4 B7 B3 61.8(3) . . ?
C10 B7 B6 55.1(3) . . ?
B4 B7 B6 103.8(3) . . ?
B3 B7 B6 60.8(2) . . ?
C10 B7 B8 54.5(3) . . ?
B4 B7 B8 58.4(3) . . ?
B3 B7 B8 102.3(3) . . ?
B6 B7 B8 90.9(3) . . ?
C10 B8 B4 107.9(4) . . ?
C10 B8 B5 109.4(4) . . ?
B4 B8 B5 61.9(2) . . ?
C10 B8 B9 54.9(3) . . ?
B4 B8 B9 104.1(3) . . ?
B5 B8 B9 61.2(2) . . ?
C10 B8 B7 54.5(3) . . ?
B4 B8 B7 59.0(3) . . ?
B5 B8 B7 102.9(3) . . ?
B9 B8 B7 90.8(3) . . ?
C10 B9 B8 54.7(3) . . ?
C10 B9 B5 107.3(3) . . ?
B8 B9 B5 59.0(2) . . ?
C10 B9 B6 53.7(3) . . ?
B8 B9 B6 89.3(3) . . ?
B5 B9 B6 101.7(3) . . ?
C10 B9 Re1 117.9(3) . . ?
B8 B9 Re1 115.1(2) . . ?
B5 B9 Re1 68.3(2) . . ?
B6 B9 Re1 66.3(2) . . ?
B7 C10 B8 71.0(3) . . ?
B7 C10 B9 110.9(3) . . ?
B8 C10 B9 70.4(3) . . ?
B7 C10 B6 70.5(3) . . ?
B8 C10 B6 110.7(3) . . ?
B9 C10 B6 73.0(3) . . ?
O21 C21 Re1 179.0(4) . . ?
O22 C22 Re1 175.5(3) . . ?
O23 C23 Re1 175.1(4) . . ?
N1 P1 C111 111.44(16) . . ?
N1 P1 C121 114.81(14) . . ?
C111 P1 C121 108.15(16) . . ?
N1 P1 C131 108.69(16) . . ?
C111 P1 C131 108.52(15) . . ?
C121 P1 C131 104.88(16) . . ?
P1 N1 P2 136.81(18) . . ?
C116 C111 C112 119.6(3) . . ?
C116 C111 P1 119.9(3) . . ?
C112 C111 P1 120.6(3) . . ?
C113 C112 C111 119.6(4) . . ?
C114 C113 C112 120.5(4) . . ?
C113 C114 C115 120.2(4) . . ?
C114 C115 C116 120.2(4) . . ?
C115 C116 C111 119.9(4) . . ?
C122 C121 C126 119.5(3) . . ?
C122 C121 P1 122.5(3) . . ?
C126 C121 P1 118.0(3) . . ?
C123 C122 C121 120.2(3) . . ?
C124 C123 C122 120.1(4) . . ?
C123 C124 C125 119.9(3) . . ?
C126 C125 C124 120.3(4) . . ?
C125 C126 C121 119.9(3) . . ?
C132 C131 C136 119.6(3) . . ?
C132 C131 P1 120.4(3) . . ?
C136 C131 P1 120.0(3) . . ?
C133 C132 C131 120.2(3) . . ?
C134 C133 C132 119.8(4) . . ?
C133 C134 C135 120.2(3) . . ?
C134 C135 C136 120.7(4) . . ?
C135 C136 C131 119.5(3) . . ?
N1 P2 C221 109.67(15) . . ?
N1 P2 C231 109.61(16) . . ?
C221 P2 C231 108.36(17) . . ?
N1 P2 C211 113.73(15) . . ?
C221 P2 C211 108.12(16) . . ?
C231 P2 C211 107.20(15) . . ?
C216 C211 C212 119.5(3) . . ?
C216 C211 P2 120.8(3) . . ?
C212 C211 P2 119.2(3) . . ?
C213 C212 C211 120.1(3) . . ?
C214 C213 C212 120.4(4) . . ?
C213 C214 C215 119.5(4) . . ?
C216 C215 C214 120.6(3) . . ?
C215 C216 C211 119.8(3) . . ?
C222 C221 C226 119.4(3) . . ?
C222 C221 P2 119.1(3) . . ?
C226 C221 P2 121.5(3) . . ?
C223 C222 C221 120.0(3) . . ?
C224 C223 C222 120.1(4) . . ?
C223 C224 C225 120.1(4) . . ?
C226 C225 C224 120.8(3) . . ?
C225 C226 C221 119.7(3) . . ?
C232 C231 C236 119.7(3) . . ?
C232 C231 P2 119.1(3) . . ?
C236 C231 P2 121.2(3) . . ?
C233 C232 C231 120.0(3) . . ?
C232 C233 C234 120.3(4) . . ?
C235 C234 C233 119.7(4) . . ?
C234 C235 C236 120.8(4) . . ?
C235 C236 C231 119.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.405(4) . ?
C1 B4 1.597(6) . ?
C1 B3 1.613(6) . ?
C1 B5 1.627(5) . ?
C1 Re1 2.112(3) . ?
Re1 C22 1.908(4) . ?
Re1 C23 1.915(4) . ?
Re1 C21 1.924(5) . ?
Re1 B9 2.340(5) . ?
Re1 B6 2.345(5) . ?
Re1 B5 2.387(4) . ?
Re1 B3 2.397(4) . ?
B3 B7 1.803(7) . ?
B3 B4 1.837(6) . ?
B3 B6 1.841(6) . ?
B4 B8 1.763(6) . ?
B4 B7 1.775(7) . ?
B4 B5 1.839(6) . ?
B5 B8 1.810(7) . ?
B5 B9 1.850(6) . ?
B6 C10 1.594(7) . ?
B6 B7 1.832(7) . ?
B6 B9 1.891(7) . ?
B7 C10 1.582(6) . ?
B7 B8 1.836(7) . ?
B8 C10 1.582(6) . ?
B8 B9 1.826(7) . ?
B9 C10 1.585(7) . ?
C21 O21 1.144(5) . ?
C22 O22 1.156(4) . ?
C23 O23 1.150(5) . ?
P1 N1 1.575(3) . ?
P1 C111 1.788(3) . ?
P1 C121 1.793(3) . ?
P1 C131 1.796(3) . ?
N1 P2 1.578(3) . ?
C111 C116 1.382(5) . ?
C111 C112 1.395(5) . ?
C112 C113 1.373(5) . ?
C113 C114 1.368(6) . ?
C114 C115 1.375(6) . ?
C115 C116 1.379(5) . ?
C121 C122 1.379(5) . ?
C121 C126 1.391(5) . ?
C122 C123 1.377(5) . ?
C123 C124 1.377(5) . ?
C124 C125 1.379(5) . ?
C125 C126 1.371(5) . ?
C131 C132 1.386(5) . ?
C131 C136 1.388(5) . ?
C132 C133 1.386(5) . ?
C133 C134 1.371(5) . ?
C134 C135 1.375(5) . ?
C135 C136 1.377(5) . ?
P2 C221 1.782(4) . ?
P2 C231 1.795(4) . ?
P2 C211 1.799(3) . ?
C211 C216 1.382(5) . ?
C211 C212 1.384(5) . ?
C212 C213 1.380(5) . ?
C213 C214 1.371(5) . ?
C214 C215 1.381(5) . ?
C215 C216 1.378(5) . ?
C221 C222 1.393(4) . ?
C221 C226 1.396(5) . ?
C222 C223 1.380(5) . ?
C223 C224 1.372(5) . ?
C224 C225 1.379(5) . ?
C225 C226 1.366(5) . ?
C231 C232 1.379(5) . ?
C231 C236 1.386(5) . ?
C232 C233 1.372(5) . ?
C233 C234 1.373(5) . ?
C234 C235 1.367(5) . ?
C235 C236 1.372(5) . ?