File: p21c.cif

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finalcif 113%2Bdfsg-2
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data_cu_BruecknerJK_153F40_0m
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38.50 H40 O12.50' 
_chemical_formula_weight          702.70

_vrf_PLAT307_BruecknerJK_153F40_0m
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual) Ga1 Check
RESPONSE: foobar
;

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            18
_space_group_name_H-M_alt         'P 21 21 2'
_space_group_name_Hall            'P 2 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    19.678(3)
_cell_length_b                    37.0229(9)
_cell_length_c                    4.7720(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3476.6(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     102(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.343          
_exptl_crystal_F_000              1484
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.838
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7697
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       102(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             51638
_diffrn_reflns_av_unetI/netI      0.0149
_diffrn_reflns_av_R_equivalents   0.0302
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -47
_diffrn_reflns_limit_k_max        46
_diffrn_reflns_limit_l_min        -5
_diffrn_reflns_limit_l_max        5
_diffrn_reflns_theta_min          2.387
_diffrn_reflns_theta_max          78.476
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.990
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.990
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              7338
_reflns_number_gt                 7290
_reflns_threshold_expression      'I > 2\s(I)'
_reflns_Friedel_coverage          0.708
_reflns_Friedel_fraction_max      0.978
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.7310P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 2955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.04(2)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          7338
_refine_ls_number_parameters      479
_refine_ls_number_restraints      5
_refine_ls_R_factor_all           0.0368
_refine_ls_R_factor_gt            0.0364
_refine_ls_wR_factor_ref          0.0919
_refine_ls_wR_factor_gt           0.0917
_refine_ls_goodness_of_fit_ref    1.198
_refine_ls_restrained_S_all       1.199
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.00232(11) 0.37061(7) 0.3615(5) 0.0240(5) Uani 1 1 d . . . . .
H1 H -0.004416 0.382450 0.547826 0.029 Uiso 1 1 calc R U . . .
O1 O 0.02619(8) 0.39536(5) 0.1512(4) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.04929(11) 0.33785(7) 0.3773(5) 0.0222(5) Uani 1 1 d . . . . .
H2 H 0.041865 0.324706 0.557764 0.027 Uiso 1 1 calc R U . . .
O2 O -0.06534(10) 0.30877(7) -0.1251(5) 0.0444(5) Uani 1 1 d . . . . .
C3 C 0.12367(11) 0.34684(6) 0.3437(5) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.02748(9) 0.31504(5) 0.1395(4) 0.0280(4) Uani 1 1 d . . . . .
C4 C 0.17159(12) 0.31982(6) 0.3825(5) 0.0191(4) Uani 1 1 d . . . . .
O4 O 0.14805(8) 0.28609(4) 0.4503(4) 0.0215(3) Uani 1 1 d . . . . .
O5 O 0.27337(9) 0.26484(4) 0.3552(5) 0.0296(4) Uani 1 1 d . . . . .
C5 C 0.24236(11) 0.32684(6) 0.3402(5) 0.0191(4) Uani 1 1 d . . . . .
O6 O 0.23152(8) 0.42552(4) 0.1932(3) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.29485(12) 0.29983(6) 0.3375(6) 0.0235(5) Uani 1 1 d . . . . .
O7 O 0.73086(9) 0.47914(4) 0.6156(4) 0.0278(4) Uani 1 1 d . . . . .
C7 C 0.36205(12) 0.30935(6) 0.3087(6) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.395856 0.291035 0.307928 0.030 Uiso 1 1 calc R U . . .
O8 O 0.89175(9) 0.42106(5) 0.7874(4) 0.0336(4) Uani 1 1 d . . . . .
C8 C 0.38186(12) 0.34604(6) 0.2800(6) 0.0222(5) Uani 1 1 d . . . . .
O9 O 0.80099(8) 0.40908(4) 0.5219(4) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.33258(11) 0.37240(6) 0.2656(5) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.345488 0.396914 0.240601 0.024 Uiso 1 1 calc R U . . .
O10 O 0.71633(8) 0.36267(4) 0.1160(4) 0.0267(4) Uani 1 1 d . . . . .
C10 C 0.26263(12) 0.36330(6) 0.2877(5) 0.0195(4) Uani 1 1 d . . . . .
O11 O 0.61510(9) 0.31944(5) -0.0335(4) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.21156(11) 0.39014(6) 0.2511(5) 0.0180(4) Uani 1 1 d . . . . .
O12 O 0.52253(8) 0.45508(4) 0.5609(3) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.14374(12) 0.38230(6) 0.2726(5) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.09056(11) 0.41131(6) 0.2202(5) 0.0202(5) Uani 1 1 d . . . . .
H13 H 0.105712 0.425160 0.051506 0.024 Uiso 1 1 calc R U . . .
C14 C -0.06280(13) 0.35437(8) 0.2459(6) 0.0323(6) Uani 1 1 d . . . . .
H14A H -0.092167 0.345114 0.398248 0.039 Uiso 1 1 calc R U . . .
H14B H -0.088559 0.372267 0.134159 0.039 Uiso 1 1 calc R U . . .
C15 C -0.03688(13) 0.32419(8) 0.0651(6) 0.0319(6) Uani 1 1 d . . . . .
C16 C 0.16202(14) 0.27563(7) 0.7376(6) 0.0278(5) Uani 1 1 d . . . . .
H16A H 0.157773 0.249358 0.755926 0.042 Uiso 1 1 calc R U . . .
H16B H 0.129459 0.287461 0.862909 0.042 Uiso 1 1 calc R U . . .
H16C H 0.208276 0.282987 0.787893 0.042 Uiso 1 1 calc R U . . .
C17 C 0.32322(15) 0.23737(6) 0.3063(8) 0.0377(7) Uani 1 1 d . . . . .
H17A H 0.300883 0.213739 0.298159 0.057 Uiso 1 1 calc R U . . .
H17B H 0.356507 0.237497 0.459030 0.057 Uiso 1 1 calc R U . . .
H17C H 0.346375 0.242092 0.128199 0.057 Uiso 1 1 calc R U . . .
C18 C 0.24752(12) 0.43131(7) -0.0987(5) 0.0240(5) Uani 1 1 d . . . . .
H18A H 0.252400 0.457250 -0.134199 0.036 Uiso 1 1 calc R U . . .
H18B H 0.210834 0.421604 -0.215474 0.036 Uiso 1 1 calc R U . . .
H18C H 0.290174 0.418994 -0.144651 0.036 Uiso 1 1 calc R U . . .
C19 C 0.08325(14) 0.43854(7) 0.4585(6) 0.0286(5) Uani 1 1 d . . . . .
H19A H 0.126943 0.450553 0.490553 0.043 Uiso 1 1 calc R U . . .
H19B H 0.069194 0.425955 0.629616 0.043 Uiso 1 1 calc R U . . .
H19C H 0.048924 0.456593 0.408303 0.043 Uiso 1 1 calc R U . . .
C20 C 0.77127(12) 0.46820(7) 0.3822(6) 0.0275(5) Uani 1 1 d . . . . .
H20 H 0.764914 0.484217 0.215471 0.033 Uiso 1 1 calc R U . . .
C21 C 0.75888(11) 0.42840(6) 0.3143(5) 0.0214(5) Uani 1 1 d . . . . .
H21 H 0.775876 0.423023 0.121291 0.026 Uiso 1 1 calc R U . . .
C22 C 0.68592(11) 0.41693(6) 0.3385(5) 0.0192(4) Uani 1 1 d . . . . .
C23 C 0.66612(11) 0.38373(6) 0.2329(5) 0.0203(5) Uani 1 1 d . . . . .
C24 C 0.59663(11) 0.37266(6) 0.2381(5) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.56976(12) 0.34054(6) 0.1056(6) 0.0223(5) Uani 1 1 d . . . . .
C26 C 0.50150(12) 0.33263(6) 0.1204(6) 0.0238(5) Uani 1 1 d . . . . .
H26 H 0.484940 0.311299 0.033398 0.029 Uiso 1 1 calc R U . . .
C27 C 0.45523(11) 0.35571(6) 0.2630(5) 0.0210(5) Uani 1 1 d . . . . .
C28 C 0.47865(11) 0.38691(6) 0.3818(5) 0.0195(4) Uani 1 1 d . . . . .
H28 H 0.447679 0.402561 0.474499 0.023 Uiso 1 1 calc R U . . .
C29 C 0.54863(11) 0.39632(6) 0.3689(5) 0.0172(4) Uani 1 1 d . . . . .
C30 C 0.57071(11) 0.43045(6) 0.4717(5) 0.0178(4) Uani 1 1 d . . . . .
C31 C 0.63779(11) 0.44097(6) 0.4568(5) 0.0179(4) Uani 1 1 d . . . . .
C32 C 0.65905(11) 0.47805(6) 0.5607(5) 0.0212(5) Uani 1 1 d . . . . .
H32 H 0.635558 0.482025 0.743976 0.025 Uiso 1 1 calc R U . . .
C33 C 0.84430(13) 0.46775(7) 0.4856(8) 0.0366(7) Uani 1 1 d . . . . .
H33A H 0.876675 0.470540 0.328242 0.044 Uiso 1 1 calc R U . . .
H33B H 0.852403 0.487182 0.624163 0.044 Uiso 1 1 calc R U . . .
C34 C 0.85057(11) 0.43104(6) 0.6186(5) 0.0226(5) Uani 1 1 d . . . . .
C35 C 0.74027(13) 0.33415(7) 0.2969(7) 0.0340(6) Uani 1 1 d . . . . .
H35A H 0.777024 0.320965 0.203420 0.051 Uiso 1 1 calc R U . . .
H35B H 0.702804 0.317537 0.337910 0.051 Uiso 1 1 calc R U . . .
H35C H 0.757238 0.344594 0.472124 0.051 Uiso 1 1 calc R U . . .
C36 C 0.58889(14) 0.28982(7) -0.1954(6) 0.0308(6) Uani 1 1 d . . . . .
H36A H 0.626565 0.277149 -0.286890 0.046 Uiso 1 1 calc R U . . .
H36B H 0.557544 0.299040 -0.338024 0.046 Uiso 1 1 calc R U . . .
H36C H 0.564690 0.273068 -0.071573 0.046 Uiso 1 1 calc R U . . .
C37 C 0.50029(14) 0.45070(7) 0.8456(6) 0.0291(5) Uani 1 1 d . . . . .
H37A H 0.460892 0.466274 0.880081 0.044 Uiso 1 1 calc R U . . .
H37B H 0.537214 0.457407 0.973257 0.044 Uiso 1 1 calc R U . . .
H37C H 0.487593 0.425446 0.877807 0.044 Uiso 1 1 calc R U . . .
C38 C 0.63748(12) 0.50904(6) 0.3660(6) 0.0242(5) Uani 1 1 d . . . . .
H38A H 0.587772 0.510127 0.356932 0.036 Uiso 1 1 calc R U . . .
H38B H 0.655813 0.504821 0.177915 0.036 Uiso 1 1 calc R U . . .
H38C H 0.655101 0.531940 0.439052 0.036 Uiso 1 1 calc R U . . .
O13 O 0.9588(2) 0.48086(11) 1.0443(9) 0.0337(9) Uani 0.5 1 d . . P A -1
H13A H 0.955437 0.460236 0.972254 0.051 Uiso 0.5 1 calc R U P A -1
C39 C 1.0123(4) 0.5002(5) 0.9115(11) 0.030(2) Uani 0.5 1 d . . P A -1
H39A H 1.012625 0.525207 0.978836 0.045 Uiso 0.5 1 calc R U P A -1
H39B H 1.005378 0.499988 0.708113 0.045 Uiso 0.5 1 calc R U P A -1
H39C H 1.055913 0.488733 0.955932 0.045 Uiso 0.5 1 calc R U P A -1
 
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 0.0161(10) 0.0356(13) 0.0203(12) 0.0055(11) 0.0005(9) 0.0005(9)
O1 0.0166(7) 0.0350(9) 0.0203(8) 0.0066(7) -0.0039(7) -0.0026(7)
C2 0.0195(11) 0.0289(12) 0.0182(12) 0.0003(10) -0.0007(9) -0.0052(9)
O2 0.0321(10) 0.0665(14) 0.0345(11) 0.0009(11) -0.0097(9) -0.0267(10)
C3 0.0165(10) 0.0243(11) 0.0156(10) -0.0011(9) -0.0004(8) -0.0027(8)
O3 0.0214(8) 0.0369(9) 0.0256(9) -0.0035(8) -0.0015(7) -0.0121(7)
C4 0.0219(11) 0.0178(10) 0.0178(11) -0.0032(9) -0.0010(9) -0.0039(8)
O4 0.0233(8) 0.0189(7) 0.0223(8) 0.0013(7) -0.0002(7) -0.0074(6)
O5 0.0248(8) 0.0133(7) 0.0506(12) 0.0006(8) 0.0049(9) -0.0018(6)
C5 0.0185(10) 0.0175(10) 0.0214(11) -0.0015(9) -0.0016(9) -0.0030(8)
O6 0.0222(7) 0.0162(7) 0.0192(8) 0.0020(6) -0.0015(7) -0.0015(6)
C6 0.0251(12) 0.0148(10) 0.0305(13) 0.0006(9) 0.0007(10) -0.0016(9)
O7 0.0230(8) 0.0212(8) 0.0391(11) -0.0012(8) -0.0116(8) -0.0036(6)
C7 0.0188(11) 0.0171(10) 0.0380(14) 0.0037(10) -0.0012(10) 0.0020(8)
O8 0.0233(8) 0.0413(10) 0.0362(11) 0.0092(9) -0.0081(8) -0.0050(8)
C8 0.0181(10) 0.0190(10) 0.0296(13) 0.0005(10) -0.0021(9) -0.0029(8)
O9 0.0164(7) 0.0214(8) 0.0288(9) 0.0029(7) -0.0023(7) -0.0008(6)
C9 0.0183(10) 0.0159(9) 0.0255(12) 0.0012(9) -0.0025(9) -0.0025(8)
O10 0.0183(8) 0.0249(8) 0.0368(10) -0.0033(8) 0.0025(7) 0.0034(6)
C10 0.0200(10) 0.0180(10) 0.0203(11) 0.0004(8) -0.0023(9) -0.0015(8)
O11 0.0216(8) 0.0238(8) 0.0398(11) -0.0114(8) -0.0011(8) 0.0013(7)
C11 0.0200(10) 0.0163(9) 0.0177(11) 0.0008(8) -0.0028(9) -0.0002(8)
O12 0.0197(7) 0.0198(7) 0.0172(8) 0.0006(6) -0.0003(6) 0.0029(6)
C12 0.0205(10) 0.0241(11) 0.0136(10) 0.0000(8) -0.0032(9) 0.0007(9)
C13 0.0159(10) 0.0262(11) 0.0185(11) 0.0029(9) -0.0033(9) 0.0002(9)
C14 0.0172(11) 0.0509(16) 0.0288(14) 0.0128(13) -0.0036(10) -0.0073(11)
C15 0.0203(11) 0.0495(16) 0.0260(14) 0.0078(12) 0.0005(10) -0.0170(11)
C16 0.0382(14) 0.0212(11) 0.0242(13) 0.0016(10) -0.0002(11) -0.0024(10)
C17 0.0344(14) 0.0148(10) 0.064(2) 0.0017(13) 0.0082(14) -0.0003(10)
C18 0.0247(11) 0.0255(11) 0.0219(12) 0.0049(9) -0.0007(9) -0.0026(9)
C19 0.0303(12) 0.0326(13) 0.0228(13) -0.0014(10) -0.0054(11) 0.0114(10)
C20 0.0182(11) 0.0229(11) 0.0415(15) 0.0117(11) -0.0036(11) -0.0053(9)
C21 0.0191(10) 0.0234(11) 0.0218(12) 0.0041(9) -0.0012(9) -0.0020(9)
C22 0.0181(10) 0.0211(10) 0.0185(11) 0.0050(9) -0.0013(9) -0.0028(8)
C23 0.0195(11) 0.0212(10) 0.0203(11) 0.0016(9) 0.0010(9) 0.0011(8)
C24 0.0181(10) 0.0163(10) 0.0234(12) 0.0026(9) -0.0034(9) 0.0011(8)
C25 0.0206(11) 0.0188(10) 0.0276(13) -0.0001(9) -0.0020(10) 0.0024(8)
C26 0.0223(11) 0.0165(10) 0.0326(14) -0.0013(10) -0.0051(10) -0.0013(8)
C27 0.0159(10) 0.0189(10) 0.0281(12) 0.0042(9) -0.0028(9) 0.0000(8)
C28 0.0159(10) 0.0186(10) 0.0241(12) 0.0038(9) -0.0011(9) 0.0017(8)
C29 0.0159(10) 0.0158(9) 0.0200(11) 0.0045(9) -0.0025(9) 0.0008(8)
C30 0.0179(10) 0.0179(10) 0.0175(11) 0.0021(9) -0.0029(9) 0.0021(8)
C31 0.0194(10) 0.0175(10) 0.0168(11) 0.0025(8) -0.0038(9) -0.0013(8)
C32 0.0184(10) 0.0204(10) 0.0247(12) -0.0009(9) -0.0053(9) -0.0014(8)
C33 0.0218(12) 0.0248(12) 0.063(2) 0.0118(13) -0.0097(13) -0.0063(10)
C34 0.0137(10) 0.0276(11) 0.0264(12) 0.0005(10) 0.0019(9) -0.0034(9)
C35 0.0235(12) 0.0231(11) 0.0555(19) -0.0042(12) -0.0076(13) 0.0061(9)
C36 0.0334(13) 0.0249(12) 0.0340(15) -0.0078(11) -0.0063(12) 0.0046(10)
C37 0.0320(13) 0.0376(14) 0.0177(12) -0.0011(11) 0.0008(10) 0.0055(11)
C38 0.0242(11) 0.0177(10) 0.0306(13) -0.0003(10) -0.0031(10) -0.0004(9)
O13 0.0270(18) 0.036(2) 0.039(2) -0.0079(19) 0.0059(18) -0.0034(16)
C39 0.037(7) 0.032(2) 0.022(2) -0.001(3) 0.000(2) 0.000(6)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 1.438(3) . ?
C1 C14 1.519(3) . ?
C1 C2 1.527(3) . ?
C1 H1 1.0000 . ?
O1 C13 1.436(3) . ?
C2 O3 1.478(3) . ?
C2 C3 1.510(3) . ?
C2 H2 1.0000 . ?
O2 C15 1.210(4) . ?
C3 C4 1.387(3) . ?
C3 C12 1.412(3) . ?
O3 C15 1.358(3) . ?
C4 O4 1.371(3) . ?
C4 C5 1.431(3) . ?
O4 C16 1.451(3) . ?
O5 C6 1.365(3) . ?
O5 C17 1.432(3) . ?
C5 C10 1.430(3) . ?
C5 C6 1.438(3) . ?
O6 C11 1.395(3) . ?
O6 C18 1.444(3) . ?
C6 C7 1.376(3) . ?
O7 C20 1.427(3) . ?
O7 C32 1.438(3) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9500 . ?
O8 C34 1.201(3) . ?
C8 C9 1.378(3) . ?
C8 C27 1.490(3) . ?
O9 C34 1.351(3) . ?
O9 C21 1.476(3) . ?
C9 C10 1.421(3) . ?
C9 H9 0.9500 . ?
O10 C23 1.377(3) . ?
O10 C35 1.443(3) . ?
C10 C11 1.424(3) . ?
O11 C25 1.359(3) . ?
O11 C36 1.437(3) . ?
C11 C12 1.370(3) . ?
O12 C30 1.382(3) . ?
O12 C37 1.437(3) . ?
C12 C13 1.520(3) . ?
C13 C19 1.526(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.501(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C33 1.520(3) . ?
C20 C21 1.528(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.502(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.384(3) . ?
C22 C31 1.417(3) . ?
C23 C24 1.428(3) . ?
C24 C29 1.431(3) . ?
C24 C25 1.447(3) . ?
C25 C26 1.377(3) . ?
C26 C27 1.422(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(3) . ?
C28 C29 1.422(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.518(3) . ?
C32 C38 1.536(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.505(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O13 C39 1.423(11) . ?
O13 H13A 0.8400 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
 
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 C14 105.9(2) . . ?
O1 C1 C2 110.05(19) . . ?
C14 C1 C2 102.4(2) . . ?
O1 C1 H1 112.6 . . ?
C14 C1 H1 112.6 . . ?
C2 C1 H1 112.6 . . ?
C13 O1 C1 112.98(18) . . ?
O3 C2 C3 109.02(19) . . ?
O3 C2 C1 103.91(19) . . ?
C3 C2 C1 114.0(2) . . ?
O3 C2 H2 109.9 . . ?
C3 C2 H2 109.9 . . ?
C1 C2 H2 109.9 . . ?
C4 C3 C12 120.8(2) . . ?
C4 C3 C2 119.1(2) . . ?
C12 C3 C2 120.1(2) . . ?
C15 O3 C2 109.2(2) . . ?
O4 C4 C3 117.3(2) . . ?
O4 C4 C5 121.8(2) . . ?
C3 C4 C5 120.8(2) . . ?
C4 O4 C16 113.73(18) . . ?
C6 O5 C17 116.85(19) . . ?
C10 C5 C4 117.9(2) . . ?
C10 C5 C6 117.0(2) . . ?
C4 C5 C6 125.0(2) . . ?
C11 O6 C18 113.07(18) . . ?
O5 C6 C7 123.2(2) . . ?
O5 C6 C5 115.9(2) . . ?
C7 C6 C5 120.9(2) . . ?
C20 O7 C32 113.43(19) . . ?
C6 C7 C8 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 C27 120.6(2) . . ?
C7 C8 C27 120.1(2) . . ?
C34 O9 C21 110.05(17) . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C23 O10 C35 114.0(2) . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 C5 120.5(2) . . ?
C11 C10 C5 118.9(2) . . ?
C25 O11 C36 117.75(19) . . ?
C12 C11 O6 119.2(2) . . ?
C12 C11 C10 122.0(2) . . ?
O6 C11 C10 118.74(19) . . ?
C30 O12 C37 115.20(18) . . ?
C11 C12 C3 119.2(2) . . ?
C11 C12 C13 120.6(2) . . ?
C3 C12 C13 120.3(2) . . ?
O1 C13 C12 110.75(19) . . ?
O1 C13 C19 111.1(2) . . ?
C12 C13 C19 114.15(19) . . ?
O1 C13 H13 106.8 . . ?
C12 C13 H13 106.8 . . ?
C19 C13 H13 106.8 . . ?
C15 C14 C1 102.5(2) . . ?
C15 C14 H14A 111.3 . . ?
C1 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
C1 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
O2 C15 O3 120.7(3) . . ?
O2 C15 C14 128.7(3) . . ?
O3 C15 C14 110.6(2) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C33 106.1(2) . . ?
O7 C20 C21 110.49(19) . . ?
C33 C20 C21 102.07(19) . . ?
O7 C20 H20 112.5 . . ?
C33 C20 H20 112.5 . . ?
C21 C20 H20 112.5 . . ?
O9 C21 C22 110.36(18) . . ?
O9 C21 C20 103.62(18) . . ?
C22 C21 C20 114.1(2) . . ?
O9 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C20 C21 H21 109.5 . . ?
C23 C22 C31 121.0(2) . . ?
C23 C22 C21 119.5(2) . . ?
C31 C22 C21 119.5(2) . . ?
O10 C23 C22 116.6(2) . . ?
O10 C23 C24 122.1(2) . . ?
C22 C23 C24 121.2(2) . . ?
C23 C24 C29 117.6(2) . . ?
C23 C24 C25 125.3(2) . . ?
C29 C24 C25 116.9(2) . . ?
O11 C25 C26 122.9(2) . . ?
O11 C25 C24 116.5(2) . . ?
C26 C25 C24 120.6(2) . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 C8 120.5(2) . . ?
C26 C27 C8 120.1(2) . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 C24 120.5(2) . . ?
C30 C29 C24 119.48(19) . . ?
C31 C30 O12 119.1(2) . . ?
C31 C30 C29 121.7(2) . . ?
O12 C30 C29 118.83(19) . . ?
C30 C31 C22 118.9(2) . . ?
C30 C31 C32 120.2(2) . . ?
C22 C31 C32 120.9(2) . . ?
O7 C32 C31 110.83(18) . . ?
O7 C32 C38 111.15(19) . . ?
C31 C32 C38 113.68(19) . . ?
O7 C32 H32 106.9 . . ?
C31 C32 H32 106.9 . . ?
C38 C32 H32 106.9 . . ?
C34 C33 C20 102.96(19) . . ?
C34 C33 H33A 111.2 . . ?
C20 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C20 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
O8 C34 O9 122.1(2) . . ?
O8 C34 C33 128.0(2) . . ?
O9 C34 C33 109.9(2) . . ?
O10 C35 H35A 109.5 . . ?
O10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C36 H36A 109.5 . . ?
O11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O13 H13A 109.5 . . ?
O13 C39 H39A 109.5 . . ?
O13 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O13 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C14 C1 O1 C13 -175.9(2) . . . . ?
C2 C1 O1 C13 -66.0(3) . . . . ?
O1 C1 C2 O3 -80.0(2) . . . . ?
C14 C1 C2 O3 32.3(2) . . . . ?
O1 C1 C2 C3 38.6(3) . . . . ?
C14 C1 C2 C3 150.9(2) . . . . ?
O3 C2 C3 C4 -70.9(3) . . . . ?
C1 C2 C3 C4 173.5(2) . . . . ?
O3 C2 C3 C12 108.9(2) . . . . ?
C1 C2 C3 C12 -6.7(3) . . . . ?
C3 C2 O3 C15 -143.1(2) . . . . ?
C1 C2 O3 C15 -21.2(2) . . . . ?
C12 C3 C4 O4 -179.8(2) . . . . ?
C2 C3 C4 O4 -0.1(3) . . . . ?
C12 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C5 177.2(2) . . . . ?
C3 C4 O4 C16 -108.9(2) . . . . ?
C5 C4 O4 C16 73.9(3) . . . . ?
O4 C4 C5 C10 -176.1(2) . . . . ?
C3 C4 C5 C10 6.8(3) . . . . ?
O4 C4 C5 C6 6.0(4) . . . . ?
C3 C4 C5 C6 -171.1(2) . . . . ?
C17 O5 C6 C7 -7.9(4) . . . . ?
C17 O5 C6 C5 169.9(3) . . . . ?
C10 C5 C6 O5 -172.6(2) . . . . ?
C4 C5 C6 O5 5.3(4) . . . . ?
C10 C5 C6 C7 5.2(4) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
O5 C6 C7 C8 177.5(3) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 -3.6(4) . . . . ?
C6 C7 C8 C27 177.1(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C27 C8 C9 C10 -178.7(2) . . . . ?
C8 C9 C10 C11 -175.1(2) . . . . ?
C8 C9 C10 C5 3.3(4) . . . . ?
C4 C5 C10 C9 175.1(2) . . . . ?
C6 C5 C10 C9 -6.8(3) . . . . ?
C4 C5 C10 C11 -6.4(3) . . . . ?
C6 C5 C10 C11 171.7(2) . . . . ?
C18 O6 C11 C12 -98.9(2) . . . . ?
C18 O6 C11 C10 81.4(3) . . . . ?
C9 C10 C11 C12 -179.6(2) . . . . ?
C5 C10 C11 C12 1.9(4) . . . . ?
C9 C10 C11 O6 0.0(3) . . . . ?
C5 C10 C11 O6 -178.5(2) . . . . ?
O6 C11 C12 C3 -177.2(2) . . . . ?
C10 C11 C12 C3 2.5(4) . . . . ?
O6 C11 C12 C13 2.9(3) . . . . ?
C10 C11 C12 C13 -177.4(2) . . . . ?
C4 C3 C12 C11 -2.2(3) . . . . ?
C2 C3 C12 C11 178.1(2) . . . . ?
C4 C3 C12 C13 177.8(2) . . . . ?
C2 C3 C12 C13 -2.0(3) . . . . ?
C1 O1 C13 C12 56.3(2) . . . . ?
C1 O1 C13 C19 -71.7(2) . . . . ?
C11 C12 C13 O1 158.6(2) . . . . ?
C3 C12 C13 O1 -21.3(3) . . . . ?
C11 C12 C13 C19 -75.2(3) . . . . ?
C3 C12 C13 C19 104.9(3) . . . . ?
O1 C1 C14 C15 84.1(2) . . . . ?
C2 C1 C14 C15 -31.2(3) . . . . ?
C2 O3 C15 O2 -179.6(2) . . . . ?
C2 O3 C15 C14 0.8(3) . . . . ?
C1 C14 C15 O2 -159.6(3) . . . . ?
C1 C14 C15 O3 19.9(3) . . . . ?
C32 O7 C20 C33 -174.99(18) . . . . ?
C32 O7 C20 C21 -65.1(2) . . . . ?
C34 O9 C21 C22 -144.3(2) . . . . ?
C34 O9 C21 C20 -21.7(2) . . . . ?
O7 C20 C21 O9 -80.1(2) . . . . ?
C33 C20 C21 O9 32.3(3) . . . . ?
O7 C20 C21 C22 39.9(3) . . . . ?
C33 C20 C21 C22 152.4(2) . . . . ?
O9 C21 C22 C23 -75.8(3) . . . . ?
C20 C21 C22 C23 167.9(2) . . . . ?
O9 C21 C22 C31 107.2(2) . . . . ?
C20 C21 C22 C31 -9.1(3) . . . . ?
C35 O10 C23 C22 101.2(2) . . . . ?
C35 O10 C23 C24 -80.8(3) . . . . ?
C31 C22 C23 O10 178.4(2) . . . . ?
C21 C22 C23 O10 1.5(3) . . . . ?
C31 C22 C23 C24 0.4(4) . . . . ?
C21 C22 C23 C24 -176.6(2) . . . . ?
O10 C23 C24 C29 179.0(2) . . . . ?
C22 C23 C24 C29 -3.1(3) . . . . ?
O10 C23 C24 C25 -5.3(4) . . . . ?
C22 C23 C24 C25 172.6(2) . . . . ?
C36 O11 C25 C26 6.6(4) . . . . ?
C36 O11 C25 C24 -172.6(2) . . . . ?
C23 C24 C25 O11 0.2(4) . . . . ?
C29 C24 C25 O11 175.9(2) . . . . ?
C23 C24 C25 C26 -179.1(2) . . . . ?
C29 C24 C25 C26 -3.4(3) . . . . ?
O11 C25 C26 C27 -178.7(2) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 1.8(4) . . . . ?
C25 C26 C27 C8 -178.8(2) . . . . ?
C9 C8 C27 C28 36.1(4) . . . . ?
C7 C8 C27 C28 -144.5(3) . . . . ?
C9 C8 C27 C26 -143.3(3) . . . . ?
C7 C8 C27 C26 36.1(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C8 C27 C28 C29 179.5(2) . . . . ?
C27 C28 C29 C30 174.3(2) . . . . ?
C27 C28 C29 C24 -1.9(4) . . . . ?
C23 C24 C29 C28 -179.9(2) . . . . ?
C25 C24 C29 C28 4.1(3) . . . . ?
C23 C24 C29 C30 3.9(3) . . . . ?
C25 C24 C29 C30 -172.2(2) . . . . ?
C37 O12 C30 C31 -102.1(2) . . . . ?
C37 O12 C30 C29 84.8(3) . . . . ?
C28 C29 C30 C31 -178.4(2) . . . . ?
C24 C29 C30 C31 -2.1(3) . . . . ?
C28 C29 C30 O12 -5.4(3) . . . . ?
C24 C29 C30 O12 170.9(2) . . . . ?
O12 C30 C31 C22 -173.6(2) . . . . ?
C29 C30 C31 C22 -0.6(3) . . . . ?
O12 C30 C31 C32 5.2(3) . . . . ?
C29 C30 C31 C32 178.2(2) . . . . ?
C23 C22 C31 C30 1.5(3) . . . . ?
C21 C22 C31 C30 178.5(2) . . . . ?
C23 C22 C31 C32 -177.3(2) . . . . ?
C21 C22 C31 C32 -0.3(3) . . . . ?
C20 O7 C32 C31 54.4(3) . . . . ?
C20 O7 C32 C38 -73.0(2) . . . . ?
C30 C31 C32 O7 160.4(2) . . . . ?
C22 C31 C32 O7 -20.8(3) . . . . ?
C30 C31 C32 C38 -73.5(3) . . . . ?
C22 C31 C32 C38 105.2(2) . . . . ?
O7 C20 C33 C34 84.5(3) . . . . ?
C21 C20 C33 C34 -31.2(3) . . . . ?
C21 O9 C34 O8 -179.1(2) . . . . ?
C21 O9 C34 C33 1.4(3) . . . . ?
C20 C33 C34 O8 -160.0(3) . . . . ?
C20 C33 C34 O9 19.6(3) . . . . ?
 
_refine_diff_density_max    0.262
_refine_diff_density_min   -0.209
_refine_diff_density_rms    0.044

_shelx_res_file
;
TITL cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2
    cu_BruecknerJK_153F40_0m.res
    created by SHELXL-2018/3 at 17:06:19 on 23-Jan-2020
REM Old TITL cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2
REM SHELXT solution in P2(1)2(1)2
REM R1 0.113,  Rweak 0.032,  Alpha 0.002,  Orientation as input
REM Flack x =  0.180 ( 0.025 ) from Parsons' quotients
REM Formula found by SHELXT:  C77 O26
CELL  1.54178  19.6780  37.0229   4.7720   90.000   90.000   90.000
ZERR  4.000   0.0034   0.0009   0.0004    0.000    0.000    0.000
LATT -1
SYMM -X, -Y, Z
SYMM 1/2-X, 1/2+Y, -Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H O
UNIT 154 160 50
RIGU 0.004 0.004 O13 C39
TEMP -171.150
L.S. 10
BOND $H
LIST 4
ACTA
CONF
BUMP
FMAP 2
PLAN 20
WGHT    0.029400    1.731000
FVAR       0.41945
C1    1    0.002319    0.370614    0.361522    11.00000    0.01609    0.03562 =
         0.02031    0.00548    0.00049    0.00047
AFIX  13
H1    2   -0.004416    0.382450    0.547826    11.00000   -1.20000
AFIX   0
O1    3    0.026193    0.395359    0.151239    11.00000    0.01655    0.03498 =
         0.02031    0.00663   -0.00386   -0.00263
C2    1    0.049293    0.337850    0.377280    11.00000    0.01952    0.02894 =
         0.01819    0.00031   -0.00067   -0.00519
AFIX  13
H2    2    0.041865    0.324706    0.557764    11.00000   -1.20000
AFIX   0
O2    3   -0.065344    0.308771   -0.125127    11.00000    0.03212    0.06653 =
         0.03452    0.00094   -0.00974   -0.02666
C3    1    0.123674    0.346838    0.343663    11.00000    0.01649    0.02435 =
         0.01559   -0.00107   -0.00036   -0.00270
O3    3    0.027482    0.315035    0.139525    11.00000    0.02142    0.03693 =
         0.02558   -0.00352   -0.00149   -0.01212
C4    1    0.171594    0.319823    0.382471    11.00000    0.02189    0.01778 =
         0.01777   -0.00315   -0.00104   -0.00390
O4    3    0.148047    0.286091    0.450311    11.00000    0.02335    0.01892 =
         0.02228    0.00130   -0.00019   -0.00740
O5    3    0.273370    0.264841    0.355213    11.00000    0.02484    0.01332 =
         0.05064    0.00061    0.00489   -0.00179
C5    1    0.242363    0.326840    0.340189    11.00000    0.01845    0.01749 =
         0.02136   -0.00153   -0.00159   -0.00303
O6    3    0.231517    0.425519    0.193208    11.00000    0.02225    0.01617 =
         0.01918    0.00199   -0.00150   -0.00147
C6    1    0.294850    0.299829    0.337479    11.00000    0.02509    0.01478 =
         0.03053    0.00063    0.00068   -0.00160
O7    3    0.730865    0.479137    0.615577    11.00000    0.02303    0.02118 =
         0.03908   -0.00117   -0.01155   -0.00360
C7    1    0.362053    0.309355    0.308674    11.00000    0.01885    0.01707 =
         0.03798    0.00368   -0.00120    0.00202
AFIX  43
H7    2    0.395856    0.291035    0.307928    11.00000   -1.20000
AFIX   0
O8    3    0.891751    0.421055    0.787372    11.00000    0.02330    0.04130 =
         0.03618    0.00919   -0.00813   -0.00496
C8    1    0.381857    0.346035    0.280043    11.00000    0.01811    0.01897 =
         0.02957    0.00049   -0.00215   -0.00286
O9    3    0.800987    0.409081    0.521920    11.00000    0.01643    0.02145 =
         0.02877    0.00292   -0.00230   -0.00084
C9    1    0.332577    0.372399    0.265596    11.00000    0.01833    0.01588 =
         0.02555    0.00125   -0.00252   -0.00249
AFIX  43
H9    2    0.345488    0.396914    0.240601    11.00000   -1.20000
AFIX   0
O10   3    0.716328    0.362668    0.115956    11.00000    0.01827    0.02493 =
         0.03678   -0.00332    0.00252    0.00342
C10   1    0.262633    0.363298    0.287701    11.00000    0.02002    0.01803 =
         0.02034    0.00038   -0.00230   -0.00153
O11   3    0.615097    0.319443   -0.033514    11.00000    0.02155    0.02381 =
         0.03976   -0.01137   -0.00111    0.00131
C11   1    0.211562    0.390145    0.251135    11.00000    0.02001    0.01633 =
         0.01773    0.00081   -0.00283   -0.00017
O12   3    0.522530    0.455075    0.560908    11.00000    0.01969    0.01976 =
         0.01723    0.00059   -0.00027    0.00287
C12   1    0.143740    0.382303    0.272556    11.00000    0.02053    0.02409 =
         0.01355   -0.00001   -0.00318    0.00071
C13   1    0.090562    0.411312    0.220230    11.00000    0.01587    0.02615 =
         0.01851    0.00295   -0.00332    0.00023
AFIX  13
H13   2    0.105712    0.425160    0.051506    11.00000   -1.20000
AFIX   0
C14   1   -0.062799    0.354373    0.245885    11.00000    0.01719    0.05092 =
         0.02884    0.01275   -0.00363   -0.00726
AFIX  23
H14A  2   -0.092167    0.345114    0.398248    11.00000   -1.20000
H14B  2   -0.088559    0.372267    0.134159    11.00000   -1.20000
AFIX   0
C15   1   -0.036884    0.324189    0.065103    11.00000    0.02027    0.04951 =
         0.02604    0.00780    0.00046   -0.01701
C16   1    0.162022    0.275625    0.737563    11.00000    0.03817    0.02123 =
         0.02416    0.00158   -0.00020   -0.00240
AFIX 137
H16A  2    0.157773    0.249358    0.755926    11.00000   -1.50000
H16B  2    0.129459    0.287461    0.862909    11.00000   -1.50000
H16C  2    0.208276    0.282987    0.787893    11.00000   -1.50000
AFIX   0
C17   1    0.323218    0.237375    0.306289    11.00000    0.03437    0.01479 =
         0.06387    0.00175    0.00821   -0.00028
AFIX 137
H17A  2    0.300883    0.213739    0.298159    11.00000   -1.50000
H17B  2    0.356507    0.237497    0.459030    11.00000   -1.50000
H17C  2    0.346375    0.242092    0.128199    11.00000   -1.50000
AFIX   0
C18   1    0.247517    0.431307   -0.098743    11.00000    0.02467    0.02545 =
         0.02194    0.00492   -0.00068   -0.00255
AFIX 137
H18A  2    0.252400    0.457250   -0.134199    11.00000   -1.50000
H18B  2    0.210834    0.421604   -0.215474    11.00000   -1.50000
H18C  2    0.290174    0.418994   -0.144651    11.00000   -1.50000
AFIX   0
C19   1    0.083251    0.438539    0.458496    11.00000    0.03034    0.03264 =
         0.02280   -0.00145   -0.00535    0.01140
AFIX 137
H19A  2    0.126943    0.450553    0.490553    11.00000   -1.50000
H19B  2    0.069194    0.425955    0.629616    11.00000   -1.50000
H19C  2    0.048924    0.456593    0.408303    11.00000   -1.50000
AFIX   0
C20   1    0.771270    0.468205    0.382186    11.00000    0.01815    0.02289 =
         0.04146    0.01168   -0.00362   -0.00528
AFIX  13
H20   2    0.764914    0.484217    0.215471    11.00000   -1.20000
AFIX   0
C21   1    0.758884    0.428404    0.314324    11.00000    0.01911    0.02339 =
         0.02185    0.00410   -0.00124   -0.00202
AFIX  13
H21   2    0.775876    0.423023    0.121291    11.00000   -1.20000
AFIX   0
C22   1    0.685922    0.416926    0.338457    11.00000    0.01805    0.02111 =
         0.01848    0.00498   -0.00125   -0.00283
C23   1    0.666121    0.383729    0.232923    11.00000    0.01948    0.02122 =
         0.02027    0.00158    0.00103    0.00109
C24   1    0.596628    0.372663    0.238087    11.00000    0.01815    0.01634 =
         0.02345    0.00264   -0.00339    0.00113
C25   1    0.569760    0.340539    0.105644    11.00000    0.02062    0.01878 =
         0.02757   -0.00010   -0.00204    0.00245
C26   1    0.501498    0.332635    0.120394    11.00000    0.02231    0.01654 =
         0.03256   -0.00131   -0.00509   -0.00129
AFIX  43
H26   2    0.484940    0.311299    0.033398    11.00000   -1.20000
AFIX   0
C27   1    0.455234    0.355708    0.262996    11.00000    0.01591    0.01893 =
         0.02807    0.00421   -0.00282   -0.00003
C28   1    0.478650    0.386915    0.381835    11.00000    0.01588    0.01855 =
         0.02413    0.00385   -0.00109    0.00165
AFIX  43
H28   2    0.447679    0.402561    0.474499    11.00000   -1.20000
AFIX   0
C29   1    0.548627    0.396319    0.368913    11.00000    0.01587    0.01583 =
         0.01998    0.00447   -0.00254    0.00080
C30   1    0.570707    0.430455    0.471713    11.00000    0.01795    0.01786 =
         0.01754    0.00214   -0.00287    0.00209
C31   1    0.637791    0.440973    0.456831    11.00000    0.01940    0.01746 =
         0.01680    0.00249   -0.00377   -0.00128
C32   1    0.659055    0.478051    0.560742    11.00000    0.01843    0.02043 =
         0.02474   -0.00093   -0.00525   -0.00137
AFIX  13
H32   2    0.635558    0.482025    0.743976    11.00000   -1.20000
AFIX   0
C33   1    0.844304    0.467754    0.485575    11.00000    0.02177    0.02483 =
         0.06330    0.01180   -0.00973   -0.00633
AFIX  23
H33A  2    0.876675    0.470540    0.328242    11.00000   -1.20000
H33B  2    0.852403    0.487182    0.624163    11.00000   -1.20000
AFIX   0
C34   1    0.850573    0.431038    0.618601    11.00000    0.01372    0.02763 =
         0.02639    0.00052    0.00194   -0.00338
C35   1    0.740268    0.334155    0.296859    11.00000    0.02352    0.02309 =
         0.05552   -0.00421   -0.00761    0.00611
AFIX 137
H35A  2    0.777024    0.320965    0.203420    11.00000   -1.50000
H35B  2    0.702804    0.317537    0.337910    11.00000   -1.50000
H35C  2    0.757238    0.344594    0.472124    11.00000   -1.50000
AFIX   0
C36   1    0.588890    0.289819   -0.195372    11.00000    0.03344    0.02494 =
         0.03400   -0.00781   -0.00635    0.00458
AFIX 137
H36A  2    0.626565    0.277149   -0.286890    11.00000   -1.50000
H36B  2    0.557544    0.299040   -0.338024    11.00000   -1.50000
H36C  2    0.564690    0.273068   -0.071573    11.00000   -1.50000
AFIX   0
C37   1    0.500290    0.450703    0.845638    11.00000    0.03202    0.03758 =
         0.01767   -0.00114    0.00080    0.00553
AFIX 137
H37A  2    0.460892    0.466274    0.880081    11.00000   -1.50000
H37B  2    0.537214    0.457407    0.973257    11.00000   -1.50000
H37C  2    0.487593    0.425446    0.877807    11.00000   -1.50000
AFIX   0
C38   1    0.637483    0.509039    0.366037    11.00000    0.02420    0.01768 =
         0.03063   -0.00026   -0.00308   -0.00042
AFIX 137
H38A  2    0.587772    0.510127    0.356932    11.00000   -1.50000
H38B  2    0.655813    0.504821    0.177915    11.00000   -1.50000
H38C  2    0.655101    0.531940    0.439052    11.00000   -1.50000
AFIX   0
PART -1 10.5
O13   3    0.958790    0.480861    1.044281    10.50000    0.02700    0.03557 =
         0.03861   -0.00788    0.00595   -0.00345
AFIX 147
H13A  2    0.955437    0.460236    0.972254    10.50000   -1.50000
AFIX   0
C39   1    1.012345    0.500203    0.911451    10.50000    0.03694    0.03201 =
         0.02196   -0.00056   -0.00015   -0.00036
AFIX 137
H39A  2    1.012625    0.525207    0.978836    10.50000   -1.50000
H39B  2    1.005378    0.499988    0.708113    10.50000   -1.50000
H39C  2    1.055913    0.488733    0.955932    10.50000   -1.50000
PART 0
AFIX   0
HKLF 4




REM  cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2
REM wR2 = 0.091855, GooF = S = 1.19822, Restrained GooF = 1.19862 for all data
REM R1 = 0.036419 for 7290 Fo > 4sig(Fo) and 0.036838 for all 7338 data
REM 479 parameters refined using 5 restraints

END

WGHT      0.0294      1.7311

REM Highest difference peak  0.262,  deepest hole -0.209,  1-sigma level  0.044
Q1    1   0.0884  0.3430  0.3661  11.00000  0.05    0.26
Q2    1   0.5007  0.2480 -0.6272  11.00000  0.05    0.22
Q3    1   0.2988  0.3673  0.2656  11.00000  0.05    0.21
Q4    1   0.1164  0.3961  0.2411  11.00000  0.05    0.20
Q5    1   0.1479  0.3360  0.4297  11.00000  0.05    0.20
Q6    1   0.6306  0.3745  0.2414  11.00000  0.05    0.19
Q7    1   0.2491  0.3435  0.2718  11.00000  0.05    0.19
Q8    1   0.4216  0.3509  0.2812  11.00000  0.05    0.19
Q9    1   0.6014  0.4392  0.3854  11.00000  0.05    0.19
Q10   1   0.0315  0.3569  0.4005  11.00000  0.05    0.19
Q11   1   0.2404  0.3772  0.2396  11.00000  0.05    0.18
Q12   1   0.2678  0.3112  0.2908  11.00000  0.05    0.18
Q13   1   0.5150  0.3887  0.3819  11.00000  0.05    0.17
Q14   1   0.2094  0.3222  0.3411  11.00000  0.05    0.17
Q15   1   0.2091  0.3272  0.4152  11.00000  0.05    0.17
Q16   1   0.1772  0.3884  0.3474  11.00000  0.05    0.17
Q17   1   0.7203  0.4253  0.3406  11.00000  0.05    0.17
Q18   1   0.3267  0.3075  0.2921  11.00000  0.05    0.17
Q19   1   0.5888  0.3543  0.2095  11.00000  0.05    0.16
Q20   1  -0.0326  0.3622  0.3132  11.00000  0.05    0.16
;
_shelx_res_checksum   17612

_shelx_hkl_file
;
   1   0   0 0.36031 0.34981  12
  -1   0   0 -0.0279 0.03389   7
  -1   0   0 0.09539 0.01993   4
   2   0   0 267.703 5.73431   4
  -2   0   0 271.551 5.85650   7
  -2   0   0 257.821 5.72292   4
   2   0   0 253.270 6.76969  12
  -3   0   0 0.17812 0.14041   7
   3   0   0 -0.4136 0.98235  12
   3   0   0 0.26314 0.07457   4
  -4   0   0 1355.93 29.2456   7
   4   0   0 1380.57 32.0126  12
  -4   0   0 1330.01 28.9859   4
   4   0   0 1296.63 28.9948   4
  -5   0   0 0.65773 0.12590   4
  -5   0   0 1.12621 0.26017   7
   5   0   0 2.14991 1.93558  12
   5   0   0 0.52946 0.12833   4
  -6   0   0 1.78527 0.34700   7
   6   0   0 1.76819 2.25456  12
  -6   0   0 1.19000 0.18515   4
   7   0   0 1.32383 2.77344  12
  -8   0   0 1644.58 34.8309   4
  -8   0   0 1567.51 35.6635   1
   8   0   0 1522.16 35.4024   1
  -8   0   0 1644.67 35.3846   7
   8   0   0 1639.06 34.8384   4
   8   0   0 1580.76 39.5808  12
   9   0   0 4.55503 4.54244  12
  10   0   0 1354.32 36.7935  12
  10   0   0 1350.66 29.4653   4
 -10   0   0 1259.13 31.2020  11
 -10   0   0 1372.41 30.1560   7
  10   0   0 1347.42 30.1984   1
 -10   0   0 1366.65 30.5527   1
 -11   0   0 0.46388 0.40733   7
  11   0   0 -0.1581 0.37118   1
  11   0   0 0.51821 0.27901   4
  11   0   0 0.29597 0.29934   5
 -12   0   0 45.2032 2.31633   1
  12   0   0 43.7130 1.55931   5
  12   0   0 42.8517 2.06597   1
 -12   0   0 44.6734 2.11741   7
  12   0   0 46.7605 1.68126   4
 -13   0   0 0.24078 0.54076   1
  13   0   0 0.63825 0.41226   1
 -13   0   0 0.13009 0.65247   7
  13   0   0 0.46969 0.37620   4
 -14   0   0 37.2804 2.23711   7
  14   0   0 38.6152 1.85807   4
 -14   0   0 38.7876 2.51406   1
  14   0   0 38.2693 2.09160   1
  14   0   0 38.3380 1.56170   5
 -15   0   0 0.08514 0.67945   1
 -15   0   0 -0.0497 0.99065   7
  15   0   0 0.30396 0.37148   5
  15   0   0 -0.1316 0.46339   1
  15   0   0 -0.4329 0.67288   4
  16   0   0 133.243 4.75846   1
  16   0   0 121.883 4.13838   4
 -16   0   0 121.736 4.85575   7
  16   0   0 128.521 3.72764   5
  17   0   0 0.09527 0.66113   1
 -17   0   0 0.16798 0.68558  10
 -17   0   0 -0.0391 0.51211   2
  17   0   0 0.98403 0.52423   5
  17   0   0 -0.6655 0.69374   8
 -17   0   0 0.56488 0.65773   6
 -17   0   0 -0.6778 1.01921   8
  18   0   0 9.07862 0.99368   5
 -18   0   0 9.25266 1.14093   6
 -18   0   0 9.17371 1.36325  10
  18   0   0 11.4496 1.47537   1
  18   0   0 10.2979 1.08036   8
 -18   0   0 9.38044 0.98742   8
 -18   0   0 9.01780 0.90580   2
 -19   0   0 4.07612 0.79312   6
 -19   0   0 2.18527 0.49300   2
 -19   0   0 3.20564 0.82219  10
  19   0   0 2.29848 0.62281   8
  20   0   0 0.69238 0.80899   1
 -20   0   0 0.78831 0.59665   6
 -20   0   0 -0.3194 0.56644  10
 -20   0   0 1.09477 0.50606   2
  20   0   0 -0.5247 0.59103   8
  20   0   0 -0.0737 0.81535   5
  21   0   0 -0.8512 0.86153   1
 -21   0   0 0.68883 0.59808  10
 -21   0   0 1.04406 0.58183   6
 -22   0   0 0.22908 0.56507  10
 -22   0   0 0.84837 0.53722   6
  24   0   0 -0.3803 0.40538  10
   1   1   0 1.22037 0.06523   4
  -1  -1   0 1.29116 0.42740  12
   1   1   0 1.04433 0.38512  12
   1  -1   0 0.87212 0.43870  12
  -1   1   0 1.48272 0.05485   4
   2   1   0 1783.30 41.2338  12
  -2  -1   0 1952.09 41.8162  12
   2  -1   0 1861.07 41.8207  12
  -3   1   0 2.01613 0.12961   4
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  11   1   1 459.081 11.0134   5
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  20   1   1 35.6203 2.47538   1
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   0   2  -1 1818.52 38.3320   7
   0  -2   1 1874.59 38.5637   4
   0  -2   1 1622.80 40.5090  12
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   1   2   1 90.4926 2.32473   4
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   1  -2  -1 82.6930 5.08840  12
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   2  -2   1 1679.60 40.5811  12
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   2  -2  -1 1637.26 41.4000  12
  -2  -2   1 1694.27 39.5601  12
   2   2   1 1806.61 37.7157   4
  -2  -2   1 1748.55 37.5823   4
  -2   2  -1 1755.25 37.5716   7
   3  -2   1 1153.52 25.1956   4
  -3  -2  -1 1150.08 25.1947   7
   3  -2   1 1157.01 28.2968  12
  -3   2   1 1137.50 25.1352   4
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  -3  -2   1 1155.34 26.5810  12
   3  -2  -1 1038.61 28.6709  12
   3   2   1 1170.38 24.9693   4
  -3   2  -1 1142.19 24.8864   7
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  -4   2   1 284.885 6.50311   7
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   4  -2   1 289.026 6.71174   4
   4  -2   1 278.700 9.65714  12
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   4  -2  -1 261.311 10.8981  12
   5  -2   1 1300.75 32.5045  12
   5  -2   1 1308.14 28.6858   4
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   5   2   1 1353.13 34.9072  12
   5  -2  -1 1232.50 33.6301  12
   6  -2   1 96.2004 5.79934  12
   6  -2   1 99.4265 2.78774   4
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   6   2   1 94.1711 6.33957  12
   6  -2  -1 85.5852 7.78251  12
   6   2   1 98.9472 2.73830   4
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   7   2  -1 571.368 13.6144   1
   7  -2   1 590.686 13.3303   4
  -7   2   1 592.937 13.2721   7
  -7   2   1 564.463 15.1863  11
   7  -2   1 571.714 17.6424  12
  -7   2   1 639.142 19.3806  12
  -7   2   1 572.434 13.8842   1
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   7  -2  -1 538.923 19.8119  12
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   7  -2  -1 558.674 13.3026   1
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  -7  -2   1 574.636 13.5619   1
   7   2   1 556.093 17.8704  12
   7   2   1 583.582 13.1225   4
  -8   2   1 82.7062 7.76304  12
   8  -2   1 90.1077 2.65879   4
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   8  -2   1 96.7528 6.73701  12
   8  -2   1 79.7215 2.71247   1
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   8   2  -1 85.4154 2.86298   1
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  -8  -2   1 86.4224 2.22640   4
   8   2   1 92.2349 2.72651   4
   8   2   1 90.5171 8.07227  12
   8  -2  -1 72.6888 11.1699  12
   8  -2  -1 83.6464 2.85300   1
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  -9   2   1 332.175 15.0344  12
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   9   2  -1 343.642 8.69280   1
  -9  -2  -1 343.610 8.76659   1
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   9  -2   1 344.138 8.71075   1
  -9   2   1 350.313 9.07330   1
   9  -2   1 360.081 13.7626  12
   9  -2   1 332.227 8.32527   4
   9   2   1 343.259 8.36844   4
  -9   2  -1 333.372 8.93331   1
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   9  -2  -1 349.172 8.67165   1
   9   2   1 301.205 15.3584  12
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  13   2  -1 394.893 9.41512   4
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   9  -2   2 585.839 20.8183  12
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   9  -2   2 572.173 13.6977   4
   9  -2  -2 554.550 12.6737   5
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   9   2   2 543.926 21.1883  12
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   9   2   2 581.562 13.6211   4
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   0  -3   2 594.394 13.4455   4
   0  -3   2 551.833 19.6433  12
   0   3   2 579.165 15.3685  11
   0   3   2 608.720 13.5876   4
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   1  -3   2 145.085 3.87007   4
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   1  -3   2 142.125 7.36118  12
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   1   3   2 142.831 3.93732   4
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   1   3   2 129.409 6.46745  11
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   2  -3   2 424.885 9.78685   4
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   2  -3   2 398.813 14.0248  12
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   2  -3  -2 385.836 17.6615  12
   2   3   2 412.353 9.77177   4
   2   3   2 383.758 14.9383  12
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  -2   3  -2 420.224 9.30879   7
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  -3   3   2 165.701 4.35006   4
   3  -3   2 162.301 4.42227   4
   3   3   2 166.409 4.53502   4
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  -3  -3   2 166.513 4.25541   4
   3  -3  -2 157.012 14.0829  12
   3   3   2 165.443 9.33868  12
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   4  -3   2 1098.80 30.7752  12
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   4  -3   2 1021.39 23.0400   4
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   4   3   2 1031.87 22.3740   4
   4   3   2 958.113 28.7883  12
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   4  -3  -2 860.290 32.3000  12
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   5  -3   2 13.9142 1.95636  11
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   5  -3   2 18.3571 3.98545  12
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   5  -3   2 14.1384 1.01528   4
   5  -3  -2 14.2074 1.01305   1
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   5   3   2 8.53088 4.44108  12
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   5   3   2 14.4979 1.06581   4
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   6  -3   2 182.742 9.55690  12
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   6  -3   2 196.002 5.95642  11
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   6   3  -2 173.776 4.98817   1
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   6   3   2 185.259 5.17924   4
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   6   3   2 177.792 10.7930  12
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   6  -3  -2 177.590 5.08168   1
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   7   3  -2 6.20864 0.82210   1
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   7  -3   2 8.66386 1.73605  11
   7  -3   2 5.82483 1.03646   4
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   7   3   2 8.08308 0.89763   4
   7   3   2 9.06602 4.99513  12
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   8   3  -2 17.2845 1.19206   1
   8   3  -2 18.4348 0.83516   5
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   8  -3   2 18.6599 1.26050   4
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   8   3   2 34.1312 6.97396  12
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   8  -3  -2 17.6463 1.38639   1
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   8   3   2 19.8926 1.42574   4
   8  -3  -2 18.0414 0.96089   5
   9  -3   2 24.5323 2.98193  11
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   9  -3   2 15.3006 1.30065   4
   9   3  -2 15.2075 0.76630   5
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   9  -3   2 9.45471 5.07639  12
  -9   3   2 13.8284 0.75430   4
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   9  -3  -2 15.0412 0.84169   5
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  10   3  -2 196.347 5.86356   1
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  12  -3   2 3.74330 1.17363   4
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  12   3   2 3.38253 13.8439  12
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  12   3   2 2.06645 1.10858   4
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   5   3   4 178.666 4.82825   3
   5  -3  -4 186.864 5.13531   5
   6  -3   4 186.315 8.14114  11
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   6  -3   4 169.816 4.51454   3
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   6   3   4 143.911 19.2185  12
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  -6   2   5 73.5391 2.40678   2
  -6   2   5 75.4141 2.67963   9
  -6  -2   5 78.9302 2.62691   9
   6   2   5 74.8490 2.19651   3
   6  -2  -5 76.3444 2.39974   2
  -6  -2   5 77.3212 2.57926   6
  -6  -2   5 75.2691 2.39820   2
   6  -2  -5 71.6932 2.45111   5
  -7   2   5 33.8331 1.42946   2
   7  -2   5 32.2073 1.07952   6
   7   2  -5 31.9250 1.51926   5
  -7   2   5 31.1930 1.47498   6
   7  -2   5 35.3124 1.19666   3
   7   2  -5 35.2470 1.40631   2
  -7   2   5 33.0363 1.59657   9
  -7  -2   5 33.5150 1.53882   9
  -7  -2   5 32.4243 1.51996   6
   7  -2  -5 34.1305 1.39929   2
  -7  -2   5 33.1182 1.41440   2
   7   2   5 35.8910 1.25253   3
   7  -2  -5 33.4495 1.55374   5
   8  -2   5 146.773 3.63690   3
  -8   2   5 146.485 4.24648   6
   8   2  -5 151.531 3.95258   2
  -8   2   5 147.764 4.19573   9
   8   2  -5 145.661 4.07239   5
   8  -2   5 145.672 3.55190   6
  -8   2   5 148.343 4.01046   2
   8   2   5 145.344 3.57710   3
  -8   2  -5 135.949 3.36147   6
   8  -2  -5 147.287 3.84564   2
   8  -2  -5 137.828 3.93330   5
  -8  -2   5 147.271 3.99502   9
  -8  -2   5 139.795 3.85364   2
  -8  -2   5 141.037 4.02893   6
   9   2  -5 82.4443 2.65286   5
  -9   2   5 87.7867 2.72205   9
  -9   2   5 84.9218 2.60732   2
   9  -2   5 86.8841 2.23336   3
  -9   2   5 82.5214 2.62056   6
  -9  -2   5 85.4907 2.73433   9
   9  -2  -5 87.0587 2.57811   2
   9   2   5 87.9278 2.28983   3
  -9  -2   5 86.7013 2.81855   2
  -9  -2   5 78.9601 3.12177   6
  10   2  -5 33.2740 1.30870   2
  10  -2   5 35.6924 1.07682   3
 -10   2   5 33.1149 1.34141   2
 -10   2   5 32.1849 1.38707   6
 -10   2   5 34.8666 1.42343   9
 -10  -2   5 33.0171 1.32374   2
  10  -2  -5 32.5727 1.28584   2
  10   2   5 34.6112 1.08744   3
 -10  -2   5 33.3994 1.31887   9
 -10  -2   5 31.3937 1.41324   6
  11   2  -5 5.35480 0.52770   2
 -11   2   5 7.13493 0.68540   6
 -11   2   5 6.87642 0.57624   9
 -11   2   5 6.55114 0.59590   2
  11  -2   5 6.28578 0.40561   3
 -11  -2   5 6.24806 0.66488   6
 -11  -2   5 6.03623 0.54612   2
 -11  -2   5 5.86122 0.53971   9
  11  -2  -5 5.60300 0.54234   2
  11   2   5 6.08739 0.40701   3
  12  -2   5 9.82884 0.43700   3
 -12   2   5 10.0081 0.67103   6
 -12   2   5 10.8164 0.60482   9
 -12   2   5 10.2282 0.62353   2
 -12  -2   5 9.31862 0.95921   6
  12  -2  -5 9.27833 0.56069   2
 -12  -2   5 8.62315 0.51713   9
  12   2   5 9.91243 0.43696   3
 -13   2   5 11.6160 0.58704   2
  13  -2   5 9.59157 0.43893   3
  13   2  -5 11.5522 0.55883   2
 -13   2   5 12.1825 0.79923   6
 -13  -2   5 11.7898 0.58680   2
  13   2   5 10.1331 0.41685   3
 -13  -2   5 12.0982 0.64250   6
  13  -2  -5 11.4590 0.57373   2
 -14   2   5 16.2763 0.61934   2
  14  -2  -5 15.5382 0.59327   2
   0   3  -5 8.37591 0.95675   5
   0   3   5 8.11318 0.62404   3
   0  -3   5 7.23656 0.83965   9
   0   3   5 8.67045 0.67850   6
   0  -3   5 8.19635 0.57660   3
   0   3  -5 6.93013 0.59229   2
   0  -3   5 8.52068 0.82834   6
   0  -3   5 6.49694 4.25490  11
   0  -3  -5 8.32148 0.64449   2
   0   3   5 7.95777 0.64400   2
  -1  -3  -5 72.6854 2.14630   2
  -1   3   5 73.5469 2.28086   2
  -1   3   5 70.6628 3.51961   9
   1  -3   5 75.0066 2.15700   3
  -1   3   5 73.7190 2.25095   6
   1   3  -5 73.0504 2.36666   5
   1   3  -5 71.8767 2.13056   2
  -1   3   5 74.8897 2.08363   3
  -1   3   5 42.5207 9.99223  11
   1  -3   5 71.6707 2.27326   6
   1  -3   5 82.9484 7.50279  11
  -1  -3   5 71.3665 2.16539   2
   1  -3  -5 75.8504 2.33574   2
   1   3   5 73.0053 2.16811   3
  -1  -3   5 73.0837 2.58331   9
  -1  -3   5 76.7039 2.65679   6
  -1  -3   5 58.1408 7.00237  11
   1  -3  -5 68.9091 2.29832   5
  -1  -3   5 72.1145 2.00115   3
   1   3   5 72.8639 2.45077   9
   1   3   5 73.1098 2.13212   6
  -2   3   5 15.7678 0.90966   2
   2  -3   5 16.3886 0.93539   3
  -2   3   5 16.1506 6.29192  11
   2  -3   5 17.3611 0.87898   6
   2   3  -5 15.6077 1.11176   5
   2   3  -5 14.5574 0.85430   2
  -2   3   5 17.4330 0.96184   6
  -2   3   5 16.2828 0.76164   3
  -2  -3  -5 15.8083 0.78916   2
   2  -3   5 17.0636 0.97366   9
  -2  -3   5 15.0537 0.71165   3
  -2  -3   5 19.3494 4.36959  11
  -2  -3   5 16.1436 0.90767   2
  -2  -3   5 17.3831 1.18106   9
   2   3   5 17.1487 0.99927   9
  -2  -3   5 17.1519 1.08248   6
   2   3   5 15.7178 0.91728   3
   2  -3  -5 17.2162 1.09641   5
   2  -3  -5 15.5293 0.96739   2
  -2   3  -5 16.5114 0.97318   5
  -3   3   5 25.1612 1.19401   2
   3  -3   5 26.4871 1.05992   3
   3   3  -5 24.7476 1.10886   2
  -3  -3  -5 25.1104 0.96127   2
  -3   3   5 24.2583 6.50521  11
   3  -3   5 24.0570 1.05972   6
  -3   3   5 24.3354 1.17826   6
   3  -3   5 24.0864 1.12625   9
  -3   3   5 25.0635 1.94095   9
   3   3   5 23.7376 1.10920   9
   3  -3  -5 25.0224 1.15477   2
   3   3   5 25.2892 1.09931   3
  -3  -3   5 25.7885 1.29771   6
  -3   3  -5 24.0433 1.11777   5
  -3  -3   5 18.2634 4.69783  11
  -3  -3   5 23.0387 1.12748   2
   3  -3  -5 25.1567 1.31702   5
   4  -3   5 45.5796 1.50631   6
  -4   3   5 47.4193 2.03257   9
   4  -3   5 47.6068 1.53072   3
   4   3  -5 47.3155 1.65416   2
  -4  -3  -5 46.9361 1.40850   2
   4  -3   5 45.0472 1.56355   9
  -4   3   5 45.7843 1.73829   6
  -4   3   5 47.0849 1.75753   2
   4   3  -5 46.2569 1.86252   5
   4  -3  -5 47.3718 1.68757   2
  -4  -3   5 43.6318 5.50210  11
   4   3   5 45.8837 1.57823   3
  -4  -3   5 46.3725 1.83553   6
  -4  -3   5 46.0616 1.66887   2
   4  -3  -5 44.1440 1.79925   5
  -4  -3   5 44.8441 1.89993   9
   4   3   5 48.1213 1.61607   9
   5   3  -5 50.3167 1.74038   2
   5  -3   5 50.6632 1.57785   3
  -5   3   5 49.3848 1.80756   2
   5   3  -5 49.8464 1.87796   5
  -5   3   5 46.6634 1.79699   6
  -5   3   5 48.5853 2.06998   9
  -5  -3  -5 47.6468 1.40792   2
   5  -3   5 49.1679 1.51959   6
   5  -3   5 47.6571 1.54816   9
  -5  -3   5 49.2385 1.97368   9
   5  -3  -5 50.7193 1.78066   2
   5  -3  -5 47.9164 1.87182   5
  -5  -3   5 47.7967 1.75072   2
   5   3   5 51.6569 1.66525   3
  -5  -3   5 47.9069 1.90728   6
   6  -3   5 23.3443 0.92757   6
  -6   3   5 24.5172 1.40421   9
   6   3  -5 24.7162 1.28877   5
  -6   3   5 22.9624 1.23954   6
   6  -3   5 24.6736 0.99279   3
  -6  -3  -5 23.8130 0.94241   2
   6   3  -5 24.7281 1.15342   2
  -6   3   5 24.2510 1.19289   2
  -6  -3   5 24.7809 1.18070   2
   6   3   5 25.6036 1.06914   3
  -6  -3   5 24.9361 1.32215   6
  -6  -3   5 24.7998 1.29973   9
   6  -3  -5 25.3323 1.18514   2
   6  -3  -5 22.0270 1.31694   5
   7   3  -5 8.91968 0.74698   2
   7  -3   5 12.3513 0.66085   3
  -7   3   5 10.5594 0.89553   6
   7   3  -5 9.91290 0.92501   5
  -7   3   5 11.8047 0.98479   9
  -7   3   5 10.6601 0.81518   2
   7  -3  -5 10.5588 1.29827   5
   7  -3  -5 10.3869 0.79778   2
  -7  -3   5 10.0431 0.77328   2
   7   3   5 12.2752 0.70884   3
  -7  -3   5 11.2863 0.91836   6
  -7  -3   5 12.9296 0.95145   9
   8  -3   5 37.6958 1.17573   6
  -8   3   5 37.5589 1.51553   2
   8   3  -5 35.3096 1.60507   5
   8   3  -5 38.0520 1.48139   2
   8  -3   5 39.0031 1.24220   3
  -8   3   5 39.1002 1.69977   9
  -8  -3   5 40.2174 1.58157   9
   8  -3  -5 36.1352 1.60515   5
  -8  -3   5 34.0560 1.44671   2
  -8   3  -5 35.9206 1.11355   6
   8  -3  -5 35.9727 1.45397   2
  -8  -3   5 38.4979 1.64466   6
   8   3   5 39.9254 1.29845   3
  -9   3   5 43.8208 1.75844   9
   9   3  -5 39.6921 1.65695   5
  -9   3   5 42.9614 1.64167   6
  -9   3   5 41.6459 1.59232   2
   9   3  -5 40.3492 1.57401   2
   9  -3   5 43.6460 1.29548   3
  -9  -3   5 40.5095 1.93165   6
   9   3   5 43.4529 1.33192   3
  -9  -3   5 39.3951 1.52752   2
   9  -3  -5 41.9380 1.54909   2
  -9  -3   5 41.6506 2.01170   9
  10   3  -5 38.1828 1.39271   2
 -10   3   5 38.1306 1.44138   2
  10  -3   5 40.1081 1.15638   3
 -10   3   5 36.5033 1.49773   9
 -10   3   5 35.4120 1.45665   6
 -10  -3   5 37.9858 1.41921   2
 -10  -3   5 38.3767 1.41415   9
  10  -3  -5 37.6311 1.39608   2
 -10  -3   5 36.6957 1.55745   6
  10   3   5 39.4733 1.19977   3
 -11   3   5 5.63999 0.54557   9
 -11   3   5 5.88349 0.57333   2
 -11   3   5 5.25956 0.72423   6
  11   3  -5 6.37848 0.55189   2
  11  -3   5 6.21599 0.39138   3
  11  -3  -5 5.27073 0.51724   2
 -11  -3   5 5.74830 0.56170   2
 -11  -3   5 5.74970 0.65369   6
  11   3   5 6.56401 0.42022   3
 -11  -3   5 5.45828 0.51042   9
  12  -3   5 3.47802 0.28412   3
 -12   3   5 3.10961 0.44511   2
  12   3  -5 3.22762 0.47633   2
 -12   3   5 3.56450 0.52699   6
 -12   3   5 3.58906 0.44270   9
 -12  -3   5 2.52566 0.38600   9
 -12  -3   5 3.72575 0.64734   6
 -12  -3   5 3.88976 0.46404   2
  12   3   5 3.81597 0.30802   3
  12  -3  -5 3.50129 0.41847   2
 -13   3   5 18.0753 0.72082   2
  13   3  -5 16.8191 0.68248   2
 -13   3   5 15.6895 0.72334   6
 -13  -3   5 17.7977 0.70492   2
 -13  -3   5 17.4600 0.78216   6
  13  -3  -5 17.0314 0.69692   2
  13   3   5 17.6257 0.61858   3
 -14   3   5 11.2355 0.51192   2
  14  -3  -5 11.4406 0.50758   2
   0  -4  -5 22.9555 1.05081   2
   0   4   5 23.2129 1.21111   6
   0   4   5 24.2985 1.09945   2
   0   4   5 23.2448 1.00444   3
   0   4   5 23.8807 1.34535   9
   0   4  -5 22.8430 1.24077   5
   0  -4   5 18.1065 4.43671  11
   0  -4   5 22.9718 1.58775   9
   0  -4   5 23.4350 0.93748   3
   0  -4   5 23.4660 1.32007   6
   1  -4   5 51.7985 1.79167   6
   1   4  -5 51.4830 1.82820   5
   1  -4   5 51.8145 1.58583   3
  -1   4   5 50.0895 1.58783   3
   1   4  -5 48.8073 1.60084   2
  -1   4   5 48.6775 1.68782   6
  -1   4   5 54.6683 2.79376   9
   1  -4   5 48.4891 5.43328  11
  -1  -4  -5 51.0688 1.65323   2
  -1   4   5 51.2049 1.76815   2
  -1  -4   5 51.4141 1.67630   2
  -1  -4   5 50.7212 1.52894   3
  -1  -4   5 54.3205 2.12662   6
   1   4   5 50.5241 1.92102   9
   1   4   5 51.2943 1.68245   3
  -1  -4   5 50.6780 5.48444  11
   1  -4  -5 53.7976 1.85550   2
  -1  -4   5 48.9291 2.13956   9
  -2   4   5 140.622 3.80043   2
   2  -4   5 140.241 3.81180   9
   2  -4   5 141.620 3.56501   3
   2   4  -5 140.106 3.63352   2
  -2   4   5 136.170 3.46053   3
   2   4  -5 142.212 4.07001   5
   2  -4   5 138.579 3.70384   6
  -2   4   5 145.163 5.47849   9
  -2  -4  -5 142.527 3.58700   2
  -2   4   5 134.422 3.69369   6
  -2   4  -5 137.773 3.61908   5
   2   4   5 137.246 3.62465   3
   2  -4  -5 133.164 3.77143   5
  -2  -4   5 134.706 3.35769   3
  -2  -4   5 134.278 7.92685  11
  -2  -4   5 142.063 3.97584   6
   2   4   5 136.062 3.80162   9
  -2  -4   5 139.373 3.63304   2
   2  -4  -5 144.409 3.76782   2
  -2  -4   5 141.126 4.68058   9
   3  -4   5 5.45076 0.56468   9
  -3   4   5 5.79912 0.83939   9
   3  -4   5 6.05408 0.54431   3
  -3   4   5 5.53309 0.71650   6
  -3   4   5 5.37484 0.65936   2
  -3  -4  -5 4.55015 0.48107   2
   3  -4   5 5.05495 0.54090   6
   3   4  -5 4.72418 0.57483   2
  -3  -4   5 12.4971 4.44041  11
  -3  -4   5 6.27659 0.76245   6
  -3   4  -5 6.12919 0.71043   5
   3   4   5 6.00744 0.59440   3
   3  -4  -5 5.63662 0.62996   2
   3   4   5 6.16969 0.64595   9
  -3  -4   5 4.79469 0.64039   2
  -3  -4   5 5.96380 1.11758   9
   3  -4  -5 5.98371 0.82666   5
   4   4  -5 57.8992 1.86991   2
  -4   4   5 55.5905 1.95003   6
   4  -4   5 56.8980 1.73801   3
  -4   4   5 57.2832 2.29845   9
  -4  -4  -5 56.4662 1.63721   2
  -4   4   5 57.9114 2.00083   2
   4   4  -5 57.7201 2.08716   5
   4  -4   5 54.8021 1.73409   6
   4  -4   5 54.9430 1.78739   9
   4   4   5 57.1990 1.83204   3
  -4  -4   5 48.6000 5.72971  11
  -4   4  -5 55.5223 1.75811   5
  -4  -4   5 57.2579 2.11222   6
   4   4   5 56.4757 1.87844   9
  -4  -4   5 54.9619 2.12297   9
   4  -4  -5 52.1600 1.99055   5
   4  -4  -5 59.6378 1.95417   2
  -4  -4   5 57.3306 1.90464   2
   5  -4   5 3.93299 0.46928   3
  -5   4   5 2.79889 0.64982   9
   5   4  -5 2.80739 0.60148   5
  -5   4   5 4.57539 0.59881   2
   5   4  -5 2.60343 0.48774   2
  -5  -4  -5 3.06103 0.38257   2
  -5   4   5 2.35465 0.54062   6
   5  -4   5 3.02165 0.42495   6
   5  -4   5 2.20025 0.37632   9
  -5  -4   5 2.79506 0.58552   9
   5  -4  -5 3.33041 0.76391   5
  -5  -4   5 2.98868 0.55174   6
   5   4   5 3.07959 0.47885   3
   5  -4  -5 2.53340 0.50162   2
  -5  -4   5 2.76960 0.49715   2
   6   4  -5 23.7356 1.12203   2
   6   4  -5 22.8012 1.26976   5
  -6   4   5 23.1496 1.35860   9
  -6   4   5 23.3090 1.19349   6
   6  -4   5 21.8121 0.92208   9
   6  -4   5 22.9393 0.94563   3
   6  -4   5 22.2086 0.90146   6
  -6   4   5 22.6585 1.14058   2
  -6  -4   5 23.8724 1.27297   6
  -6  -4   5 22.1037 1.10995   2
  -6  -4   5 22.9327 1.24459   9
   6  -4  -5 22.2903 1.30229   5
   6  -4  -5 23.1476 1.13675   2
   6   4   5 23.5092 1.02802   3
   7  -4   5 59.0217 1.70525   3
  -7   4   5 55.6951 2.19100   6
   7   4  -5 56.1435 2.09328   5
   7   4  -5 61.1836 1.95006   2
  -7   4   5 56.8512 2.00101   2
  -7   4   5 58.7517 2.26398   9
  -7  -4   5 55.6626 2.13120   6
  -7  -4   5 58.9606 2.09874   9
   7  -4  -5 59.8536 1.99401   2
   7   4   5 60.4033 1.80221   3
   7  -4  -5 52.8932 2.08015   5
  -7  -4   5 57.8527 1.95977   2
  -8   4   5 34.6292 1.47454   6
   8   4  -5 34.9543 1.56525   5
  -8   4   5 36.2302 1.64694   9
   8  -4   5 36.3882 1.17529   3
   8   4  -5 34.2293 1.55648   2
   8  -4   5 33.9592 1.11226   6
  -8   4   5 35.2105 1.42795   2
  -8  -4   5 34.5397 1.58502   6
   8   4   5 38.3799 1.28072   3
   8  -4  -5 35.6832 1.43530   2
  -8  -4   5 36.4626 1.50794   9
   9   4  -5 2.62908 0.48525   2
   9   4  -5 2.36300 0.61759   5
   9  -4   5 3.16962 0.37811   3
   9  -4   5 3.11135 0.39549   6
  -9   4   5 3.13596 0.59336   6
  -9   4   5 2.39983 0.51337   2
  -9   4   5 3.53963 0.61134   9
   9  -4  -5 2.02968 0.46418   2
   9   4   5 2.67622 0.39079   3
  -9  -4   5 2.37904 0.49492   2
  -9   4  -5 2.65285 0.35490   6
  -9  -4   5 3.03783 0.70963   6
  10   4  -5 6.38613 0.62664   2
  10  -4   5 7.69325 0.46024   3
  10  -4   5 8.44780 0.53522   6
 -10   4   5 7.59360 0.71496   6
 -10   4   5 7.68691 0.70886   9
 -10   4   5 7.61859 0.67069   2
 -10  -4   5 9.02931 0.77654   6
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   2 -22   5 12.1981 0.57259   9
  -2 -22  -5 13.0425 0.51666   2
  -2 -22   5 12.3412 0.57293   9
   2 -22  -5 12.3857 0.51601   2
   2  22   5 12.0901 0.57947   3
  -2 -22   5 11.8392 0.56142   6
   3 -22   5 5.53237 0.37907   3
   3 -22   5 5.91873 0.38345   6
   3 -22   5 6.09906 0.43450   9
  -3 -22  -5 5.67037 0.34848   2
   3 -22  -5 6.13999 0.51950   2
  -3 -22   5 5.62898 0.46356   9
  -3 -22   5 6.02901 0.46110   6
   3  22   5 5.06102 0.42574   3
   4 -22   5 87.3347 2.22014   9
   4 -22   5 96.2431 2.15822   3
   4 -22   5 90.9757 2.58268   6
  -4  22   5 76.5334 2.42925   9
  -4 -22  -5 90.5581 2.32357   2
  -4 -22   5 91.0601 2.30623   9
  -4 -22   5 91.6481 2.31748   6
   4  22   5 94.5775 2.37486   3
   4 -22  -5 96.0664 2.27813   2
  -5  22   5 54.7702 1.96679   9
   5 -22   5 59.5228 1.58306   9
  -5 -22  -5 62.0000 1.52326   2
   5 -22   5 60.4974 1.57343   6
   5 -22   5 62.2220 1.50972   3
   5  22   5 65.4786 1.69526   3
  -5 -22   5 60.9348 1.59690   9
  -5 -22   5 60.8389 1.61293   6
   5 -22  -5 62.3548 1.57237   2
   6 -22   5 9.08484 0.51128   9
   6 -22   5 9.20829 0.39662   3
  -6  22   5 7.33618 0.56885   9
  -6 -22  -5 8.83150 0.38200   2
   6 -22   5 8.75179 0.42750   6
  -6 -22   5 8.89472 0.52682   6
  -6  22  -5 9.47043 0.41963   6
   6  22   5 9.01384 0.47407   3
   6 -22  -5 9.28038 0.47208   2
  -7 -22  -5 9.97116 0.40722   2
   7 -22   5 10.6144 0.45219   6
   7 -22   5 9.66411 0.39360   3
   7  22   5 10.6082 0.46562   3
  -7  22  -5 9.57634 0.41903   6
   0 -23   5 15.7537 0.64887   3
   0 -23   5 15.6994 0.65677   9
   0 -23   5 15.5466 0.63444   6
  -1 -23  -5 6.83226 0.48194   2
   1 -23   5 7.60525 0.48407   9
   1 -23   5 7.20140 0.44730   6
   1 -23   5 7.72912 0.37221   3
  -1 -23   5 7.16342 0.51519   9
   1  23   5 7.65568 0.61416   3
  -1 -23   5 7.06132 0.39248   6
   2 -23   5 8.41151 0.39382   3
   2 -23   5 8.33364 0.42665   6
   2 -23   5 7.89854 0.68471   9
  -2 -23  -5 8.56629 0.52047   2
   2 -23  -5 8.61226 0.40672   2
   2  23   5 8.72766 0.46555   3
  -2 -23   5 9.44985 0.57809   9
  -2 -23   5 8.10744 0.42400   6
  -3 -23  -5 2.19416 0.22937   2
   3 -23   5 2.55830 0.27106   6
   3 -23   5 2.54010 0.26882   3
   3 -23   5 2.91597 0.30484   9
   3 -23  -5 1.98555 0.23252   2
  -3 -23   5 1.98196 0.27234   6
  -3 -23   5 2.40937 0.29865   9
   3  23   5 2.34717 0.29909   3
   4 -23   5 10.8926 0.50362   9
  -4 -23  -5 10.1294 0.42391   2
   4 -23   5 11.2350 0.47238   6
   4 -23   5 10.5210 0.44015   3
  -4 -23   5 10.1384 0.45222   6
   4 -23  -5 10.4120 0.42682   2
  -4 -23   5 11.9078 0.49938   9
   4  23   5 11.0248 0.52598   3
   5 -23   5 39.0739 1.06528   6
   5 -23   5 37.9763 1.00943   3
  -5 -23  -5 36.4288 1.00541   2
   5 -23   5 37.4387 1.16611   9
  -5  23  -5 38.1053 1.03430   6
   5 -23  -5 36.6345 1.11199   2
  -5 -23   5 38.6998 1.06745   9
  -5 -23   5 38.0067 1.04853   6
   5  23   5 37.8094 1.10151   3
  -6 -23  -5 1.40444 0.18991   2
   6 -23   5 1.45049 0.23495   6
   6 -23   5 1.68862 0.21009   3
  -6  23  -5 1.38582 0.20713   6
   6  23   5 0.98115 0.24267   3
  -7 -23  -5 3.39156 0.28449   2
   7 -23   5 3.83068 0.27728   3
   7 -23   5 3.08785 0.42569   6
   7  23   5 4.41646 0.36401   3
  -7  23  -5 4.73259 0.39548   6
   0 -24  -5 2.72282 0.22967   2
   0 -24   5 2.52964 0.25867   6
   0 -24   5 3.00615 0.30684   9
   1 -24   5 7.40767 0.41965   9
   1 -24   5 6.51578 0.38035   3
  -1 -24  -5 6.64699 0.33247   2
   1 -24   5 6.24603 0.35051   6
  -1 -24   5 6.07107 0.39650   9
  -1 -24   5 5.82588 0.34549   6
   1 -24  -5 5.75903 0.31495   2
   2 -24   5 7.02601 0.41131   9
   2 -24   5 6.77947 0.35491   6
   2 -24   5 6.87154 0.39582   3
  -2 -24  -5 7.05562 0.34528   2
   2 -24  -5 6.61754 0.32639   2
  -2 -24   5 6.91727 0.35713   6
  -2 -24   5 6.64664 0.38238   9
   2  24   5 7.08705 0.44726   3
   3 -24   5 1.87472 0.28480   9
   3 -24   5 1.67741 0.24587   6
   3 -24   5 1.72617 0.21508   3
  -3 -24  -5 1.50770 0.20316   2
  -3 -24   5 1.79068 0.33800   6
   3 -24  -5 1.39931 0.18823   2
   3  24   5 1.72741 0.33642   3
  -3 -24   5 1.68807 0.23619   9
  -4 -24  -5 15.0920 0.50523   2
   4 -24   5 14.3242 0.53609   6
   4 -24   5 14.9643 0.50491   3
   4 -24   5 14.8336 0.58470   9
   4 -24  -5 13.4501 0.46153   2
  -4 -24   5 13.3687 0.55408   9
  -4  24  -5 14.3574 0.50183   6
  -5 -24  -5 68.5825 1.78934   2
   5 -24   5 72.4717 2.03067   6
   5 -24   5 79.9104 1.91830   3
   5  24   5 71.1549 1.88584   3
  -5  24  -5 73.3276 1.95552   6
  -6 -24  -5 86.8119 2.14648   2
   6 -24   5 91.8969 2.19536   3
   0 -25   5 10.4567 0.51721   6
   0 -25  -5 9.87539 0.38473   2
   0 -25   5 9.55459 0.46749   9
   1 -25   5 13.1471 0.67528   6
  -1 -25  -5 12.3974 0.44178   2
   1 -25   5 12.0225 0.52625   9
  -1 -25   5 11.3810 0.43502   6
   1 -25  -5 12.0766 0.44272   2
  -1 -25   5 12.2214 0.51667   9
   2 -25   5 9.14483 0.45372   9
   2 -25   5 8.84028 0.50023   6
  -2 -25  -5 8.32961 0.35374   2
   2 -25  -5 7.44865 0.36779   2
  -2 -25   5 8.90988 0.43994   9
   3 -25   5 12.3691 0.51918   3
   3 -25   5 13.1742 0.56550   9
   3 -25   5 12.7835 0.47296   6
  -3 -25  -5 12.8423 0.47364   2
  -3 -25   5 11.8513 0.47699   9
  -3  25  -5 11.9484 0.44464   6
   4 -25   5 21.6867 0.78969   3
  -4 -25  -5 20.1847 0.67411   2
   4 -25   5 23.2039 0.82305   9
   0 -26   5 0.50707 0.25345   9
  -1 -26  -5 13.2994 0.55025   2
   1 -26   5 14.5278 0.78618   9
  -1 -26   5 13.3125 0.51513   9
   2 -26   5 33.6128 0.98525   9
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.9288
 _exptl_absorpt_correction_T_min  0.7697
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 1.54184   19.650   36.950    4.759   90.011   90.008   89.996
)

;
_shelx_hkl_checksum   20714