 
data_I-43d
 
_audit_creation_method            SHELXL-2012
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C161 H219 Cl7 N15 Ni4 P12' 
_chemical_formula_weight          3219.13

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'
 'N'  'N'   0.0061   0.0033
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            220
_space_group_name_H-M_alt         'I -4 3 d'
_space_group_name_Hall            'I -4bd 2c 3'
 
_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+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 'z, x, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 '-y, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z, x+1/2'
 'y+1/4, x+1/4, z+1/4'
 '-y+1/4, -x+3/4, z+3/4'
 'y+3/4, -x+1/4, -z+3/4'
 '-y+3/4, x+3/4, -z+1/4'
 'x+1/4, z+1/4, y+1/4'
 '-x+3/4, z+3/4, -y+1/4'
 '-x+1/4, -z+3/4, y+3/4'
 'x+3/4, -z+1/4, -y+3/4'
 'z+1/4, y+1/4, x+1/4'
 'z+3/4, -y+1/4, -x+3/4'
 '-z+3/4, y+3/4, -x+1/4'
 '-z+1/4, -y+3/4, x+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-x+1/2, y+1, -z+1'
 'x+1, -y+1, -z+1/2'
 'z+1/2, x+1/2, y+1/2'
 'z+1, -x+1, -y+1/2'
 '-z+1, -x+1/2, y+1'
 '-z+1/2, x+1, -y+1'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, z+1, -x+1'
 'y+1, -z+1, -x+1/2'
 '-y+1, -z+1/2, x+1'
 'y+3/4, x+3/4, z+3/4'
 '-y+3/4, -x+5/4, z+5/4'
 'y+5/4, -x+3/4, -z+5/4'
 '-y+5/4, x+5/4, -z+3/4'
 'x+3/4, z+3/4, y+3/4'
 '-x+5/4, z+5/4, -y+3/4'
 '-x+3/4, -z+5/4, y+5/4'
 'x+5/4, -z+3/4, -y+5/4'
 'z+3/4, y+3/4, x+3/4'
 'z+5/4, -y+3/4, -x+5/4'
 '-z+5/4, y+5/4, -x+3/4'
 '-z+3/4, -y+5/4, x+5/4'
 
_cell_length_a                    25.480(6)
_cell_length_b                    25.480(6)
_cell_length_c                    25.480(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      16543(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(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     1.292          
_exptl_crystal_F_000              6804
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.731
_shelx_estimated_absorpt_T_min    0.868
_shelx_estimated_absorpt_T_max    0.930
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             110704
_diffrn_reflns_av_unetI/netI      0.0182
_diffrn_reflns_av_R_equivalents   0.0797
_diffrn_reflns_limit_h_min        -31
_diffrn_reflns_limit_h_max        31
_diffrn_reflns_limit_k_min        -31
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          2.261
_diffrn_reflns_theta_max          26.057
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              2743
_reflns_number_gt                 2483
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.868
_reflns_Friedel_fraction_max      0.999
_reflns_Friedel_fraction_full     0.999
 
_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-2012 (Sheldrick, 2012)'
_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/[σ²(Fo²)+(0.0415P)²+14.7117P]
 where P=(Fo²+2Fc²)/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 1084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    0.006(7)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          2743
_refine_ls_number_parameters      247
_refine_ls_number_restraints      194
_refine_ls_R_factor_all           0.0384
_refine_ls_R_factor_gt            0.0321
_refine_ls_wR_factor_ref          0.0860
_refine_ls_wR_factor_gt           0.0813
_refine_ls_goodness_of_fit_ref    1.095
_refine_ls_restrained_S_all       1.122
_refine_ls_shift/su_max           0.001
_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
Ni1 Ni 0.49686(2) 0.49686(2) 0.49686(2) 0.0353(2) Uani 1 3 d S T P . .
Cl1 Cl 0.44632(5) 0.44632(5) 0.44632(5) 0.0686(6) Uani 1 3 d S T P . .
P4 P 0.57266(4) 0.53749(4) 0.40872(4) 0.0437(3) Uani 1 1 d . . . . .
N1 N 0.55985(14) 0.53280(13) 0.46992(14) 0.0417(8) Uani 1 1 d . . . . .
C7 C 0.49582(16) 0.61363(14) 0.40161(17) 0.0423(9) Uani 1 1 d . . . . .
H7 H 0.4929 0.6096 0.4386 0.051 Uiso 1 1 calc R U . . .
C10 C 0.50310(19) 0.6243(2) 0.29363(19) 0.0592(12) Uani 1 1 d . . . . .
H10 H 0.5051 0.6278 0.2566 0.071 Uiso 1 1 calc R U . . .
C1 C 0.5984(2) 0.5984(2) 0.5984(2) 0.083(3) Uani 1 3 d S T P . .
H1A H 0.5858 0.5968 0.6347 0.124 Uiso 0.3333 1 calc R U P . .
H1B H 0.5968 0.6347 0.5858 0.124 Uiso 0.3333 1 calc R U P . .
H1C H 0.6347 0.5858 0.5968 0.124 Uiso 0.3333 1 calc R U P . .
C6 C 0.53139(15) 0.58303(14) 0.37315(16) 0.0391(8) Uani 1 1 d . . . . .
C9 C 0.46852(18) 0.6550(2) 0.3220(2) 0.0594(12) Uani 1 1 d . . . . .
H9 H 0.4471 0.6798 0.3044 0.071 Uiso 1 1 calc R U . . .
C8 C 0.46488(16) 0.64987(18) 0.3755(2) 0.0509(10) Uani 1 1 d . . . . .
H8 H 0.4411 0.6712 0.3946 0.061 Uiso 1 1 calc R U . . .
C2 C 0.56335(18) 0.56335(18) 0.56335(18) 0.0525(19) Uani 1 3 d S T P . .
C3 C 0.58012(18) 0.57313(17) 0.5061(2) 0.0527(11) Uani 1 1 d . . . . .
H3A H 0.5672 0.6080 0.4948 0.063 Uiso 1 1 calc R U . . .
H3B H 0.6189 0.5736 0.5041 0.063 Uiso 1 1 calc R U . . .
C4 C 0.63826(18) 0.5588(2) 0.3959(2) 0.0655(14) Uani 1 1 d . . . . .
H4A H 0.6418 0.5958 0.4056 0.098 Uiso 1 1 calc R U . . .
H4B H 0.6461 0.5545 0.3585 0.098 Uiso 1 1 calc R U . . .
H4C H 0.6629 0.5377 0.4167 0.098 Uiso 1 1 calc R U . . .
C5 C 0.5654(2) 0.47548(17) 0.37791(18) 0.0616(14) Uani 1 1 d . . . . .
H5A H 0.5892 0.4501 0.3943 0.092 Uiso 1 1 calc R U . . .
H5B H 0.5738 0.4787 0.3405 0.092 Uiso 1 1 calc R U . . .
H5C H 0.5291 0.4634 0.3819 0.092 Uiso 1 1 calc R U . . .
C11 C 0.53492(16) 0.58841(16) 0.31947(16) 0.0454(9) Uani 1 1 d . . . . .
H11 H 0.5591 0.5676 0.3002 0.054 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5000 0.2500 0.6250 0.0397(4) Uani 1 4 d S T P . .
C20 C 0.3362(8) 0.500(2) 0.2493(19) 0.086(4) Uani 0.25 1 d D U P A -1
C21 C 0.3688(10) 0.5018(16) 0.2027(17) 0.080(4) Uani 0.25 1 d D U P A -1
H21 H 0.3527 0.5077 0.1696 0.096 Uiso 0.25 1 calc R U P A -1
C22 C 0.4245(11) 0.4951(14) 0.2052(14) 0.088(7) Uani 0.25 1 d D U P A -1
H22 H 0.4438 0.4948 0.1733 0.105 Uiso 0.25 1 calc R U P A -1
C23 C 0.4527(9) 0.4887(9) 0.2538(13) 0.086(4) Uani 0.25 1 d D U P A -1
H23 H 0.4900 0.4887 0.2550 0.103 Uiso 0.25 1 calc R U P A -1
C24 C 0.4216(12) 0.4824(18) 0.3002(15) 0.106(9) Uani 0.25 1 d D U P A -1
H24 H 0.4373 0.4730 0.3327 0.127 Uiso 0.25 1 calc R U P A -1
C25 C 0.3663(11) 0.4907(17) 0.2961(17) 0.080(4) Uani 0.25 1 d D U P A -1
H25 H 0.3471 0.4901 0.3281 0.096 Uiso 0.25 1 calc R U P A -1
C26 C 0.2881(12) 0.509(2) 0.2503(19) 0.075(6) Uani 0.25 1 d D U P A -1
H26A H 0.2802 0.5331 0.2788 0.113 Uiso 0.25 1 calc R U P A -1
H26B H 0.2691 0.4756 0.2562 0.113 Uiso 0.25 1 calc R U P A -1
H26C H 0.2772 0.5239 0.2168 0.113 Uiso 0.25 1 calc R U P A -1
C30 C 0.3201(10) 0.4710(13) 0.3077(11) 0.109(9) Uani 0.25 1 d D U P B -2
H30 H 0.2989 0.4527 0.3323 0.131 Uiso 0.25 1 calc R U P B -2
C31 C 0.2944(10) 0.4884(13) 0.2556(11) 0.075(6) Uani 0.25 1 d D U P B -2
H31 H 0.2578 0.4852 0.2490 0.090 Uiso 0.25 1 calc R U P B -2
C32 C 0.3330(10) 0.5113(10) 0.2156(9) 0.083(7) Uani 0.25 1 d D U P B -2
H32 H 0.3193 0.5230 0.1830 0.100 Uiso 0.25 1 calc R U P B -2
C33 C 0.3929(10) 0.5166(14) 0.2249(12) 0.102(9) Uani 0.25 1 d D U P B -2
H33 H 0.4154 0.5320 0.1995 0.122 Uiso 0.25 1 calc R U P B -2
C34 C 0.4135(9) 0.4960(15) 0.2767(14) 0.103(9) Uani 0.25 1 d D U P B -2
H34 H 0.4503 0.4921 0.2809 0.123 Uiso 0.25 1 calc R U P B -2
C35 C 0.3775(11) 0.4811(13) 0.3225(11) 0.112(9) Uani 0.25 1 d D U P B -2
H35 H 0.3899 0.4784 0.3575 0.135 Uiso 0.25 1 calc R U P B -2
C40 C 0.3089(12) 0.4427(14) 0.4601(13) 0.103(10) Uani 0.25 1 d D U P C -3
C41 C 0.3267(12) 0.4055(9) 0.5005(10) 0.084(7) Uani 0.25 1 d D U P C -3
H40A H 0.3618 0.3925 0.4914 0.125 Uiso 0.25 1 calc R U P C -3
H40B H 0.3022 0.3759 0.5023 0.125 Uiso 0.25 1 calc R U P C -3
H40C H 0.3280 0.4232 0.5346 0.125 Uiso 0.25 1 calc R U P C -3
N42 N 0.3074(13) 0.4651(16) 0.4235(11) 0.163(13) Uani 0.25 1 d D U P C -3
 
 
_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
Ni1 N1 1.971(3) 9 ?
Ni1 N1 1.971(3) 5 ?
Ni1 N1 1.971(3) . ?
Ni1 Cl1 2.231(2) . ?
P4 N1 1.598(4) . ?
P4 C5 1.774(5) . ?
P4 C4 1.787(5) . ?
P4 C6 1.809(4) . ?
N1 C3 1.474(6) . ?
C7 C8 1.385(6) . ?
C7 C6 1.398(5) . ?
C7 H7 0.9500 . ?
C10 C9 1.382(7) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C1 C2 1.545(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 C11 1.377(6) . ?
C9 C8 1.371(7) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C2 C3 1.540(5) . ?
C2 C3 1.540(5) 9 ?
C2 C3 1.540(6) 5 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11 0.9500 . ?
C20 C26 1.25(3) . ?
C20 C25 1.44(2) . ?
C20 C21 1.45(2) . ?
C21 C22 1.43(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.44(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.43(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 C35 1.53(2) . ?
C30 C31 1.55(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.53(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.55(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.51(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.53(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C40 N42 1.09(2) . ?
C40 C41 1.47(2) . ?
C41 H40A 0.9800 . ?
C41 H40B 0.9800 . ?
C41 H40C 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
N1 Ni1 N1 93.84(14) 9 5 ?
N1 Ni1 N1 93.84(14) 9 . ?
N1 Ni1 N1 93.84(14) 5 . ?
N1 Ni1 Cl1 122.50(10) 9 . ?
N1 Ni1 Cl1 122.50(10) 5 . ?
N1 Ni1 Cl1 122.50(10) . . ?
N1 P4 C5 110.1(2) . . ?
N1 P4 C4 113.0(2) . . ?
C5 P4 C4 106.7(3) . . ?
N1 P4 C6 114.72(18) . . ?
C5 P4 C6 106.8(2) . . ?
C4 P4 C6 104.92(19) . . ?
C3 N1 P4 119.1(3) . . ?
C3 N1 Ni1 113.0(3) . . ?
P4 N1 Ni1 122.7(2) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C6 C7 120.1(4) . . ?
C11 C6 P4 121.6(3) . . ?
C7 C6 P4 118.3(3) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C3 C2 C3 111.8(3) . 9 ?
C3 C2 C3 111.8(3) . 5 ?
C3 C2 C3 111.8(3) 9 5 ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C1 107.0(3) 9 . ?
C3 C2 C1 107.0(3) 5 . ?
N1 C3 C2 112.5(4) . . ?
N1 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
P4 C4 H4A 109.5 . . ?
P4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P4 C5 H5A 109.5 . . ?
P4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C11 C10 119.9(4) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C26 C20 C25 122(3) . . ?
C26 C20 C21 125(3) . . ?
C25 C20 C21 112.4(15) . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 123(2) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 116.6(18) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C25 C24 C23 118(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C20 128(2) . . ?
C24 C25 H25 116.2 . . ?
C20 C25 H25 116.2 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C30 C31 124.6(14) . . ?
C35 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C32 C31 C30 114.0(14) . . ?
C32 C31 H31 123.0 . . ?
C30 C31 H31 123.0 . . ?
C31 C32 C33 124.4(14) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C34 C33 C32 116.4(14) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C33 C34 C35 122.8(15) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C30 C35 C34 115.3(15) . . ?
C30 C35 H35 122.4 . . ?
C34 C35 H35 122.4 . . ?
N42 C40 C41 161(4) . . ?
C40 C41 H40A 109.5 . . ?
C40 C41 H40B 109.5 . . ?
H40A C41 H40B 109.5 . . ?
C40 C41 H40C 109.5 . . ?
H40A C41 H40C 109.5 . . ?
H40B C41 H40C 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
C5 P4 N1 C3 159.3(4) . . . . ?
C4 P4 N1 C3 40.0(4) . . . . ?
C6 P4 N1 C3 -80.3(4) . . . . ?
C5 P4 N1 Ni1 -47.7(3) . . . . ?
C4 P4 N1 Ni1 -167.0(2) . . . . ?
C6 P4 N1 Ni1 72.7(3) . . . . ?
C8 C7 C6 C11 -1.0(6) . . . . ?
C8 C7 C6 P4 178.1(3) . . . . ?
N1 P4 C6 C11 -175.0(3) . . . . ?
C5 P4 C6 C11 -52.7(4) . . . . ?
C4 P4 C6 C11 60.4(4) . . . . ?
N1 P4 C6 C7 5.9(4) . . . . ?
C5 P4 C6 C7 128.2(3) . . . . ?
C4 P4 C6 C7 -118.7(4) . . . . ?
C11 C10 C9 C8 -0.8(8) . . . . ?
C10 C9 C8 C7 -0.2(8) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
P4 N1 C3 C2 178.9(2) . . . . ?
Ni1 N1 C3 C2 23.4(4) . . . . ?
C3 C2 C3 N1 48.2(6) 9 . . . ?
C3 C2 C3 N1 -78.0(5) 5 . . . ?
C1 C2 C3 N1 165.1(3) . . . . ?
C7 C6 C11 C10 0.0(6) . . . . ?
P4 C6 C11 C10 -179.1(3) . . . . ?
C9 C10 C11 C6 0.8(7) . . . . ?
C26 C20 C21 C22 175(4) . . . . ?
C25 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C21 C22 C23 C24 8(4) . . . . ?
C22 C23 C24 C25 -9(5) . . . . ?
C23 C24 C25 C20 7(6) . . . . ?
C26 C20 C25 C24 -177(5) . . . . ?
C21 C20 C25 C24 -2(5) . . . . ?
C35 C30 C31 C32 7(2) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 C35 -12(4) . . . . ?
C31 C30 C35 C34 -17(4) . . . . ?
C33 C34 C35 C30 19(4) . . . . ?
 
_refine_diff_density_max    0.207
_refine_diff_density_min   -0.267
_refine_diff_density_rms    0.039

_shelxl_version_number 2012-6



