#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:12:57 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710746
loop_
_publ_author_name
'Li, Yang'
'Pelzer, Katrin'
'Sechet, Damien'
'Creste, Geordie'
'Matt, Dominique'
'Braunstein, Pierre'
'Armspach, Dominique'
_publ_section_title
;
 A cavity-shaped cis-chelating P,N ligand for highly selective
 nickel-catalysed ethylene dimerisation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01553f
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '2(C60 H100 Br2 N Ni O28 P), 5(C6 H6), C5 H12'
_chemical_formula_sum            'C155 H242 Br4 N2 Ni2 O56 P2'
_chemical_formula_weight         3528.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-07-27
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8671(6)
_cell_length_b                   17.8671(6)
_cell_length_c                   53.805(2)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.21
_cell_volume                     17176.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            277051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       prism
_exptl_crystal_F_000             7440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 5953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         20499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+18.4409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15880
_reflns_number_total             20499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01553f2.cif
_cod_data_source_block           dayl201124
_cod_original_cell_volume        17176.2(14)
_cod_database_code               7710746
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.705
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C57B)
Uanis(C68) = Uanis(C69) = Uanis(C70) = Uanis(C71) = Uanis(C72) = Uanis(C73)
Uanis(C74) = Uanis(C75) = Uanis(C76) = Uanis(C77) = Uanis(C78) = Uanis(C79)
Uanis(C80) = Uanis(C81) = Uanis(C82) = Uanis(C83) = Uanis(C84) = Uanis(C85)
Uanis(C86) = Uanis(C87) = Uanis(C88) = Uanis(C89) = Uanis(C90)
2. Others
 Fixed Sof: C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C57B(0.5) H57D(0.5)
 H57E(0.5) H57F(0.5) C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) H82(0.5)
 C83(0.5) H83(0.5) C84(0.5) H84(0.5) C85(0.5) H85(0.5) C86(0.5) H86A(0.5)
 H86B(0.5) H86C(0.5) C87(0.5) H87A(0.5) H87B(0.5) C88(0.5) H88A(0.5) H88B(0.5)
 C89(0.5) H89A(0.5) H89B(0.5) C90(0.5) H90A(0.5) H90B(0.5) H90C(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C16(H16A,H16B), C26(H26A,H26B), C36(H36A,H36B), C46(H46A,H46B),
 C56(H56A,H56B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B)
3.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C63(H63), C64(H64), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
3.d Fitted hexagon refined as free rotating group:
 C68(C69,C70,C71,C72,C73), C74(C75,C76,C77,C78,C79), C80(C81,C82,C83,C84,C85)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C57B(H57D,H57E,H57F),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C86(H86A,H86B,H86C), C90(H90A,H90B,H90C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -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_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 0.2791(3) 1.1162(3) 0.68629(9) 0.0384(12) Uani 1 1 d . . . . .
H1 H 0.2575 1.1675 0.6846 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2448(3) 1.0662(3) 0.66682(10) 0.0419(13) Uani 1 1 d . . . . .
H2 H 0.2540 1.0882 0.6500 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2795(3) 0.9890(3) 0.66796(9) 0.0368(12) Uani 1 1 d . . . . .
H3 H 0.2675 0.9656 0.6844 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3647(3) 0.9947(3) 0.66505(9) 0.0353(11) Uani 1 1 d . . . . .
H4 H 0.3761 1.0138 0.6480 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3973(3) 1.0490(3) 0.68404(9) 0.0351(11) Uani 1 1 d . . . . .
H5 H 0.3921 1.0285 0.7012 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4784(3) 1.0735(3) 0.67909(9) 0.0377(11) Uani 1 1 d . . . . .
H6A H 0.4767 1.1287 0.6775 0.045 Uiso 1 1 calc R U . . .
H6B H 0.4909 1.0540 0.6624 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1209(5) 1.0775(7) 0.6514(2) 0.098(3) Uani 1 1 d . . . . .
H7A H 0.1393 1.1222 0.6428 0.148 Uiso 1 1 calc R U . . .
H7B H 0.0698 1.0864 0.6573 0.148 Uiso 1 1 calc R U . . .
H7C H 0.1210 1.0350 0.6399 0.148 Uiso 1 1 calc R U . . .
C8 C 0.2245(4) 0.8728(4) 0.65611(12) 0.0510(15) Uani 1 1 d . . . . .
H8A H 0.2678 0.8424 0.6608 0.076 Uiso 1 1 calc R U . . .
H8B H 0.1978 0.8484 0.6424 0.076 Uiso 1 1 calc R U . . .
H8C H 0.1908 0.8778 0.6704 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4524(3) 0.9004(3) 0.65210(9) 0.0341(11) Uani 1 1 d . . . . .
H11 H 0.4461 0.9230 0.6352 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4599(3) 0.8156(3) 0.64952(9) 0.0356(11) Uani 1 1 d . . . . .
H12 H 0.5002 0.8052 0.6371 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4825(3) 0.7785(3) 0.67411(9) 0.0343(11) Uani 1 1 d . . . . .
H13 H 0.4372 0.7746 0.6850 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5436(3) 0.8200(3) 0.68827(9) 0.0364(11) Uani 1 1 d . . . . .
H14 H 0.5931 0.8104 0.6802 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5276(3) 0.9041(3) 0.68832(9) 0.0366(11) Uani 1 1 d . . . . .
H15 H 0.4796 0.9138 0.6973 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5875(3) 0.9540(3) 0.69851(9) 0.0403(12) Uani 1 1 d . . . . .
H16A H 0.6334 0.9478 0.6884 0.048 Uiso 1 1 calc R U . . .
H16B H 0.5993 0.9382 0.7157 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3742(4) 0.7981(4) 0.61656(10) 0.0539(17) Uani 1 1 d . . . . .
H17A H 0.3499 0.8473 0.6163 0.081 Uiso 1 1 calc R U . . .
H17B H 0.3396 0.7604 0.6100 0.081 Uiso 1 1 calc R U . . .
H17C H 0.4194 0.7994 0.6062 0.081 Uiso 1 1 calc R U . . .
C18 C 0.4601(4) 0.6476(4) 0.67628(14) 0.0583(18) Uani 1 1 d . . . . .
H18A H 0.4477 0.6534 0.6939 0.087 Uiso 1 1 calc R U . . .
H18B H 0.4841 0.5989 0.6737 0.087 Uiso 1 1 calc R U . . .
H18C H 0.4143 0.6505 0.6663 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6132(3) 0.7663(3) 0.72323(9) 0.0348(11) Uani 1 1 d . . . . .
H21 H 0.6480 0.7520 0.7095 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6000(3) 0.6987(3) 0.73978(9) 0.0359(11) Uani 1 1 d . . . . .
H22 H 0.6493 0.6803 0.7461 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5504(3) 0.7194(3) 0.76176(9) 0.0351(11) Uani 1 1 d . . . . .
H23 H 0.4993 0.7334 0.7558 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5853(3) 0.7851(3) 0.77581(9) 0.0342(11) Uani 1 1 d . . . . .
H24 H 0.6329 0.7687 0.7839 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6013(3) 0.8504(3) 0.75791(9) 0.0351(11) Uani 1 1 d . . . . .
H25 H 0.5527 0.8701 0.7514 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6432(3) 0.9129(4) 0.76997(10) 0.0449(13) Uani 1 1 d . . . . .
H26A H 0.6592 0.9494 0.7572 0.054 Uiso 1 1 calc R U . . .
H26B H 0.6102 0.9390 0.7819 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5930(4) 0.5683(3) 0.73097(11) 0.0534(16) Uani 1 1 d . . . . .
H27A H 0.6478 0.5680 0.7304 0.080 Uiso 1 1 calc R U . . .
H27B H 0.5734 0.5328 0.7187 0.080 Uiso 1 1 calc R U . . .
H27C H 0.5761 0.5538 0.7476 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4709(4) 0.6289(4) 0.78104(12) 0.0553(16) Uani 1 1 d . . . . .
H28A H 0.4397 0.6666 0.7893 0.083 Uiso 1 1 calc R U . . .
H28B H 0.4720 0.5833 0.7911 0.083 Uiso 1 1 calc R U . . .
H28C H 0.4500 0.6174 0.7646 0.083 Uiso 1 1 calc R U . . .
C29 C 0.7418(4) 0.9432(5) 0.79601(13) 0.071(2) Uani 1 1 d . . . . .
H29A H 0.7625 0.9800 0.7844 0.106 Uiso 1 1 calc R U . . .
H29B H 0.7823 0.9222 0.8061 0.106 Uiso 1 1 calc R U . . .
H29C H 0.7051 0.9676 0.8069 0.106 Uiso 1 1 calc R U . . .
C31 C 0.5595(3) 0.8202(3) 0.81865(8) 0.0338(11) Uani 1 1 d . . . . .
H31 H 0.6069 0.7911 0.8209 0.041 Uiso 1 1 calc R U . . .
C32 C 0.5017(3) 0.7924(3) 0.83764(9) 0.0357(11) Uani 1 1 d . . . . .
H32 H 0.5239 0.7972 0.8546 0.043 Uiso 1 1 calc R U . . .
C33 C 0.4315(3) 0.8388(3) 0.83673(9) 0.0330(11) Uani 1 1 d . . . . .
H33 H 0.4042 0.8289 0.8208 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4489(3) 0.9214(3) 0.83876(9) 0.0319(10) Uani 1 1 d . . . . .
H34 H 0.4653 0.9333 0.8561 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5103(3) 0.9445(3) 0.82041(8) 0.0334(10) Uani 1 1 d . . . . .
H35 H 0.4909 0.9392 0.8031 0.040 Uiso 1 1 calc R U . . .
C36 C 0.5383(3) 1.0232(3) 0.82411(9) 0.0351(11) Uani 1 1 d . . . . .
H36A H 0.5816 1.0325 0.8131 0.042 Uiso 1 1 calc R U . . .
H36B H 0.4983 1.0592 0.8197 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5369(4) 0.6642(3) 0.84100(11) 0.0478(14) Uani 1 1 d . . . . .
H37A H 0.5805 0.6692 0.8301 0.072 Uiso 1 1 calc R U . . .
H37B H 0.5167 0.6133 0.8397 0.072 Uiso 1 1 calc R U . . .
H37C H 0.5520 0.6738 0.8582 0.072 Uiso 1 1 calc R U . . .
C38 C 0.3215(4) 0.7763(4) 0.85106(13) 0.0523(15) Uani 1 1 d . . . . .
H38A H 0.2884 0.8053 0.8402 0.078 Uiso 1 1 calc R U . . .
H38B H 0.2946 0.7625 0.8662 0.078 Uiso 1 1 calc R U . . .
H38C H 0.3378 0.7308 0.8424 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5772(4) 1.1101(3) 0.85426(11) 0.0505(15) Uani 1 1 d . . . . .
H39A H 0.6170 1.1266 0.8430 0.076 Uiso 1 1 calc R U . . .
H39B H 0.5940 1.1154 0.8715 0.076 Uiso 1 1 calc R U . . .
H39C H 0.5325 1.1408 0.8516 0.076 Uiso 1 1 calc R U . . .
C41 C 0.3581(3) 1.0171(3) 0.85020(9) 0.0332(11) Uani 1 1 d . . . . .
H41 H 0.3805 1.0060 0.8668 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2732(3) 1.0156(3) 0.85251(9) 0.0342(11) Uani 1 1 d . . . . .
H42 H 0.2578 1.0546 0.8648 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2378(3) 1.0347(3) 0.82743(9) 0.0351(11) Uani 1 1 d . . . . .
H43 H 0.2473 0.9928 0.8155 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2693(3) 1.1062(3) 0.81685(9) 0.0354(11) Uani 1 1 d . . . . .
H44 H 0.2468 1.1497 0.8258 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3544(3) 1.1113(3) 0.81859(9) 0.0360(11) Uani 1 1 d . . . . .
H45 H 0.3768 1.0770 0.8059 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3847(4) 1.1895(3) 0.81446(10) 0.0424(13) Uani 1 1 d . . . . .
H46A H 0.4390 1.1906 0.8180 0.051 Uiso 1 1 calc R U . . .
H46B H 0.3769 1.2046 0.7969 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2586(4) 0.9294(4) 0.88576(10) 0.0477(14) Uani 1 1 d . . . . .
H47A H 0.3109 0.9135 0.8875 0.072 Uiso 1 1 calc R U . . .
H47B H 0.2255 0.8890 0.8914 0.072 Uiso 1 1 calc R U . . .
H47C H 0.2499 0.9741 0.8959 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1156(4) 0.9897(4) 0.81729(17) 0.068(2) Uani 1 1 d . . . . .
H48A H 0.1212 0.9983 0.7994 0.103 Uiso 1 1 calc R U . . .
H48B H 0.0629 0.9949 0.8219 0.103 Uiso 1 1 calc R U . . .
H48C H 0.1330 0.9392 0.8214 0.103 Uiso 1 1 calc R U . . .
C49 C 0.3760(5) 1.3128(4) 0.82931(13) 0.0609(19) Uani 1 1 d . . . . .
H49A H 0.4299 1.3110 0.8327 0.091 Uiso 1 1 calc R U . . .
H49B H 0.3514 1.3448 0.8416 0.091 Uiso 1 1 calc R U . . .
H49C H 0.3676 1.3332 0.8126 0.091 Uiso 1 1 calc R U . . .
C51 C 0.2258(3) 1.1771(3) 0.78067(10) 0.0390(12) Uani 1 1 d . . . . .
H51 H 0.2127 1.2132 0.7942 0.047 Uiso 1 1 calc R U . . .
C52 C 0.1582(3) 1.1653(3) 0.76419(10) 0.0432(13) Uani 1 1 d . . . . .
H52 H 0.1433 1.2146 0.7569 0.052 Uiso 1 1 calc R U . . .
C53 C 0.1760(3) 1.1121(3) 0.74315(10) 0.0400(12) Uani 1 1 d . . . . .
H53 H 0.1891 1.0618 0.7500 0.048 Uiso 1 1 calc R U . . .
C54 C 0.2428(3) 1.1438(3) 0.72877(10) 0.0348(11) Uani 1 1 d . . . . .
H54 H 0.2278 1.1915 0.7204 0.042 Uiso 1 1 calc R U . . .
C55 C 0.3082(3) 1.1586(3) 0.74609(9) 0.0354(11) Uani 1 1 d . . . . .
H55 H 0.3250 1.1098 0.7533 0.042 Uiso 1 1 calc R U . . .
C56 C 0.3740(3) 1.1958(3) 0.73413(10) 0.0393(12) Uani 1 1 d . . . . .
H56A H 0.4102 1.2113 0.7471 0.047 Uiso 1 1 calc R U . . .
H56B H 0.3995 1.1599 0.7229 0.047 Uiso 1 1 calc R U . . .
C57 C 0.0282(11) 1.1729(15) 0.7745(4) 0.099(5) Uani 0.5 1 d . . P A 1
H57A H 0.0369 1.2262 0.7713 0.149 Uiso 0.5 1 calc R U P A 1
H57B H -0.0035 1.1673 0.7892 0.149 Uiso 0.5 1 calc R U P A 1
H57C H 0.0032 1.1503 0.7601 0.149 Uiso 0.5 1 calc R U P A 1
C57B C 0.0660(11) 1.1966(14) 0.7927(4) 0.099(5) Uani 0.5 1 d . . P A 2
H57D H 0.0947 1.2028 0.8081 0.149 Uiso 0.5 1 calc R U P A 2
H57E H 0.0138 1.1852 0.7968 0.149 Uiso 0.5 1 calc R U P A 2
H57F H 0.0681 1.2430 0.7830 0.149 Uiso 0.5 1 calc R U P A 2
C58 C 0.0869(5) 1.0321(5) 0.72342(15) 0.078(3) Uani 1 1 d . . . . .
H58A H 0.1270 1.0020 0.7160 0.117 Uiso 1 1 calc R U . . .
H58B H 0.0438 1.0332 0.7122 0.117 Uiso 1 1 calc R U . . .
H58C H 0.0720 1.0101 0.7393 0.117 Uiso 1 1 calc R U . . .
C59 C 0.4127(4) 1.2907(4) 0.70742(13) 0.0570(17) Uani 1 1 d . . . . .
H59A H 0.4513 1.3056 0.7194 0.086 Uiso 1 1 calc R U . . .
H59B H 0.3960 1.3347 0.6981 0.086 Uiso 1 1 calc R U . . .
H59C H 0.4334 1.2535 0.6959 0.086 Uiso 1 1 calc R U . . .
C60 C 0.6301(3) 1.0994(3) 0.67988(10) 0.0417(13) Uani 1 1 d . . . . .
C61 C 0.6464(4) 1.0816(4) 0.65492(10) 0.0493(15) Uani 1 1 d . . . . .
H61 H 0.6223 1.0402 0.6473 0.059 Uiso 1 1 calc R U . . .
C62 C 0.6962(4) 1.1230(5) 0.64169(12) 0.0617(19) Uani 1 1 d . . . . .
H62 H 0.7055 1.1117 0.6247 0.074 Uiso 1 1 calc R U . . .
C63 C 0.7332(5) 1.1817(6) 0.65310(13) 0.074(2) Uani 1 1 d . . . . .
H63 H 0.7687 1.2102 0.6439 0.089 Uiso 1 1 calc R U . . .
C64 C 0.7190(5) 1.1994(5) 0.67778(13) 0.066(2) Uani 1 1 d . . . . .
H64 H 0.7448 1.2397 0.6855 0.079 Uiso 1 1 calc R U . . .
C65 C 0.6670(4) 1.1580(4) 0.69108(11) 0.0537(16) Uani 1 1 d . . . . .
C66 C 0.6324(6) 1.2552(4) 0.72034(16) 0.081(3) Uani 1 1 d . . . . .
H66A H 0.6752 1.2859 0.7153 0.121 Uiso 1 1 calc R U . . .
H66B H 0.6196 1.2661 0.7377 0.121 Uiso 1 1 calc R U . . .
H66C H 0.5894 1.2666 0.7097 0.121 Uiso 1 1 calc R U . . .
C67 C 0.7222(5) 1.1565(5) 0.73195(14) 0.075(2) Uani 1 1 d . . . . .
H67A H 0.7278 1.1021 0.7337 0.113 Uiso 1 1 calc R U . . .
H67B H 0.7193 1.1794 0.7485 0.113 Uiso 1 1 calc R U . . .
H67C H 0.7654 1.1767 0.7230 0.113 Uiso 1 1 calc R U . . .
C68 C 0.3137(7) 0.8957(7) 0.77302(15) 0.184(4) Uani 1 1 d G . . . .
H68 H 0.3177 0.9149 0.7894 0.221 Uiso 1 1 calc R U . . .
C69 C 0.3708(6) 0.8518(8) 0.76324(18) 0.184(4) Uani 1 1 d G . . . .
H69 H 0.4139 0.8411 0.7730 0.221 Uiso 1 1 calc R U . . .
C70 C 0.3649(6) 0.8237(7) 0.73923(19) 0.184(4) Uani 1 1 d G . . . .
H70 H 0.4040 0.7938 0.7325 0.221 Uiso 1 1 calc R U . . .
C71 C 0.3019(7) 0.8395(7) 0.72500(15) 0.184(4) Uani 1 1 d G . . . .
H71 H 0.2979 0.8202 0.7086 0.221 Uiso 1 1 calc R U . . .
C72 C 0.2448(6) 0.8833(8) 0.73479(18) 0.184(4) Uani 1 1 d G . . . .
H72 H 0.2017 0.8940 0.7251 0.221 Uiso 1 1 calc R U . . .
C73 C 0.2507(6) 0.9114(8) 0.75880(19) 0.184(4) Uani 1 1 d G . . . .
H73 H 0.2117 0.9414 0.7655 0.221 Uiso 1 1 calc R U . . .
C74 C 0.5670(6) 0.6642(7) 0.61229(15) 0.158(3) Uani 1 1 d G . . . .
H74 H 0.5537 0.6806 0.6285 0.190 Uiso 1 1 calc R U . . .
C75 C 0.5823(6) 0.5890(6) 0.60802(17) 0.158(3) Uani 1 1 d G . . . .
H75 H 0.5795 0.5541 0.6213 0.190 Uiso 1 1 calc R U . . .
C76 C 0.6017(6) 0.5649(5) 0.5843(2) 0.158(3) Uani 1 1 d G . . . .
H76 H 0.6122 0.5135 0.5814 0.190 Uiso 1 1 calc R U . . .
C77 C 0.6059(6) 0.6160(6) 0.56488(15) 0.158(3) Uani 1 1 d G . . . .
H77 H 0.6191 0.5996 0.5487 0.190 Uiso 1 1 calc R U . . .
C78 C 0.5905(6) 0.6912(6) 0.56915(17) 0.158(3) Uani 1 1 d G . . . .
H78 H 0.5933 0.7261 0.5559 0.190 Uiso 1 1 calc R U . . .
C79 C 0.5711(6) 0.7153(5) 0.5929(2) 0.158(3) Uani 1 1 d G . . . .
H79 H 0.5606 0.7667 0.5958 0.190 Uiso 1 1 calc R U . . .
C80 C 0.0820(9) 0.0600(7) 0.9249(2) 0.088(2) Uani 0.5 1 d G . P B 1
H80 H 0.0744 0.0173 0.9351 0.106 Uiso 0.5 1 calc R U P B 1
C81 C 0.0803(8) 0.1312(8) 0.93525(18) 0.088(2) Uani 0.5 1 d G . P B 1
H81 H 0.0715 0.1372 0.9526 0.106 Uiso 0.5 1 calc R U P B 1
C82 C 0.0915(7) 0.1937(6) 0.9203(2) 0.088(2) Uani 0.5 1 d G . P B 1
H82 H 0.0903 0.2424 0.9274 0.106 Uiso 0.5 1 calc R U P B 1
C83 C 0.1043(8) 0.1851(7) 0.8950(2) 0.088(2) Uani 0.5 1 d G . P B 1
H83 H 0.1120 0.2278 0.8848 0.106 Uiso 0.5 1 calc R U P B 1
C84 C 0.1060(7) 0.1139(8) 0.88463(18) 0.088(2) Uani 0.5 1 d G . P B 1
H84 H 0.1149 0.1079 0.8673 0.106 Uiso 0.5 1 calc R U P B 1
C85 C 0.0949(8) 0.0513(6) 0.8995(3) 0.088(2) Uani 0.5 1 d G . P B 1
H85 H 0.0960 0.0027 0.8924 0.106 Uiso 0.5 1 calc R U P B 1
C86 C 0.1076(11) 0.2362(10) 0.8459(3) 0.074(2) Uani 0.5 1 d . . P C 2
H86A H 0.1051 0.1957 0.8337 0.112 Uiso 0.5 1 calc R U P C 2
H86B H 0.1387 0.2769 0.8394 0.112 Uiso 0.5 1 calc R U P C 2
H86C H 0.0571 0.2549 0.8493 0.112 Uiso 0.5 1 calc R U P C 2
C87 C 0.1419(11) 0.2067(10) 0.8699(3) 0.074(2) Uani 0.5 1 d . . P C 2
H87A H 0.1478 0.2487 0.8817 0.089 Uiso 0.5 1 calc R U P C 2
H87B H 0.1923 0.1865 0.8663 0.089 Uiso 0.5 1 calc R U P C 2
C88 C 0.0943(12) 0.1453(10) 0.8820(3) 0.074(2) Uani 0.5 1 d . . P C 2
H88A H 0.0428 0.1644 0.8845 0.089 Uiso 0.5 1 calc R U P C 2
H88B H 0.0915 0.1019 0.8706 0.089 Uiso 0.5 1 calc R U P C 2
C89 C 0.1248(11) 0.1199(10) 0.9065(3) 0.074(2) Uani 0.5 1 d . . P C 2
H89A H 0.1203 0.1615 0.9185 0.089 Uiso 0.5 1 calc R U P C 2
H89B H 0.1788 0.1088 0.9045 0.089 Uiso 0.5 1 calc R U P C 2
C90 C 0.0862(13) 0.0509(10) 0.9172(3) 0.074(2) Uani 0.5 1 d . . P C 2
H90A H 0.0464 0.0346 0.9059 0.112 Uiso 0.5 1 calc R U P C 2
H90B H 0.0645 0.0634 0.9334 0.112 Uiso 0.5 1 calc R U P C 2
H90C H 0.1228 0.0106 0.9192 0.112 Uiso 0.5 1 calc R U P C 2
N1 N 0.6523(3) 1.1734(3) 0.71782(9) 0.0537(13) Uani 1 1 d . . . . .
O1 O 0.2631(2) 1.0891(2) 0.71018(6) 0.0374(8) Uani 1 1 d . . . . .
O2 O 0.1661(2) 1.0620(3) 0.67109(8) 0.0627(14) Uani 1 1 d . . . . .
O3 O 0.2488(2) 0.9443(2) 0.64852(7) 0.0423(9) Uani 1 1 d . . . . .
O4 O 0.3902(2) 0.9193(2) 0.66687(6) 0.0349(8) Uani 1 1 d . . . . .
O5 O 0.3575(2) 1.1199(2) 0.68174(6) 0.0367(8) Uani 1 1 d . . . . .
O12 O 0.3939(2) 0.7796(2) 0.64128(6) 0.0399(9) Uani 1 1 d . . . . .
O13 O 0.5096(2) 0.7051(2) 0.66901(7) 0.0413(9) Uani 1 1 d . . . . .
O14 O 0.5433(2) 0.7892(2) 0.71280(6) 0.0360(8) Uani 1 1 d . . . . .
O15 O 0.5199(2) 0.9272(2) 0.66275(6) 0.0367(8) Uani 1 1 d . . . . .
O22 O 0.5662(2) 0.6416(2) 0.72539(7) 0.0407(9) Uani 1 1 d . . . . .
O23 O 0.5457(2) 0.6574(2) 0.77822(7) 0.0413(9) Uani 1 1 d . . . . .
O24 O 0.5325(2) 0.8084(2) 0.79440(6) 0.0347(8) Uani 1 1 d . . . . .
O25 O 0.6461(2) 0.8252(2) 0.73731(6) 0.0368(8) Uani 1 1 d . . . . .
O26 O 0.7065(2) 0.8851(3) 0.78252(8) 0.0528(11) Uani 1 1 d . . . . .
O32 O 0.4815(2) 0.7164(2) 0.83386(7) 0.0398(8) Uani 1 1 d . . . . .
O33 O 0.3847(2) 0.8199(2) 0.85732(7) 0.0399(9) Uani 1 1 d . . . . .
O34 O 0.3805(2) 0.9611(2) 0.83329(6) 0.0327(7) Uani 1 1 d . . . . .
O35 O 0.5743(2) 0.8968(2) 0.82352(6) 0.0342(8) Uani 1 1 d . . . . .
O36 O 0.5600(2) 1.0340(2) 0.84944(7) 0.0405(9) Uani 1 1 d . . . . .
O42 O 0.2435(2) 0.9460(2) 0.86023(7) 0.0410(9) Uani 1 1 d . . . . .
O43 O 0.1593(2) 1.0437(2) 0.83064(7) 0.0456(10) Uani 1 1 d . . . . .
O44 O 0.2456(2) 1.1078(2) 0.79140(6) 0.0371(8) Uani 1 1 d . . . . .
O45 O 0.3805(2) 1.0893(2) 0.84284(6) 0.0361(8) Uani 1 1 d . . . . .
O46 O 0.3460(3) 1.2398(2) 0.83070(8) 0.0514(11) Uani 1 1 d . . . . .
O52 O 0.0969(2) 1.1369(3) 0.77851(8) 0.0557(12) Uani 1 1 d . . . . .
O53 O 0.1130(2) 1.1057(3) 0.72736(8) 0.0503(10) Uani 1 1 d . . . . .
O55 O 0.2846(2) 1.2072(2) 0.76621(6) 0.0373(8) Uani 1 1 d . . . . .
O56 O 0.3509(2) 1.2592(2) 0.72035(8) 0.0452(10) Uani 1 1 d . . . . .
P1 P 0.56098(8) 1.05317(8) 0.69872(2) 0.0376(3) Uani 1 1 d . . . . .
Ni1 Ni 0.57137(5) 1.11062(4) 0.73316(2) 0.04362(19) Uani 1 1 d . . . . .
Br1 Br 0.48237(3) 1.02626(3) 0.74655(2) 0.04287(14) Uani 1 1 d . . . . .
Br2 Br 0.57747(6) 1.16970(4) 0.77277(2) 0.0709(2) Uani 1 1 d . . . . .
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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C2 C1 H1 108.8 . . ?
O1 C1 H1 108.8 . . ?
O1 C1 C2 110.4(5) . . ?
O1 C1 O5 112.0(4) . . ?
O5 C1 H1 108.8 . . ?
O5 C1 C2 108.0(4) . . ?
C1 C2 H2 109.2 . . ?
C1 C2 C3 110.2(4) . . ?
C3 C2 H2 109.2 . . ?
O2 C2 C1 108.7(5) . . ?
O2 C2 H2 109.2 . . ?
O2 C2 C3 110.4(5) . . ?
C2 C3 H3 109.3 . . ?
C2 C3 C4 110.0(5) . . ?
C4 C3 H3 109.3 . . ?
O3 C3 C2 108.9(4) . . ?
O3 C3 H3 109.3 . . ?
O3 C3 C4 110.1(4) . . ?
C3 C4 H4 108.6 . . ?
C5 C4 C3 110.7(4) . . ?
C5 C4 H4 108.6 . . ?
O4 C4 C3 104.4(4) . . ?
O4 C4 H4 108.6 . . ?
O4 C4 C5 115.6(4) . . ?
C4 C5 H5 110.6 . . ?
C4 C5 C6 115.2(4) . . ?
C6 C5 H5 110.6 . . ?
O5 C5 C4 108.0(4) . . ?
O5 C5 H5 110.6 . . ?
O5 C5 C6 101.4(4) . . ?
C5 C6 H6A 105.7 . . ?
C5 C6 H6B 105.7 . . ?
C5 C6 P1 126.6(4) . . ?
H6A C6 H6B 106.1 . . ?
P1 C6 H6A 105.7 . . ?
P1 C6 H6B 105.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
C12 C11 H11 109.1 . . ?
O4 C11 H11 109.1 . . ?
O4 C11 C12 111.0(4) . . ?
O4 C11 O15 111.3(4) . . ?
O15 C11 H11 109.1 . . ?
O15 C11 C12 107.2(4) . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C13 111.9(4) . . ?
C13 C12 H12 107.9 . . ?
O12 C12 C11 114.0(4) . . ?
O12 C12 H12 107.9 . . ?
O12 C12 C13 107.1(4) . . ?
C12 C13 H13 108.8 . . ?
C14 C13 C12 114.2(4) . . ?
C14 C13 H13 108.8 . . ?
O13 C13 C12 108.7(4) . . ?
O13 C13 H13 108.8 . . ?
O13 C13 C14 107.5(4) . . ?
C13 C14 H14 109.6 . . ?
C13 C14 C15 110.2(4) . . ?
C15 C14 H14 109.6 . . ?
O14 C14 C13 105.8(4) . . ?
O14 C14 H14 109.6 . . ?
O14 C14 C15 112.1(4) . . ?
C14 C15 H15 109.4 . . ?
C16 C15 C14 116.9(5) . . ?
C16 C15 H15 109.4 . . ?
O15 C15 C14 107.3(4) . . ?
O15 C15 H15 109.4 . . ?
O15 C15 C16 104.3(4) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 P1 113.1(4) . . ?
H16A C16 H16B 107.8 . . ?
P1 C16 H16A 109.0 . . ?
P1 C16 H16B 109.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C17 H17A 109.5 . . ?
O12 C17 H17B 109.5 . . ?
O12 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O13 C18 H18A 109.5 . . ?
O13 C18 H18B 109.5 . . ?
O13 C18 H18C 109.5 . . ?
C22 C21 H21 109.0 . . ?
O14 C21 H21 109.0 . . ?
O14 C21 C22 108.8(4) . . ?
O25 C21 H21 109.0 . . ?
O25 C21 C22 109.9(4) . . ?
O25 C21 O14 111.0(4) . . ?
C21 C22 H22 109.0 . . ?
C21 C22 C23 110.6(4) . . ?
C23 C22 H22 109.0 . . ?
O22 C22 C21 108.5(4) . . ?
O22 C22 H22 109.0 . . ?
O22 C22 C23 110.6(5) . . ?
C22 C23 H23 109.9 . . ?
C22 C23 C24 109.4(4) . . ?
C24 C23 H23 109.9 . . ?
O23 C23 C22 109.2(4) . . ?
O23 C23 H23 109.9 . . ?
O23 C23 C24 108.4(4) . . ?
C23 C24 H24 109.8 . . ?
C23 C24 C25 110.4(4) . . ?
C25 C24 H24 109.8 . . ?
O24 C24 C23 107.3(4) . . ?
O24 C24 H24 109.8 . . ?
O24 C24 C25 109.7(4) . . ?
C24 C25 H25 108.9 . . ?
C26 C25 C24 112.8(4) . . ?
C26 C25 H25 108.9 . . ?
O25 C25 C24 110.4(4) . . ?
O25 C25 H25 108.9 . . ?
O25 C25 C26 106.8(4) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O26 C26 C25 110.4(5) . . ?
O26 C26 H26A 109.6 . . ?
O26 C26 H26B 109.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O22 C27 H27A 109.5 . . ?
O22 C27 H27B 109.5 . . ?
O22 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O23 C28 H28A 109.5 . . ?
O23 C28 H28B 109.5 . . ?
O23 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O26 C29 H29A 109.5 . . ?
O26 C29 H29B 109.5 . . ?
O26 C29 H29C 109.5 . . ?
C32 C31 H31 108.8 . . ?
O24 C31 H31 108.8 . . ?
O24 C31 C32 109.7(4) . . ?
O24 C31 O35 112.3(4) . . ?
O35 C31 H31 108.8 . . ?
O35 C31 C32 108.4(4) . . ?
C31 C32 H32 108.3 . . ?
C33 C32 C31 111.2(4) . . ?
C33 C32 H32 108.3 . . ?
O32 C32 C31 112.7(4) . . ?
O32 C32 H32 108.3 . . ?
O32 C32 C33 108.0(4) . . ?
C32 C33 H33 109.6 . . ?
C32 C33 C34 111.3(4) . . ?
C34 C33 H33 109.6 . . ?
O33 C33 C32 109.4(4) . . ?
O33 C33 H33 109.6 . . ?
O33 C33 C34 107.2(4) . . ?
C33 C34 H34 109.5 . . ?
C33 C34 C35 111.4(4) . . ?
C35 C34 H34 109.5 . . ?
O34 C34 C33 106.8(4) . . ?
O34 C34 H34 109.5 . . ?
O34 C34 C35 110.0(4) . . ?
C34 C35 H35 109.1 . . ?
C36 C35 C34 113.8(4) . . ?
C36 C35 H35 109.1 . . ?
O35 C35 C34 109.6(4) . . ?
O35 C35 H35 109.1 . . ?
O35 C35 C36 105.9(4) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
O36 C36 C35 110.1(4) . . ?
O36 C36 H36A 109.6 . . ?
O36 C36 H36B 109.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O32 C37 H37A 109.5 . . ?
O32 C37 H37B 109.5 . . ?
O32 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O33 C38 H38A 109.5 . . ?
O33 C38 H38B 109.5 . . ?
O33 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O36 C39 H39A 109.5 . . ?
O36 C39 H39B 109.5 . . ?
O36 C39 H39C 109.5 . . ?
C42 C41 H41 108.8 . . ?
O34 C41 H41 108.8 . . ?
O34 C41 C42 108.8(4) . . ?
O45 C41 H41 108.8 . . ?
O45 C41 C42 108.8(4) . . ?
O45 C41 O34 112.8(4) . . ?
C41 C42 H42 108.4 . . ?
C41 C42 C43 109.6(4) . . ?
C43 C42 H42 108.4 . . ?
O42 C42 C41 114.5(4) . . ?
O42 C42 H42 108.4 . . ?
O42 C42 C43 107.5(4) . . ?
C42 C43 H43 109.2 . . ?
C44 C43 C42 111.6(5) . . ?
C44 C43 H43 109.2 . . ?
O43 C43 C42 109.0(4) . . ?
O43 C43 H43 109.2 . . ?
O43 C43 C44 108.5(4) . . ?
C43 C44 H44 109.0 . . ?
C43 C44 C45 113.5(4) . . ?
C45 C44 H44 109.0 . . ?
O44 C44 C43 105.5(4) . . ?
O44 C44 H44 109.0 . . ?
O44 C44 C45 110.6(4) . . ?
C44 C45 H45 108.7 . . ?
C46 C45 C44 113.7(5) . . ?
C46 C45 H45 108.7 . . ?
O45 C45 C44 111.2(4) . . ?
O45 C45 H45 108.7 . . ?
O45 C45 C46 105.6(4) . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O46 C46 C45 108.5(4) . . ?
O46 C46 H46A 110.0 . . ?
O46 C46 H46B 110.0 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O42 C47 H47A 109.5 . . ?
O42 C47 H47B 109.5 . . ?
O42 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O43 C48 H48A 109.5 . . ?
O43 C48 H48B 109.5 . . ?
O43 C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O46 C49 H49A 109.5 . . ?
O46 C49 H49B 109.5 . . ?
O46 C49 H49C 109.5 . . ?
C52 C51 H51 109.2 . . ?
O44 C51 H51 109.2 . . ?
O44 C51 C52 108.5(5) . . ?
O44 C51 O55 111.9(4) . . ?
O55 C51 H51 109.2 . . ?
O55 C51 C52 108.9(4) . . ?
C51 C52 H52 108.5 . . ?
C53 C52 C51 111.0(5) . . ?
C53 C52 H52 108.5 . . ?
O52 C52 C51 110.2(4) . . ?
O52 C52 H52 108.5 . . ?
O52 C52 C53 110.0(5) . . ?
C52 C53 H53 109.7 . . ?
C52 C53 C54 108.0(5) . . ?
C54 C53 H53 109.7 . . ?
O53 C53 C52 109.5(5) . . ?
O53 C53 H53 109.7 . . ?
O53 C53 C54 110.3(4) . . ?
C53 C54 H54 109.5 . . ?
C55 C54 C53 110.8(4) . . ?
C55 C54 H54 109.5 . . ?
O1 C54 C53 107.1(4) . . ?
O1 C54 H54 109.5 . . ?
O1 C54 C55 110.5(4) . . ?
C54 C55 H55 108.6 . . ?
C56 C55 C54 114.7(4) . . ?
C56 C55 H55 108.6 . . ?
O55 C55 C54 109.8(4) . . ?
O55 C55 H55 108.6 . . ?
O55 C55 C56 106.4(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
O56 C56 C55 110.6(4) . . ?
O56 C56 H56A 109.5 . . ?
O56 C56 H56B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O52 C57 H57A 109.5 . . ?
O52 C57 H57B 109.5 . . ?
O52 C57 H57C 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
O52 C57B H57D 109.5 . . ?
O52 C57B H57E 109.5 . . ?
O52 C57B H57F 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O53 C58 H58A 109.5 . . ?
O53 C58 H58B 109.5 . . ?
O53 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O56 C59 H59A 109.5 . . ?
O56 C59 H59B 109.5 . . ?
O56 C59 H59C 109.5 . . ?
C61 C60 P1 125.1(5) . . ?
C65 C60 C61 119.3(6) . . ?
C65 C60 P1 115.6(4) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.7(6) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(6) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(7) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.6(7) . . ?
C65 C64 H64 120.2 . . ?
C60 C65 C64 120.1(6) . . ?
C60 C65 N1 118.6(6) . . ?
C64 C65 N1 121.2(6) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C73 120.0 . . ?
C73 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C79 120.0 . . ?
C79 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C74 C79 H79 120.0 . . ?
C78 C79 C74 120.0 . . ?
C78 C79 H79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C85 120.0 . . ?
C85 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C80 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
C86 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
C86 C87 C88 112.6(16) . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 C87 112.9(17) . . ?
C89 C88 H88A 109.0 . . ?
C89 C88 H88B 109.0 . . ?
C88 C89 H89A 108.7 . . ?
C88 C89 H89B 108.7 . . ?
C88 C89 C90 114.4(17) . . ?
H89A C89 H89B 107.6 . . ?
C90 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C65 N1 C66 107.9(6) . . ?
C65 N1 C67 107.9(6) . . ?
C65 N1 Ni1 114.9(4) . . ?
C66 N1 Ni1 109.5(5) . . ?
C67 N1 C66 110.3(6) . . ?
C67 N1 Ni1 106.3(5) . . ?
C1 O1 C54 116.8(4) . . ?
C7 O2 C2 116.7(6) . . ?
C8 O3 C3 114.5(4) . . ?
C11 O4 C4 116.2(4) . . ?
C1 O5 C5 115.1(4) . . ?
C12 O12 C17 113.3(4) . . ?
C18 O13 C13 113.9(5) . . ?
C21 O14 C14 118.0(4) . . ?
C11 O15 C15 111.8(4) . . ?
C22 O22 C27 113.8(4) . . ?
C23 O23 C28 113.4(5) . . ?
C31 O24 C24 117.6(4) . . ?
C21 O25 C25 114.3(4) . . ?
C26 O26 C29 110.2(6) . . ?
C37 O32 C32 114.4(5) . . ?
C38 O33 C33 114.4(4) . . ?
C41 O34 C34 117.2(4) . . ?
C31 O35 C35 113.7(4) . . ?
C39 O36 C36 111.3(4) . . ?
C42 O42 C47 113.2(4) . . ?
C43 O43 C48 113.6(5) . . ?
C51 O44 C44 118.8(4) . . ?
C41 O45 C45 114.4(4) . . ?
C49 O46 C46 111.4(5) . . ?
C57 O52 C52 115.1(10) . . ?
C57B O52 C52 108.7(10) . . ?
C58 O53 C53 115.3(6) . . ?
C51 O55 C55 113.5(4) . . ?
C56 O56 C59 110.3(5) . . ?
C6 P1 Ni1 118.18(18) . . ?
C16 P1 C6 113.1(3) . . ?
C16 P1 Ni1 116.70(17) . . ?
C60 P1 C6 97.8(3) . . ?
C60 P1 C16 105.2(3) . . ?
C60 P1 Ni1 102.11(19) . . ?
N1 Ni1 P1 88.53(15) . . ?
N1 Ni1 Br1 171.95(16) . . ?
N1 Ni1 Br2 95.01(15) . . ?
P1 Ni1 Br1 84.06(5) . . ?
P1 Ni1 Br2 176.45(6) . . ?
Br1 Ni1 Br2 92.40(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
C1 H1 1.0000 . ?
C1 C2 1.507(8) . ?
C1 O1 1.403(6) . ?
C1 O5 1.424(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.512(8) . ?
C2 O2 1.426(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.534(8) . ?
C3 O3 1.426(6) . ?
C4 H4 1.0000 . ?
C4 C5 1.525(7) . ?
C4 O4 1.426(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(8) . ?
C5 O5 1.458(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 P1 1.850(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O2 1.362(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O3 1.410(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.528(7) . ?
C11 O4 1.407(6) . ?
C11 O15 1.417(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.533(7) . ?
C12 O12 1.415(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.523(8) . ?
C13 O13 1.426(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.529(8) . ?
C14 O14 1.430(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.498(8) . ?
C15 O15 1.443(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 P1 1.834(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 O12 1.415(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O13 1.410(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.520(8) . ?
C21 O14 1.428(6) . ?
C21 O25 1.424(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.524(7) . ?
C22 O22 1.415(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.529(8) . ?
C23 O23 1.420(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.539(7) . ?
C24 O24 1.437(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.493(8) . ?
C25 O25 1.439(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O26 1.407(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 O22 1.427(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 O23 1.438(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O26 1.415(8) . ?
C31 H31 1.0000 . ?
C31 C32 1.535(7) . ?
C31 O24 1.407(6) . ?
C31 O35 1.418(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.505(8) . ?
C32 O32 1.420(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.512(7) . ?
C33 O33 1.428(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.532(7) . ?
C34 O34 1.443(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.505(8) . ?
C35 O35 1.437(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O36 1.430(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 O32 1.415(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 O33 1.412(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 O36 1.417(7) . ?
C41 H41 1.0000 . ?
C41 C42 1.523(7) . ?
C41 O34 1.411(6) . ?
C41 O45 1.407(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.528(7) . ?
C42 O42 1.414(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.508(8) . ?
C43 O43 1.422(7) . ?
C44 H44 1.0000 . ?
C44 C45 1.525(8) . ?
C44 O44 1.434(6) . ?
C45 H45 1.0000 . ?
C45 C46 1.515(8) . ?
C45 O45 1.440(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 O46 1.432(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 O42 1.431(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O43 1.433(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 O46 1.411(8) . ?
C51 H51 1.0000 . ?
C51 C52 1.513(9) . ?
C51 O44 1.410(6) . ?
C51 O55 1.414(7) . ?
C52 H52 1.0000 . ?
C52 C53 1.512(8) . ?
C52 O52 1.431(7) . ?
C53 H53 1.0000 . ?
C53 C54 1.532(8) . ?
C53 O53 1.415(7) . ?
C54 H54 1.0000 . ?
C54 C55 1.518(8) . ?
C54 O1 1.445(6) . ?
C55 H55 1.0000 . ?
C55 C56 1.496(8) . ?
C55 O55 1.451(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 O56 1.416(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 O52 1.40(2) . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C57B O52 1.42(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 O53 1.410(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 O56 1.421(8) . ?
C60 C61 1.410(8) . ?
C60 C65 1.377(9) . ?
C60 P1 1.798(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.359(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(10) . ?
C65 N1 1.488(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 N1 1.511(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 N1 1.493(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.52(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.53(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.50(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.53(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N1 Ni1 2.007(6) . ?
P1 Ni1 2.1263(15) . ?
Ni1 Br1 2.3063(10) . ?
Ni1 Br2 2.3807(9) . ?
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
C1 C2 C3 C4 -56.2(6) . . . . ?
C1 C2 C3 O3 -177.0(4) . . . . ?
C1 C2 O2 C7 127.7(8) . . . . ?
C2 C1 O1 C54 -138.1(5) . . . . ?
C2 C1 O5 C5 -63.2(5) . . . . ?
C2 C3 C4 C5 54.0(5) . . . . ?
C2 C3 C4 O4 179.0(4) . . . . ?
C2 C3 O3 C8 -132.1(5) . . . . ?
C3 C2 O2 C7 -111.3(8) . . . . ?
C3 C4 C5 C6 -166.1(4) . . . . ?
C3 C4 C5 O5 -53.7(5) . . . . ?
C3 C4 O4 C11 145.5(4) . . . . ?
C4 C3 O3 C8 107.2(6) . . . . ?
C4 C5 C6 P1 -115.2(5) . . . . ?
C4 C5 O5 C1 60.6(5) . . . . ?
C5 C4 O4 C11 -92.7(5) . . . . ?
C5 C6 P1 C16 69.0(5) . . . . ?
C5 C6 P1 C60 179.2(5) . . . . ?
C5 C6 P1 Ni1 -72.5(5) . . . . ?
C6 C5 O5 C1 -177.9(4) . . . . ?
C11 C12 C13 C14 -43.1(6) . . . . ?
C11 C12 C13 O13 -163.1(4) . . . . ?
C11 C12 O12 C17 66.9(6) . . . . ?
C12 C11 O4 C4 -162.9(4) . . . . ?
C12 C11 O15 C15 -69.2(5) . . . . ?
C12 C13 C14 C15 44.3(6) . . . . ?
C12 C13 C14 O14 165.6(4) . . . . ?
C12 C13 O13 C18 -107.4(5) . . . . ?
C13 C12 O12 C17 -168.8(5) . . . . ?
C13 C14 C15 C16 -172.0(4) . . . . ?
C13 C14 C15 O15 -55.4(6) . . . . ?
C13 C14 O14 C21 130.9(5) . . . . ?
C14 C13 O13 C18 128.5(5) . . . . ?
C14 C15 C16 P1 -177.9(4) . . . . ?
C14 C15 O15 C11 71.4(5) . . . . ?
C15 C14 O14 C21 -109.0(5) . . . . ?
C15 C16 P1 C6 -15.3(5) . . . . ?
C15 C16 P1 C60 -120.8(4) . . . . ?
C15 C16 P1 Ni1 126.8(3) . . . . ?
C16 C15 O15 C11 -164.0(4) . . . . ?
C21 C22 C23 C24 -55.4(6) . . . . ?
C21 C22 C23 O23 -173.9(4) . . . . ?
C21 C22 O22 C27 140.9(5) . . . . ?
C22 C21 O14 C14 -146.4(4) . . . . ?
C22 C21 O25 C25 -60.0(5) . . . . ?
C22 C23 C24 C25 53.6(5) . . . . ?
C22 C23 C24 O24 173.1(4) . . . . ?
C22 C23 O23 C28 -117.9(5) . . . . ?
C23 C22 O22 C27 -97.6(5) . . . . ?
C23 C24 C25 C26 -173.5(4) . . . . ?
C23 C24 C25 O25 -54.2(6) . . . . ?
C23 C24 O24 C31 132.8(4) . . . . ?
C24 C23 O23 C28 122.9(5) . . . . ?
C24 C25 C26 O26 50.2(6) . . . . ?
C24 C25 O25 C21 58.5(5) . . . . ?
C25 C24 O24 C31 -107.2(5) . . . . ?
C25 C26 O26 C29 -174.1(5) . . . . ?
C26 C25 O25 C21 -178.6(4) . . . . ?
C31 C32 C33 C34 -51.8(5) . . . . ?
C31 C32 C33 O33 -170.1(4) . . . . ?
C31 C32 O32 C37 73.7(6) . . . . ?
C32 C31 O24 C24 -141.7(5) . . . . ?
C32 C31 O35 C35 -63.1(5) . . . . ?
C32 C33 C34 C35 49.9(5) . . . . ?
C32 C33 C34 O34 170.0(4) . . . . ?
C32 C33 O33 C38 -105.7(5) . . . . ?
C33 C32 O32 C37 -163.2(4) . . . . ?
C33 C34 C35 C36 -171.3(4) . . . . ?
C33 C34 C35 O35 -53.0(5) . . . . ?
C33 C34 O34 C41 130.1(4) . . . . ?
C34 C33 O33 C38 133.4(5) . . . . ?
C34 C35 C36 O36 52.6(6) . . . . ?
C34 C35 O35 C31 61.6(5) . . . . ?
C35 C34 O34 C41 -108.9(5) . . . . ?
C35 C36 O36 C39 -172.2(5) . . . . ?
C36 C35 O35 C31 -175.2(4) . . . . ?
C41 C42 C43 C44 -51.8(6) . . . . ?
C41 C42 C43 O43 -171.7(4) . . . . ?
C41 C42 O42 C47 71.2(6) . . . . ?
C42 C41 O34 C34 -142.9(4) . . . . ?
C42 C41 O45 C45 -64.1(5) . . . . ?
C42 C43 C44 C45 45.3(6) . . . . ?
C42 C43 C44 O44 166.6(4) . . . . ?
C42 C43 O43 C48 -116.5(6) . . . . ?
C43 C42 O42 C47 -166.8(4) . . . . ?
C43 C44 C45 C46 -164.8(4) . . . . ?
C43 C44 C45 O45 -45.8(6) . . . . ?
C43 C44 O44 C51 143.2(5) . . . . ?
C44 C43 O43 C48 121.7(5) . . . . ?
C44 C45 C46 O46 52.1(6) . . . . ?
C44 C45 O45 C41 56.4(6) . . . . ?
C45 C44 O44 C51 -93.7(6) . . . . ?
C45 C46 O46 C49 175.0(5) . . . . ?
C46 C45 O45 C41 -179.8(4) . . . . ?
C51 C52 C53 C54 -56.6(6) . . . . ?
C51 C52 C53 O53 -176.7(4) . . . . ?
C51 C52 O52 C57 133.0(12) . . . . ?
C51 C52 O52 C57B 75.8(11) . . . . ?
C52 C51 O44 C44 -140.4(5) . . . . ?
C52 C51 O55 C55 -61.2(5) . . . . ?
C52 C53 C54 C55 54.5(6) . . . . ?
C52 C53 C54 O1 175.0(4) . . . . ?
C52 C53 O53 C58 -124.8(6) . . . . ?
C53 C52 O52 C57 -104.3(12) . . . . ?
C53 C52 O52 C57B -161.6(11) . . . . ?
C53 C54 C55 C56 -175.0(4) . . . . ?
C53 C54 C55 O55 -55.2(6) . . . . ?
C53 C54 O1 C1 136.3(5) . . . . ?
C54 C53 O53 C58 116.4(6) . . . . ?
C54 C55 C56 O56 49.3(6) . . . . ?
C54 C55 O55 C51 59.7(5) . . . . ?
C55 C54 O1 C1 -102.9(5) . . . . ?
C55 C56 O56 C59 -175.3(5) . . . . ?
C56 C55 O55 C51 -175.6(4) . . . . ?
C60 C61 C62 C63 2.2(11) . . . . ?
C60 C65 N1 C66 -128.1(8) . . . . ?
C60 C65 N1 C67 112.7(7) . . . . ?
C60 C65 N1 Ni1 -5.6(9) . . . . ?
C61 C60 C65 C64 0.7(11) . . . . ?
C61 C60 C65 N1 -176.7(6) . . . . ?
C61 C60 P1 C6 -59.4(6) . . . . ?
C61 C60 P1 C16 57.2(6) . . . . ?
C61 C60 P1 Ni1 179.5(5) . . . . ?
C61 C62 C63 C64 -1.1(14) . . . . ?
C62 C63 C64 C65 -0.3(14) . . . . ?
C63 C64 C65 C60 0.4(13) . . . . ?
C63 C64 C65 N1 177.7(8) . . . . ?
C64 C65 N1 C66 54.6(10) . . . . ?
C64 C65 N1 C67 -64.6(9) . . . . ?
C64 C65 N1 Ni1 177.0(6) . . . . ?
C65 C60 C61 C62 -2.1(10) . . . . ?
C65 C60 P1 C6 118.3(5) . . . . ?
C65 C60 P1 C16 -125.1(5) . . . . ?
C65 C60 P1 Ni1 -2.8(5) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C86 C87 C88 C89 -175.9(14) . . . . ?
C87 C88 C89 C90 -171.1(15) . . . . ?
O1 C1 C2 C3 -63.8(6) . . . . ?
O1 C1 C2 O2 57.4(6) . . . . ?
O1 C1 O5 C5 58.6(6) . . . . ?
O1 C54 C55 C56 66.5(6) . . . . ?
O1 C54 C55 O55 -173.7(4) . . . . ?
O2 C2 C3 C4 -176.3(4) . . . . ?
O2 C2 C3 O3 62.9(6) . . . . ?
O3 C3 C4 C5 174.0(4) . . . . ?
O3 C3 C4 O4 -61.0(5) . . . . ?
O4 C4 C5 C6 75.4(6) . . . . ?
O4 C4 C5 O5 -172.1(4) . . . . ?
O4 C11 C12 C13 -69.1(6) . . . . ?
O4 C11 C12 O12 52.6(5) . . . . ?
O4 C11 O15 C15 52.3(5) . . . . ?
O5 C1 C2 C3 59.0(6) . . . . ?
O5 C1 C2 O2 -179.9(4) . . . . ?
O5 C1 O1 C54 101.5(5) . . . . ?
O5 C5 C6 P1 128.5(4) . . . . ?
O12 C12 C13 C14 -168.6(4) . . . . ?
O12 C12 C13 O13 71.3(5) . . . . ?
O13 C13 C14 C15 165.0(4) . . . . ?
O13 C13 C14 O14 -73.7(5) . . . . ?
O14 C14 C15 C16 70.5(6) . . . . ?
O14 C14 C15 O15 -172.9(4) . . . . ?
O14 C21 C22 C23 -64.1(5) . . . . ?
O14 C21 C22 O22 57.3(5) . . . . ?
O14 C21 O25 C25 60.4(5) . . . . ?
O15 C11 C12 C13 52.7(6) . . . . ?
O15 C11 C12 O12 174.3(4) . . . . ?
O15 C11 O4 C4 77.7(5) . . . . ?
O15 C15 C16 P1 63.9(5) . . . . ?
O22 C22 C23 C24 -175.7(4) . . . . ?
O22 C22 C23 O23 65.9(5) . . . . ?
O23 C23 C24 C25 172.5(4) . . . . ?
O23 C23 C24 O24 -67.9(5) . . . . ?
O24 C24 C25 C26 68.4(6) . . . . ?
O24 C24 C25 O25 -172.3(4) . . . . ?
O24 C31 C32 C33 -66.1(5) . . . . ?
O24 C31 C32 O32 55.3(6) . . . . ?
O24 C31 O35 C35 58.3(5) . . . . ?
O25 C21 C22 C23 57.6(6) . . . . ?
O25 C21 C22 O22 179.0(4) . . . . ?
O25 C21 O14 C14 92.6(5) . . . . ?
O25 C25 C26 O26 -71.3(5) . . . . ?
O32 C32 C33 C34 -175.9(4) . . . . ?
O32 C32 C33 O33 65.8(5) . . . . ?
O33 C33 C34 C35 169.5(4) . . . . ?
O33 C33 C34 O34 -70.4(5) . . . . ?
O34 C34 C35 C36 70.4(5) . . . . ?
O34 C34 C35 O35 -171.2(4) . . . . ?
O34 C41 C42 C43 -63.2(5) . . . . ?
O34 C41 C42 O42 57.6(5) . . . . ?
O34 C41 O45 C45 56.8(6) . . . . ?
O35 C31 C32 C33 56.9(5) . . . . ?
O35 C31 C32 O32 178.3(4) . . . . ?
O35 C31 O24 C24 97.6(5) . . . . ?
O35 C35 C36 O36 -67.8(5) . . . . ?
O42 C42 C43 C44 -176.8(4) . . . . ?
O42 C42 C43 O43 63.4(5) . . . . ?
O43 C43 C44 C45 165.5(4) . . . . ?
O43 C43 C44 O44 -73.3(5) . . . . ?
O44 C44 C45 C46 76.9(6) . . . . ?
O44 C44 C45 O45 -164.1(4) . . . . ?
O44 C51 C52 C53 -62.3(6) . . . . ?
O44 C51 C52 O52 59.7(6) . . . . ?
O44 C51 O55 C55 58.8(6) . . . . ?
O45 C41 C42 C43 60.1(5) . . . . ?
O45 C41 C42 O42 -179.1(4) . . . . ?
O45 C41 O34 C34 96.3(5) . . . . ?
O45 C45 C46 O46 -70.1(5) . . . . ?
O52 C52 C53 C54 -178.7(5) . . . . ?
O52 C52 C53 O53 61.1(6) . . . . ?
O53 C53 C54 C55 174.1(4) . . . . ?
O53 C53 C54 O1 -65.4(6) . . . . ?
O55 C51 C52 C53 59.7(6) . . . . ?
O55 C51 C52 O52 -178.2(4) . . . . ?
O55 C51 O44 C44 99.4(5) . . . . ?
O55 C55 C56 O56 -72.3(5) . . . . ?
P1 C60 C61 C62 175.6(6) . . . . ?
P1 C60 C65 C64 -177.1(6) . . . . ?
P1 C60 C65 N1 5.5(9) . . . . ?
