#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:20 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305371 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720674.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_7720674
loop_
_publ_author_name
'Herniman, Julie M.'
'P Keeling, George'
'King, Rhys P.'
'Light, Mark E.'
'Kandathil Sintho, Navya'
'Snowsill, Kate'
'Reid, Gillian'
_publ_section_title
;
 Transition metal complexes with phosphine oxide appended aza-macrocycles
 - effects of ring size and denticity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5266
_journal_page_last               5275
_journal_paper_doi               10.1039/d6dt00255b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C45 H48 N3 Ni O3 P3, 2(C24 H20 B), C4 H10 O'
_chemical_formula_sum            'C97 H98 B2 N3 Ni O4 P3'
_chemical_formula_weight         1543.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                117.583(2)
_cell_angle_beta                 97.1660(10)
_cell_angle_gamma                105.699(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0832(3)
_cell_length_b                   18.3082(3)
_cell_length_c                   18.3795(3)
_cell_measurement_reflns_used    52751
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.4240
_cell_measurement_theta_min      2.1990
_cell_volume                     4415.17(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  58.00   0.50   21.77    --   13.07-127.00-142.00   92
  2  ω      2.00  56.00   0.50   21.77    --   13.07  57.00-180.00  108
  3  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00 120.00   86
  4  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00  60.00   86
  5  ω     -3.00  30.00   0.50   21.77    --   13.07  70.00 125.60   66
  6  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00-180.00   86
  7  ω     -6.00  20.00   0.50   21.77    --   13.07  75.00-105.55   52
  8  ω     -5.00  22.00   0.50   21.77    --   13.07  74.00 143.62   54
  9  ω      2.00  56.00   0.50   21.77    --   13.07  57.00   0.00  108
 10  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00 -90.00   86
 11  ω     -6.00  20.00   0.50   21.77    --   13.07  75.00 -67.33   52
 12  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00 -30.00   86
 13  ω      2.00  56.00   0.50   21.77    --   13.07  57.00  90.00  108
 14  ω     -6.00  43.00   0.50   21.77    --   13.07 -99.00 -90.00   98
 15  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00   0.00   86
 16  ω    -34.00  18.00   0.50   21.77    --  -14.48  77.00   0.00  104
 17  ω    -34.00  18.00   0.50   21.77    --  -14.48  77.00-120.00  104
 18  ω     16.00  64.00   0.50   21.77    --  -14.48  19.00 120.00   96
 19  ω    -34.00  18.00   0.50   21.77    --  -14.48  77.00  30.00  104
 20  ω    -62.00  -3.00   0.50   21.77    --  -14.48 -57.00   0.00  118
 21  ω    -24.00  33.00   0.50   21.77    --   13.07 -77.00 150.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138990000
_diffrn_orient_matrix_UB_12      0.0324514000
_diffrn_orient_matrix_UB_13      -0.0114612000
_diffrn_orient_matrix_UB_21      -0.0154514000
_diffrn_orient_matrix_UB_22      -0.0340203000
_diffrn_orient_matrix_UB_23      -0.0439878000
_diffrn_orient_matrix_UB_31      -0.0431722000
_diffrn_orient_matrix_UB_32      0.0030992000
_diffrn_orient_matrix_UB_33      -0.0027567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            132615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.867
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         29193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1053P)²+3.9658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22144
_reflns_number_total             29193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00255b2.cif
_cod_data_source_block           2024rk_ksexp2_auto
_cod_depositor_comments
'Adding full bibliography for 7720665--7720675.cif.'
_cod_original_cell_volume        4415.16(16)
_cod_database_code               7720674
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ni B C P O N C H'
_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   0.990
_shelx_estimated_absorpt_t_min   0.953
_diffrn_oxdiff_ac3_digest_hkl    017193f375d58a428667334de7e5644de1785e
_diffrn_oxdiff_digest_hkl
;
437b37f70691b505ac435da90b9b2040399e87
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: O5(0.5) C98(0.5) H98A(0.5) H98B(0.5) H98C(0.5) C99(0.5) H99A(0.5)
 H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5) C101(0.5) H10C(0.5) H10D(0.5)
 H10E(0.5) O4(0.5) C94(0.5) H94A(0.5) H94B(0.5) C96(0.5) H96A(0.5) H96B(0.5)
 C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C16(H16A,H16B), C13(H13A,H13B), C44(H44A,
 H44B), C30(H30A,H30B), C14(H14A,H14B), C29(H29A,H29B), C15(H15A,H15B),
 C99(H99A,H99B), C100(H10A,H10B), C94(H94A,H94B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C57(H57), C65(H65), C68(H68), C69(H69), C50(H50), C59(H59),
 C63(H63), C49(H49), C47(H47), C53(H53), C8(H8), C89(H89), C36(H36), C42(H42),
 C48(H48), C67(H67), C66(H66), C90(H90), C6(H6), C40(H40), C54(H54), C9(H9),
 C56(H56), C38(H38), C83(H83), C55(H55), C2(H2), C39(H39), C84(H84), C41(H41),
 C60(H60), C12(H12), C62(H62), C24(H24), C32(H32), C35(H35), C33(H33), C34(H34),
  C18(H18), C91(H91), C10(H10), C61(H61), C3(H3), C71(H71), C25(H25), C81(H81),
 C5(H5), C75(H75), C77(H77), C22(H22), C11(H11), C28(H28), C26(H26), C92(H92),
 C72(H72), C93(H93), C4(H4), C80(H80), C74(H74), C79(H79), C85(H85), C27(H27),
 C87(H87), C73(H73), C78(H78), C21(H21), C86(H86), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C98(H98A,H98B,H98C), C101(H10C,H10D,H10E), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.077
_oxdiff_exptl_absorpt_empirical_full_min 0.469
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.70178(2) 0.76611(2) 0.70103(2) 0.01776(6) Uani 1 1 d . . . . .
P3 P 0.55178(3) 0.80574(3) 0.63043(3) 0.02093(10) Uani 1 1 d . . . . .
P1 P 0.79777(3) 0.68887(3) 0.57058(3) 0.01999(10) Uani 1 1 d . . . . .
P2 P 0.65194(3) 0.66191(3) 0.78928(3) 0.02249(10) Uani 1 1 d . . . . .
O1 O 0.70957(9) 0.70107(9) 0.57770(9) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.56754(9) 0.74831(10) 0.66427(10) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.67153(10) 0.65134(10) 0.70757(9) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.84242(11) 0.80388(11) 0.74151(11) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.71488(12) 0.83385(11) 0.83292(11) 0.0231(3) Uani 1 1 d . . . . .
N3 N 0.73165(11) 0.89016(11) 0.71327(11) 0.0215(3) Uani 1 1 d . . . . .
C37 C 0.48702(14) 0.86878(14) 0.68301(14) 0.0251(4) Uani 1 1 d . . . . .
C64 C 0.89793(13) 0.24899(14) 0.20610(13) 0.0230(4) Uani 1 1 d . . . . .
C58 C 0.73702(13) 0.18677(14) 0.09350(13) 0.0237(4) Uani 1 1 d . . . . .
C51 C 0.92951(12) 0.09691(13) 0.01786(12) 0.0209(3) Uani 1 1 d . . . . .
H51 H 0.930123 0.062653 0.043894 0.025 Uiso 1 1 calc R U . . .
C46 C 0.87726(13) 0.14970(13) 0.03837(12) 0.0213(3) Uani 1 1 d . . . . .
C52 C 0.79778(14) 0.07258(14) 0.11758(13) 0.0232(4) Uani 1 1 d . . . . .
C57 C 0.71118(15) 0.00506(14) 0.07747(14) 0.0272(4) Uani 1 1 d . . . . .
H57 H 0.664262 0.012839 0.048446 0.033 Uiso 1 1 calc R U . . .
C31 C 0.49325(13) 0.74327(13) 0.51780(13) 0.0227(4) Uani 1 1 d . . . . .
C65 C 0.96599(15) 0.31971(14) 0.21209(14) 0.0271(4) Uani 1 1 d . . . . .
H65 H 0.975512 0.315966 0.160689 0.033 Uiso 1 1 calc R U . . .
C68 C 0.94464(15) 0.33400(16) 0.36399(14) 0.0297(4) Uani 1 1 d . . . . .
H68 H 0.936672 0.337905 0.415852 0.036 Uiso 1 1 calc R U . . .
C69 C 0.89024(14) 0.25862(15) 0.28521(14) 0.0260(4) Uani 1 1 d . . . . .
H69 H 0.846195 0.211852 0.284970 0.031 Uiso 1 1 calc R U . . .
C1 C 0.85423(13) 0.74191(14) 0.52030(14) 0.0237(4) Uani 1 1 d . . . . .
C50 C 0.98084(13) 0.09228(14) -0.03917(13) 0.0245(4) Uani 1 1 d . . . . .
H50 H 1.016403 0.056647 -0.049900 0.029 Uiso 1 1 calc R U . . .
C7 C 0.78228(13) 0.57423(13) 0.50819(13) 0.0227(4) Uani 1 1 d . . . . .
C59 C 0.71720(16) 0.25528(16) 0.15604(16) 0.0328(5) Uani 1 1 d . . . . .
H59 H 0.758069 0.291559 0.212382 0.039 Uiso 1 1 calc R U . . .
C63 C 0.67382(15) 0.13740(16) 0.01191(15) 0.0297(4) Uani 1 1 d . . . . .
H63 H 0.684466 0.090639 -0.032932 0.036 Uiso 1 1 calc R U . . .
C49 C 0.97986(14) 0.13944(15) -0.07989(14) 0.0291(4) Uani 1 1 d . . . . .
H49 H 1.013779 0.135921 -0.119367 0.035 Uiso 1 1 calc R U . . .
C43 C 0.66250(13) 0.88153(13) 0.64521(13) 0.0216(4) Uani 1 1 d . . . . .
H43A H 0.678524 0.858209 0.590707 0.026 Uiso 1 1 calc R U . . .
H43B H 0.660312 0.940540 0.661716 0.026 Uiso 1 1 calc R U . . .
C47 C 0.87874(15) 0.19705(15) -0.00376(14) 0.0275(4) Uani 1 1 d . . . . .
H47 H 0.844618 0.234066 0.007734 0.033 Uiso 1 1 calc R U . . .
C53 C 0.86276(16) 0.05539(16) 0.15879(15) 0.0294(4) Uani 1 1 d . . . . .
H53 H 0.922046 0.099480 0.187338 0.035 Uiso 1 1 calc R U . . .
C8 C 0.82812(14) 0.54424(15) 0.44748(14) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.871412 0.585434 0.440275 0.033 Uiso 1 1 calc R U . . .
C89 C 0.22033(15) 0.82024(16) 0.49497(15) 0.0294(4) Uani 1 1 d . . . . .
H89 H 0.257660 0.877908 0.541794 0.035 Uiso 1 1 calc R U . . .
C36 C 0.41402(14) 0.74919(16) 0.48536(15) 0.0294(4) Uani 1 1 d . . . . .
H36 H 0.389975 0.788294 0.523262 0.035 Uiso 1 1 calc R U . . .
C42 C 0.43311(15) 0.84096(16) 0.72572(15) 0.0290(4) Uani 1 1 d . . . . .
H42 H 0.436860 0.794254 0.733918 0.035 Uiso 1 1 calc R U . . .
C48 C 0.92854(16) 0.19193(16) -0.06211(15) 0.0308(4) Uani 1 1 d . . . . .
H48 H 0.927086 0.224683 -0.089666 0.037 Uiso 1 1 calc R U . . .
C45 C 0.88635(13) 0.89051(14) 0.74731(14) 0.0252(4) Uani 1 1 d . . . . .
H45A H 0.938466 0.888613 0.723943 0.030 Uiso 1 1 calc R U . . .
H45B H 0.909701 0.938723 0.808470 0.030 Uiso 1 1 calc R U . . .
C67 C 1.01029(15) 0.40327(15) 0.36693(15) 0.0312(5) Uani 1 1 d . . . . .
H67 H 1.047397 0.454855 0.420364 0.037 Uiso 1 1 calc R U . . .
C16 C 0.65192(15) 0.77396(13) 0.85133(13) 0.0249(4) Uani 1 1 d . . . . .
H16A H 0.590267 0.773040 0.835944 0.030 Uiso 1 1 calc R U . . .
H16B H 0.670591 0.795628 0.913400 0.030 Uiso 1 1 calc R U . . .
C66 C 1.02055(15) 0.39569(15) 0.29076(16) 0.0311(5) Uani 1 1 d . . . . .
H66 H 1.065169 0.442577 0.291663 0.037 Uiso 1 1 calc R U . . .
C90 C 0.19992(16) 0.74976(18) 0.50902(17) 0.0337(5) Uani 1 1 d . . . . .
H90 H 0.223580 0.760296 0.564478 0.040 Uiso 1 1 calc R U . . .
C6 C 0.94729(15) 0.76488(17) 0.53243(17) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.983205 0.759573 0.573504 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54184(14) 0.58975(14) 0.77258(13) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.73203(15) 0.64392(15) 0.84941(15) 0.0287(4) Uani 1 1 d . . . . .
C40 C 0.36735(18) 0.94946(18) 0.74282(17) 0.0374(5) Uani 1 1 d . . . . .
H40 H 0.325041 0.975890 0.762136 0.045 Uiso 1 1 calc R U . . .
C13 C 0.86691(13) 0.73199(14) 0.67883(13) 0.0236(4) Uani 1 1 d . . . . .
H13A H 0.856443 0.683709 0.691350 0.028 Uiso 1 1 calc R U . . .
H13B H 0.931688 0.755478 0.683353 0.028 Uiso 1 1 calc R U . . .
C54 C 0.84547(19) -0.02227(17) 0.16026(17) 0.0356(5) Uani 1 1 d . . . . .
H54 H 0.892239 -0.030737 0.188682 0.043 Uiso 1 1 calc R U . . .
C9 C 0.81017(16) 0.45375(16) 0.39750(16) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.841254 0.433185 0.356085 0.039 Uiso 1 1 calc R U . . .
C56 C 0.69237(18) -0.07315(16) 0.07921(15) 0.0347(5) Uani 1 1 d . . . . .
H56 H 0.632896 -0.116972 0.052121 0.042 Uiso 1 1 calc R U . . .
C38 C 0.48300(17) 0.93864(16) 0.67185(17) 0.0328(5) Uani 1 1 d . . . . .
H38 H 0.521574 0.958609 0.644279 0.039 Uiso 1 1 calc R U . . .
C83 C 0.24670(15) 0.87229(16) 0.25083(16) 0.0304(4) Uani 1 1 d . . . . .
H83 H 0.197050 0.887775 0.238904 0.036 Uiso 1 1 calc R U . . .
C44 C 0.82242(13) 0.91192(13) 0.69885(13) 0.0234(4) Uani 1 1 d . . . . .
H44A H 0.848182 0.975819 0.718466 0.028 Uiso 1 1 calc R U . . .
H44B H 0.815774 0.877340 0.636702 0.028 Uiso 1 1 calc R U . . .
C30 C 0.73436(14) 0.95578(13) 0.80274(13) 0.0239(4) Uani 1 1 d . . . . .
H30A H 0.704076 0.995202 0.799874 0.029 Uiso 1 1 calc R U . . .
H30B H 0.798083 0.993185 0.837634 0.029 Uiso 1 1 calc R U . . .
C88 C 0.18856(14) 0.81018(16) 0.41542(15) 0.0282(4) Uani 1 1 d . . . . .
C55 C 0.7589(2) -0.08778(17) 0.11971(17) 0.0382(6) Uani 1 1 d . . . . .
H55 H 0.745877 -0.141495 0.119881 0.046 Uiso 1 1 calc R U . . .
C2 C 0.80258(15) 0.75218(16) 0.46223(15) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.739477 0.737034 0.454502 0.036 Uiso 1 1 calc R U . . .
C39 C 0.42212(17) 0.97861(17) 0.70142(17) 0.0361(5) Uani 1 1 d . . . . .
H39 H 0.418118 1.025317 0.693337 0.043 Uiso 1 1 calc R U . . .
C84 C 0.29520(17) 0.84999(17) 0.19119(17) 0.0351(5) Uani 1 1 d . . . . .
H84 H 0.278150 0.850570 0.140132 0.042 Uiso 1 1 calc R U . . .
C41 C 0.37344(17) 0.88224(18) 0.75644(17) 0.0359(5) Uani 1 1 d . . . . .
H41 H 0.337019 0.864460 0.786641 0.043 Uiso 1 1 calc R U . . .
C60 C 0.63975(18) 0.27225(19) 0.13873(19) 0.0436(6) Uani 1 1 d . . . . .
H60 H 0.628520 0.318877 0.183134 0.052 Uiso 1 1 calc R U . . .
C14 C 0.86196(14) 0.81210(15) 0.82634(13) 0.0259(4) Uani 1 1 d . . . . .
H14A H 0.927721 0.842994 0.855553 0.031 Uiso 1 1 calc R U . . .
H14B H 0.843337 0.752208 0.818642 0.031 Uiso 1 1 calc R U . . .
C12 C 0.71918(18) 0.51379(16) 0.51909(17) 0.0346(5) Uani 1 1 d . . . . .
H12 H 0.688084 0.534065 0.560564 0.042 Uiso 1 1 calc R U . . .
C29 C 0.68847(15) 0.91036(14) 0.84662(14) 0.0260(4) Uani 1 1 d . . . . .
H29A H 0.705581 0.953861 0.908945 0.031 Uiso 1 1 calc R U . . .
H29B H 0.622104 0.888984 0.823407 0.031 Uiso 1 1 calc R U . . .
C62 C 0.59640(16) 0.15320(18) -0.00689(17) 0.0373(5) Uani 1 1 d . . . . .
H62 H 0.555511 0.117510 -0.063226 0.045 Uiso 1 1 calc R U . . .
C24 C 0.47196(15) 0.56800(16) 0.70431(17) 0.0330(5) Uani 1 1 d . . . . .
H24 H 0.483546 0.590415 0.667672 0.040 Uiso 1 1 calc R U . . .
C32 C 0.52832(15) 0.68546(15) 0.46113(15) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.581470 0.679703 0.482766 0.038 Uiso 1 1 calc R U . . .
C35 C 0.37006(16) 0.69837(17) 0.39811(16) 0.0340(5) Uani 1 1 d . . . . .
H35 H 0.315007 0.701278 0.376457 0.041 Uiso 1 1 calc R U . . .
C76 C 0.11409(15) 0.89799(18) 0.35847(17) 0.0333(5) Uani 1 1 d . . . . .
C70 C 0.26906(15) 0.98757(17) 0.48779(17) 0.0320(5) Uani 1 1 d . . . . .
C15 C 0.81126(14) 0.86423(14) 0.88170(13) 0.0271(4) Uani 1 1 d . . . . .
H15A H 0.813121 0.857049 0.931988 0.033 Uiso 1 1 calc R U . . .
H15B H 0.842006 0.928149 0.903195 0.033 Uiso 1 1 calc R U . . .
C33 C 0.48519(18) 0.63663(17) 0.37334(17) 0.0385(6) Uani 1 1 d . . . . .
H33 H 0.509834 0.598848 0.334769 0.046 Uiso 1 1 calc R U . . .
C34 C 0.40645(17) 0.64316(16) 0.34228(16) 0.0359(5) Uani 1 1 d . . . . .
H34 H 0.377007 0.609627 0.282289 0.043 Uiso 1 1 calc R U . . .
C18 C 0.76691(18) 0.58000(19) 0.80293(19) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.750083 0.550218 0.742042 0.046 Uiso 1 1 calc R U . . .
C82 C 0.26767(15) 0.87291(17) 0.32694(16) 0.0314(5) Uani 1 1 d . . . . .
C91 C 0.14609(18) 0.66541(18) 0.44368(19) 0.0388(5) Uani 1 1 d . . . . .
H91 H 0.131021 0.617377 0.453295 0.047 Uiso 1 1 calc R U . . .
C10 C 0.74759(19) 0.39401(17) 0.40791(17) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.735353 0.332303 0.373370 0.046 Uiso 1 1 calc R U . . .
C61 C 0.57920(18) 0.2212(2) 0.0569(2) 0.0440(6) Uani 1 1 d . . . . .
H61 H 0.526637 0.232806 0.044819 0.053 Uiso 1 1 calc R U . . .
C3 C 0.84299(19) 0.7846(2) 0.41526(19) 0.0402(6) Uani 1 1 d . . . . .
H3 H 0.808088 0.792769 0.375992 0.048 Uiso 1 1 calc R U . . .
B1 B 0.82641(14) 0.16401(15) 0.11376(14) 0.0209(4) Uani 1 1 d . . . . .
C71 C 0.23644(17) 1.01692(17) 0.55972(18) 0.0368(5) Uani 1 1 d . . . . .
H71 H 0.179464 0.980142 0.555774 0.044 Uiso 1 1 calc R U . . .
C25 C 0.38542(16) 0.51344(18) 0.6902(2) 0.0419(6) Uani 1 1 d . . . . .
H25 H 0.337600 0.498325 0.643608 0.050 Uiso 1 1 calc R U . . .
C81 C 0.05242(17) 0.8277(2) 0.2793(2) 0.0433(6) Uani 1 1 d . . . . .
H81 H 0.068458 0.778615 0.246243 0.052 Uiso 1 1 calc R U . . .
C5 C 0.98661(18) 0.7955(2) 0.4838(2) 0.0444(7) Uani 1 1 d . . . . .
H5 H 1.049510 0.809885 0.490524 0.053 Uiso 1 1 calc R U . . .
C75 C 0.35474(17) 1.04576(19) 0.49986(18) 0.0384(5) Uani 1 1 d . . . . .
H75 H 0.381484 1.028867 0.454349 0.046 Uiso 1 1 calc R U . . .
C77 C 0.08727(18) 0.9701(2) 0.4005(2) 0.0415(6) Uani 1 1 d . . . . .
H77 H 0.127263 1.021003 0.453066 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7569(2) 0.68686(19) 0.93863(18) 0.0441(6) Uani 1 1 d . . . . .
H22 H 0.733119 0.729830 0.970683 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7021(2) 0.42353(18) 0.4688(2) 0.0436(6) Uani 1 1 d . . . . .
H11 H 0.659263 0.381997 0.476029 0.052 Uiso 1 1 calc R U . . .
C28 C 0.52470(18) 0.55700(18) 0.82652(16) 0.0385(6) Uani 1 1 d . . . . .
H28 H 0.572380 0.571607 0.872956 0.046 Uiso 1 1 calc R U . . .
C26 C 0.36821(18) 0.48082(19) 0.7436(2) 0.0468(7) Uani 1 1 d . . . . .
H26 H 0.308741 0.443201 0.733259 0.056 Uiso 1 1 calc R U . . .
C92 C 0.1142(2) 0.65207(19) 0.3632(2) 0.0458(6) Uani 1 1 d . . . . .
H92 H 0.076711 0.594175 0.316815 0.055 Uiso 1 1 calc R U . . .
C72 C 0.28371(19) 1.09723(19) 0.6363(2) 0.0425(6) Uani 1 1 d . . . . .
H72 H 0.259473 1.113770 0.683527 0.051 Uiso 1 1 calc R U . . .
C93 C 0.1366(2) 0.72254(19) 0.34973(18) 0.0433(6) Uani 1 1 d . . . . .
H93 H 0.115666 0.710820 0.293307 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9351(2) 0.8050(2) 0.4263(2) 0.0456(7) Uani 1 1 d . . . . .
H4 H 0.962716 0.825901 0.393322 0.055 Uiso 1 1 calc R U . . .
C80 C -0.03194(19) 0.8268(3) 0.2469(2) 0.0524(8) Uani 1 1 d . . . . .
H80 H -0.072363 0.777047 0.193840 0.063 Uiso 1 1 calc R U . . .
C74 C 0.40121(19) 1.1265(2) 0.5754(2) 0.0458(7) Uani 1 1 d . . . . .
H74 H 0.458182 1.163886 0.580115 0.055 Uiso 1 1 calc R U . . .
C79 C -0.05586(19) 0.8981(3) 0.2922(2) 0.0526(9) Uani 1 1 d . . . . .
H79 H -0.113216 0.897491 0.271194 0.063 Uiso 1 1 calc R U . . .
C85 C 0.36759(18) 0.8272(2) 0.20597(19) 0.0412(6) Uani 1 1 d . . . . .
H85 H 0.400226 0.811143 0.165146 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4372(2) 0.5028(2) 0.8118(2) 0.0510(8) Uani 1 1 d . . . . .
H27 H 0.424977 0.480828 0.848678 0.061 Uiso 1 1 calc R U . . .
C87 C 0.34376(18) 0.8514(2) 0.3404(2) 0.0454(7) Uani 1 1 d . . . . .
H87 H 0.363120 0.853001 0.392295 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3665(2) 1.15333(19) 0.6436(2) 0.0451(6) Uani 1 1 d . . . . .
H73 H 0.398483 1.209241 0.694996 0.054 Uiso 1 1 calc R U . . .
C78 C 0.0034(2) 0.9695(2) 0.3675(3) 0.0509(8) Uani 1 1 d . . . . .
H78 H -0.012192 1.019567 0.398107 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8167(2) 0.6666(2) 0.9806(2) 0.0597(9) Uani 1 1 d . . . . .
H21 H 0.834496 0.696709 1.041475 0.072 Uiso 1 1 calc R U . . .
C86 C 0.3917(2) 0.8279(3) 0.2804(2) 0.0513(8) Uani 1 1 d . . . . .
H86 H 0.441617 0.812349 0.291332 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8504(2) 0.6036(3) 0.9351(3) 0.0649(10) Uani 1 1 d . . . . .
H20 H 0.890318 0.589665 0.964605 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8263(2) 0.5602(3) 0.8462(3) 0.0552(8) Uani 1 1 d . . . . .
H19 H 0.850238 0.517102 0.814833 0.066 Uiso 1 1 calc R U . . .
B2 B 0.21014(16) 0.89365(19) 0.39759(18) 0.0292(5) Uani 1 1 d . . . . .
O5 O 0.8669(4) 0.4766(3) 1.0459(4) 0.0616(13) Uani 0.5 1 d . . P . .
C98 C 0.8529(8) 0.3848(5) 0.8935(7) 0.089(3) Uani 0.5 1 d . . P . .
H98A H 0.830616 0.322022 0.847976 0.133 Uiso 0.5 1 calc R U P . .
H98B H 0.913132 0.415606 0.893660 0.133 Uiso 0.5 1 calc R U P . .
H98C H 0.811564 0.411988 0.883213 0.133 Uiso 0.5 1 calc R U P . .
C99 C 0.8580(8) 0.3922(5) 0.9821(6) 0.080(3) Uani 0.5 1 d . . P . .
H99A H 0.802613 0.347557 0.976711 0.096 Uiso 0.5 1 calc R U P . .
H99B H 0.910272 0.378772 0.999020 0.096 Uiso 0.5 1 calc R U P . .
C100 C 0.8675(9) 0.4843(7) 1.1260(7) 0.096(3) Uani 0.5 1 d . . P . .
H10A H 0.918400 0.470582 1.145241 0.116 Uiso 0.5 1 calc R U P . .
H10B H 0.810724 0.440396 1.119426 0.116 Uiso 0.5 1 calc R U P . .
C101 C 0.8766(7) 0.5756(8) 1.1926(8) 0.112(4) Uani 0.5 1 d . . P . .
H10C H 0.825506 0.588779 1.174393 0.168 Uiso 0.5 1 calc R U P . .
H10D H 0.933141 0.619128 1.199770 0.168 Uiso 0.5 1 calc R U P . .
H10E H 0.877187 0.578546 1.247314 0.168 Uiso 0.5 1 calc R U P . .
O4 O 0.4649(4) 0.3702(4) 0.8988(4) 0.0637(13) Uani 0.5 1 d . . P . .
C94 C 0.3913(6) 0.3025(5) 0.8875(6) 0.071(2) Uani 0.5 1 d . . P . .
H94A H 0.387712 0.309997 0.943739 0.085 Uiso 0.5 1 calc R U P . .
H94B H 0.396883 0.244652 0.852169 0.085 Uiso 0.5 1 calc R U P . .
C96 C 0.5489(6) 0.3731(6) 0.9382(5) 0.067(2) Uani 0.5 1 d . . P . .
H96A H 0.556067 0.316195 0.902585 0.080 Uiso 0.5 1 calc R U P . .
H96B H 0.549383 0.381126 0.995321 0.080 Uiso 0.5 1 calc R U P . .
C95 C 0.3048(6) 0.3050(6) 0.8415(7) 0.079(3) Uani 0.5 1 d . . P . .
H95A H 0.310074 0.299968 0.786993 0.119 Uiso 0.5 1 calc R U P . .
H95B H 0.298186 0.361222 0.878238 0.119 Uiso 0.5 1 calc R U P . .
H95C H 0.251816 0.255382 0.830498 0.119 Uiso 0.5 1 calc R U P . .
C97 C 0.6254(6) 0.4473(7) 0.9478(7) 0.082(3) Uani 0.5 1 d . . P . .
H97A H 0.624928 0.439325 0.891228 0.122 Uiso 0.5 1 calc R U P . .
H97B H 0.682469 0.447703 0.974221 0.122 Uiso 0.5 1 calc R U P . .
H97C H 0.619185 0.503802 0.984403 0.122 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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 Ni1 O3 94.73(5) . . ?
O1 Ni1 O2 92.61(6) . . ?
O1 Ni1 N1 86.77(6) . . ?
O1 Ni1 N2 170.89(6) . . ?
O1 Ni1 N3 95.84(6) . . ?
O3 Ni1 O2 93.51(6) . . ?
O3 Ni1 N1 171.18(6) . . ?
O3 Ni1 N2 94.35(6) . . ?
O3 Ni1 N3 86.21(6) . . ?
O2 Ni1 N1 95.11(6) . . ?
O2 Ni1 N2 86.08(6) . . ?
N1 Ni1 N2 84.37(7) . . ?
N3 Ni1 O2 171.54(6) . . ?
N3 Ni1 N1 84.99(7) . . ?
N3 Ni1 N2 85.51(7) . . ?
O3 P3 C37 113.19(9) . . ?
O3 P3 C31 112.94(9) . . ?
O3 P3 C43 107.73(9) . . ?
C37 P3 C43 109.55(10) . . ?
C31 P3 C37 106.34(10) . . ?
C31 P3 C43 106.88(9) . . ?
O1 P1 C1 112.19(9) . . ?
O1 P1 C7 111.99(9) . . ?
O1 P1 C13 107.43(9) . . ?
C1 P1 C7 106.48(10) . . ?
C1 P1 C13 111.65(10) . . ?
C7 P1 C13 107.04(10) . . ?
O2 P2 C16 106.89(9) . . ?
O2 P2 C23 113.77(9) . . ?
O2 P2 C17 112.37(10) . . ?
C23 P2 C16 104.81(10) . . ?
C23 P2 C17 107.45(11) . . ?
C17 P2 C16 111.33(11) . . ?
P1 O1 Ni1 114.86(8) . . ?
P3 O3 Ni1 113.93(8) . . ?
P2 O2 Ni1 114.77(8) . . ?
C45 N1 Ni1 108.45(12) . . ?
C13 N1 Ni1 108.06(12) . . ?
C13 N1 C45 112.25(16) . . ?
C14 N1 Ni1 105.01(12) . . ?
C14 N1 C45 112.02(16) . . ?
C14 N1 C13 110.68(16) . . ?
C16 N2 Ni1 108.54(12) . . ?
C16 N2 C29 111.47(16) . . ?
C16 N2 C15 112.61(17) . . ?
C29 N2 Ni1 103.39(12) . . ?
C29 N2 C15 111.66(16) . . ?
C15 N2 Ni1 108.68(13) . . ?
C43 N3 Ni1 108.22(12) . . ?
C43 N3 C44 110.30(15) . . ?
C43 N3 C30 113.19(16) . . ?
C44 N3 Ni1 105.03(12) . . ?
C44 N3 C30 111.50(15) . . ?
C30 N3 Ni1 108.20(12) . . ?
C42 C37 P3 119.21(17) . . ?
C42 C37 C38 120.71(19) . . ?
C38 C37 P3 119.64(16) . . ?
C65 C64 C69 115.04(19) . . ?
C65 C64 B1 122.85(18) . . ?
C69 C64 B1 121.94(18) . . ?
C59 C58 B1 123.11(18) . . ?
C63 C58 C59 114.89(19) . . ?
C63 C58 B1 121.98(18) . . ?
C46 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C50 C51 C46 123.09(19) . . ?
C51 C46 C47 114.98(18) . . ?
C51 C46 B1 122.86(18) . . ?
C47 C46 B1 121.85(18) . . ?
C57 C52 B1 124.46(19) . . ?
C53 C52 C57 115.2(2) . . ?
C53 C52 B1 120.24(18) . . ?
C52 C57 H57 119.1 . . ?
C56 C57 C52 121.7(2) . . ?
C56 C57 H57 119.1 . . ?
C36 C31 P3 122.25(16) . . ?
C36 C31 C32 119.3(2) . . ?
C32 C31 P3 118.39(16) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 C64 122.6(2) . . ?
C66 C65 H65 118.7 . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.3(2) . . ?
C64 C69 H69 118.6 . . ?
C68 C69 C64 122.7(2) . . ?
C68 C69 H69 118.6 . . ?
C6 C1 P1 121.17(17) . . ?
C2 C1 P1 118.35(16) . . ?
C2 C1 C6 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.10(19) . . ?
C49 C50 H50 119.9 . . ?
C8 C7 P1 122.05(16) . . ?
C12 C7 P1 117.81(16) . . ?
C12 C7 C8 120.1(2) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.6(2) . . ?
C60 C59 H59 118.7 . . ?
C58 C63 H63 118.2 . . ?
C62 C63 C58 123.5(2) . . ?
C62 C63 H63 118.2 . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C48 118.8(2) . . ?
C48 C49 H49 120.6 . . ?
P3 C43 H43A 109.8 . . ?
P3 C43 H43B 109.8 . . ?
N3 C43 P3 109.46(13) . . ?
N3 C43 H43A 109.8 . . ?
N3 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.6(2) . . ?
C48 C47 H47 118.7 . . ?
C52 C53 H53 118.1 . . ?
C54 C53 C52 123.8(2) . . ?
C54 C53 H53 118.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C90 C89 H89 118.4 . . ?
C90 C89 C88 123.1(2) . . ?
C88 C89 H89 118.4 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C42 H42 120.3 . . ?
C37 C42 C41 119.3(2) . . ?
C41 C42 H42 120.3 . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N1 C45 H45A 109.0 . . ?
N1 C45 H45B 109.0 . . ?
N1 C45 C44 113.07(16) . . ?
H45A C45 H45B 107.8 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C68 C67 H67 120.7 . . ?
C66 C67 C68 118.6(2) . . ?
C66 C67 H67 120.7 . . ?
P2 C16 H16A 109.8 . . ?
P2 C16 H16B 109.8 . . ?
N2 C16 P2 109.51(14) . . ?
N2 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.7(2) . . ?
C67 C66 H66 119.6 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.7(2) . . ?
C91 C90 H90 119.7 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C24 C23 P2 117.87(18) . . ?
C24 C23 C28 120.2(2) . . ?
C28 C23 P2 121.93(18) . . ?
C18 C17 P2 117.32(18) . . ?
C22 C17 P2 123.1(2) . . ?
C22 C17 C18 119.5(2) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
P1 C13 H13A 109.9 . . ?
P1 C13 H13B 109.9 . . ?
N1 C13 P1 109.06(13) . . ?
N1 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 C57 121.1(2) . . ?
C55 C56 H56 119.5 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C84 C83 H83 118.5 . . ?
C82 C83 H83 118.5 . . ?
C82 C83 C84 123.1(2) . . ?
N3 C44 C45 110.89(16) . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
N3 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
N3 C30 C29 112.42(16) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C89 C88 C93 114.4(2) . . ?
C89 C88 B2 124.0(2) . . ?
C93 C88 B2 121.6(2) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.8(2) . . ?
C56 C55 H55 120.6 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.3(2) . . ?
C85 C84 H84 119.8 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C40 C41 H41 120.1 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
N1 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
N1 C14 C15 110.29(17) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
N2 C29 C30 111.24(17) . . ?
N2 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.7(2) . . ?
C61 C62 H62 120.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C81 C76 C77 114.7(2) . . ?
C81 C76 B2 121.4(2) . . ?
C77 C76 B2 123.9(2) . . ?
C71 C70 C75 114.6(2) . . ?
C71 C70 B2 121.7(2) . . ?
C75 C70 B2 123.7(2) . . ?
N2 C15 C14 112.12(16) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C83 C82 C87 114.6(2) . . ?
C83 C82 B2 125.5(2) . . ?
C87 C82 B2 119.9(2) . . ?
C90 C91 H91 120.9 . . ?
C90 C91 C92 118.2(2) . . ?
C92 C91 H91 120.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.1(2) . . ?
C62 C61 H61 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C58 B1 C64 108.51(16) . . ?
C58 B1 C46 110.50(16) . . ?
C58 B1 C52 110.96(16) . . ?
C46 B1 C64 108.23(15) . . ?
C52 B1 C64 110.38(16) . . ?
C52 B1 C46 108.21(16) . . ?
C70 C71 H71 118.5 . . ?
C72 C71 C70 123.0(2) . . ?
C72 C71 H71 118.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C76 C81 H81 118.6 . . ?
C76 C81 C80 122.9(3) . . ?
C80 C81 H81 118.6 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C70 C75 H75 118.8 . . ?
C74 C75 C70 122.5(3) . . ?
C74 C75 H75 118.8 . . ?
C76 C77 H77 118.9 . . ?
C78 C77 C76 122.2(3) . . ?
C78 C77 H77 118.9 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.5(3) . . ?
C93 C92 H92 119.7 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 119.9(3) . . ?
C73 C72 H72 120.0 . . ?
C88 C93 H93 118.5 . . ?
C92 C93 C88 123.1(3) . . ?
C92 C93 H93 118.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C81 C80 H80 120.1 . . ?
C79 C80 C81 119.8(3) . . ?
C79 C80 H80 120.1 . . ?
C75 C74 H74 119.4 . . ?
C73 C74 C75 121.2(3) . . ?
C73 C74 H74 119.4 . . ?
C80 C79 H79 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C78 C79 H79 120.3 . . ?
C84 C85 H85 120.6 . . ?
C86 C85 C84 118.9(3) . . ?
C86 C85 H85 120.6 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C82 C87 H87 118.8 . . ?
C86 C87 C82 122.5(3) . . ?
C86 C87 H87 118.8 . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.8(3) . . ?
C74 C73 H73 120.6 . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.9(3) . . ?
C79 C78 H78 119.6 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C76 B2 C88 109.93(18) . . ?
C70 B2 C88 109.59(19) . . ?
C70 B2 C76 109.4(2) . . ?
C70 B2 C82 111.11(19) . . ?
C82 B2 C88 106.41(19) . . ?
C82 B2 C76 110.32(19) . . ?
C99 O5 C100 113.3(7) . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
O5 C99 C98 111.9(6) . . ?
O5 C99 H99A 109.2 . . ?
O5 C99 H99B 109.2 . . ?
C98 C99 H99A 109.2 . . ?
C98 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
O5 C100 H10A 109.3 . . ?
O5 C100 H10B 109.3 . . ?
O5 C100 C101 111.8(10) . . ?
H10A C100 H10B 107.9 . . ?
C101 C100 H10A 109.3 . . ?
C101 C100 H10B 109.3 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C94 O4 C96 113.6(7) . . ?
O4 C94 H94A 110.0 . . ?
O4 C94 H94B 110.0 . . ?
O4 C94 C95 108.4(7) . . ?
H94A C94 H94B 108.4 . . ?
C95 C94 H94A 110.0 . . ?
C95 C94 H94B 110.0 . . ?
O4 C96 H96A 109.5 . . ?
O4 C96 H96B 109.5 . . ?
O4 C96 C97 110.7(7) . . ?
H96A C96 H96B 108.1 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
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 O1 2.0551(13) . ?
Ni1 O3 2.0675(14) . ?
Ni1 O2 2.0885(15) . ?
Ni1 N1 2.0989(16) . ?
Ni1 N2 2.0990(17) . ?
Ni1 N3 2.0854(18) . ?
P3 O3 1.5058(15) . ?
P3 C37 1.794(2) . ?
P3 C31 1.794(2) . ?
P3 C43 1.834(2) . ?
P1 O1 1.5068(14) . ?
P1 C1 1.785(2) . ?
P1 C7 1.789(2) . ?
P1 C13 1.827(2) . ?
P2 O2 1.5079(15) . ?
P2 C16 1.828(2) . ?
P2 C23 1.788(2) . ?
P2 C17 1.789(2) . ?
N1 C45 1.498(3) . ?
N1 C13 1.485(3) . ?
N1 C14 1.479(3) . ?
N2 C16 1.473(3) . ?
N2 C29 1.493(3) . ?
N2 C15 1.497(3) . ?
N3 C43 1.484(3) . ?
N3 C44 1.497(3) . ?
N3 C30 1.508(3) . ?
C37 C42 1.389(3) . ?
C37 C38 1.402(3) . ?
C64 C65 1.399(3) . ?
C64 C69 1.407(3) . ?
C64 B1 1.650(3) . ?
C58 C59 1.403(3) . ?
C58 C63 1.402(3) . ?
C58 B1 1.647(3) . ?
C51 H51 0.9500 . ?
C51 C46 1.401(3) . ?
C51 C50 1.400(3) . ?
C46 C47 1.402(3) . ?
C46 B1 1.649(3) . ?
C52 C57 1.407(3) . ?
C52 C53 1.402(3) . ?
C52 B1 1.649(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.397(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.404(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.399(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(3) . ?
C68 C67 1.387(3) . ?
C69 H69 0.9500 . ?
C1 C6 1.399(3) . ?
C1 C2 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.382(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.394(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.391(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.385(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.401(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(3) . ?
C89 C88 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.394(3) . ?
C48 H48 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.522(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.377(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C66 H66 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.370(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.395(3) . ?
C17 C18 1.401(4) . ?
C17 C22 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(4) . ?
C40 C41 1.390(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C55 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.383(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.396(3) . ?
C83 C82 1.391(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.524(3) . ?
C88 C93 1.400(4) . ?
C88 B2 1.664(3) . ?
C55 H55 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.376(4) . ?
C41 H41 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C61 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(4) . ?
C76 C81 1.404(4) . ?
C76 C77 1.404(4) . ?
C76 B2 1.659(3) . ?
C70 C71 1.407(4) . ?
C70 C75 1.412(3) . ?
C70 B2 1.640(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C82 C87 1.410(3) . ?
C82 B2 1.649(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C61 H61 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.405(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.364(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.383(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.403(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(4) . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(4) . ?
C93 H93 0.9500 . ?
C4 H4 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.374(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.370(5) . ?
C79 H79 0.9500 . ?
C79 C78 1.362(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.366(4) . ?
C27 H27 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.397(4) . ?
C73 H73 0.9500 . ?
C78 H78 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.370(6) . ?
C86 H86 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(6) . ?
C19 H19 0.9500 . ?
O5 C99 1.394(9) . ?
O5 C100 1.409(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.560(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.497(14) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
O4 C94 1.373(9) . ?
O4 C96 1.425(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.558(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.485(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
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
Ni1 N1 C45 C44 -17.2(2) . . . . ?
Ni1 N1 C13 P1 39.33(15) . . . . ?
Ni1 N1 C14 C15 -46.19(18) . . . . ?
Ni1 N2 C16 P2 40.40(16) . . . . ?
Ni1 N2 C29 C30 -46.31(18) . . . . ?
Ni1 N2 C15 C14 -19.9(2) . . . . ?
Ni1 N3 C43 P3 38.10(15) . . . . ?
Ni1 N3 C44 C45 -44.35(18) . . . . ?
Ni1 N3 C30 C29 -17.2(2) . . . . ?
P3 C37 C42 C41 -171.26(19) . . . . ?
P3 C37 C38 C39 170.1(2) . . . . ?
P3 C31 C36 C35 -178.66(18) . . . . ?
P3 C31 C32 C33 -179.4(2) . . . . ?
P1 C1 C6 C5 171.8(2) . . . . ?
P1 C1 C2 C3 -173.3(2) . . . . ?
P1 C7 C8 C9 -176.71(17) . . . . ?
P1 C7 C12 C11 177.0(2) . . . . ?
P2 C23 C24 C25 -178.94(19) . . . . ?
P2 C23 C28 C27 178.4(2) . . . . ?
P2 C17 C18 C19 -177.0(2) . . . . ?
P2 C17 C22 C21 177.3(2) . . . . ?
O1 P1 C1 C6 158.26(18) . . . . ?
O1 P1 C1 C2 -27.9(2) . . . . ?
O1 P1 C7 C8 137.23(17) . . . . ?
O1 P1 C7 C12 -40.0(2) . . . . ?
O1 P1 C13 N1 -29.09(16) . . . . ?
O3 P3 C37 C42 -21.1(2) . . . . ?
O3 P3 C37 C38 166.51(18) . . . . ?
O3 P3 C31 C36 125.43(18) . . . . ?
O3 P3 C31 C32 -53.4(2) . . . . ?
O3 P3 C43 N3 -21.72(16) . . . . ?
O2 P2 C16 N2 -30.57(17) . . . . ?
O2 P2 C23 C24 -32.8(2) . . . . ?
O2 P2 C23 C28 148.5(2) . . . . ?
O2 P2 C17 C18 -34.4(2) . . . . ?
O2 P2 C17 C22 149.0(2) . . . . ?
N1 C45 C44 N3 42.3(2) . . . . ?
N1 C14 C15 N2 45.6(2) . . . . ?
N3 C30 C29 N2 44.2(2) . . . . ?
C37 P3 O3 Ni1 -127.30(10) . . . . ?
C37 P3 C31 C36 0.7(2) . . . . ?
C37 P3 C31 C32 -178.18(18) . . . . ?
C37 P3 C43 N3 101.81(15) . . . . ?
C37 C42 C41 C40 1.1(4) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
C64 C65 C66 C67 1.2(3) . . . . ?
C58 C59 C60 C61 -0.8(5) . . . . ?
C58 C63 C62 C61 0.4(4) . . . . ?
C51 C46 C47 C48 0.1(3) . . . . ?
C51 C46 B1 C64 87.8(2) . . . . ?
C51 C46 B1 C58 -153.48(18) . . . . ?
C51 C46 B1 C52 -31.8(2) . . . . ?
C51 C50 C49 C48 1.0(3) . . . . ?
C46 C51 C50 C49 -1.6(3) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C52 C57 C56 C55 -0.9(3) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C57 C52 C53 C54 0.7(3) . . . . ?
C57 C52 B1 C64 143.61(19) . . . . ?
C57 C52 B1 C58 23.3(3) . . . . ?
C57 C52 B1 C46 -98.1(2) . . . . ?
C57 C56 C55 C54 1.0(3) . . . . ?
C31 P3 O3 Ni1 111.78(10) . . . . ?
C31 P3 C37 C42 103.49(19) . . . . ?
C31 P3 C37 C38 -68.9(2) . . . . ?
C31 P3 C43 N3 -143.37(13) . . . . ?
C31 C36 C35 C34 -1.9(4) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C65 C64 C69 C68 1.7(3) . . . . ?
C65 C64 B1 C58 -90.8(2) . . . . ?
C65 C64 B1 C46 29.1(3) . . . . ?
C65 C64 B1 C52 147.41(19) . . . . ?
C68 C67 C66 C65 -0.1(3) . . . . ?
C69 C64 C65 C66 -1.9(3) . . . . ?
C69 C64 B1 C58 84.3(2) . . . . ?
C69 C64 B1 C46 -155.80(18) . . . . ?
C69 C64 B1 C52 -37.5(2) . . . . ?
C69 C68 C67 C66 -0.2(3) . . . . ?
C1 P1 O1 Ni1 -119.35(10) . . . . ?
C1 P1 C7 C8 14.3(2) . . . . ?
C1 P1 C7 C12 -162.93(18) . . . . ?
C1 P1 C13 N1 94.32(15) . . . . ?
C1 C6 C5 C4 1.5(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C50 C51 C46 C47 1.0(3) . . . . ?
C50 C51 C46 B1 -172.72(18) . . . . ?
C50 C49 C48 C47 0.1(3) . . . . ?
C7 P1 O1 Ni1 120.98(10) . . . . ?
C7 P1 C1 C6 -78.9(2) . . . . ?
C7 P1 C1 C2 94.92(19) . . . . ?
C7 P1 C13 N1 -149.53(14) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C7 C12 C11 C10 -0.2(4) . . . . ?
C59 C58 C63 C62 -0.7(4) . . . . ?
C59 C58 B1 C64 -15.8(3) . . . . ?
C59 C58 B1 C46 -134.3(2) . . . . ?
C59 C58 B1 C52 105.7(2) . . . . ?
C59 C60 C61 C62 0.4(5) . . . . ?
C63 C58 C59 C60 0.9(4) . . . . ?
C63 C58 B1 C64 165.4(2) . . . . ?
C63 C58 B1 C46 46.9(3) . . . . ?
C63 C58 B1 C52 -73.2(3) . . . . ?
C63 C62 C61 C60 -0.2(5) . . . . ?
C43 P3 O3 Ni1 -6.01(11) . . . . ?
C43 P3 C37 C42 -141.34(18) . . . . ?
C43 P3 C37 C38 46.3(2) . . . . ?
C43 P3 C31 C36 -116.27(19) . . . . ?
C43 P3 C31 C32 64.9(2) . . . . ?
C43 N3 C44 C45 -160.74(16) . . . . ?
C43 N3 C30 C29 102.8(2) . . . . ?
C47 C46 B1 C64 -85.5(2) . . . . ?
C47 C46 B1 C58 33.2(3) . . . . ?
C47 C46 B1 C52 154.88(19) . . . . ?
C53 C52 C57 C56 0.0(3) . . . . ?
C53 C52 B1 C64 -40.1(2) . . . . ?
C53 C52 B1 C58 -160.44(18) . . . . ?
C53 C52 B1 C46 78.2(2) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C89 C90 C91 C92 1.3(4) . . . . ?
C89 C88 C93 C92 3.3(4) . . . . ?
C89 C88 B2 C76 -123.1(2) . . . . ?
C89 C88 B2 C70 -2.7(3) . . . . ?
C89 C88 B2 C82 117.5(2) . . . . ?
C36 C31 C32 C33 1.7(4) . . . . ?
C36 C35 C34 C33 1.7(4) . . . . ?
C42 C37 C38 C39 -2.1(4) . . . . ?
C45 N1 C13 P1 -80.21(17) . . . . ?
C45 N1 C14 C15 71.3(2) . . . . ?
C67 C68 C69 C64 -0.6(3) . . . . ?
C16 P2 O2 Ni1 5.24(12) . . . . ?
C16 P2 C23 C24 83.60(19) . . . . ?
C16 P2 C23 C28 -95.1(2) . . . . ?
C16 P2 C17 C18 -154.24(18) . . . . ?
C16 P2 C17 C22 29.1(2) . . . . ?
C16 N2 C29 C30 -162.72(17) . . . . ?
C16 N2 C15 C14 100.4(2) . . . . ?
C90 C89 C88 C93 -2.0(3) . . . . ?
C90 C89 C88 B2 178.6(2) . . . . ?
C90 C91 C92 C93 0.0(4) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C23 P2 O2 Ni1 120.43(10) . . . . ?
C23 P2 C16 N2 -151.64(15) . . . . ?
C23 P2 C17 C18 91.5(2) . . . . ?
C23 P2 C17 C22 -85.1(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C28 C27 C26 0.7(5) . . . . ?
C17 P2 O2 Ni1 -117.18(10) . . . . ?
C17 P2 C16 N2 92.49(16) . . . . ?
C17 P2 C23 C24 -157.88(18) . . . . ?
C17 P2 C23 C28 23.4(2) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C17 C22 C21 C20 -1.2(5) . . . . ?
C13 P1 O1 Ni1 3.72(12) . . . . ?
C13 P1 C1 C6 37.6(2) . . . . ?
C13 P1 C1 C2 -148.59(17) . . . . ?
C13 P1 C7 C8 -105.28(19) . . . . ?
C13 P1 C7 C12 77.5(2) . . . . ?
C13 N1 C45 C44 102.15(19) . . . . ?
C13 N1 C14 C15 -162.58(16) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C38 C37 C42 C41 1.1(4) . . . . ?
C83 C84 C85 C86 -0.9(4) . . . . ?
C83 C82 C87 C86 -2.5(4) . . . . ?
C83 C82 B2 C88 128.3(2) . . . . ?
C83 C82 B2 C76 9.0(3) . . . . ?
C83 C82 B2 C70 -112.5(3) . . . . ?
C44 N3 C43 P3 152.49(13) . . . . ?
C44 N3 C30 C29 -132.18(18) . . . . ?
C30 N3 C43 P3 -81.81(17) . . . . ?
C30 N3 C44 C45 72.6(2) . . . . ?
C88 C89 C90 C91 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C39 C40 C41 C42 -2.2(4) . . . . ?
C84 C83 C82 C87 1.6(4) . . . . ?
C84 C83 C82 B2 -176.7(2) . . . . ?
C84 C85 C86 C87 0.0(5) . . . . ?
C41 C40 C39 C38 1.1(4) . . . . ?
C14 N1 C45 C44 -132.60(18) . . . . ?
C14 N1 C13 P1 153.81(13) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C29 N2 C16 P2 153.63(14) . . . . ?
C29 N2 C15 C14 -133.33(18) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C76 C81 C80 C79 1.9(4) . . . . ?
C76 C77 C78 C79 -0.3(4) . . . . ?
C70 C71 C72 C73 1.2(4) . . . . ?
C70 C75 C74 C73 1.2(4) . . . . ?
C15 N2 C16 P2 -79.97(18) . . . . ?
C15 N2 C29 C30 70.4(2) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C82 C83 C84 C85 0.0(4) . . . . ?
C82 C87 C86 C85 1.7(5) . . . . ?
C91 C92 C93 C88 -2.5(5) . . . . ?
B1 C64 C65 C66 173.42(19) . . . . ?
B1 C64 C69 C68 -173.76(19) . . . . ?
B1 C58 C59 C60 -178.0(2) . . . . ?
B1 C58 C63 C62 178.2(2) . . . . ?
B1 C46 C47 C48 173.9(2) . . . . ?
B1 C52 C57 C56 176.49(19) . . . . ?
B1 C52 C53 C54 -175.9(2) . . . . ?
C71 C70 C75 C74 -2.1(4) . . . . ?
C71 C70 B2 C88 -58.8(3) . . . . ?
C71 C70 B2 C76 61.8(3) . . . . ?
C71 C70 B2 C82 -176.1(2) . . . . ?
C71 C72 C73 C74 -2.1(4) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C81 C76 C77 C78 2.9(4) . . . . ?
C81 C76 B2 C88 -62.6(3) . . . . ?
C81 C76 B2 C70 177.0(2) . . . . ?
C81 C76 B2 C82 54.4(3) . . . . ?
C81 C80 C79 C78 1.1(4) . . . . ?
C75 C70 C71 C72 0.9(4) . . . . ?
C75 C70 B2 C88 122.1(2) . . . . ?
C75 C70 B2 C76 -117.3(2) . . . . ?
C75 C70 B2 C82 4.8(3) . . . . ?
C75 C74 C73 C72 1.0(4) . . . . ?
C77 C76 C81 C80 -3.8(4) . . . . ?
C77 C76 B2 C88 117.0(2) . . . . ?
C77 C76 B2 C70 -3.4(3) . . . . ?
C77 C76 B2 C82 -126.0(2) . . . . ?
C22 C17 C18 C19 -0.3(4) . . . . ?
C22 C21 C20 C19 1.2(6) . . . . ?
C28 C23 C24 C25 -0.2(4) . . . . ?
C93 C88 B2 C76 57.6(3) . . . . ?
C93 C88 B2 C70 177.9(2) . . . . ?
C93 C88 B2 C82 -61.9(3) . . . . ?
C80 C79 C78 C77 -1.9(4) . . . . ?
C87 C82 B2 C88 -50.0(3) . . . . ?
C87 C82 B2 C76 -169.2(2) . . . . ?
C87 C82 B2 C70 69.2(3) . . . . ?
C21 C20 C19 C18 -0.7(5) . . . . ?
B2 C88 C93 C92 -177.2(3) . . . . ?
B2 C76 C81 C80 175.9(2) . . . . ?
B2 C76 C77 C78 -176.7(2) . . . . ?
B2 C70 C71 C72 -178.3(2) . . . . ?
B2 C70 C75 C74 177.1(2) . . . . ?
B2 C82 C87 C86 176.0(3) . . . . ?
C99 O5 C100 C101 -179.7(9) . . . . ?
C100 O5 C99 C98 177.2(9) . . . . ?
C94 O4 C96 C97 179.6(7) . . . . ?
C96 O4 C94 C95 -178.2(7) . . . . ?
