#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707193.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_7707193
loop_
_publ_author_name
'Muthuramalingam, Sethuraman'
'Velusamy, Marappan'
'Mayilmurugan, Ramasamy'
_publ_section_title
;
 Fixation of atmospheric CO₂ as C1-feedstock by nickel(ii)
 complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7984
_journal_page_last               7994
_journal_paper_doi               10.1039/d0dt03887c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C67 H69.5 B2 N6.5 Ni'
_chemical_formula_weight         1046.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-26 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.624(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8742(10)
_cell_length_b                   17.6602(8)
_cell_length_c                   26.6397(11)
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9580
_cell_measurement_theta_min      3.3880
_cell_volume                     11624.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.750
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47841
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00086(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1387
_refine_ls_number_reflns         26525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1049P)²+11.0078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12160
_reflns_number_total             26525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03887c2.cif
_cod_data_source_block           sm-3mp
_cod_depositor_comments
;
Adding full bibliography for 7707193--7707196.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C134 H139 B4 N13 Ni2'
_cod_original_formula_weight         2092.31
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707193
_shelx_shelxl_version_number     2016/6
_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_min   0.945
_shelx_estimated_absorpt_t_max   0.970
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N5 N 0.1872(2) 0.7040(3) 0.8318(2) 0.0835(17) Uani 1 1 d . . . . .
N2 N 0.07042(17) 0.7177(3) 0.93175(18) 0.0593(12) Uani 1 1 d . . . . .
N9 N 0.2853(2) 0.2674(3) 0.7100(3) 0.0937(19) Uani 1 1 d . . . . .
N4 N 0.08609(18) 0.6525(3) 0.8200(2) 0.0680(13) Uani 1 1 d . . . . .
N6 N 0.18543(19) 0.7819(3) 0.9287(2) 0.0690(13) Uani 1 1 d . . . . .
N10 N 0.3920(2) 0.3366(3) 0.7058(2) 0.0713(14) Uani 1 1 d . . . . .
N12 N 0.2997(2) 0.1908(3) 0.60057(19) 0.0680(13) Uani 1 1 d . . . . .
N3 N 0.14059(19) 0.6160(3) 0.9312(2) 0.0710(14) Uani 1 1 d . . . . .
N8 N 0.3619(2) 0.1751(3) 0.71727(19) 0.0736(14) Uani 1 1 d . . . . .
N1 N 0.09854(19) 0.8148(3) 0.85466(19) 0.0659(13) Uani 1 1 d . . . . .
N11 N 0.32616(18) 0.3482(3) 0.6047(2) 0.0718(14) Uani 1 1 d . . . . .
C8 C 0.0892(3) 0.5800(3) 0.9298(3) 0.0741(18) Uani 1 1 d . . . . .
H8A H 0.088455 0.547066 0.958898 0.089 Uiso 1 1 calc R U . . .
H8B H 0.081963 0.549697 0.899428 0.089 Uiso 1 1 calc R U . . .
C29 C 0.2542(2) 0.1969(4) 0.7050(3) 0.085(2) Uani 1 1 d . . . . .
H29A H 0.222492 0.203156 0.722620 0.102 Uiso 1 1 calc R U . . .
H29B H 0.241550 0.189741 0.669480 0.102 Uiso 1 1 calc R U . . .
C9 C 0.0912(3) 0.7365(4) 0.9877(3) 0.081(2) Uani 1 1 d . . . . .
H9A H 0.115299 0.779734 0.988104 0.098 Uiso 1 1 calc R U . . .
H9B H 0.060520 0.751369 1.004818 0.098 Uiso 1 1 calc R U . . .
C6 C 0.0342(3) 0.7748(4) 0.9091(3) 0.098(2) Uani 1 1 d . . . . .
H6A H 0.017307 0.799317 0.935810 0.117 Uiso 1 1 calc R U . . .
H6B H 0.005731 0.749553 0.887304 0.117 Uiso 1 1 calc R U . . .
C13 C 0.07246(19) 0.6194(3) 0.7821(2) 0.0566(14) Uani 1 1 d . . . . .
C98 C 0.3484(2) 0.9552(3) 0.83960(19) 0.0506(12) Uani 1 1 d . . . . .
C11 C 0.1586(3) 0.6356(4) 0.9878(3) 0.089(2) Uani 1 1 d . . . . .
H11A H 0.169427 0.588681 1.005008 0.107 Uiso 1 1 calc R U . . .
H11B H 0.190609 0.667107 0.988935 0.107 Uiso 1 1 calc R U . . .
C92 C 0.45263(18) 0.9647(3) 0.85532(18) 0.0451(11) Uani 1 1 d . . . . .
C56 C 0.14951(19) 0.4947(3) 0.65715(19) 0.0486(12) Uani 1 1 d . . . . .
C68 C 0.30991(18) 0.3810(3) 0.90914(18) 0.0454(11) Uani 1 1 d . . . . .
C86 C 0.35671(18) 0.4948(3) 0.85975(19) 0.0463(11) Uani 1 1 d . . . . .
C128 C -0.09906(18) 0.5961(3) 0.79371(19) 0.0482(12) Uani 1 1 d . . . . .
C26 C 0.3165(3) 0.2608(5) 0.7737(3) 0.110(3) Uani 1 1 d . . . . .
H26A H 0.329773 0.309841 0.785916 0.131 Uiso 1 1 calc R U . . .
H26B H 0.291070 0.241934 0.795722 0.131 Uiso 1 1 calc R U . . .
C7 C 0.0478(2) 0.6405(4) 0.9305(3) 0.0729(17) Uani 1 1 d . . . . .
H7A H 0.021744 0.635383 0.900703 0.088 Uiso 1 1 calc R U . . .
H7B H 0.028694 0.633433 0.959876 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3614(3) 0.2074(4) 0.7713(2) 0.0693(16) Uani 1 1 d . . . . .
H25A H 0.357884 0.166041 0.794723 0.083 Uiso 1 1 calc R U . . .
H25B H 0.395373 0.232932 0.781572 0.083 Uiso 1 1 calc R U . . .
C85 C 0.3338(2) 0.4775(3) 0.8083(2) 0.0539(13) Uani 1 1 d . . . . .
H85 H 0.313135 0.433644 0.804159 0.065 Uiso 1 1 calc R U . . .
C67 C 0.3134(2) 0.3096(3) 0.9330(2) 0.0584(14) Uani 1 1 d . . . . .
H67 H 0.346596 0.295350 0.950142 0.070 Uiso 1 1 calc R U . . .
C104 C 0.41211(19) 0.8586(3) 0.79431(19) 0.0477(12) Uani 1 1 d . . . . .
C82 C 0.3919(2) 0.6049(3) 0.8174(2) 0.0650(15) Uani 1 1 d . . . . .
H82 H 0.412335 0.649075 0.821344 0.078 Uiso 1 1 calc R U . . .
C87 C 0.4547(2) 1.0342(3) 0.8305(2) 0.0555(13) Uani 1 1 d . . . . .
H87 H 0.423243 1.051762 0.811921 0.067 Uiso 1 1 calc R U . . .
C81 C 0.3855(2) 0.5616(3) 0.8624(2) 0.0603(14) Uani 1 1 d . . . . .
H81 H 0.400949 0.579198 0.893687 0.072 Uiso 1 1 calc R U . . .
C80 C 0.34998(18) 0.4922(3) 0.96671(19) 0.0491(12) Uani 1 1 d . . . . .
C51 C 0.1159(2) 0.4331(3) 0.6557(2) 0.0607(14) Uani 1 1 d . . . . .
H51 H 0.096602 0.419261 0.625042 0.073 Uiso 1 1 calc R U . . .
C50 C 0.15735(18) 0.4945(3) 0.54959(19) 0.0468(11) Uani 1 1 d . . . . .
C45 C 0.1486(3) 0.5245(4) 0.4981(2) 0.0704(16) Uani 1 1 d . . . . .
H45 H 0.137160 0.574584 0.494653 0.084 Uiso 1 1 calc R U . . .
C102 C 0.4537(2) 0.7547(3) 0.7534(2) 0.0643(15) Uani 1 1 d . . . . .
H102 H 0.475195 0.711592 0.757930 0.077 Uiso 1 1 calc R U . . .
C103 C 0.4443(2) 0.7964(3) 0.7975(2) 0.0555(13) Uani 1 1 d . . . . .
H103 H 0.460629 0.780639 0.828991 0.067 Uiso 1 1 calc R U . . .
C79 C 0.3708(2) 0.4732(4) 1.0192(2) 0.0622(15) Uani 1 1 d . . . . .
H79 H 0.391955 0.429763 1.023962 0.075 Uiso 1 1 calc R U . . .
C110 C 0.39778(19) 0.8584(3) 0.9015(2) 0.0489(12) Uani 1 1 d . . . . .
C109 C 0.4032(2) 0.8908(3) 0.9532(2) 0.0625(15) Uani 1 1 d . . . . .
H109 H 0.412785 0.941662 0.956042 0.075 Uiso 1 1 calc R U . . .
C75 C 0.3187(2) 0.5559(3) 0.9637(2) 0.0610(14) Uani 1 1 d . . . . .
H75 H 0.303132 0.572634 0.932219 0.073 Uiso 1 1 calc R U . . .
C132 C 0.0132(2) 0.4207(3) 0.9207(2) 0.0655(16) Uani 1 1 d . . . . .
H132 H 0.025679 0.404640 0.953172 0.079 Uiso 1 1 calc R U . . .
C133 C -0.02640(19) 0.4725(3) 0.9121(2) 0.0569(14) Uani 1 1 d . . . . .
H133 H -0.041777 0.492823 0.939342 0.068 Uiso 1 1 calc R U . . .
C122 C -0.10508(17) 0.6050(3) 0.8996(2) 0.0490(12) Uani 1 1 d . . . . .
C49 C 0.1744(2) 0.4202(3) 0.5508(2) 0.0621(15) Uani 1 1 d . . . . .
H49 H 0.181116 0.395525 0.581690 0.074 Uiso 1 1 calc R U . . .
C131 C 0.0346(2) 0.3925(3) 0.8785(3) 0.0720(18) Uani 1 1 d . . . . .
H131 H 0.061666 0.356060 0.883710 0.086 Uiso 1 1 calc R U . . .
C93 C 0.3405(2) 1.0212(3) 0.8669(2) 0.0588(14) Uani 1 1 d . . . . .
H93 H 0.370180 1.043376 0.885642 0.071 Uiso 1 1 calc R U . . .
C55 C 0.1745(2) 0.5075(3) 0.7079(2) 0.0606(14) Uani 1 1 d . . . . .
H55 H 0.197374 0.549313 0.712290 0.073 Uiso 1 1 calc R U . . .
C14 C 0.0550(2) 0.5761(4) 0.7346(2) 0.0710(17) Uani 1 1 d . . . . .
H14A H 0.085927 0.565387 0.717373 0.106 Uiso 1 1 calc R U . . .
H14B H 0.029456 0.605766 0.713072 0.106 Uiso 1 1 calc R U . . .
H14C H 0.038290 0.529467 0.742963 0.106 Uiso 1 1 calc R U . . .
C123 C -0.0573(2) 0.6405(3) 0.7838(2) 0.0626(15) Uani 1 1 d . . . . .
H123 H -0.026315 0.639932 0.806909 0.075 Uiso 1 1 calc R U . . .
C94 C 0.2925(3) 1.0533(4) 0.8671(2) 0.0751(18) Uani 1 1 d . . . . .
H94 H 0.287756 1.097397 0.885129 0.090 Uiso 1 1 calc R U . . .
C48 C 0.1820(3) 0.3802(4) 0.5051(3) 0.0794(19) Uani 1 1 d . . . . .
H48 H 0.194072 0.330417 0.508257 0.095 Uiso 1 1 calc R U . . .
C91 C 0.4986(2) 0.9388(3) 0.8826(2) 0.0590(14) Uani 1 1 d . . . . .
H91 H 0.498893 0.892902 0.899695 0.071 Uiso 1 1 calc R U . . .
C124 C -0.0571(2) 0.6889(4) 0.7401(3) 0.0733(17) Uani 1 1 d . . . . .
H124 H -0.026433 0.717945 0.737256 0.088 Uiso 1 1 calc R U . . .
C120 C -0.1039(3) 0.7302(4) 0.9413(3) 0.090(2) Uani 1 1 d . . . . .
H120 H -0.100290 0.782303 0.937821 0.108 Uiso 1 1 calc R U . . .
C62 C 0.20510(19) 0.5984(3) 0.60859(18) 0.0477(11) Uani 1 1 d . . . . .
C88 C 0.4990(2) 1.0767(4) 0.8318(2) 0.0707(17) Uani 1 1 d . . . . .
H88 H 0.499031 1.123008 0.815238 0.085 Uiso 1 1 calc R U . . .
C31 C 0.4220(3) 0.3742(3) 0.7290(3) 0.0655(15) Uani 1 1 d . . . . .
C121 C -0.0997(2) 0.6833(3) 0.8973(3) 0.0669(15) Uani 1 1 d . . . . .
H121 H -0.093297 0.705877 0.867061 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1014(2) 0.5984(3) 0.5970(2) 0.0568(13) Uani 1 1 d . . . . .
C105 C 0.3827(3) 0.7835(3) 0.9004(3) 0.085(2) Uani 1 1 d . . . . .
H105 H 0.377062 0.758119 0.869682 0.101 Uiso 1 1 calc R U . . .
C15 C 0.2189(3) 0.7008(4) 0.8058(3) 0.094(2) Uani 1 1 d . . . . .
C130 C 0.0176(2) 0.4158(4) 0.8272(3) 0.0719(17) Uani 1 1 d . . . . .
H130 H 0.033504 0.395484 0.800264 0.086 Uiso 1 1 calc R U . . .
C127 C -0.14060(19) 0.6047(3) 0.75460(19) 0.0529(13) Uani 1 1 d . . . . .
H127 H -0.171631 0.576172 0.756999 0.063 Uiso 1 1 calc R U . . .
C99 C 0.3928(3) 0.8774(4) 0.7419(2) 0.0706(17) Uani 1 1 d . . . . .
H99 H 0.371287 0.920346 0.736729 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2177(2) 0.8221(3) 0.9402(2) 0.0635(15) Uani 1 1 d . . . . .
C90 C 0.5426(2) 0.9801(4) 0.8841(3) 0.0725(17) Uani 1 1 d . . . . .
H90 H 0.574200 0.963298 0.902792 0.087 Uiso 1 1 calc R U . . .
C32 C 0.4588(2) 0.4207(4) 0.7598(3) 0.0756(17) Uani 1 1 d . . . . .
H32A H 0.442354 0.437137 0.788801 0.113 Uiso 1 1 calc R U . . .
H32B H 0.468051 0.463994 0.740795 0.113 Uiso 1 1 calc R U . . .
H32C H 0.490999 0.392323 0.770700 0.113 Uiso 1 1 calc R U . . .
C134 C -0.04580(18) 0.4976(3) 0.8610(2) 0.0503(12) Uani 1 1 d . . . . .
C129 C -0.0219(2) 0.4676(3) 0.8196(2) 0.0642(15) Uani 1 1 d . . . . .
H129 H -0.033535 0.483978 0.786976 0.077 Uiso 1 1 calc R U . . .
C126 C -0.1413(2) 0.6524(4) 0.7109(2) 0.0669(16) Uani 1 1 d . . . . .
H126 H -0.172316 0.653505 0.687786 0.080 Uiso 1 1 calc R U . . .
C117 C -0.11670(19) 0.5787(3) 0.9500(2) 0.0569(14) Uani 1 1 d . . . . .
H117 H -0.121852 0.526985 0.953893 0.068 Uiso 1 1 calc R U . . .
C118 C -0.1208(2) 0.6257(4) 0.9938(2) 0.0668(16) Uani 1 1 d . . . . .
H118 H -0.128441 0.604357 1.024057 0.080 Uiso 1 1 calc R U . . .
C125 C -0.0997(3) 0.6946(4) 0.7025(3) 0.0731(17) Uani 1 1 d . . . . .
H125 H -0.099108 0.725018 0.674033 0.088 Uiso 1 1 calc R U . . .
C74 C 0.41252(19) 0.3994(3) 0.91743(19) 0.0501(12) Uani 1 1 d . . . . .
C101 C 0.4327(3) 0.7736(4) 0.7029(3) 0.0750(18) Uani 1 1 d . . . . .
H101 H 0.439244 0.743266 0.675764 0.090 Uiso 1 1 calc R U . . .
C65 C 0.2254(3) 0.2836(4) 0.9084(3) 0.0787(19) Uani 1 1 d . . . . .
H65 H 0.195711 0.251353 0.906948 0.094 Uiso 1 1 calc R U . . .
C40 C 0.0971(3) 0.6670(4) 0.6247(3) 0.0759(18) Uani 1 1 d . . . . .
H40 H 0.127317 0.684247 0.645295 0.091 Uiso 1 1 calc R U . . .
C5 C 0.0580(3) 0.8356(4) 0.8785(3) 0.0795(19) Uani 1 1 d . . . . .
C84 C 0.3393(3) 0.5199(3) 0.7631(2) 0.0663(15) Uani 1 1 d . . . . .
H84 H 0.322816 0.503570 0.731826 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2787(2) 0.1516(4) 0.5691(2) 0.0586(14) Uani 1 1 d . . . . .
C77 C 0.3307(3) 0.5788(4) 1.0588(3) 0.078(2) Uani 1 1 d . . . . .
H77 H 0.323654 0.608189 1.086215 0.094 Uiso 1 1 calc R U . . .
C106 C 0.3755(4) 0.7438(4) 0.9466(4) 0.112(3) Uani 1 1 d . . . . .
H106 H 0.365641 0.692963 0.944035 0.134 Uiso 1 1 calc R U . . .
C66 C 0.2722(3) 0.2613(3) 0.9325(3) 0.0755(18) Uani 1 1 d . . . . .
H66 H 0.276146 0.214384 0.948313 0.091 Uiso 1 1 calc R U . . .
C89 C 0.5431(2) 1.0491(4) 0.8580(3) 0.0796(19) Uani 1 1 d . . . . .
H89 H 0.575232 1.076227 0.859284 0.095 Uiso 1 1 calc R U . . .
C36 C 0.2512(2) 0.1009(4) 0.5318(2) 0.0694(16) Uani 1 1 d . . . . .
H36A H 0.267317 0.051565 0.535448 0.104 Uiso 1 1 calc R U . . .
H36B H 0.254306 0.120007 0.498568 0.104 Uiso 1 1 calc R U . . .
H36C H 0.213635 0.097624 0.536848 0.104 Uiso 1 1 calc R U . . .
C116 C -0.14518(18) 0.4852(3) 0.84371(19) 0.0499(12) Uani 1 1 d . . . . .
C119 C -0.1133(2) 0.7015(5) 0.9900(3) 0.079(2) Uani 1 1 d . . . . .
H119 H -0.114179 0.733438 1.017657 0.095 Uiso 1 1 calc R U . . .
C78 C 0.3615(3) 0.5161(5) 1.0649(2) 0.079(2) Uani 1 1 d . . . . .
H78 H 0.376361 0.500382 1.096800 0.094 Uiso 1 1 calc R U . . .
C54 C 0.1688(3) 0.4638(4) 0.7531(2) 0.0769(19) Uani 1 1 d . . . . .
H54 H 0.187283 0.477393 0.784093 0.092 Uiso 1 1 calc R U . . .
C69 C 0.4560(2) 0.4330(4) 0.9428(2) 0.0642(15) Uani 1 1 d . . . . .
H69 H 0.452258 0.477224 0.960997 0.077 Uiso 1 1 calc R U . . .
C64 C 0.2196(2) 0.3532(4) 0.8854(2) 0.0698(17) Uani 1 1 d . . . . .
H64 H 0.186121 0.367230 0.868881 0.084 Uiso 1 1 calc R U . . .
C59 C 0.2970(3) 0.6786(5) 0.6105(3) 0.084(2) Uani 1 1 d . . . . .
H59 H 0.329526 0.704907 0.612286 0.101 Uiso 1 1 calc R U . . .
C107 C 0.3823(3) 0.7770(5) 0.9961(3) 0.091(2) Uani 1 1 d . . . . .
H107 H 0.378081 0.748463 1.024726 0.109 Uiso 1 1 calc R U . . .
C115 C -0.1939(2) 0.5060(3) 0.8531(2) 0.0598(14) Uani 1 1 d . . . . .
H115 H -0.200006 0.555359 0.863294 0.072 Uiso 1 1 calc R U . . .
C73 C 0.4202(2) 0.3319(4) 0.8911(2) 0.0681(16) Uani 1 1 d . . . . .
H73 H 0.390072 0.309012 0.873443 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0524(4) 0.7067(5) 0.6222(3) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.050685 0.751868 0.639834 0.122 Uiso 1 1 calc R U . . .
C57 C 0.2510(2) 0.5672(4) 0.6282(2) 0.0709(17) Uani 1 1 d . . . . .
H57 H 0.251437 0.518218 0.640942 0.085 Uiso 1 1 calc R U . . .
C63 C 0.2615(2) 0.4012(3) 0.8864(2) 0.0560(13) Uani 1 1 d . . . . .
H63 H 0.256786 0.448544 0.871291 0.067 Uiso 1 1 calc R U . . .
C76 C 0.3094(2) 0.5981(4) 1.0089(3) 0.0743(18) Uani 1 1 d . . . . .
H76 H 0.287754 0.641105 1.004640 0.089 Uiso 1 1 calc R U . . .
C52 C 0.1096(3) 0.3893(4) 0.7002(3) 0.0750(18) Uani 1 1 d . . . . .
H52 H 0.085979 0.348325 0.696558 0.090 Uiso 1 1 calc R U . . .
C60 C 0.2526(3) 0.7115(4) 0.5898(3) 0.083(2) Uani 1 1 d . . . . .
H60 H 0.252712 0.760323 0.576668 0.100 Uiso 1 1 calc R U . . .
C108 C 0.3955(2) 0.8524(5) 0.9995(2) 0.0783(19) Uani 1 1 d . . . . .
H108 H 0.399151 0.877582 1.030377 0.094 Uiso 1 1 calc R U . . .
C111 C -0.1404(2) 0.4105(3) 0.8287(3) 0.0711(17) Uani 1 1 d . . . . .
H111 H -0.106436 0.394386 0.821842 0.085 Uiso 1 1 calc R U . . .
C100 C 0.4038(3) 0.8356(4) 0.6964(2) 0.085(2) Uani 1 1 d . . . . .
H100 H 0.390804 0.852521 0.664183 0.102 Uiso 1 1 calc R U . . .
C83 C 0.3694(2) 0.5849(3) 0.7674(2) 0.0651(15) Uani 1 1 d . . . . .
H83 H 0.374883 0.614279 0.739476 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1723(3) 0.4110(4) 0.4552(3) 0.084(2) Uani 1 1 d . . . . .
H47 H 0.177099 0.382479 0.426720 0.100 Uiso 1 1 calc R U . . .
C61 C 0.2074(2) 0.6710(3) 0.5886(2) 0.0681(16) Uani 1 1 d . . . . .
H61 H 0.175446 0.692519 0.573482 0.082 Uiso 1 1 calc R U . . .
C95 C 0.2512(2) 1.0188(4) 0.8399(3) 0.079(2) Uani 1 1 d . . . . .
H95 H 0.216631 1.038561 0.840305 0.095 Uiso 1 1 calc R U . . .
C33 C 0.3176(2) 0.3935(4) 0.5727(3) 0.0686(16) Uani 1 1 d . . . . .
C71 C 0.5096(3) 0.3354(5) 0.9157(3) 0.088(2) Uani 1 1 d . . . . .
H71 H 0.544001 0.314446 0.916138 0.105 Uiso 1 1 calc R U . . .
C58 C 0.2968(2) 0.6069(5) 0.6294(3) 0.086(2) Uani 1 1 d . . . . .
H58 H 0.329201 0.585231 0.643470 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2596(3) 0.8733(4) 0.9555(3) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.259711 0.884318 0.990824 0.135 Uiso 1 1 calc R U . . .
H18B H 0.254093 0.919265 0.936375 0.135 Uiso 1 1 calc R U . . .
H18C H 0.293692 0.851316 0.949863 0.135 Uiso 1 1 calc R U . . .
C53 C 0.1364(3) 0.4037(4) 0.7488(3) 0.0755(18) Uani 1 1 d . . . . .
H53 H 0.131625 0.372964 0.776323 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0608(5) 0.9581(5) 0.8389(4) 0.125(4) Uani 1 1 d . . . . .
H3 H 0.047727 1.007328 0.834985 0.150 Uiso 1 1 calc R U . . .
C44 C 0.0568(2) 0.5731(4) 0.5679(3) 0.082(2) Uani 1 1 d . . . . .
H44 H 0.058130 0.528282 0.549686 0.099 Uiso 1 1 calc R U . . .
C96 C 0.2576(2) 0.9553(5) 0.8115(3) 0.089(2) Uani 1 1 d . . . . .
H96 H 0.227838 0.935161 0.791647 0.107 Uiso 1 1 calc R U . . .
C112 C -0.1807(3) 0.3595(4) 0.8233(3) 0.091(2) Uani 1 1 d . . . . .
H112 H -0.174923 0.309976 0.813420 0.109 Uiso 1 1 calc R U . . .
C10 C 0.1206(4) 0.6736(5) 1.0173(3) 0.097(2) Uani 1 1 d . . . . .
H10A H 0.140073 0.694028 1.047938 0.116 Uiso 1 1 calc R U . . .
H10B H 0.094486 0.637071 1.026974 0.116 Uiso 1 1 calc R U . . .
C70 C 0.5040(2) 0.4023(5) 0.9413(3) 0.083(2) Uani 1 1 d . . . . .
H70 H 0.534536 0.425929 0.957735 0.100 Uiso 1 1 calc R U . . .
C46 C 0.1557(3) 0.4844(5) 0.4520(2) 0.090(2) Uani 1 1 d . . . . .
H46 H 0.149133 0.508328 0.420786 0.108 Uiso 1 1 calc R U . . .
C23 C 0.4279(3) 0.1605(4) 0.6551(2) 0.083(2) Uani 1 1 d . . . . .
C42 C 0.0096(3) 0.6798(6) 0.5935(4) 0.117(3) Uani 1 1 d . . . . .
H42 H -0.022725 0.706490 0.591895 0.140 Uiso 1 1 calc R U . . .
C72 C 0.4678(3) 0.2994(4) 0.8903(3) 0.087(2) Uani 1 1 d . . . . .
H72 H 0.472006 0.254323 0.873085 0.105 Uiso 1 1 calc R U . . .
C97 C 0.3042(2) 0.9233(4) 0.8118(3) 0.0727(17) Uani 1 1 d . . . . .
H97 H 0.307779 0.879184 0.793384 0.087 Uiso 1 1 calc R U . . .
C113 C -0.2277(3) 0.3827(4) 0.8325(3) 0.082(2) Uani 1 1 d . . . . .
H113 H -0.257121 0.349865 0.828773 0.099 Uiso 1 1 calc R U . . .
C4 C 0.0380(3) 0.9086(5) 0.8710(4) 0.106(3) Uani 1 1 d . . . . .
H4 H 0.009089 0.924541 0.887605 0.128 Uiso 1 1 calc R U . . .
C2 C 0.1012(4) 0.9356(5) 0.8135(4) 0.101(3) Uani 1 1 d . . . . .
H2 H 0.116337 0.967099 0.790981 0.121 Uiso 1 1 calc R U . . .
C19 C 0.4209(3) 0.2365(4) 0.5800(3) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.402946 0.276035 0.562132 0.100 Uiso 1 1 calc R U . . .
C1 C 0.1184(3) 0.8653(4) 0.8227(3) 0.083(2) Uani 1 1 d . . . . .
H1 H 0.146787 0.848764 0.805670 0.100 Uiso 1 1 calc R U . . .
C114 C -0.2342(2) 0.4564(4) 0.8480(3) 0.0735(18) Uani 1 1 d . . . . .
H114 H -0.268273 0.471849 0.855075 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3057(3) 0.4522(4) 0.5332(3) 0.087(2) Uani 1 1 d . . . . .
H34A H 0.267293 0.459026 0.526421 0.130 Uiso 1 1 calc R U . . .
H34B H 0.319938 0.436467 0.502847 0.130 Uiso 1 1 calc R U . . .
H34C H 0.322308 0.499093 0.544749 0.130 Uiso 1 1 calc R U . . .
C22 C 0.4691(3) 0.1206(5) 0.6362(3) 0.100(3) Uani 1 1 d . . . . .
H22 H 0.486781 0.080715 0.653957 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4828(3) 0.1440(6) 0.5879(4) 0.107(3) Uani 1 1 d . . . . .
H21 H 0.510552 0.117445 0.575159 0.129 Uiso 1 1 calc R U . . .
C20 C 0.4601(3) 0.2001(5) 0.5591(4) 0.102(3) Uani 1 1 d . . . . .
H20 H 0.470424 0.212588 0.527685 0.123 Uiso 1 1 calc R U . . .
C12 C 0.1755(3) 0.5598(4) 0.9125(4) 0.111(3) Uani 1 1 d . . . . .
H12A H 0.175278 0.514829 0.932725 0.167 Uiso 1 1 calc R U . . .
H12B H 0.211713 0.579342 0.914467 0.167 Uiso 1 1 calc R U . . .
H12C H 0.162755 0.548023 0.878048 0.167 Uiso 1 1 calc R U . . .
C43 C 0.0109(3) 0.6130(6) 0.5654(4) 0.109(3) Uani 1 1 d . . . . .
H43 H -0.019876 0.596526 0.545221 0.131 Uiso 1 1 calc R U . . .
C24 C 0.4138(4) 0.1461(5) 0.7101(3) 0.123(3) Uani 1 1 d . . . . .
H24A H 0.414691 0.092113 0.716775 0.148 Uiso 1 1 calc R U . . .
H24B H 0.441022 0.169993 0.733969 0.148 Uiso 1 1 calc R U . . .
C28 C 0.2813(4) 0.1291(5) 0.7232(4) 0.120(3) Uani 1 1 d . . . . .
H28A H 0.284522 0.130747 0.759812 0.143 Uiso 1 1 calc R U . . .
H28B H 0.257664 0.086985 0.712649 0.143 Uiso 1 1 calc R U . . .
C27 C 0.3305(5) 0.1126(6) 0.7100(3) 0.117(3) Uani 1 1 d . . . . .
H27A H 0.327483 0.097286 0.674850 0.141 Uiso 1 1 calc R U . . .
H27B H 0.346406 0.071162 0.730557 0.141 Uiso 1 1 calc R U . . .
C16 C 0.2604(4) 0.6945(6) 0.7729(5) 0.164(5) Uani 1 1 d . . . . .
H16A H 0.287316 0.659019 0.786801 0.246 Uiso 1 1 calc R U . . .
H16B H 0.276897 0.743110 0.769494 0.246 Uiso 1 1 calc R U . . .
H16C H 0.244782 0.677174 0.740246 0.246 Uiso 1 1 calc R U . . .
C30 C 0.2537(5) 0.3318(6) 0.6998(8) 0.282(11) Uani 1 1 d . . . . .
H30A H 0.276281 0.376012 0.703766 0.422 Uiso 1 1 calc R U . . .
H30B H 0.236216 0.329515 0.665805 0.422 Uiso 1 1 calc R U . . .
H30C H 0.226813 0.334437 0.722898 0.422 Uiso 1 1 calc R U . . .
C37 C 0.4268(3) 0.3699(5) 0.4739(3) 0.084(2) Uani 1 1 d . . . . .
N13 N 0.3862(3) 0.3561(5) 0.4780(4) 0.141(3) Uani 1 1 d . . . . .
C38 C 0.4784(3) 0.3852(6) 0.4689(3) 0.126(3) Uani 1 1 d . . . . .
H38A H 0.488739 0.431477 0.486315 0.189 Uiso 1 1 calc R U . . .
H38B H 0.482628 0.390639 0.433715 0.189 Uiso 1 1 calc R U . . .
H38C H 0.500869 0.344616 0.483070 0.189 Uiso 1 1 calc R U . . .
Ni1 Ni 0.12887(2) 0.71341(4) 0.88231(3) 0.0556(2) Uani 1 1 d . . . . .
B4 B -0.0988(2) 0.5472(3) 0.8497(2) 0.0469(13) Uani 1 1 d . . . . .
Ni2 Ni 0.34335(3) 0.25921(4) 0.65952(3) 0.0547(2) Uani 1 1 d . . . . .
B3 B 0.4026(2) 0.9096(3) 0.8474(2) 0.0446(13) Uani 1 1 d . . . . .
N7 N 0.40550(18) 0.2177(3) 0.6282(2) 0.0662(13) Uani 1 1 d . . . . .
B2 B 0.3573(2) 0.4414(3) 0.9136(2) 0.0462(13) Uani 1 1 d . . . . .
B1 B 0.1532(2) 0.5470(3) 0.6034(2) 0.0471(13) 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 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 '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
C15 N5 Ni1 177.9(6) . . ?
C6 N2 C7 114.8(5) . . ?
C6 N2 C9 112.1(5) . . ?
C7 N2 C9 107.6(5) . . ?
C6 N2 Ni1 102.1(4) . . ?
C7 N2 Ni1 104.2(4) . . ?
C9 N2 Ni1 115.9(3) . . ?
C30 N9 C29 113.4(8) . . ?
C30 N9 C26 114.3(10) . . ?
C29 N9 C26 101.5(5) . . ?
C30 N9 Ni2 110.3(6) . . ?
C29 N9 Ni2 106.2(4) . . ?
C26 N9 Ni2 110.5(4) . . ?
C13 N4 Ni1 166.6(4) . . ?
C17 N6 Ni1 161.2(6) . . ?
C31 N10 Ni2 173.3(5) . . ?
C35 N12 Ni2 176.3(5) . . ?
C8 N3 C12 105.0(5) . . ?
C8 N3 C11 106.2(5) . . ?
C12 N3 C11 111.6(6) . . ?
C8 N3 Ni1 106.4(4) . . ?
C12 N3 Ni1 112.6(5) . . ?
C11 N3 Ni1 114.2(4) . . ?
C27 N8 C24 101.9(8) . . ?
C27 N8 C25 111.4(6) . . ?
C24 N8 C25 111.3(6) . . ?
C27 N8 Ni2 112.9(5) . . ?
C24 N8 Ni2 106.0(4) . . ?
C25 N8 Ni2 112.8(3) . . ?
C5 N1 C1 118.4(6) . . ?
C5 N1 Ni1 110.1(5) . . ?
C1 N1 Ni1 130.7(5) . . ?
C33 N11 Ni2 175.9(5) . . ?
N3 C8 C7 107.4(5) . . ?
N3 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
N3 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C28 C29 N9 117.2(6) . . ?
C28 C29 H29A 108.0 . . ?
N9 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
N9 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C10 C9 N2 115.6(5) . . ?
C10 C9 H9A 108.4 . . ?
N2 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
N2 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N2 C6 C5 117.3(5) . . ?
N2 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
N2 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
N4 C13 C14 178.9(6) . . ?
C97 C98 C93 117.9(5) . . ?
C97 C98 B3 119.0(5) . . ?
C93 C98 B3 122.1(4) . . ?
C10 C11 N3 119.4(6) . . ?
C10 C11 H11A 107.5 . . ?
N3 C11 H11A 107.5 . . ?
C10 C11 H11B 107.5 . . ?
N3 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
C91 C92 C87 118.2(5) . . ?
C91 C92 B3 117.8(4) . . ?
C87 C92 B3 123.4(4) . . ?
C51 C56 C55 110.4(5) . . ?
C51 C56 B1 119.6(5) . . ?
C55 C56 B1 129.8(5) . . ?
C63 C68 C67 116.8(5) . . ?
C63 C68 B2 118.6(5) . . ?
C67 C68 B2 124.2(4) . . ?
C81 C86 C85 111.9(5) . . ?
C81 C86 B2 118.3(4) . . ?
C85 C86 B2 129.6(4) . . ?
C123 C128 C127 108.2(5) . . ?
C123 C128 B4 122.3(4) . . ?
C127 C128 B4 129.2(4) . . ?
C25 C26 N9 104.5(5) . . ?
C25 C26 H26A 110.8 . . ?
N9 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
N9 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
N2 C7 C8 113.8(5) . . ?
N2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C26 C25 N8 111.3(5) . . ?
C26 C25 H25A 109.4 . . ?
N8 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N8 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C84 C85 C86 128.1(5) . . ?
C84 C85 H85 116.0 . . ?
C86 C85 H85 116.0 . . ?
C66 C67 C68 124.0(6) . . ?
C66 C67 H67 118.0 . . ?
C68 C67 H67 118.0 . . ?
C103 C104 C99 111.7(5) . . ?
C103 C104 B3 120.6(4) . . ?
C99 C104 B3 127.4(4) . . ?
C83 C82 C81 125.0(5) . . ?
C83 C82 H82 117.5 . . ?
C81 C82 H82 117.5 . . ?
C88 C87 C92 123.9(5) . . ?
C88 C87 H87 118.0 . . ?
C92 C87 H87 118.0 . . ?
C86 C81 C82 121.1(5) . . ?
C86 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C75 C80 C79 112.4(5) . . ?
C75 C80 B2 120.0(5) . . ?
C79 C80 B2 127.5(5) . . ?
C56 C51 C52 121.8(5) . . ?
C56 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C49 C50 C45 112.2(5) . . ?
C49 C50 B1 122.8(5) . . ?
C45 C50 B1 124.7(4) . . ?
C46 C45 C50 126.8(6) . . ?
C46 C45 H45 116.6 . . ?
C50 C45 H45 116.6 . . ?
C101 C102 C103 125.4(5) . . ?
C101 C102 H102 117.3 . . ?
C103 C102 H102 117.3 . . ?
C104 C103 C102 121.0(5) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C80 C79 C78 126.5(6) . . ?
C80 C79 H79 116.8 . . ?
C78 C79 H79 116.8 . . ?
C105 C110 C109 112.7(5) . . ?
C105 C110 B3 122.3(5) . . ?
C109 C110 B3 124.7(4) . . ?
C108 C109 C110 127.4(5) . . ?
C108 C109 H109 116.3 . . ?
C110 C109 H109 116.3 . . ?
C80 C75 C76 121.1(6) . . ?
C80 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C133 C132 C131 116.7(6) . . ?
C133 C132 H132 121.7 . . ?
C131 C132 H132 121.7 . . ?
C132 C133 C134 121.4(6) . . ?
C132 C133 H133 119.3 . . ?
C134 C133 H133 119.3 . . ?
C121 C122 C117 112.4(5) . . ?
C121 C122 B4 123.0(5) . . ?
C117 C122 B4 124.5(4) . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C132 C131 C130 124.4(5) . . ?
C132 C131 H131 117.8 . . ?
C130 C131 H131 117.8 . . ?
C94 C93 C98 122.8(6) . . ?
C94 C93 H93 118.6 . . ?
C98 C93 H93 118.6 . . ?
C56 C55 C54 128.4(5) . . ?
C56 C55 H55 115.8 . . ?
C54 C55 H55 115.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C128 C123 C124 125.1(5) . . ?
C128 C123 H123 117.4 . . ?
C124 C123 H123 117.4 . . ?
C93 C94 C95 116.1(6) . . ?
C93 C94 H94 121.9 . . ?
C95 C94 H94 121.9 . . ?
C47 C48 C49 125.1(6) . . ?
C47 C48 H48 117.5 . . ?
C49 C48 H48 117.5 . . ?
C90 C91 C92 118.4(5) . . ?
C90 C91 H91 120.8 . . ?
C92 C91 H91 120.8 . . ?
C125 C124 C123 123.8(5) . . ?
C125 C124 H124 118.1 . . ?
C123 C124 H124 118.1 . . ?
C119 C120 C121 124.3(6) . . ?
C119 C120 H120 117.9 . . ?
C121 C120 H120 117.9 . . ?
C57 C62 C61 117.6(5) . . ?
C57 C62 B1 117.3(5) . . ?
C61 C62 B1 124.6(5) . . ?
C89 C88 C87 116.1(6) . . ?
C89 C88 H88 122.0 . . ?
C87 C88 H88 122.0 . . ?
N10 C31 C32 177.8(7) . . ?
C122 C121 C120 121.1(6) . . ?
C122 C121 H121 119.4 . . ?
C120 C121 H121 119.4 . . ?
C44 C39 C40 118.1(5) . . ?
C44 C39 B1 118.7(5) . . ?
C40 C39 B1 122.9(5) . . ?
C110 C105 C106 120.7(7) . . ?
C110 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
N5 C15 C16 178.2(11) . . ?
C129 C130 C131 117.8(6) . . ?
C129 C130 H130 121.1 . . ?
C131 C130 H130 121.1 . . ?
C128 C127 C126 127.7(5) . . ?
C128 C127 H127 116.2 . . ?
C126 C127 H127 116.2 . . ?
C104 C99 C100 127.0(5) . . ?
C104 C99 H99 116.5 . . ?
C100 C99 H99 116.5 . . ?
N6 C17 C18 179.2(8) . . ?
C91 C90 C89 121.5(5) . . ?
C91 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C129 C134 C133 119.4(4) . . ?
C129 C134 B4 118.4(5) . . ?
C133 C134 B4 121.5(5) . . ?
C130 C129 C134 120.3(6) . . ?
C130 C129 H129 119.8 . . ?
C134 C129 H129 119.8 . . ?
C125 C126 C127 122.3(5) . . ?
C125 C126 H126 118.8 . . ?
C127 C126 H126 118.8 . . ?
C118 C117 C122 126.2(5) . . ?
C118 C117 H117 116.9 . . ?
C122 C117 H117 116.9 . . ?
C119 C118 C117 119.0(6) . . ?
C119 C118 H118 120.5 . . ?
C117 C118 H118 120.5 . . ?
C126 C125 C124 112.9(6) . . ?
C126 C125 H125 123.6 . . ?
C124 C125 H125 123.6 . . ?
C69 C74 C73 118.4(5) . . ?
C69 C74 B2 118.5(5) . . ?
C73 C74 B2 122.7(4) . . ?
C100 C101 C102 117.3(6) . . ?
C100 C101 H101 121.4 . . ?
C102 C101 H101 121.4 . . ?
C66 C65 C64 121.6(5) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C41 C40 C39 122.8(7) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
N1 C5 C4 118.4(8) . . ?
N1 C5 C6 115.9(6) . . ?
C4 C5 C6 125.5(8) . . ?
C83 C84 C85 118.0(5) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
N12 C35 C36 177.1(6) . . ?
C78 C77 C76 117.3(6) . . ?
C78 C77 H77 121.3 . . ?
C76 C77 H77 121.3 . . ?
C107 C106 C105 124.8(6) . . ?
C107 C106 H106 117.6 . . ?
C105 C106 H106 117.6 . . ?
C65 C66 C67 116.6(6) . . ?
C65 C66 H66 121.7 . . ?
C67 C66 H66 121.7 . . ?
C88 C89 C90 121.8(5) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C115 C116 C111 115.5(5) . . ?
C115 C116 B4 117.6(5) . . ?
C111 C116 B4 126.9(5) . . ?
C118 C119 C120 116.9(6) . . ?
C118 C119 H119 121.5 . . ?
C120 C119 H119 121.5 . . ?
C77 C78 C79 117.7(6) . . ?
C77 C78 H78 121.2 . . ?
C79 C78 H78 121.2 . . ?
C53 C54 C55 118.1(6) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C70 C69 C74 118.9(6) . . ?
C70 C69 H69 120.5 . . ?
C74 C69 H69 120.5 . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C60 C59 C58 122.0(6) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C108 C107 C106 117.4(6) . . ?
C108 C107 H107 121.3 . . ?
C106 C107 H107 121.3 . . ?
C116 C115 C114 119.8(6) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C72 C73 C74 123.4(6) . . ?
C72 C73 H73 118.3 . . ?
C74 C73 H73 118.3 . . ?
C40 C41 C42 117.3(8) . . ?
C40 C41 H41 121.4 . . ?
C42 C41 H41 121.4 . . ?
C62 C57 C58 119.3(6) . . ?
C62 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C68 C63 C64 119.9(5) . . ?
C68 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C77 C76 C75 125.1(6) . . ?
C77 C76 H76 117.5 . . ?
C75 C76 H76 117.5 . . ?
C53 C52 C51 125.1(6) . . ?
C53 C52 H52 117.4 . . ?
C51 C52 H52 117.4 . . ?
C59 C60 C61 116.1(7) . . ?
C59 C60 H60 122.0 . . ?
C61 C60 H60 122.0 . . ?
C107 C108 C109 117.0(7) . . ?
C107 C108 H108 121.5 . . ?
C109 C108 H108 121.5 . . ?
C112 C111 C116 125.6(6) . . ?
C112 C111 H111 117.2 . . ?
C116 C111 H111 117.2 . . ?
C101 C100 C99 117.4(6) . . ?
C101 C100 H100 121.3 . . ?
C99 C100 H100 121.3 . . ?
C84 C83 C82 116.0(5) . . ?
C84 C83 H83 122.0 . . ?
C82 C83 H83 122.0 . . ?
C46 C47 C48 116.0(6) . . ?
C46 C47 H47 122.0 . . ?
C48 C47 H47 122.0 . . ?
C60 C61 C62 124.0(6) . . ?
C60 C61 H61 118.0 . . ?
C62 C61 H61 118.0 . . ?
C94 C95 C96 122.8(6) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
N11 C33 C34 178.2(7) . . ?
C72 C71 C70 122.8(6) . . ?
C72 C71 H71 118.6 . . ?
C70 C71 H71 118.6 . . ?
C57 C58 C59 121.1(6) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C54 C53 C52 116.0(6) . . ?
C54 C53 H53 122.0 . . ?
C52 C53 H53 122.0 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C43 C44 C39 119.5(7) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
C97 C96 C95 121.1(6) . . ?
C97 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C113 C112 C111 116.7(7) . . ?
C113 C112 H112 121.7 . . ?
C111 C112 H112 121.7 . . ?
C11 C10 C9 111.3(6) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C69 C70 C71 120.8(6) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C47 C46 C45 118.6(6) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
N7 C23 C22 118.2(7) . . ?
N7 C23 C24 120.5(6) . . ?
C22 C23 C24 120.8(6) . . ?
C41 C42 C43 123.1(7) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C73 C72 C71 115.6(7) . . ?
C73 C72 H72 122.2 . . ?
C71 C72 H72 122.2 . . ?
C96 C97 C98 119.1(6) . . ?
C96 C97 H97 120.5 . . ?
C98 C97 H97 120.5 . . ?
C112 C113 C114 119.8(6) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C1 C2 C3 115.5(9) . . ?
C1 C2 H2 122.2 . . ?
C3 C2 H2 122.2 . . ?
C20 C19 N7 123.2(7) . . ?
C20 C19 H19 118.4 . . ?
N7 C19 H19 118.4 . . ?
C2 C1 N1 126.5(8) . . ?
C2 C1 H1 116.8 . . ?
N1 C1 H1 116.8 . . ?
C115 C114 C113 122.7(6) . . ?
C115 C114 H114 118.6 . . ?
C113 C114 H114 118.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C22 C21 116.3(7) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C20 C21 C22 126.9(8) . . ?
C20 C21 H21 116.5 . . ?
C22 C21 H21 116.5 . . ?
C21 C20 C19 113.3(8) . . ?
C21 C20 H20 123.3 . . ?
C19 C20 H20 123.3 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C44 C43 C42 119.3(8) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N8 C24 C23 111.8(5) . . ?
N8 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N8 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C27 C28 C29 120.1(10) . . ?
C27 C28 H28A 107.3 . . ?
C29 C28 H28A 107.3 . . ?
C27 C28 H28B 107.3 . . ?
C29 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?
C28 C27 N8 108.3(9) . . ?
C28 C27 H27A 110.0 . . ?
N8 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
N8 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C37 C38 178.4(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 Ni1 N2 86.6(2) . . ?
N1 Ni1 N5 95.3(2) . . ?
N2 Ni1 N5 177.5(2) . . ?
N1 Ni1 N6 84.46(18) . . ?
N2 Ni1 N6 94.33(19) . . ?
N5 Ni1 N6 87.6(2) . . ?
N1 Ni1 N4 91.76(19) . . ?
N2 Ni1 N4 100.80(18) . . ?
N5 Ni1 N4 77.46(19) . . ?
N6 Ni1 N4 164.2(2) . . ?
N1 Ni1 N3 159.0(2) . . ?
N2 Ni1 N3 72.62(19) . . ?
N5 Ni1 N3 105.6(2) . . ?
N6 Ni1 N3 93.93(19) . . ?
N4 Ni1 N3 95.01(19) . . ?
C134 B4 C116 102.6(4) . . ?
C134 B4 C122 109.5(4) . . ?
C116 B4 C122 111.2(4) . . ?
C134 B4 C128 111.2(4) . . ?
C116 B4 C128 109.2(4) . . ?
C122 B4 C128 112.6(4) . . ?
N7 Ni2 N9 158.2(2) . . ?
N7 Ni2 N10 93.63(19) . . ?
N9 Ni2 N10 88.3(2) . . ?
N7 Ni2 N8 86.1(2) . . ?
N9 Ni2 N8 72.2(2) . . ?
N10 Ni2 N8 88.2(2) . . ?
N7 Ni2 N11 95.0(2) . . ?
N9 Ni2 N11 106.8(2) . . ?
N10 Ni2 N11 88.8(2) . . ?
N8 Ni2 N11 176.8(2) . . ?
N7 Ni2 N12 80.71(18) . . ?
N9 Ni2 N12 100.3(2) . . ?
N10 Ni2 N12 169.3(2) . . ?
N8 Ni2 N12 100.5(2) . . ?
N11 Ni2 N12 82.64(19) . . ?
C98 B3 C92 110.8(4) . . ?
C98 B3 C104 111.1(4) . . ?
C92 B3 C104 104.6(4) . . ?
C98 B3 C110 103.9(4) . . ?
C92 B3 C110 110.1(4) . . ?
C104 B3 C110 116.4(4) . . ?
C23 N7 C19 121.9(6) . . ?
C23 N7 Ni2 110.7(5) . . ?
C19 N7 Ni2 126.8(4) . . ?
C74 B2 C68 109.2(4) . . ?
C74 B2 C80 112.0(4) . . ?
C68 B2 C80 105.5(4) . . ?
C74 B2 C86 103.8(4) . . ?
C68 B2 C86 112.0(4) . . ?
C80 B2 C86 114.4(4) . . ?
C39 B1 C62 109.4(4) . . ?
C39 B1 C56 106.2(4) . . ?
C62 B1 C56 111.1(4) . . ?
C39 B1 C50 110.4(4) . . ?
C62 B1 C50 104.9(4) . . ?
C56 B1 C50 114.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C15 1.112(9) . ?
N5 Ni1 2.094(6) . ?
N2 C6 1.438(8) . ?
N2 C7 1.473(7) . ?
N2 C9 1.556(8) . ?
N2 Ni1 2.073(5) . ?
N9 C30 1.392(11) . ?
N9 C29 1.463(8) . ?
N9 C26 1.785(10) . ?
N9 Ni2 2.089(6) . ?
N4 C13 1.183(7) . ?
N4 Ni1 2.152(5) . ?
N6 C17 1.089(6) . ?
N6 Ni1 2.137(5) . ?
N10 C31 1.128(7) . ?
N10 Ni2 2.123(6) . ?
N12 C35 1.164(7) . ?
N12 Ni2 2.170(6) . ?
N3 C8 1.425(7) . ?
N3 C12 1.443(9) . ?
N3 C11 1.561(8) . ?
N3 Ni1 2.157(5) . ?
N8 C27 1.354(9) . ?
N8 C24 1.423(9) . ?
N8 C25 1.550(8) . ?
N8 Ni2 2.150(5) . ?
N1 C5 1.303(8) . ?
N1 C1 1.363(8) . ?
N1 Ni1 2.047(5) . ?
N11 C33 1.172(7) . ?
N11 Ni2 2.153(5) . ?
C8 C7 1.484(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 C28 1.431(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C9 C10 1.502(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 C5 1.511(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 C14 1.499(8) . ?
C98 C97 1.375(7) . ?
C98 C93 1.399(7) . ?
C98 B3 1.563(7) . ?
C11 C10 1.460(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C92 C91 1.362(6) . ?
C92 C87 1.397(7) . ?
C92 B3 1.575(7) . ?
C56 C51 1.370(7) . ?
C56 C55 1.439(7) . ?
C56 B1 1.715(8) . ?
C68 C63 1.332(7) . ?
C68 C67 1.410(7) . ?
C68 B2 1.583(7) . ?
C86 C81 1.377(7) . ?
C86 C85 1.454(7) . ?
C86 B2 1.715(8) . ?
C128 C123 1.352(7) . ?
C128 C127 1.388(7) . ?
C128 B4 1.723(8) . ?
C26 C25 1.469(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C85 C84 1.438(8) . ?
C85 H85 0.9300 . ?
C67 C66 1.333(8) . ?
C67 H67 0.9300 . ?
C104 C103 1.357(7) . ?
C104 C99 1.461(7) . ?
C104 B3 1.716(8) . ?
C82 C83 1.429(8) . ?
C82 C81 1.446(8) . ?
C82 H82 0.9300 . ?
C87 C88 1.330(7) . ?
C87 H87 0.9300 . ?
C81 H81 0.9300 . ?
C80 C75 1.364(7) . ?
C80 C79 1.472(7) . ?
C80 B2 1.703(7) . ?
C51 C52 1.440(8) . ?
C51 H51 0.9300 . ?
C50 C49 1.378(7) . ?
C50 C45 1.463(7) . ?
C50 B1 1.720(8) . ?
C45 C46 1.446(9) . ?
C45 H45 0.9300 . ?
C102 C101 1.424(9) . ?
C102 C103 1.430(8) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C79 C78 1.476(8) . ?
C79 H79 0.9300 . ?
C110 C105 1.375(8) . ?
C110 C109 1.482(7) . ?
C110 B3 1.717(7) . ?
C109 C108 1.441(8) . ?
C109 H109 0.9300 . ?
C75 C76 1.459(8) . ?
C75 H75 0.9300 . ?
C132 C133 1.344(7) . ?
C132 C131 1.390(9) . ?
C132 H132 0.9300 . ?
C133 C134 1.461(7) . ?
C133 H133 0.9300 . ?
C122 C121 1.390(7) . ?
C122 C117 1.480(7) . ?
C122 B4 1.699(8) . ?
C49 C48 1.438(8) . ?
C49 H49 0.9300 . ?
C131 C130 1.444(9) . ?
C131 H131 0.9300 . ?
C93 C94 1.322(8) . ?
C93 H93 0.9300 . ?
C55 C54 1.451(8) . ?
C55 H55 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C123 C124 1.444(8) . ?
C123 H123 0.9300 . ?
C94 C95 1.332(9) . ?
C94 H94 0.9300 . ?
C48 C47 1.430(9) . ?
C48 H48 0.9300 . ?
C91 C90 1.311(8) . ?
C91 H91 0.9300 . ?
C124 C125 1.375(8) . ?
C124 H124 0.9300 . ?
C120 C119 1.436(10) . ?
C120 C121 1.449(9) . ?
C120 H120 0.9300 . ?
C62 C57 1.319(7) . ?
C62 C61 1.393(7) . ?
C62 B1 1.571(7) . ?
C88 C89 1.322(9) . ?
C88 H88 0.9300 . ?
C31 C32 1.419(9) . ?
C121 H121 0.9300 . ?
C39 C44 1.354(8) . ?
C39 C40 1.429(8) . ?
C39 B1 1.569(7) . ?
C105 C106 1.445(10) . ?
C105 H105 0.9300 . ?
C15 C16 1.433(11) . ?
C130 C129 1.340(7) . ?
C130 H130 0.9300 . ?
C127 C126 1.434(7) . ?
C127 H127 0.9300 . ?
C99 C100 1.472(9) . ?
C99 H99 0.9300 . ?
C17 C18 1.405(8) . ?
C90 C89 1.402(9) . ?
C90 H90 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C134 C129 1.414(8) . ?
C134 B4 1.583(7) . ?
C129 H129 0.9300 . ?
C126 C125 1.317(8) . ?
C126 H126 0.9300 . ?
C117 C118 1.443(8) . ?
C117 H117 0.9300 . ?
C118 C119 1.357(9) . ?
C118 H118 0.9300 . ?
C125 H125 0.9300 . ?
C74 C69 1.346(7) . ?
C74 C73 1.407(8) . ?
C74 B2 1.554(7) . ?
C101 C100 1.309(9) . ?
C101 H101 0.9300 . ?
C65 C66 1.323(9) . ?
C65 C64 1.373(9) . ?
C65 H65 0.9300 . ?
C40 C41 1.310(9) . ?
C40 H40 0.9300 . ?
C5 C4 1.389(10) . ?
C84 C83 1.369(8) . ?
C84 H84 0.9300 . ?
C35 C36 1.449(8) . ?
C77 C78 1.345(9) . ?
C77 C76 1.413(9) . ?
C77 H77 0.9300 . ?
C106 C107 1.436(11) . ?
C106 H106 0.9300 . ?
C66 H66 0.9300 . ?
C89 H89 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C116 C115 1.318(7) . ?
C116 C111 1.388(8) . ?
C116 B4 1.584(7) . ?
C119 H119 0.9300 . ?
C78 H78 0.9300 . ?
C54 C53 1.330(9) . ?
C54 H54 0.9300 . ?
C69 C70 1.316(8) . ?
C69 H69 0.9300 . ?
C64 C63 1.342(7) . ?
C64 H64 0.9300 . ?
C59 C60 1.313(10) . ?
C59 C58 1.363(10) . ?
C59 H59 0.9300 . ?
C107 C108 1.372(10) . ?
C107 H107 0.9300 . ?
C115 C114 1.328(8) . ?
C115 H115 0.9300 . ?
C73 C72 1.320(8) . ?
C73 H73 0.9300 . ?
C41 C42 1.324(12) . ?
C41 H41 0.9300 . ?
C57 C58 1.335(8) . ?
C57 H57 0.9300 . ?
C63 H63 0.9300 . ?
C76 H76 0.9300 . ?
C52 C53 1.410(9) . ?
C52 H52 0.9300 . ?
C60 C61 1.328(8) . ?
C60 H60 0.9300 . ?
C108 H108 0.9300 . ?
C111 C112 1.341(8) . ?
C111 H111 0.9300 . ?
C100 H100 0.9300 . ?
C83 H83 0.9300 . ?
C47 C46 1.361(10) . ?
C47 H47 0.9300 . ?
C61 H61 0.9300 . ?
C95 C96 1.372(10) . ?
C95 H95 0.9300 . ?
C33 C34 1.482(8) . ?
C71 C72 1.334(9) . ?
C71 C70 1.380(10) . ?
C71 H71 0.9300 . ?
C58 H58 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C53 H53 0.9300 . ?
C3 C2 1.335(14) . ?
C3 C4 1.388(13) . ?
C3 H3 0.9300 . ?
C44 C43 1.337(9) . ?
C44 H44 0.9300 . ?
C96 C97 1.288(8) . ?
C96 H96 0.9300 . ?
C112 C113 1.289(9) . ?
C112 H112 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C70 H70 0.9300 . ?
C46 H46 0.9300 . ?
C23 N7 1.324(8) . ?
C23 C22 1.386(9) . ?
C23 C24 1.563(11) . ?
C42 C43 1.398(12) . ?
C42 H42 0.9300 . ?
C72 H72 0.9300 . ?
C97 H97 0.9300 . ?
C113 C114 1.379(9) . ?
C113 H113 0.9300 . ?
C4 H4 0.9300 . ?
C2 C1 1.327(10) . ?
C2 H2 0.9300 . ?
C19 C20 1.342(9) . ?
C19 N7 1.420(9) . ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C114 H114 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 C21 1.431(12) . ?
C22 H22 0.9300 . ?
C21 C20 1.337(11) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C43 H43 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C28 C27 1.342(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C37 N13 1.057(9) . ?
C37 C38 1.332(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Ni2 N7 1.981(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N3 C8 C7 -160.0(6) . . . . ?
C11 N3 C8 C7 81.6(6) . . . . ?
Ni1 N3 C8 C7 -40.4(6) . . . . ?
C30 N9 C29 C28 -169.3(11) . . . . ?
C26 N9 C29 C28 -46.2(9) . . . . ?
Ni2 N9 C29 C28 69.4(9) . . . . ?
C6 N2 C9 C10 168.8(6) . . . . ?
C7 N2 C9 C10 41.6(7) . . . . ?
Ni1 N2 C9 C10 -74.6(6) . . . . ?
C7 N2 C6 C5 -140.9(7) . . . . ?
C9 N2 C6 C5 95.9(8) . . . . ?
Ni1 N2 C6 C5 -28.8(7) . . . . ?
C8 N3 C11 C10 -48.6(8) . . . . ?
C12 N3 C11 C10 -162.5(7) . . . . ?
Ni1 N3 C11 C10 68.3(7) . . . . ?
C30 N9 C26 C25 -159.9(7) . . . . ?
C29 N9 C26 C25 77.6(7) . . . . ?
Ni2 N9 C26 C25 -34.8(6) . . . . ?
C6 N2 C7 C8 151.8(6) . . . . ?
C9 N2 C7 C8 -82.7(6) . . . . ?
Ni1 N2 C7 C8 40.9(6) . . . . ?
N3 C8 C7 N2 0.6(8) . . . . ?
N9 C26 C25 N8 -3.4(7) . . . . ?
C27 N8 C25 C26 -87.9(8) . . . . ?
C24 N8 C25 C26 159.2(7) . . . . ?
Ni2 N8 C25 C26 40.2(7) . . . . ?
C81 C86 C85 C84 1.6(8) . . . . ?
B2 C86 C85 C84 -172.4(5) . . . . ?
C63 C68 C67 C66 2.4(9) . . . . ?
B2 C68 C67 C66 174.5(6) . . . . ?
C91 C92 C87 C88 0.0(9) . . . . ?
B3 C92 C87 C88 -171.1(6) . . . . ?
C85 C86 C81 C82 -2.1(7) . . . . ?
B2 C86 C81 C82 172.7(5) . . . . ?
C83 C82 C81 C86 1.2(9) . . . . ?
C55 C56 C51 C52 -1.2(7) . . . . ?
B1 C56 C51 C52 -177.3(5) . . . . ?
C49 C50 C45 C46 0.3(9) . . . . ?
B1 C50 C45 C46 174.7(6) . . . . ?
C99 C104 C103 C102 -3.5(7) . . . . ?
B3 C104 C103 C102 -178.4(4) . . . . ?
C101 C102 C103 C104 2.0(9) . . . . ?
C75 C80 C79 C78 -1.1(7) . . . . ?
B2 C80 C79 C78 -176.5(5) . . . . ?
C105 C110 C109 C108 1.1(8) . . . . ?
B3 C110 C109 C108 174.7(5) . . . . ?
C79 C80 C75 C76 0.8(7) . . . . ?
B2 C80 C75 C76 176.6(4) . . . . ?
C131 C132 C133 C134 0.0(8) . . . . ?
C45 C50 C49 C48 0.2(8) . . . . ?
B1 C50 C49 C48 -174.4(5) . . . . ?
C133 C132 C131 C130 0.9(9) . . . . ?
C97 C98 C93 C94 0.4(9) . . . . ?
B3 C98 C93 C94 -168.4(6) . . . . ?
C51 C56 C55 C54 1.6(8) . . . . ?
B1 C56 C55 C54 177.2(5) . . . . ?
C127 C128 C123 C124 0.7(8) . . . . ?
B4 C128 C123 C124 -173.4(5) . . . . ?
C98 C93 C94 C95 0.6(9) . . . . ?
C50 C49 C48 C47 -1.0(10) . . . . ?
C87 C92 C91 C90 -0.1(9) . . . . ?
B3 C92 C91 C90 171.5(5) . . . . ?
C128 C123 C124 C125 -1.1(10) . . . . ?
C92 C87 C88 C89 0.9(10) . . . . ?
C117 C122 C121 C120 1.7(7) . . . . ?
B4 C122 C121 C120 -178.3(5) . . . . ?
C119 C120 C121 C122 0.5(9) . . . . ?
C109 C110 C105 C106 -1.9(9) . . . . ?
B3 C110 C105 C106 -175.7(6) . . . . ?
C132 C131 C130 C129 -0.7(9) . . . . ?
C123 C128 C127 C126 -0.8(8) . . . . ?
B4 C128 C127 C126 172.8(5) . . . . ?
C103 C104 C99 C100 1.7(9) . . . . ?
B3 C104 C99 C100 176.2(6) . . . . ?
C92 C91 C90 C89 -0.6(10) . . . . ?
C132 C133 C134 C129 -1.0(8) . . . . ?
C132 C133 C134 B4 169.1(5) . . . . ?
C131 C130 C129 C134 -0.4(9) . . . . ?
C133 C134 C129 C130 1.2(8) . . . . ?
B4 C134 C129 C130 -169.3(5) . . . . ?
C128 C127 C126 C125 1.3(10) . . . . ?
C121 C122 C117 C118 -1.9(7) . . . . ?
B4 C122 C117 C118 178.1(4) . . . . ?
C122 C117 C118 C119 -0.3(7) . . . . ?
C127 C126 C125 C124 -1.4(9) . . . . ?
C123 C124 C125 C126 1.4(10) . . . . ?
C103 C102 C101 C100 2.1(10) . . . . ?
C44 C39 C40 C41 -1.3(10) . . . . ?
B1 C39 C40 C41 -174.5(6) . . . . ?
C1 N1 C5 C4 -1.5(9) . . . . ?
Ni1 N1 C5 C4 169.4(5) . . . . ?
C1 N1 C5 C6 174.0(6) . . . . ?
Ni1 N1 C5 C6 -15.2(7) . . . . ?
N2 C6 C5 N1 32.4(10) . . . . ?
N2 C6 C5 C4 -152.6(7) . . . . ?
C86 C85 C84 C83 0.0(9) . . . . ?
C110 C105 C106 C107 0.7(12) . . . . ?
C64 C65 C66 C67 -0.5(11) . . . . ?
C68 C67 C66 C65 -0.9(10) . . . . ?
C87 C88 C89 C90 -1.7(10) . . . . ?
C91 C90 C89 C88 1.6(11) . . . . ?
C117 C118 C119 C120 2.6(8) . . . . ?
C121 C120 C119 C118 -2.8(9) . . . . ?
C76 C77 C78 C79 0.4(9) . . . . ?
C80 C79 C78 C77 0.5(9) . . . . ?
C56 C55 C54 C53 -0.3(9) . . . . ?
C73 C74 C69 C70 1.1(9) . . . . ?
B2 C74 C69 C70 -172.2(6) . . . . ?
C66 C65 C64 C63 0.3(11) . . . . ?
C105 C106 C107 C108 1.6(12) . . . . ?
C111 C116 C115 C114 0.1(8) . . . . ?
B4 C116 C115 C114 179.1(5) . . . . ?
C69 C74 C73 C72 0.5(10) . . . . ?
B2 C74 C73 C72 173.5(6) . . . . ?
C39 C40 C41 C42 1.6(12) . . . . ?
C61 C62 C57 C58 2.1(9) . . . . ?
B1 C62 C57 C58 174.5(6) . . . . ?
C67 C68 C63 C64 -2.5(8) . . . . ?
B2 C68 C63 C64 -175.0(5) . . . . ?
C65 C64 C63 C68 1.3(10) . . . . ?
C78 C77 C76 C75 -0.7(9) . . . . ?
C80 C75 C76 C77 0.0(9) . . . . ?
C56 C51 C52 C53 -0.3(9) . . . . ?
C58 C59 C60 C61 0.3(11) . . . . ?
C106 C107 C108 C109 -2.4(9) . . . . ?
C110 C109 C108 C107 1.2(9) . . . . ?
C115 C116 C111 C112 0.0(10) . . . . ?
B4 C116 C111 C112 -179.0(6) . . . . ?
C102 C101 C100 C99 -3.7(10) . . . . ?
C104 C99 C100 C101 2.1(11) . . . . ?
C85 C84 C83 C82 -1.0(8) . . . . ?
C81 C82 C83 C84 0.5(9) . . . . ?
C49 C48 C47 C46 1.3(11) . . . . ?
C59 C60 C61 C62 1.3(11) . . . . ?
C57 C62 C61 C60 -2.6(10) . . . . ?
B1 C62 C61 C60 -174.4(6) . . . . ?
C93 C94 C95 C96 -2.6(10) . . . . ?
C62 C57 C58 C59 -0.6(11) . . . . ?
C60 C59 C58 C57 -0.7(12) . . . . ?
C55 C54 C53 C52 -1.2(9) . . . . ?
C51 C52 C53 C54 1.6(10) . . . . ?
C40 C39 C44 C43 0.8(10) . . . . ?
B1 C39 C44 C43 174.3(7) . . . . ?
C94 C95 C96 C97 3.8(12) . . . . ?
C116 C111 C112 C113 0.6(12) . . . . ?
N3 C11 C10 C9 -43.6(9) . . . . ?
N2 C9 C10 C11 43.8(8) . . . . ?
C74 C69 C70 C71 -2.1(10) . . . . ?
C72 C71 C70 C69 1.7(12) . . . . ?
C48 C47 C46 C45 -0.8(10) . . . . ?
C50 C45 C46 C47 0.1(11) . . . . ?
C40 C41 C42 C43 -1.6(14) . . . . ?
C74 C73 C72 C71 -1.0(11) . . . . ?
C70 C71 C72 C73 -0.1(12) . . . . ?
C95 C96 C97 C98 -2.6(11) . . . . ?
C93 C98 C97 C96 0.6(9) . . . . ?
B3 C98 C97 C96 169.8(6) . . . . ?
C111 C112 C113 C114 -1.1(11) . . . . ?
C2 C3 C4 C5 2.0(13) . . . . ?
N1 C5 C4 C3 0.0(11) . . . . ?
C6 C5 C4 C3 -175.0(8) . . . . ?
C4 C3 C2 C1 -2.2(13) . . . . ?
C3 C2 C1 N1 0.6(12) . . . . ?
C5 N1 C1 C2 1.3(10) . . . . ?
Ni1 N1 C1 C2 -167.4(6) . . . . ?
C116 C115 C114 C113 -0.6(10) . . . . ?
C112 C113 C114 C115 1.2(11) . . . . ?
N7 C23 C22 C21 -1.6(11) . . . . ?
C24 C23 C22 C21 -173.0(8) . . . . ?
C23 C22 C21 C20 -0.2(13) . . . . ?
C22 C21 C20 C19 0.7(13) . . . . ?
N7 C19 C20 C21 0.5(12) . . . . ?
C39 C44 C43 C42 -0.7(12) . . . . ?
C41 C42 C43 C44 1.1(14) . . . . ?
C27 N8 C24 C23 97.0(8) . . . . ?
C25 N8 C24 C23 -144.2(7) . . . . ?
Ni2 N8 C24 C23 -21.3(9) . . . . ?
N7 C23 C24 N8 25.8(12) . . . . ?
C22 C23 C24 N8 -163.0(7) . . . . ?
N9 C29 C28 C27 -48.8(12) . . . . ?
C29 C28 C27 N8 48.0(11) . . . . ?
C24 N8 C27 C28 170.8(8) . . . . ?
C25 N8 C27 C28 52.1(9) . . . . ?
Ni2 N8 C27 C28 -75.9(8) . . . . ?
C129 C134 B4 C116 85.1(6) . . . . ?
C133 C134 B4 C116 -85.1(6) . . . . ?
C129 C134 B4 C122 -156.6(5) . . . . ?
C133 C134 B4 C122 33.1(6) . . . . ?
C129 C134 B4 C128 -31.5(6) . . . . ?
C133 C134 B4 C128 158.2(4) . . . . ?
C115 C116 B4 C134 154.7(5) . . . . ?
C111 C116 B4 C134 -26.4(7) . . . . ?
C115 C116 B4 C122 37.7(6) . . . . ?
C111 C116 B4 C122 -143.4(5) . . . . ?
C115 C116 B4 C128 -87.3(6) . . . . ?
C111 C116 B4 C128 91.7(6) . . . . ?
C121 C122 B4 C134 111.9(5) . . . . ?
C117 C122 B4 C134 -68.1(6) . . . . ?
C121 C122 B4 C116 -135.5(5) . . . . ?
C117 C122 B4 C116 44.6(6) . . . . ?
C121 C122 B4 C128 -12.4(6) . . . . ?
C117 C122 B4 C128 167.6(4) . . . . ?
C123 C128 B4 C134 -52.8(7) . . . . ?
C127 C128 B4 C134 134.5(5) . . . . ?
C123 C128 B4 C116 -165.3(5) . . . . ?
C127 C128 B4 C116 21.9(7) . . . . ?
C123 C128 B4 C122 70.6(6) . . . . ?
C127 C128 B4 C122 -102.2(6) . . . . ?
C97 C98 B3 C92 152.4(5) . . . . ?
C93 C98 B3 C92 -39.0(7) . . . . ?
C97 C98 B3 C104 36.5(7) . . . . ?
C93 C98 B3 C104 -154.8(5) . . . . ?
C97 C98 B3 C110 -89.4(6) . . . . ?
C93 C98 B3 C110 79.3(6) . . . . ?
C91 C92 B3 C98 153.1(5) . . . . ?
C87 C92 B3 C98 -35.8(7) . . . . ?
C91 C92 B3 C104 -87.2(5) . . . . ?
C87 C92 B3 C104 83.9(6) . . . . ?
C91 C92 B3 C110 38.7(6) . . . . ?
C87 C92 B3 C110 -150.2(5) . . . . ?
C103 C104 B3 C98 -156.5(5) . . . . ?
C99 C104 B3 C98 29.5(7) . . . . ?
C103 C104 B3 C92 83.9(5) . . . . ?
C99 C104 B3 C92 -90.1(6) . . . . ?
C103 C104 B3 C110 -37.9(6) . . . . ?
C99 C104 B3 C110 148.1(5) . . . . ?
C105 C110 B3 C98 99.5(6) . . . . ?
C109 C110 B3 C98 -73.5(6) . . . . ?
C105 C110 B3 C92 -141.8(5) . . . . ?
C109 C110 B3 C92 45.2(6) . . . . ?
C105 C110 B3 C104 -23.0(7) . . . . ?
C109 C110 B3 C104 164.0(4) . . . . ?
C22 C23 N7 C19 2.9(10) . . . . ?
C24 C23 N7 C19 174.3(7) . . . . ?
C22 C23 N7 Ni2 174.5(5) . . . . ?
C24 C23 N7 Ni2 -14.1(8) . . . . ?
C20 C19 N7 C23 -2.4(11) . . . . ?
C20 C19 N7 Ni2 -172.6(6) . . . . ?
C69 C74 B2 C68 -151.0(5) . . . . ?
C73 C74 B2 C68 35.9(7) . . . . ?
C69 C74 B2 C80 -34.6(7) . . . . ?
C73 C74 B2 C80 152.4(5) . . . . ?
C69 C74 B2 C86 89.4(5) . . . . ?
C73 C74 B2 C86 -83.6(6) . . . . ?
C63 C68 B2 C74 -154.2(5) . . . . ?
C67 C68 B2 C74 33.9(7) . . . . ?
C63 C68 B2 C80 85.3(6) . . . . ?
C67 C68 B2 C80 -86.6(6) . . . . ?
C63 C68 B2 C86 -39.8(6) . . . . ?
C67 C68 B2 C86 148.3(5) . . . . ?
C75 C80 B2 C74 151.1(5) . . . . ?
C79 C80 B2 C74 -33.8(7) . . . . ?
C75 C80 B2 C68 -90.2(5) . . . . ?
C79 C80 B2 C68 84.9(6) . . . . ?
C75 C80 B2 C86 33.3(6) . . . . ?
C79 C80 B2 C86 -151.6(5) . . . . ?
C81 C86 B2 C74 -79.3(5) . . . . ?
C85 C86 B2 C74 94.4(5) . . . . ?
C81 C86 B2 C68 163.0(5) . . . . ?
C85 C86 B2 C68 -23.3(7) . . . . ?
C81 C86 B2 C80 43.0(6) . . . . ?
C85 C86 B2 C80 -143.3(5) . . . . ?
C44 C39 B1 C62 146.8(6) . . . . ?
C40 C39 B1 C62 -40.0(7) . . . . ?
C44 C39 B1 C56 -93.2(6) . . . . ?
C40 C39 B1 C56 80.0(6) . . . . ?
C44 C39 B1 C50 31.8(7) . . . . ?
C40 C39 B1 C50 -155.0(5) . . . . ?
C57 C62 B1 C39 161.4(5) . . . . ?
C61 C62 B1 C39 -26.8(7) . . . . ?
C57 C62 B1 C56 44.4(7) . . . . ?
C61 C62 B1 C56 -143.8(5) . . . . ?
C57 C62 B1 C50 -80.2(6) . . . . ?
C61 C62 B1 C50 91.6(6) . . . . ?
C51 C56 B1 C39 78.0(6) . . . . ?
C55 C56 B1 C39 -97.3(6) . . . . ?
C51 C56 B1 C62 -163.1(5) . . . . ?
C55 C56 B1 C62 21.7(7) . . . . ?
C51 C56 B1 C50 -44.3(6) . . . . ?
C55 C56 B1 C50 140.4(5) . . . . ?
C49 C50 B1 C39 -140.8(5) . . . . ?
C45 C50 B1 C39 45.3(6) . . . . ?
C49 C50 B1 C62 101.4(5) . . . . ?
C45 C50 B1 C62 -72.4(6) . . . . ?
C49 C50 B1 C56 -20.8(6) . . . . ?
C45 C50 B1 C56 165.4(5) . . . . ?
