#------------------------------------------------------------------------------
#$Date: 2022-05-19 01:58:32 +0300 (Thu, 19 May 2022) $
#$Revision: 275528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710285.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_7710285
loop_
_publ_author_name
'Yang, Luming'
'Oppenheim, Julius'
'Dinca, Mircea'
_publ_section_title
;
 Strong Magnetic Exchange Coupling in a Radical-Bridged Trinuclear Nickel
 Complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01337A
_journal_year                    2022
_chemical_formula_moiety         'C167 H145 B3 Cl4 N24 Ni3'
_chemical_formula_sum            'C167 H145 B3 Cl4 N24 Ni3'
_chemical_formula_weight         2838.42
_chemical_name_common
'Trinickel 2,3,6,7,10,11-hexaiminotriphenylene cluster'
_chemical_name_systematic
'Trinickel 2,3,6,7,10,11-hexaiminotriphenylene cluster'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.088(2)
_cell_angle_beta                 99.793(2)
_cell_angle_gamma                91.711(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9935(6)
_cell_length_b                   18.2318(8)
_cell_length_c                   30.6238(13)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.28
_cell_volume                     7480.1(6)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            397208
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.068
_diffrn_reflns_theta_min         1.388
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2964
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1851
_refine_ls_number_reflns         47922
_refine_ls_number_restraints     2976
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0491
_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)+(0.0571P)²+6.7072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36576
_reflns_number_total             47922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01337a2.cif
_cod_data_source_block           Ni3HITP
_cod_database_code               7710285
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.995
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
Ni1A Ni 0.93742(2) 0.48701(2) 0.28230(2) 0.01821(5) Uani 1 1 d . U . . .
Ni3A Ni 0.42685(2) 0.83506(2) 0.10496(2) 0.02034(5) Uani 1 1 d . U . . .
Ni2A Ni 0.36015(2) 0.79474(2) 0.44385(2) 0.01883(5) Uani 1 1 d . U . . .
C2I C 0.1211(2) 0.84516(19) 0.09762(11) 0.0626(8) Uani 1 1 d D U . . .
H2IA H 0.111737 0.887141 0.082063 0.075 Uiso 1 1 calc R U . . .
H2IB H 0.191108 0.835941 0.101737 0.075 Uiso 1 1 calc R U . . .
Cl04 Cl 0.08838(6) 0.87220(4) 0.15085(3) 0.0640(2) Uani 1 1 d D U . . .
Cl05 Cl 0.05517(7) 0.76479(6) 0.06315(3) 0.0731(2) Uani 1 1 d D U . . .
C1J C -0.1701(7) 0.8290(6) 0.3107(4) 0.086(5) Uani 0.569(9) 1 d D U P A 1
H1JA H -0.236072 0.842343 0.315646 0.103 Uiso 0.569(9) 1 calc R U P A 1
H1JB H -0.173401 0.776301 0.292530 0.103 Uiso 0.569(9) 1 calc R U P A 1
Cl06 Cl -0.08348(14) 0.84298(11) 0.36538(6) 0.0444(6) Uani 0.569(9) 1 d D U P A
1
Cl07 Cl -0.1126(3) 0.89808(17) 0.28176(6) 0.0642(8) Uani 0.569(9) 1 d D U P A 1
C1I C -0.1720(16) 0.8393(13) 0.3187(5) 0.115(8) Uani 0.431(9) 1 d D U P A 2
H1IA H -0.207966 0.880662 0.333840 0.138 Uiso 0.431(9) 1 calc R U P A 2
H1IB H -0.220047 0.795214 0.307485 0.138 Uiso 0.431(9) 1 calc R U P A 2
Cl6A Cl -0.1088(7) 0.8203(6) 0.3561(3) 0.127(2) Uani 0.431(9) 1 d D U P A 2
Cl7A Cl -0.1578(5) 0.8618(5) 0.27578(13) 0.084(2) Uani 0.431(9) 1 d D U P A 2
C1 C 0.80116(12) 0.58908(9) 0.25931(6) 0.0200(3) Uani 1 1 d . U . . .
N1 N 0.86920(11) 0.54877(9) 0.24270(5) 0.0233(3) Uani 1 1 d . U . . .
H301 H 0.883369 0.549258 0.215845 0.028 Uiso 1 1 calc R U . . .
B1 B 1.06403(13) 0.34945(11) 0.26976(6) 0.0187(3) Uani 1 1 d D U . . .
H201 H 1.1036(14) 0.3029(10) 0.2641(7) 0.022 Uiso 1 1 d D U . . .
C2 C 0.78857(12) 0.58114(9) 0.30431(5) 0.0196(3) Uani 1 1 d . U . . .
N2 N 0.85062(11) 0.53740(9) 0.32221(5) 0.0226(3) Uani 1 1 d . U . . .
H402 H 0.852762 0.531380 0.350064 0.027 Uiso 1 1 calc R U . . .
B2 B 0.25431(13) 0.81468(11) 0.52617(6) 0.0195(3) Uani 1 1 d D U . . .
H202 H 0.2237(15) 0.8212(12) 0.5552(6) 0.023 Uiso 1 1 d D U . . .
C3C C 0.22002(13) 0.95590(11) 0.03859(6) 0.0257(3) Uani 1 1 d . U . . .
C3 C 0.71631(12) 0.62076(10) 0.32478(6) 0.0217(3) Uani 1 1 d . U . . .
H3 H 0.707963 0.616162 0.354213 0.026 Uiso 1 1 calc R U . . .
N3 N 0.45088(11) 0.71935(9) 0.41925(5) 0.0235(3) Uani 1 1 d . U . . .
H3A H 0.463806 0.679254 0.430078 0.028 Uiso 1 1 calc R U . . .
B3 B 0.31539(14) 0.83727(12) 0.00869(6) 0.0224(3) Uani 1 1 d D U . . .
H203 H 0.2787(15) 0.8356(13) -0.0242(6) 0.027 Uiso 1 1 d D U . . .
C4C C 0.22971(14) 1.00835(12) 0.07997(6) 0.0291(4) Uani 1 1 d . U . . .
H4C H 0.195053 1.052312 0.086676 0.035 Uiso 1 1 calc R U . . .
C4 C 0.65717(12) 0.66628(9) 0.30294(5) 0.0192(3) Uani 1 1 d . U . . .
N4 N 0.40673(11) 0.84509(8) 0.40023(5) 0.0225(3) Uani 1 1 d . U . . .
H4 H 0.392044 0.891032 0.398420 0.027 Uiso 1 1 calc R U . . .
N5 N 0.43744(12) 0.86553(9) 0.17062(5) 0.0248(3) Uani 1 1 d . U . . .
H305 H 0.408857 0.904707 0.183794 0.030 Uiso 1 1 calc R U . . .
C5C C 0.30146(13) 0.98283(10) 0.10985(6) 0.0238(3) Uani 1 1 d . U . . .
C5 C 0.67055(12) 0.67500(9) 0.25864(5) 0.0190(3) Uani 1 1 d . U . . .
C6 C 0.74274(12) 0.63832(10) 0.23849(6) 0.0213(3) Uani 1 1 d . U . . .
H6 H 0.753365 0.646333 0.210043 0.026 Uiso 1 1 calc R U . . .
N6 N 0.52100(11) 0.76092(9) 0.12351(5) 0.0229(3) Uani 1 1 d . U . . .
H306 H 0.547282 0.728668 0.103755 0.028 Uiso 1 1 calc R U . . .
N7 N 1.05092(10) 0.47302(8) 0.24639(5) 0.0192(3) Uani 1 1 d . U . . .
C7 C 0.48932(11) 0.73430(10) 0.38590(6) 0.0196(3) Uani 1 1 d . U . . .
C8 C 0.46183(12) 0.80516(9) 0.37370(5) 0.0193(3) Uani 1 1 d . U . . .
N8 N 1.08868(10) 0.40385(8) 0.24034(5) 0.0187(3) Uani 1 1 d . U . . .
C8C C 0.24578(13) 0.69532(11) -0.00395(6) 0.0263(3) Uani 1 1 d . U . . .
C9 C 0.48920(12) 0.82038(9) 0.33438(5) 0.0201(3) Uani 1 1 d . U . . .
H9 H 0.469969 0.865161 0.325460 0.024 Uiso 1 1 calc R U . . .
N9 N 1.03554(10) 0.45507(8) 0.33402(5) 0.0193(3) Uani 1 1 d . U . . .
C9C C 0.24705(15) 0.64577(12) 0.02438(6) 0.0298(4) Uani 1 1 d . U . . .
H9C H 0.218993 0.595364 0.016407 0.036 Uiso 1 1 calc R U . . .
C10 C 0.54374(12) 0.77173(9) 0.30806(5) 0.0187(3) Uani 1 1 d . U . . .
N10 N 1.08639(10) 0.39324(8) 0.32048(5) 0.0188(3) Uani 1 1 d . U . . .
C10C C 0.29786(14) 0.68480(11) 0.06701(6) 0.0263(3) Uani 1 1 d . U . . .
C11 C 0.58375(12) 0.70826(9) 0.32470(6) 0.0194(3) Uani 1 1 d . U . . .
N11 N 0.88710(10) 0.37795(8) 0.25799(5) 0.0199(3) Uani 1 1 d . U . . .
C014 C 0.20182(12) 0.90943(10) 0.38492(6) 0.0220(3) Uani 1 1 d . U . . .
N14 N 0.36355(10) 0.84303(8) 0.54178(5) 0.0197(3) Uani 1 1 d . U . . .
C14C C 0.57668(14) 0.86149(13) -0.00154(7) 0.0336(4) Uani 1 1 d . U . . .
H14C H 0.630853 0.866298 -0.015890 0.040 Uiso 1 1 calc R U . . .
C14 C 0.53963(12) 0.76492(10) 0.16747(5) 0.0202(3) Uani 1 1 d . U . . .
C13 C 0.49072(12) 0.82353(10) 0.19474(6) 0.0215(3) Uani 1 1 d . U . . .
N13 N 0.42211(10) 0.83755(8) 0.50979(5) 0.0205(3) Uani 1 1 d . U . . .
C13C C 0.47926(14) 0.85960(12) -0.02060(6) 0.0276(4) Uani 1 1 d . U . . .
C12 C 0.55294(12) 0.68945(10) 0.36139(6) 0.0220(3) Uani 1 1 d . U . . .
H12 H 0.574747 0.645438 0.370525 0.026 Uiso 1 1 calc R U . . .
N12 N 0.95364(10) 0.32425(8) 0.25738(5) 0.0188(3) Uani 1 1 d . U . . .
C15 C 0.59952(12) 0.71813(10) 0.18997(6) 0.0213(3) Uani 1 1 d . U . . .
H15 H 0.635049 0.682345 0.172790 0.026 Uiso 1 1 calc R U . . .
N15 N 0.24248(10) 0.86045(8) 0.45369(5) 0.0203(3) Uani 1 1 d . U . . .
C15C C 0.57879(13) 0.85485(12) 0.04329(7) 0.0281(4) Uani 1 1 d . U . . .
C16 C 0.60744(12) 0.72328(9) 0.23598(5) 0.0191(3) Uani 1 1 d . U . . .
N16 N 0.20565(10) 0.85999(8) 0.49231(5) 0.0193(3) Uani 1 1 d . U . . .
C18 C 0.49976(13) 0.82757(10) 0.24136(6) 0.0220(3) Uani 1 1 d . U . . .
H18 H 0.468982 0.865948 0.259348 0.026 Uiso 1 1 calc R U . . .
N18 N 0.24585(10) 0.73098(8) 0.50064(5) 0.0195(3) Uani 1 1 d . U . . .
C17 C 0.55236(12) 0.77728(9) 0.26251(5) 0.0193(3) Uani 1 1 d . U . . .
N17 N 0.27818(10) 0.71205(8) 0.46015(5) 0.0206(3) Uani 1 1 d . U . . .
C01F C 1.20931(12) 0.33380(10) 0.19787(6) 0.0214(3) Uani 1 1 d . U . . .
N19 N 0.33392(11) 0.91868(9) 0.08810(5) 0.0221(3) Uani 1 1 d . U . . .
C01H C 0.06307(12) 0.90325(10) 0.52777(6) 0.0207(3) Uani 1 1 d . U . . .
C01R C 0.10324(13) 0.71738(11) 0.56655(6) 0.0256(3) Uani 1 1 d . U . . .
H01R H 0.077070 0.749220 0.547560 0.031 Uiso 1 1 calc R U . . .
C01S C 0.95468(13) 0.18271(10) 0.24539(6) 0.0227(3) Uani 1 1 d . U . . .
C01U C 0.36795(13) 0.90553(11) 0.62396(6) 0.0251(3) Uani 1 1 d . U . . .
C01V C 1.20494(12) 0.31327(10) 0.35603(6) 0.0222(3) Uani 1 1 d . U . . .
C01X C 1.16465(14) 0.26081(10) 0.18255(6) 0.0259(3) Uani 1 1 d . U . . .
H01X H 1.096954 0.252426 0.181679 0.031 Uiso 1 1 calc R U . . .
C01Z C 0.17426(13) 0.66909(10) 0.55362(6) 0.0225(3) Uani 1 1 d . U . . .
C020 C 0.34225(13) 1.01692(10) 0.15831(6) 0.0244(3) Uani 1 1 d . U . . .
N20 N 0.28357(11) 0.90224(9) 0.04422(5) 0.0225(3) Uani 1 1 d . U . . .
C023 C 0.28562(13) 0.59769(11) 0.40069(6) 0.0249(3) Uani 1 1 d . U . . .
N23 N 0.32687(11) 0.75487(9) 0.06482(5) 0.0238(3) Uani 1 1 d . U . . .
N22 N 0.42663(11) 0.85074(9) 0.01167(5) 0.0226(3) Uani 1 1 d . U . . .
N21 N 0.48784(11) 0.84791(9) 0.05089(5) 0.0235(3) Uani 1 1 d . U . . .
C025 C 1.01702(12) 0.54078(10) 0.40687(6) 0.0213(3) Uani 1 1 d . U . . .
N24 N 0.29438(11) 0.76115(9) 0.02112(5) 0.0231(3) Uani 1 1 d . U . . .
C027 C 0.23621(13) 0.97955(11) 0.38095(6) 0.0253(3) Uani 1 1 d . U . . .
H027 H 0.244084 1.021592 0.406406 0.030 Uiso 1 1 calc R U . . .
C028 C 1.07049(13) 0.59042(10) 0.22034(6) 0.0234(3) Uani 1 1 d . U . . .
C029 C 1.26391(13) 0.29746(10) 0.32295(6) 0.0249(3) Uani 1 1 d . U . . .
H029 H 1.259687 0.325469 0.300122 0.030 Uiso 1 1 calc R U . . .
C02A C 1.21325(14) 0.27179(10) 0.38978(6) 0.0267(3) Uani 1 1 d . U . . .
H02A H 1.173479 0.281558 0.412395 0.032 Uiso 1 1 calc R U . . .
C02B C 0.58458(12) 0.88582(10) 0.50432(6) 0.0230(3) Uani 1 1 d . U . . .
C02C C 0.44230(14) 1.03424(11) 0.17174(6) 0.0274(4) Uani 1 1 d . U . . .
H02C H 0.483305 1.025286 0.149615 0.033 Uiso 1 1 calc R U . . .
C02D C 1.02537(14) 0.17233(11) 0.28113(6) 0.0265(3) Uani 1 1 d . U . . .
H02D H 1.046409 0.212978 0.306928 0.032 Uiso 1 1 calc R U . . .
C02E C -0.03517(12) 0.87832(10) 0.51564(6) 0.0238(3) Uani 1 1 d . U . . .
H02E H -0.063738 0.860633 0.484383 0.029 Uiso 1 1 calc R U . . .
C02H C 0.07065(14) 0.71898(12) 0.60724(6) 0.0293(4) Uani 1 1 d . U . . .
H02H H 0.023180 0.752609 0.616194 0.035 Uiso 1 1 calc R U . . .
C02I C 0.10320(13) 0.93196(11) 0.57380(6) 0.0256(3) Uani 1 1 d . U . . .
H02I H 0.169299 0.951046 0.582401 0.031 Uiso 1 1 calc R U . . .
C02K C 0.70815(13) 0.38215(11) 0.24590(6) 0.0270(4) Uani 1 1 d . U . . .
C02L C 0.32013(15) 0.85009(12) 0.63886(6) 0.0295(4) Uani 1 1 d . U . . .
H02L H 0.315532 0.798978 0.622220 0.035 Uiso 1 1 calc R U . . .
C02M C 1.02290(14) 0.61134(10) 0.39656(6) 0.0267(3) Uani 1 1 d . U . . .
H02M H 1.051272 0.617047 0.371351 0.032 Uiso 1 1 calc R U . . .
C02O C 0.72452(14) 0.89967(12) 0.45098(7) 0.0316(4) Uani 1 1 d . U . . .
H02O H 0.770763 0.904380 0.432195 0.038 Uiso 1 1 calc R U . . .
C02P C 0.61689(13) 0.95664(11) 0.50051(7) 0.0269(4) Uani 1 1 d . U . . .
H02P H 0.591696 1.000675 0.516332 0.032 Uiso 1 1 calc R U . . .
C02Q C 0.19797(14) 0.68297(12) -0.05199(6) 0.0295(4) Uani 1 1 d . U . . .
C02R C 0.25918(14) 0.98850(11) 0.33982(6) 0.0274(4) Uani 1 1 d . U . . .
H02R H 0.282686 1.036605 0.337440 0.033 Uiso 1 1 calc R U . . .
C02V C -0.09151(14) 0.87920(12) 0.54898(7) 0.0292(4) Uani 1 1 d . U . . .
H02V H -0.158275 0.861917 0.540476 0.035 Uiso 1 1 calc R U . . .
C02W C 0.62557(13) 0.82208(11) 0.48238(7) 0.0281(4) Uani 1 1 d . U . . .
H02W H 0.605673 0.773620 0.485628 0.034 Uiso 1 1 calc R U . . .
C02X C 0.43286(14) 0.86802(11) -0.06598(6) 0.0273(4) Uani 1 1 d . U . . .
C02Y C 0.28267(14) 1.03197(11) 0.19103(6) 0.0275(4) Uani 1 1 d . U . . .
H02Y H 0.214371 1.021048 0.182192 0.033 Uiso 1 1 calc R U . . .
C030 C 0.26246(14) 0.62925(12) 0.36312(6) 0.0304(4) Uani 1 1 d . U . . .
H030 H 0.233907 0.676365 0.366446 0.036 Uiso 1 1 calc R U . . .
C031 C -0.05030(15) 0.90531(12) 0.59469(7) 0.0315(4) Uani 1 1 d . U . . .
H031 H -0.088351 0.904477 0.617504 0.038 Uiso 1 1 calc R U . . .
C032 C 0.20909(14) 0.62080(11) 0.58110(6) 0.0276(4) Uani 1 1 d . U . . .
H032 H 0.255945 0.586553 0.572187 0.033 Uiso 1 1 calc R U . . .
C033 C 1.32876(14) 0.24102(11) 0.32320(7) 0.0314(4) Uani 1 1 d . U . . .
H033 H 1.367435 0.229977 0.300175 0.038 Uiso 1 1 calc R U . . .
C034 C 1.05494(14) 0.64219(11) 0.25931(7) 0.0281(4) Uani 1 1 d . U . . .
H034 H 1.061917 0.627815 0.287573 0.034 Uiso 1 1 calc R U . . .
C035 C 0.92434(15) 0.12234(11) 0.20782(7) 0.0309(4) Uani 1 1 d . U . . .
H035 H 0.876762 0.128786 0.183131 0.037 Uiso 1 1 calc R U . . .
C036 C 0.15328(14) 0.95433(13) -0.00470(7) 0.0316(4) Uani 1 1 d . U . . .
C037 C 0.97565(13) 0.53329(11) 0.44415(6) 0.0260(3) Uani 1 1 d . U . . .
H037 H 0.972007 0.485723 0.451776 0.031 Uiso 1 1 calc R U . . .
C038 C 0.04637(15) 0.93260(12) 0.60707(6) 0.0301(4) Uani 1 1 d . U . . .
H038 H 0.073966 0.951797 0.638328 0.036 Uiso 1 1 calc R U . . .
C039 C 0.24798(15) 0.92784(12) 0.30250(6) 0.0310(4) Uani 1 1 d . U . . .
H039 H 0.263924 0.934205 0.274581 0.037 Uiso 1 1 calc R U . . .
C03A C 1.27970(15) 0.21627(11) 0.39021(7) 0.0332(4) Uani 1 1 d . U . . .
H03A H 1.285680 0.188889 0.413389 0.040 Uiso 1 1 calc R U . . .
C3A C 1.15413(12) 0.40013(10) 0.21178(5) 0.0196(3) Uani 1 1 d . U . . .
C03B C 0.19047(16) 0.84856(12) 0.34706(7) 0.0321(4) Uani 1 1 d . U . . .
H03B H 0.166878 0.800384 0.349294 0.039 Uiso 1 1 calc R U . . .
C3B C 0.21420(12) 0.66759(10) 0.51176(6) 0.0212(3) Uani 1 1 d . U . . .
C03D C 0.69531(14) 0.82875(12) 0.45578(7) 0.0312(4) Uani 1 1 d . U . . .
H03D H 0.722825 0.785063 0.440973 0.037 Uiso 1 1 calc R U . . .
C03E C 0.68759(14) 0.42818(12) 0.21545(8) 0.0325(4) Uani 1 1 d . U . . .
H03E H 0.730899 0.432705 0.195295 0.039 Uiso 1 1 calc R U . . .
C03F C 0.98737(16) 0.67354(11) 0.42305(7) 0.0338(4) Uani 1 1 d . U . . .
H03F H 0.992151 0.721542 0.416053 0.041 Uiso 1 1 calc R U . . .
C03G C 0.45728(15) 0.82285(13) -0.10532(7) 0.0326(4) Uani 1 1 d . U . . .
H03G H 0.505188 0.787453 -0.102847 0.039 Uiso 1 1 calc R U . . .
C03H C 0.10707(16) 0.67186(12) 0.63467(7) 0.0324(4) Uani 1 1 d . U . . .
H03H H 0.085003 0.673430 0.662513 0.039 Uiso 1 1 calc R U . . .
C03I C 0.48232(15) 1.06457(12) 0.21739(7) 0.0317(4) Uani 1 1 d . U . . .
H03I H 0.550540 1.075824 0.226362 0.038 Uiso 1 1 calc R U . . .
C03J C 0.27911(17) 0.86920(15) 0.67798(7) 0.0383(5) Uani 1 1 d . U . . .
H03J H 0.245474 0.831265 0.687465 0.046 Uiso 1 1 calc R U . . .
C03K C 0.31856(14) 0.65847(12) 0.10976(7) 0.0297(4) Uani 1 1 d . U . . .
C03L C 1.21956(16) 0.20038(11) 0.16856(7) 0.0338(4) Uani 1 1 d . U . . .
H03L H 1.189230 0.150686 0.158249 0.041 Uiso 1 1 calc R U . . .
C03M C 0.34229(15) 0.88202(13) -0.15181(7) 0.0333(4) Uani 1 1 d . U . . .
H03M H 0.311487 0.886916 -0.181045 0.040 Uiso 1 1 calc R U . . .
C03N C 0.55866(17) 0.61644(13) 0.50938(9) 0.0441(6) Uani 1 1 d . U . . .
H03C H 0.498765 0.596660 0.486881 0.053 Uiso 1 1 calc R U . . .
H03K H 0.572173 0.669614 0.508429 0.053 Uiso 1 1 calc R U . . .
C03O C 0.41134(16) 0.82971(14) -0.14825(7) 0.0361(4) Uani 1 1 d . U . . .
H03O H 0.427383 0.798570 -0.174985 0.043 Uiso 1 1 calc R U . . .
C03P C 0.31792(15) 0.92725(12) -0.11294(7) 0.0307(4) Uani 1 1 d . U . . .
H03P H 0.270040 0.962643 -0.115557 0.037 Uiso 1 1 calc R U . . .
C03Q C 1.30856(14) 0.34524(11) 0.19829(8) 0.0317(4) Uani 1 1 d . U . . .
H03Q H 1.339222 0.394841 0.208292 0.038 Uiso 1 1 calc R U . . .
C03R C 0.21345(17) 0.85775(13) 0.30590(7) 0.0365(4) Uani 1 1 d . U . . .
H03R H 0.205415 0.815978 0.280279 0.044 Uiso 1 1 calc R U . . .
C03S C 0.24387(17) 0.70453(12) -0.08472(7) 0.0340(4) Uani 1 1 d . U . . .
H03S H 0.307932 0.728059 -0.076253 0.041 Uiso 1 1 calc R U . . .
C03T C 0.42281(17) 1.07835(12) 0.24972(7) 0.0346(4) Uani 1 1 d . U . . .
H03T H 0.450386 1.098364 0.280904 0.042 Uiso 1 1 calc R U . . .
C03U C 0.37678(15) 0.97994(12) 0.64983(7) 0.0322(4) Uani 1 1 d . U . . .
H03U H 0.409971 1.018224 0.640444 0.039 Uiso 1 1 calc R U . . .
C03V C 1.06323(16) 0.61310(12) 0.17952(7) 0.0329(4) Uani 1 1 d . U . . .
H03V H 1.074481 0.578702 0.152854 0.039 Uiso 1 1 calc R U . . .
C03W C 0.32715(15) 0.52869(11) 0.39510(7) 0.0317(4) Uani 1 1 d . U . . .
H03W H 0.342272 0.506287 0.420361 0.038 Uiso 1 1 calc R U . . .
C03X C 1.06518(16) 0.10309(12) 0.27929(7) 0.0324(4) Uani 1 1 d . U . . .
H03X H 1.114028 0.096851 0.303553 0.039 Uiso 1 1 calc R U . . .
C03Y C 0.17548(16) 0.62255(12) 0.62160(7) 0.0323(4) Uani 1 1 d . U . . .
H03Y H 0.199745 0.589690 0.640270 0.039 Uiso 1 1 calc R U . . .
C03Z C 0.73972(17) 0.88995(15) 0.15936(9) 0.0442(5) Uani 1 1 d . U . . .
H03Z H 0.738616 0.915848 0.189889 0.053 Uiso 1 1 calc R U . . .
C040 C 0.36366(15) 0.92068(11) -0.07020(7) 0.0290(4) Uani 1 1 d . U . . .
H040 H 0.347696 0.952320 -0.043608 0.035 Uiso 1 1 calc R U . . .
C042 C 0.66311(14) 0.85506(13) 0.07988(7) 0.0328(4) Uani 1 1 d . U . . .
C043 C 0.66256(15) 0.89285(12) 0.12469(7) 0.0341(4) Uani 1 1 d . U . . .
H043 H 0.608833 0.920981 0.131711 0.041 Uiso 1 1 calc R U . . .
C044 C 1.33706(16) 0.20092(11) 0.35691(8) 0.0353(4) Uani 1 1 d . U . . .
H044 H 1.382006 0.162926 0.357220 0.042 Uiso 1 1 calc R U . . .
C045 C 0.32302(17) 1.06301(12) 0.23669(7) 0.0331(4) Uani 1 1 d . U . . .
H045 H 0.282174 1.073614 0.258819 0.040 Uiso 1 1 calc R U . . .
C046 C 0.94499(16) 0.66524(12) 0.45965(7) 0.0365(5) Uani 1 1 d . U . . .
H046 H 0.919708 0.707362 0.477379 0.044 Uiso 1 1 calc R U . . .
C047 C 0.32345(16) 0.52365(14) 0.31576(7) 0.0390(5) Uani 1 1 d . U . . .
H047 H 0.336516 0.498502 0.286873 0.047 Uiso 1 1 calc R U . . .
C049 C 0.28107(15) 0.59186(14) 0.32062(7) 0.0371(5) Uani 1 1 d . U . . .
H049 H 0.264589 0.613316 0.295045 0.044 Uiso 1 1 calc R U . . .
C04A C 0.33701(17) 0.99817(14) 0.68938(7) 0.0413(5) Uani 1 1 d . U . . .
H04A H 0.344219 1.048711 0.707059 0.050 Uiso 1 1 calc R U . . .
C4A C 1.15858(12) 0.46818(10) 0.19929(6) 0.0219(3) Uani 1 1 d . U . . .
H4A H 1.197760 0.482154 0.179603 0.026 Uiso 1 1 calc R U . . .
C04B C 1.02943(16) 0.71434(12) 0.25710(8) 0.0360(4) Uani 1 1 d . U . . .
H04B H 1.016833 0.748649 0.283516 0.043 Uiso 1 1 calc R U . . .
C4B C 0.22756(13) 0.60635(10) 0.47777(6) 0.0240(3) Uani 1 1 d . U . . .
H4B H 0.213669 0.554479 0.476434 0.029 Uiso 1 1 calc R U . . .
C04C C 0.93963(15) 0.59579(13) 0.47023(7) 0.0339(4) Uani 1 1 d . U . . .
H04C H 0.911193 0.590440 0.495481 0.041 Uiso 1 1 calc R U . . .
C04D C 0.96350(18) 0.05271(12) 0.20638(8) 0.0396(5) Uani 1 1 d . U . . .
H04D H 0.942048 0.011681 0.180859 0.048 Uiso 1 1 calc R U . . .
C04E C 0.34685(17) 0.49199(12) 0.35274(8) 0.0384(5) Uani 1 1 d . U . . .
H04E H 0.376336 0.445260 0.349353 0.046 Uiso 1 1 calc R U . . .
C04F C 0.28718(17) 0.94324(15) 0.70306(7) 0.0421(5) Uani 1 1 d . U . . .
H04F H 0.258620 0.956248 0.729537 0.051 Uiso 1 1 calc R U . . .
C04H C 0.09888(15) 0.88833(15) -0.02986(7) 0.0384(5) Uani 1 1 d . U . . .
H04H H 0.104145 0.843197 -0.019314 0.046 Uiso 1 1 calc R U . . .
C04I C 0.30218(16) 0.70232(13) 0.15080(7) 0.0355(4) Uani 1 1 d . U . . .
H04I H 0.276596 0.750216 0.151696 0.043 Uiso 1 1 calc R U . . .
C04J C 0.35447(19) 0.58741(13) 0.10900(8) 0.0406(5) Uani 1 1 d . U . . .
H04J H 0.364802 0.556200 0.081078 0.049 Uiso 1 1 calc R U . . .
C04K C 1.03386(18) 0.04299(12) 0.24214(8) 0.0379(5) Uani 1 1 d . U . . .
H04K H 1.060392 -0.004592 0.241150 0.045 Uiso 1 1 calc R U . . .
C04L C 0.60362(15) 0.46782(13) 0.21433(9) 0.0411(5) Uani 1 1 d . U . . .
H04L H 0.590013 0.499093 0.193410 0.049 Uiso 1 1 calc R U . . .
C04M C 0.64250(15) 0.37418(16) 0.27397(8) 0.0424(5) Uani 1 1 d . U . . .
H04M H 0.654191 0.341297 0.294042 0.051 Uiso 1 1 calc R U . . .
C04N C 0.14302(18) 1.02027(15) -0.02039(8) 0.0446(5) Uani 1 1 d . U . . .
H04N H 0.178609 1.065818 -0.003224 0.054 Uiso 1 1 calc R U . . .
C04O C 0.03662(17) 0.88884(19) -0.07061(8) 0.0502(6) Uani 1 1 d . U . . .
H04O H -0.000007 0.843775 -0.087830 0.060 Uiso 1 1 calc R U . . .
C04Q C 1.31876(18) 0.21239(13) 0.16960(9) 0.0424(5) Uani 1 1 d . U . . .
H04Q H 1.356074 0.170919 0.160271 0.051 Uiso 1 1 calc R U . . .
C04R C 1.02233(19) 0.73634(13) 0.21615(9) 0.0423(5) Uani 1 1 d . U . . .
H04R H 1.005650 0.785931 0.214612 0.051 Uiso 1 1 calc R U . . .
C04S C 0.32296(17) 0.67668(15) 0.19078(8) 0.0415(5) Uani 1 1 d . U . . .
H04S H 0.311779 0.707201 0.218743 0.050 Uiso 1 1 calc R U . . .
C04T C 1.36283(16) 0.28466(13) 0.18421(9) 0.0424(5) Uani 1 1 d . U . . .
H04T H 1.430361 0.292939 0.184620 0.051 Uiso 1 1 calc R U . . .
C04V C 0.10498(18) 0.64762(17) -0.06536(8) 0.0488(6) Uani 1 1 d . U . . .
H04V H 0.073040 0.632371 -0.043534 0.059 Uiso 1 1 calc R U . . .
C04W C 0.35970(18) 0.60710(16) 0.18970(8) 0.0462(6) Uani 1 1 d . U . . .
H04W H 0.374421 0.589978 0.217008 0.055 Uiso 1 1 calc R U . . .
C04X C 0.81778(19) 0.8493(2) 0.14918(10) 0.0605(8) Uani 1 1 d . U . . .
H04X H 0.870698 0.847363 0.172766 0.073 Uiso 1 1 calc R U . . .
C04Y C 0.1958(2) 0.69154(15) -0.12959(7) 0.0474(6) Uani 1 1 d . U . . .
H04Y H 0.226847 0.706807 -0.151690 0.057 Uiso 1 1 calc R U . . .
C04Z C 1.03956(19) 0.68597(13) 0.17768(9) 0.0439(5) Uani 1 1 d . U . . .
H04Z H 1.035195 0.701259 0.149781 0.053 Uiso 1 1 calc R U . . .
C050 C 0.54101(16) 0.46171(15) 0.24326(10) 0.0490(6) Uani 1 1 d . U . . .
H050 H 0.485046 0.489956 0.243053 0.059 Uiso 1 1 calc R U . . .
C051 C 0.02792(18) 0.9540(2) -0.08600(9) 0.0564(7) Uani 1 1 d . U . . .
H051 H -0.014526 0.953699 -0.113774 0.068 Uiso 1 1 calc R U . . .
C052 C 0.46566(18) 0.6609(2) 0.57768(11) 0.0605(8) Uani 1 1 d . U . . .
H052 H 0.430807 0.693004 0.561195 0.073 Uiso 1 1 calc R U . . .
C053 C 0.55887(17) 0.41465(19) 0.27275(10) 0.0550(7) Uani 1 1 d . U . . .
H053 H 0.514367 0.409644 0.292296 0.066 Uiso 1 1 calc R U . . .
C054 C 0.3751(2) 0.56233(16) 0.14917(9) 0.0497(6) Uani 1 1 d . U . . .
H054 H 0.399897 0.514233 0.148546 0.060 Uiso 1 1 calc R U . . .
C055 C 0.0806(2) 1.01950(19) -0.06124(9) 0.0569(7) Uani 1 1 d . U . . .
H055 H 0.074416 1.064403 -0.071993 0.068 Uiso 1 1 calc R U . . .
C056 C 0.5387(2) 0.61478(15) 0.55893(10) 0.0524(7) Uani 1 1 d . U . . .
H05A H 0.520510 0.561730 0.558580 0.063 Uiso 1 1 calc R U . . .
H05B H 0.601068 0.629497 0.580525 0.063 Uiso 1 1 calc R U . . .
C057 C 0.74245(17) 0.81464(19) 0.06989(10) 0.0540(7) Uani 1 1 d . U . . .
H057 H 0.744352 0.789271 0.039353 0.065 Uiso 1 1 calc R U . . .
C058 C 0.1034(2) 0.6567(2) -0.14228(8) 0.0628(8) Uani 1 1 d . U . . .
H058 H 0.070922 0.648046 -0.173050 0.075 Uiso 1 1 calc R U . . .
C059 C 0.0584(2) 0.6344(2) -0.11056(9) 0.0678(9) Uani 1 1 d . U . . .
H059 H -0.005103 0.609847 -0.119513 0.081 Uiso 1 1 calc R U . . .
C05A C 0.6376(2) 0.57403(17) 0.49569(10) 0.0566(7) Uani 1 1 d . U . . .
H05C H 0.624062 0.520539 0.495970 0.068 Uiso 1 1 calc R U . . .
H05D H 0.697799 0.593395 0.518032 0.068 Uiso 1 1 calc R U . . .
C5A C 1.09313(12) 0.51233(9) 0.22175(6) 0.0197(3) Uani 1 1 d . U . . .
C05B C 0.8195(2) 0.8114(2) 0.10493(11) 0.0710(10) Uani 1 1 d . U . . .
H05E H 0.873168 0.783060 0.098225 0.085 Uiso 1 1 calc R U . . .
C5B C 0.26589(12) 0.63684(10) 0.44571(6) 0.0227(3) Uani 1 1 d . U . . .
C05C C 0.6538(3) 0.57838(19) 0.44816(11) 0.0643(8) Uani 1 1 d . U . . .
H05F H 0.595855 0.556320 0.425603 0.096 Uiso 1 1 calc R U . . .
H05G H 0.709968 0.550318 0.440941 0.096 Uiso 1 1 calc R U . . .
H05H H 0.665959 0.631290 0.447482 0.096 Uiso 1 1 calc R U . . .
C05E C 0.4474(2) 0.6564(2) 0.62284(12) 0.0647(8) Uani 1 1 d . U . . .
H05I H 0.396646 0.689963 0.631200 0.097 Uiso 1 1 calc R U . . .
H05J H 0.507262 0.671841 0.645409 0.097 Uiso 1 1 calc R U . . .
H05K H 0.425932 0.604367 0.622059 0.097 Uiso 1 1 calc R U . . .
C05F C 0.6457(4) 0.5850(2) 0.05962(17) 0.0951(13) Uani 1 1 d . U . . .
H05L H 0.675790 0.636568 0.073763 0.114 Uiso 1 1 calc R U . . .
H05M H 0.590539 0.577006 0.074821 0.114 Uiso 1 1 calc R U . . .
C05G C 0.7185(4) 0.5297(3) 0.06792(15) 0.0989(14) Uani 1 1 d . U . . .
H05N H 0.687702 0.478122 0.054400 0.119 Uiso 1 1 calc R U . . .
H05O H 0.772577 0.536713 0.051853 0.119 Uiso 1 1 calc R U . . .
C05J C 0.5290(4) 0.6347(3) -0.0016(2) 0.1212(19) Uani 1 1 d . U . . .
H05P H 0.554955 0.686872 0.014109 0.145 Uiso 1 1 calc R U . . .
H05Q H 0.470402 0.623309 0.010476 0.145 Uiso 1 1 calc R U . . .
C05K C 0.6057(3) 0.5793(3) 0.00790(18) 0.0998(14) Uani 1 1 d . U . . .
H05R H 0.660916 0.588088 -0.007077 0.120 Uiso 1 1 calc R U . . .
H05S H 0.577051 0.527292 -0.006279 0.120 Uiso 1 1 calc R U . . .
C05L C 0.7594(5) 0.5354(3) 0.11663(15) 0.133(2) Uani 1 1 d . U . . .
H05T H 0.799087 0.492689 0.119344 0.199 Uiso 1 1 calc R U . . .
H05U H 0.706298 0.534508 0.133668 0.199 Uiso 1 1 calc R U . . .
H05V H 0.799953 0.582751 0.129069 0.199 Uiso 1 1 calc R U . . .
C05M C 0.5005(4) 0.6285(4) -0.0550(3) 0.163(3) Uani 1 1 d . U . . .
H05W H 0.559538 0.633940 -0.067532 0.244 Uiso 1 1 calc R U . . .
H05X H 0.457961 0.668474 -0.060413 0.244 Uiso 1 1 calc R U . . .
H05Y H 0.466343 0.579110 -0.069960 0.244 Uiso 1 1 calc R U . . .
C8A C 0.90664(12) 0.25439(10) 0.24753(6) 0.0211(3) Uani 1 1 d . U . . .
C9A C 0.80774(13) 0.26388(10) 0.24180(6) 0.0242(3) Uani 1 1 d . U . . .
H9A H 0.756527 0.225345 0.234760 0.029 Uiso 1 1 calc R U . . .
C8B C 0.12221(12) 0.89660(10) 0.49157(6) 0.0200(3) Uani 1 1 d . U . . .
C10A C 0.79853(12) 0.34152(10) 0.24844(6) 0.0224(3) Uani 1 1 d . U . . .
C9B C 0.10515(13) 0.92189(10) 0.45165(6) 0.0226(3) Uani 1 1 d . U . . .
H9B H 0.052501 0.949399 0.441672 0.027 Uiso 1 1 calc R U . . .
C10B C 0.18212(12) 0.89823(10) 0.42919(6) 0.0211(3) Uani 1 1 d . U . . .
C13A C 1.13789(12) 0.37430(9) 0.35777(6) 0.0195(3) Uani 1 1 d . U . . .
C14A C 1.11921(12) 0.42475(10) 0.39605(6) 0.0213(3) Uani 1 1 d . U . . .
H14A H 1.144141 0.425404 0.427001 0.026 Uiso 1 1 calc R U . . .
C13B C 0.41026(13) 0.88785(10) 0.58213(6) 0.0221(3) Uani 1 1 d . U . . .
C15A C 1.05599(12) 0.47463(9) 0.37973(5) 0.0196(3) Uani 1 1 d . U . . .
C14B C 0.50086(13) 0.91193(10) 0.57554(6) 0.0252(3) Uani 1 1 d . U . . .
H14B H 0.549589 0.944233 0.597414 0.030 Uiso 1 1 calc R U . . .
C300 C 0.68625(14) 0.96318(12) 0.47352(7) 0.0310(4) Uani 1 1 d . U . . .
H300 H 0.707213 1.011634 0.470661 0.037 Uiso 1 1 calc R U . . .
C15B C 0.50551(12) 0.87882(10) 0.53011(6) 0.0221(3) Uani 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N2 Ni1A N1 80.16(6) . . ?
N2 Ni1A N11 108.14(6) . . ?
N1 Ni1A N11 109.23(6) . . ?
N2 Ni1A N7 159.48(6) . . ?
N1 Ni1A N7 92.38(6) . . ?
N11 Ni1A N7 92.36(6) . . ?
N2 Ni1A N9 96.25(6) . . ?
N1 Ni1A N9 161.47(6) . . ?
N11 Ni1A N9 89.20(6) . . ?
N7 Ni1A N9 84.74(5) . . ?
N5 Ni3A N23 122.94(7) . . ?
N5 Ni3A N6 80.46(6) . . ?
N23 Ni3A N6 94.80(6) . . ?
N5 Ni3A N21 144.81(7) . . ?
N23 Ni3A N21 92.12(6) . . ?
N6 Ni3A N21 94.95(6) . . ?
N5 Ni3A N19 97.53(6) . . ?
N23 Ni3A N19 88.79(6) . . ?
N6 Ni3A N19 176.41(6) . . ?
N21 Ni3A N19 84.98(6) . . ?
N4 Ni2A N3 80.13(6) . . ?
N4 Ni2A N13 114.76(6) . . ?
N3 Ni2A N13 105.00(6) . . ?
N4 Ni2A N17 152.77(6) . . ?
N3 Ni2A N17 91.47(6) . . ?
N13 Ni2A N17 92.41(6) . . ?
N4 Ni2A N15 96.46(6) . . ?
N3 Ni2A N15 165.34(6) . . ?
N13 Ni2A N15 89.41(6) . . ?
N17 Ni2A N15 85.14(6) . . ?
Cl05 C2I Cl04 113.39(16) . . ?
Cl05 C2I H2IA 108.9 . . ?
Cl04 C2I H2IA 108.9 . . ?
Cl05 C2I H2IB 108.9 . . ?
Cl04 C2I H2IB 108.9 . . ?
H2IA C2I H2IB 107.7 . . ?
Cl06 C1J Cl07 101.5(5) . . ?
Cl06 C1J H1JA 111.5 . . ?
Cl07 C1J H1JA 111.5 . . ?
Cl06 C1J H1JB 111.5 . . ?
Cl07 C1J H1JB 111.5 . . ?
H1JA C1J H1JB 109.3 . . ?
Cl6A C1I Cl7A 135.1(17) . . ?
Cl6A C1I H1IA 103.4 . . ?
Cl7A C1I H1IA 103.4 . . ?
Cl6A C1I H1IB 103.4 . . ?
Cl7A C1I H1IB 103.4 . . ?
H1IA C1I H1IB 105.2 . . ?
N1 C1 C6 127.07(15) . . ?
N1 C1 C2 114.18(14) . . ?
C6 C1 C2 118.74(14) . . ?
C1 N1 Ni1A 115.57(11) . . ?
C1 N1 H301 122.2 . . ?
Ni1A N1 H301 122.2 . . ?
N8 B1 N10 108.08(14) . . ?
N8 B1 N12 109.85(13) . . ?
N10 B1 N12 107.85(13) . . ?
N8 B1 H201 109.9(12) . . ?
N10 B1 H201 111.7(12) . . ?
N12 B1 H201 109.4(12) . . ?
N2 C2 C3 126.97(15) . . ?
N2 C2 C1 114.30(14) . . ?
C3 C2 C1 118.71(14) . . ?
C2 N2 Ni1A 115.59(11) . . ?
C2 N2 H402 122.2 . . ?
Ni1A N2 H402 122.2 . . ?
N18 B2 N16 107.59(13) . . ?
N18 B2 N14 109.55(13) . . ?
N16 B2 N14 108.85(13) . . ?
N18 B2 H202 110.4(12) . . ?
N16 B2 H202 113.1(12) . . ?
N14 B2 H202 107.4(12) . . ?
N20 C3C C4C 107.56(15) . . ?
N20 C3C C036 123.85(17) . . ?
C4C C3C C036 128.58(17) . . ?
C4 C3 C2 121.57(15) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C7 N3 Ni2A 114.95(12) . . ?
C7 N3 H3A 122.5 . . ?
Ni2A N3 H3A 122.5 . . ?
N20 B3 N22 107.45(15) . . ?
N20 B3 N24 109.03(14) . . ?
N22 B3 N24 109.03(14) . . ?
N20 B3 H203 111.4(13) . . ?
N22 B3 H203 110.3(13) . . ?
N24 B3 H203 109.6(13) . . ?
C3C C4C C5C 105.56(16) . . ?
C3C C4C H4C 127.2 . . ?
C5C C4C H4C 127.2 . . ?
C3 C4 C5 119.72(14) . . ?
C3 C4 C11 121.26(14) . . ?
C5 C4 C11 118.97(14) . . ?
C8 N4 Ni2A 115.56(12) . . ?
C8 N4 H4 122.2 . . ?
Ni2A N4 H4 122.2 . . ?
C13 N5 Ni3A 116.14(12) . . ?
C13 N5 H305 121.9 . . ?
Ni3A N5 H305 121.9 . . ?
N19 C5C C4C 110.10(16) . . ?
N19 C5C C020 120.53(15) . . ?
C4C C5C C020 129.36(16) . . ?
C6 C5 C4 119.68(14) . . ?
C6 C5 C16 121.24(14) . . ?
C4 C5 C16 119.08(14) . . ?
C5 C6 C1 121.47(15) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C14 N6 Ni3A 114.34(11) . . ?
C14 N6 H306 122.8 . . ?
Ni3A N6 H306 122.8 . . ?
C5A N7 N8 107.09(13) . . ?
C5A N7 Ni1A 136.14(11) . . ?
N8 N7 Ni1A 116.25(10) . . ?
N3 C7 C12 126.65(15) . . ?
N3 C7 C8 114.57(14) . . ?
C12 C7 C8 118.78(14) . . ?
N4 C8 C9 127.53(15) . . ?
N4 C8 C7 114.21(14) . . ?
C9 C8 C7 118.07(14) . . ?
C3A N8 N7 109.49(13) . . ?
C3A N8 B1 130.92(13) . . ?
N7 N8 B1 118.98(13) . . ?
N24 C8C C9C 107.61(16) . . ?
N24 C8C C02Q 124.34(17) . . ?
C9C C8C C02Q 128.00(18) . . ?
C10 C9 C8 121.97(15) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C15A N9 N10 106.88(13) . . ?
C15A N9 Ni1A 136.22(11) . . ?
N10 N9 Ni1A 116.43(10) . . ?
C8C C9C C10C 106.19(17) . . ?
C8C C9C H9C 126.9 . . ?
C10C C9C H9C 126.9 . . ?
C9 C10 C17 121.82(14) . . ?
C9 C10 C11 119.04(14) . . ?
C17 C10 C11 118.75(14) . . ?
C13A N10 N9 109.75(13) . . ?
C13A N10 B1 130.53(14) . . ?
N9 N10 B1 118.68(13) . . ?
N23 C10C C9C 109.42(16) . . ?
N23 C10C C03K 122.13(16) . . ?
C9C C10C C03K 128.45(18) . . ?
C12 C11 C10 119.36(14) . . ?
C12 C11 C4 120.82(15) . . ?
C10 C11 C4 119.82(14) . . ?
C10A N11 N12 107.10(14) . . ?
C10A N11 Ni1A 134.19(12) . . ?
N12 N11 Ni1A 117.62(11) . . ?
C027 C014 C03B 118.83(16) . . ?
C027 C014 C10B 120.88(16) . . ?
C03B C014 C10B 120.22(16) . . ?
C13B N14 N13 109.68(14) . . ?
C13B N14 B2 129.76(14) . . ?
N13 N14 B2 119.13(13) . . ?
C13C C14C C15C 105.76(16) . . ?
C13C C14C H14C 127.1 . . ?
C15C C14C H14C 127.1 . . ?
N6 C14 C15 126.75(15) . . ?
N6 C14 C13 114.53(14) . . ?
C15 C14 C13 118.72(14) . . ?
N5 C13 C18 127.28(15) . . ?
N5 C13 C14 114.28(14) . . ?
C18 C13 C14 118.35(14) . . ?
C15B N13 N14 107.24(14) . . ?
C15B N13 Ni2A 133.30(12) . . ?
N14 N13 Ni2A 117.55(10) . . ?
N22 C13C C14C 107.50(16) . . ?
N22 C13C C02X 122.18(16) . . ?
C14C C13C C02X 130.28(17) . . ?
C11 C12 C7 121.55(15) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C8A N12 N11 109.73(13) . . ?
C8A N12 B1 130.83(14) . . ?
N11 N12 B1 119.34(13) . . ?
C16 C15 C14 121.73(15) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C10B N15 N16 106.71(13) . . ?
C10B N15 Ni2A 136.78(11) . . ?
N16 N15 Ni2A 115.92(10) . . ?
N21 C15C C14C 109.76(16) . . ?
N21 C15C C042 120.55(16) . . ?
C14C C15C C042 129.69(17) . . ?
C15 C16 C17 119.57(14) . . ?
C15 C16 C5 120.85(14) . . ?
C17 C16 C5 119.57(14) . . ?
C8B N16 N15 109.85(13) . . ?
C8B N16 B2 130.30(14) . . ?
N15 N16 B2 119.55(13) . . ?
C17 C18 C13 122.41(15) . . ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
C3B N18 N17 109.83(14) . . ?
C3B N18 B2 131.51(14) . . ?
N17 N18 B2 118.59(13) . . ?
C18 C17 C10 121.32(14) . . ?
C18 C17 C16 118.80(14) . . ?
C10 C17 C16 119.45(14) . . ?
C5B N17 N18 107.12(14) . . ?
C5B N17 Ni2A 134.02(11) . . ?
N18 N17 Ni2A 116.81(11) . . ?
C03Q C01F C01X 119.32(16) . . ?
C03Q C01F C3A 118.52(16) . . ?
C01X C01F C3A 122.11(15) . . ?
C5C N19 N20 106.70(14) . . ?
C5C N19 Ni3A 137.66(12) . . ?
N20 N19 Ni3A 115.26(11) . . ?
C02E C01H C02I 119.15(15) . . ?
C02E C01H C8B 118.86(15) . . ?
C02I C01H C8B 121.98(16) . . ?
C02H C01R C01Z 120.13(18) . . ?
C02H C01R H01R 119.9 . . ?
C01Z C01R H01R 119.9 . . ?
C035 C01S C02D 119.00(17) . . ?
C035 C01S C8A 119.07(16) . . ?
C02D C01S C8A 121.81(16) . . ?
C02L C01U C03U 118.78(18) . . ?
C02L C01U C13B 122.11(17) . . ?
C03U C01U C13B 119.11(18) . . ?
C029 C01V C02A 118.74(16) . . ?
C029 C01V C13A 122.07(15) . . ?
C02A C01V C13A 119.14(16) . . ?
C03L C01X C01F 119.84(18) . . ?
C03L C01X H01X 120.1 . . ?
C01F C01X H01X 120.1 . . ?
C032 C01Z C01R 119.04(16) . . ?
C032 C01Z C3B 118.76(16) . . ?
C01R C01Z C3B 122.19(16) . . ?
C02Y C020 C02C 119.19(17) . . ?
C02Y C020 C5C 121.30(17) . . ?
C02C C020 C5C 119.51(16) . . ?
C3C N20 N19 110.08(14) . . ?
C3C N20 B3 130.46(15) . . ?
N19 N20 B3 118.74(14) . . ?
C03W C023 C030 118.99(17) . . ?
C03W C023 C5B 120.48(17) . . ?
C030 C023 C5B 120.53(17) . . ?
C10C N23 N24 107.11(14) . . ?
C10C N23 Ni3A 133.62(12) . . ?
N24 N23 Ni3A 117.40(11) . . ?
C13C N22 N21 109.80(14) . . ?
C13C N22 B3 130.87(15) . . ?
N21 N22 B3 119.09(13) . . ?
C15C N21 N22 107.18(14) . . ?
C15C N21 Ni3A 135.20(12) . . ?
N22 N21 Ni3A 117.62(11) . . ?
C037 C025 C02M 119.20(16) . . ?
C037 C025 C15A 119.66(16) . . ?
C02M C025 C15A 121.12(16) . . ?
C8C N24 N23 109.68(15) . . ?
C8C N24 B3 131.64(15) . . ?
N23 N24 B3 118.67(14) . . ?
C014 C027 C02R 120.39(17) . . ?
C014 C027 H027 119.8 . . ?
C02R C027 H027 119.8 . . ?
C03V C028 C034 119.05(17) . . ?
C03V C028 C5A 119.82(17) . . ?
C034 C028 C5A 121.13(16) . . ?
C033 C029 C01V 120.57(18) . . ?
C033 C029 H029 119.7 . . ?
C01V C029 H029 119.7 . . ?
C03A C02A C01V 120.26(18) . . ?
C03A C02A H02A 119.9 . . ?
C01V C02A H02A 119.9 . . ?
C02P C02B C02W 118.96(17) . . ?
C02P C02B C15B 119.94(16) . . ?
C02W C02B C15B 121.08(16) . . ?
C03I C02C C020 120.33(18) . . ?
C03I C02C H02C 119.8 . . ?
C020 C02C H02C 119.8 . . ?
C03X C02D C01S 120.53(18) . . ?
C03X C02D H02D 119.7 . . ?
C01S C02D H02D 119.7 . . ?
C02V C02E C01H 120.44(17) . . ?
C02V C02E H02E 119.8 . . ?
C01H C02E H02E 119.8 . . ?
C03H C02H C01R 120.30(19) . . ?
C03H C02H H02H 119.9 . . ?
C01R C02H H02H 119.9 . . ?
C038 C02I C01H 120.09(17) . . ?
C038 C02I H02I 120.0 . . ?
C01H C02I H02I 120.0 . . ?
C04M C02K C03E 119.02(18) . . ?
C04M C02K C10A 119.98(18) . . ?
C03E C02K C10A 121.00(17) . . ?
C03J C02L C01U 120.5(2) . . ?
C03J C02L H02L 119.8 . . ?
C01U C02L H02L 119.8 . . ?
C03F C02M C025 120.40(18) . . ?
C03F C02M H02M 119.8 . . ?
C025 C02M H02M 119.8 . . ?
C300 C02O C03D 119.93(18) . . ?
C300 C02O H02O 120.0 . . ?
C03D C02O H02O 120.0 . . ?
C02B C02P C300 120.21(18) . . ?
C02B C02P H02P 119.9 . . ?
C300 C02P H02P 119.9 . . ?
C04V C02Q C03S 118.91(19) . . ?
C04V C02Q C8C 118.95(19) . . ?
C03S C02Q C8C 122.14(18) . . ?
C039 C02R C027 120.42(18) . . ?
C039 C02R H02R 119.8 . . ?
C027 C02R H02R 119.8 . . ?
C031 C02V C02E 120.05(18) . . ?
C031 C02V H02V 120.0 . . ?
C02E C02V H02V 120.0 . . ?
C03D C02W C02B 120.71(18) . . ?
C03D C02W H02W 119.6 . . ?
C02B C02W H02W 119.6 . . ?
C040 C02X C03G 119.24(17) . . ?
C040 C02X C13C 120.46(17) . . ?
C03G C02X C13C 120.29(18) . . ?
C020 C02Y C045 120.26(19) . . ?
C020 C02Y H02Y 119.9 . . ?
C045 C02Y H02Y 119.9 . . ?
C023 C030 C049 120.2(2) . . ?
C023 C030 H030 119.9 . . ?
C049 C030 H030 119.9 . . ?
C038 C031 C02V 120.00(17) . . ?
C038 C031 H031 120.0 . . ?
C02V C031 H031 120.0 . . ?
C03Y C032 C01Z 120.28(19) . . ?
C03Y C032 H032 119.9 . . ?
C01Z C032 H032 119.9 . . ?
C044 C033 C029 120.22(19) . . ?
C044 C033 H033 119.9 . . ?
C029 C033 H033 119.9 . . ?
C04B C034 C028 120.58(19) . . ?
C04B C034 H034 119.7 . . ?
C028 C034 H034 119.7 . . ?
C04D C035 C01S 120.28(19) . . ?
C04D C035 H035 119.9 . . ?
C01S C035 H035 119.9 . . ?
C04N C036 C04H 119.1(2) . . ?
C04N C036 C3C 119.6(2) . . ?
C04H C036 C3C 121.29(19) . . ?
C025 C037 C04C 119.93(18) . . ?
C025 C037 H037 120.0 . . ?
C04C C037 H037 120.0 . . ?
C031 C038 C02I 120.20(18) . . ?
C031 C038 H038 119.9 . . ?
C02I C038 H038 119.9 . . ?
C02R C039 C03R 119.83(18) . . ?
C02R C039 H039 120.1 . . ?
C03R C039 H039 120.1 . . ?
C044 C03A C02A 120.21(18) . . ?
C044 C03A H03A 119.9 . . ?
C02A C03A H03A 119.9 . . ?
N8 C3A C4A 108.02(14) . . ?
N8 C3A C01F 124.26(15) . . ?
C4A C3A C01F 127.72(15) . . ?
C014 C03B C03R 120.63(19) . . ?
C014 C03B H03B 119.7 . . ?
C03R C03B H03B 119.7 . . ?
N18 C3B C4B 107.62(15) . . ?
N18 C3B C01Z 123.06(15) . . ?
C4B C3B C01Z 129.32(16) . . ?
C02O C03D C02W 119.72(19) . . ?
C02O C03D H03D 120.1 . . ?
C02W C03D H03D 120.1 . . ?
C02K C03E C04L 120.4(2) . . ?
C02K C03E H03E 119.8 . . ?
C04L C03E H03E 119.8 . . ?
C046 C03F C02M 119.95(19) . . ?
C046 C03F H03F 120.0 . . ?
C02M C03F H03F 120.0 . . ?
C03O C03G C02X 120.08(19) . . ?
C03O C03G H03G 120.0 . . ?
C02X C03G H03G 120.0 . . ?
C03Y C03H C02H 120.00(18) . . ?
C03Y C03H H03H 120.0 . . ?
C02H C03H H03H 120.0 . . ?
C03T C03I C02C 120.09(19) . . ?
C03T C03I H03I 120.0 . . ?
C02C C03I H03I 120.0 . . ?
C04F C03J C02L 120.3(2) . . ?
C04F C03J H03J 119.9 . . ?
C02L C03J H03J 119.9 . . ?
C04I C03K C04J 118.81(19) . . ?
C04I C03K C10C 121.51(19) . . ?
C04J C03K C10C 119.67(19) . . ?
C01X C03L C04Q 120.3(2) . . ?
C01X C03L H03L 119.8 . . ?
C04Q C03L H03L 119.8 . . ?
C03O C03M C03P 120.39(19) . . ?
C03O C03M H03M 119.8 . . ?
C03P C03M H03M 119.8 . . ?
C05A C03N C056 115.05(19) . . ?
C05A C03N H03C 108.5 . . ?
C056 C03N H03C 108.5 . . ?
C05A C03N H03K 108.5 . . ?
C056 C03N H03K 108.5 . . ?
H03C C03N H03K 107.5 . . ?
C03M C03O C03G 119.9(2) . . ?
C03M C03O H03O 120.1 . . ?
C03G C03O H03O 120.1 . . ?
C03M C03P C040 119.84(19) . . ?
C03M C03P H03P 120.1 . . ?
C040 C03P H03P 120.1 . . ?
C04T C03Q C01F 120.50(19) . . ?
C04T C03Q H03Q 119.7 . . ?
C01F C03Q H03Q 119.7 . . ?
C039 C03R C03B 119.90(19) . . ?
C039 C03R H03R 120.1 . . ?
C03B C03R H03R 120.1 . . ?
C04Y C03S C02Q 120.0(2) . . ?
C04Y C03S H03S 120.0 . . ?
C02Q C03S H03S 120.0 . . ?
C03I C03T C045 120.16(19) . . ?
C03I C03T H03T 119.9 . . ?
C045 C03T H03T 119.9 . . ?
C04A C03U C01U 120.2(2) . . ?
C04A C03U H03U 119.9 . . ?
C01U C03U H03U 119.9 . . ?
C04Z C03V C028 120.1(2) . . ?
C04Z C03V H03V 119.9 . . ?
C028 C03V H03V 119.9 . . ?
C023 C03W C04E 120.6(2) . . ?
C023 C03W H03W 119.7 . . ?
C04E C03W H03W 119.7 . . ?
C04K C03X C02D 120.23(19) . . ?
C04K C03X H03X 119.9 . . ?
C02D C03X H03X 119.9 . . ?
C03H C03Y C032 120.21(18) . . ?
C03H C03Y H03Y 119.9 . . ?
C032 C03Y H03Y 119.9 . . ?
C04X C03Z C043 119.6(3) . . ?
C04X C03Z H03Z 120.2 . . ?
C043 C03Z H03Z 120.2 . . ?
C03P C040 C02X 120.54(19) . . ?
C03P C040 H040 119.7 . . ?
C02X C040 H040 119.7 . . ?
C057 C042 C043 119.2(2) . . ?
C057 C042 C15C 119.9(2) . . ?
C043 C042 C15C 120.86(19) . . ?
C042 C043 C03Z 120.8(2) . . ?
C042 C043 H043 119.6 . . ?
C03Z C043 H043 119.6 . . ?
C033 C044 C03A 119.99(18) . . ?
C033 C044 H044 120.0 . . ?
C03A C044 H044 120.0 . . ?
C03T C045 C02Y 119.95(19) . . ?
C03T C045 H045 120.0 . . ?
C02Y C045 H045 120.0 . . ?
C04C C046 C03F 119.94(18) . . ?
C04C C046 H046 120.0 . . ?
C03F C046 H046 120.0 . . ?
C04E C047 C049 120.19(19) . . ?
C04E C047 H047 119.9 . . ?
C049 C047 H047 119.9 . . ?
C047 C049 C030 120.0(2) . . ?
C047 C049 H049 120.0 . . ?
C030 C049 H049 120.0 . . ?
C04F C04A C03U 120.5(2) . . ?
C04F C04A H04A 119.7 . . ?
C03U C04A H04A 119.7 . . ?
C3A C4A C5A 105.58(14) . . ?
C3A C4A H4A 127.2 . . ?
C5A C4A H4A 127.2 . . ?
C034 C04B C04R 119.8(2) . . ?
C034 C04B H04B 120.1 . . ?
C04R C04B H04B 120.1 . . ?
C3B C4B C5B 105.67(16) . . ?
C3B C4B H4B 127.2 . . ?
C5B C4B H4B 127.2 . . ?
C046 C04C C037 120.57(19) . . ?
C046 C04C H04C 119.7 . . ?
C037 C04C H04C 119.7 . . ?
C04K C04D C035 120.2(2) . . ?
C04K C04D H04D 119.9 . . ?
C035 C04D H04D 119.9 . . ?
C047 C04E C03W 119.9(2) . . ?
C047 C04E H04E 120.0 . . ?
C03W C04E H04E 120.0 . . ?
C04A C04F C03J 119.7(2) . . ?
C04A C04F H04F 120.2 . . ?
C03J C04F H04F 120.2 . . ?
C036 C04H C04O 119.8(2) . . ?
C036 C04H H04H 120.1 . . ?
C04O C04H H04H 120.1 . . ?
C03K C04I C04S 120.6(2) . . ?
C03K C04I H04I 119.7 . . ?
C04S C04I H04I 119.7 . . ?
C054 C04J C03K 120.2(2) . . ?
C054 C04J H04J 119.9 . . ?
C03K C04J H04J 119.9 . . ?
C03X C04K C04D 119.70(19) . . ?
C03X C04K H04K 120.2 . . ?
C04D C04K H04K 120.2 . . ?
C050 C04L C03E 120.2(2) . . ?
C050 C04L H04L 119.9 . . ?
C03E C04L H04L 119.9 . . ?
C02K C04M C053 120.0(2) . . ?
C02K C04M H04M 120.0 . . ?
C053 C04M H04M 120.0 . . ?
C036 C04N C055 120.2(3) . . ?
C036 C04N H04N 119.9 . . ?
C055 C04N H04N 119.9 . . ?
C051 C04O C04H 120.6(3) . . ?
C051 C04O H04O 119.7 . . ?
C04H C04O H04O 119.7 . . ?
C04T C04Q C03L 119.93(19) . . ?
C04T C04Q H04Q 120.0 . . ?
C03L C04Q H04Q 120.0 . . ?
C04Z C04R C04B 119.9(2) . . ?
C04Z C04R H04R 120.0 . . ?
C04B C04R H04R 120.0 . . ?
C04W C04S C04I 120.0(2) . . ?
C04W C04S H04S 120.0 . . ?
C04I C04S H04S 120.0 . . ?
C04Q C04T C03Q 120.1(2) . . ?
C04Q C04T H04T 120.0 . . ?
C03Q C04T H04T 120.0 . . ?
C02Q C04V C059 120.3(3) . . ?
C02Q C04V H04V 119.9 . . ?
C059 C04V H04V 119.9 . . ?
C054 C04W C04S 120.2(2) . . ?
C054 C04W H04W 119.9 . . ?
C04S C04W H04W 119.9 . . ?
C03Z C04X C05B 120.3(2) . . ?
C03Z C04X H04X 119.8 . . ?
C05B C04X H04X 119.8 . . ?
C058 C04Y C03S 120.4(2) . . ?
C058 C04Y H04Y 119.8 . . ?
C03S C04Y H04Y 119.8 . . ?
C04R C04Z C03V 120.5(2) . . ?
C04R C04Z H04Z 119.8 . . ?
C03V C04Z H04Z 119.8 . . ?
C04L C050 C053 120.2(2) . . ?
C04L C050 H050 119.9 . . ?
C053 C050 H050 119.9 . . ?
C04O C051 C055 120.1(2) . . ?
C04O C051 H051 119.9 . . ?
C055 C051 H051 119.9 . . ?
C056 C052 C05E 118.0(3) . . ?
C056 C052 H052 121.0 . . ?
C05E C052 H052 121.0 . . ?
C050 C053 C04M 120.2(2) . . ?
C050 C053 H053 119.9 . . ?
C04M C053 H053 119.9 . . ?
C04W C054 C04J 120.2(2) . . ?
C04W C054 H054 119.9 . . ?
C04J C054 H054 119.9 . . ?
C051 C055 C04N 120.2(3) . . ?
C051 C055 H055 119.9 . . ?
C04N C055 H055 119.9 . . ?
C052 C056 C03N 119.5(2) . . ?
C052 C056 H05A 107.4 . . ?
C03N C056 H05A 107.4 . . ?
C052 C056 H05B 107.4 . . ?
C03N C056 H05B 107.4 . . ?
H05A C056 H05B 107.0 . . ?
C042 C057 C05B 119.8(3) . . ?
C042 C057 H057 120.1 . . ?
C05B C057 H057 120.1 . . ?
C059 C058 C04Y 120.0(2) . . ?
C059 C058 H058 120.0 . . ?
C04Y C058 H058 120.0 . . ?
C058 C059 C04V 120.4(3) . . ?
C058 C059 H059 119.8 . . ?
C04V C059 H059 119.8 . . ?
C03N C05A C05C 112.7(2) . . ?
C03N C05A H05C 109.1 . . ?
C05C C05A H05C 109.1 . . ?
C03N C05A H05D 109.1 . . ?
C05C C05A H05D 109.1 . . ?
H05C C05A H05D 107.8 . . ?
N7 C5A C4A 109.82(14) . . ?
N7 C5A C028 122.37(15) . . ?
C4A C5A C028 127.81(15) . . ?
C04X C05B C057 120.3(3) . . ?
C04X C05B H05E 119.9 . . ?
C057 C05B H05E 119.9 . . ?
N17 C5B C4B 109.72(15) . . ?
N17 C5B C023 121.37(16) . . ?
C4B C5B C023 128.78(17) . . ?
C05A C05C H05F 109.5 . . ?
C05A C05C H05G 109.5 . . ?
H05F C05C H05G 109.5 . . ?
C05A C05C H05H 109.5 . . ?
H05F C05C H05H 109.5 . . ?
H05G C05C H05H 109.5 . . ?
C052 C05E H05I 109.5 . . ?
C052 C05E H05J 109.5 . . ?
H05I C05E H05J 109.5 . . ?
C052 C05E H05K 109.5 . . ?
H05I C05E H05K 109.5 . . ?
H05J C05E H05K 109.5 . . ?
C05G C05F C05K 113.8(3) . . ?
C05G C05F H05L 108.8 . . ?
C05K C05F H05L 108.8 . . ?
C05G C05F H05M 108.8 . . ?
C05K C05F H05M 108.8 . . ?
H05L C05F H05M 107.7 . . ?
C05L C05G C05F 114.8(4) . . ?
C05L C05G H05N 108.6 . . ?
C05F C05G H05N 108.6 . . ?
C05L C05G H05O 108.6 . . ?
C05F C05G H05O 108.6 . . ?
H05N C05G H05O 107.6 . . ?
C05K C05J C05M 110.3(5) . . ?
C05K C05J H05P 109.6 . . ?
C05M C05J H05P 109.6 . . ?
C05K C05J H05Q 109.6 . . ?
C05M C05J H05Q 109.6 . . ?
H05P C05J H05Q 108.1 . . ?
C05J C05K C05F 114.9(4) . . ?
C05J C05K H05R 108.5 . . ?
C05F C05K H05R 108.5 . . ?
C05J C05K H05S 108.5 . . ?
C05F C05K H05S 108.5 . . ?
H05R C05K H05S 107.5 . . ?
C05G C05L H05T 109.5 . . ?
C05G C05L H05U 109.5 . . ?
H05T C05L H05U 109.5 . . ?
C05G C05L H05V 109.5 . . ?
H05T C05L H05V 109.5 . . ?
H05U C05L H05V 109.5 . . ?
C05J C05M H05W 109.5 . . ?
C05J C05M H05X 109.5 . . ?
H05W C05M H05X 109.5 . . ?
C05J C05M H05Y 109.5 . . ?
H05W C05M H05Y 109.5 . . ?
H05X C05M H05Y 109.5 . . ?
N12 C8A C9A 107.38(15) . . ?
N12 C8A C01S 125.15(15) . . ?
C9A C8A C01S 127.42(16) . . ?
C8A C9A C10A 106.17(16) . . ?
C8A C9A H9A 126.9 . . ?
C10A C9A H9A 126.9 . . ?
N16 C8B C9B 107.83(14) . . ?
N16 C8B C01H 122.87(15) . . ?
C9B C8B C01H 129.27(15) . . ?
N11 C10A C9A 109.62(15) . . ?
N11 C10A C02K 122.09(16) . . ?
C9A C10A C02K 128.30(17) . . ?
C8B C9B C10B 105.36(15) . . ?
C8B C9B H9B 127.3 . . ?
C10B C9B H9B 127.3 . . ?
N15 C10B C9B 110.24(15) . . ?
N15 C10B C014 120.45(14) . . ?
C9B C10B C014 129.31(15) . . ?
N10 C13A C14A 107.61(14) . . ?
N10 C13A C01V 124.62(15) . . ?
C14A C13A C01V 127.69(15) . . ?
C13A C14A C15A 105.85(14) . . ?
C13A C14A H14A 127.1 . . ?
C15A C14A H14A 127.1 . . ?
N14 C13B C14B 107.48(15) . . ?
N14 C13B C01U 123.90(16) . . ?
C14B C13B C01U 128.62(16) . . ?
N9 C15A C14A 109.90(14) . . ?
N9 C15A C025 122.78(14) . . ?
C14A C15A C025 127.31(15) . . ?
C13B C14B C15B 105.90(16) . . ?
C13B C14B H14B 127.1 . . ?
C15B C14B H14B 127.1 . . ?
C02O C300 C02P 120.40(18) . . ?
C02O C300 H300 119.8 . . ?
C02P C300 H300 119.8 . . ?
N13 C15B C14B 109.70(15) . . ?
N13 C15B C02B 120.89(16) . . ?
C14B C15B C02B 129.39(16) . . ?
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
Ni1A N2 1.9688(14) . ?
Ni1A N1 1.9847(14) . ?
Ni1A N11 2.0177(15) . ?
Ni1A N7 2.0708(14) . ?
Ni1A N9 2.1114(14) . ?
Ni3A N5 1.9395(15) . ?
Ni3A N23 2.0211(16) . ?
Ni3A N6 2.0212(14) . ?
Ni3A N21 2.0419(15) . ?
Ni3A N19 2.1281(15) . ?
Ni2A N4 1.9665(14) . ?
Ni2A N3 2.0073(15) . ?
Ni2A N13 2.0221(15) . ?
Ni2A N17 2.0664(15) . ?
Ni2A N15 2.0882(14) . ?
C2I Cl05 1.732(4) . ?
C2I Cl04 1.736(3) . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C1J Cl06 1.855(9) . ?
C1J Cl07 1.924(10) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1I Cl6A 1.439(12) . ?
C1I Cl7A 1.504(14) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1 N1 1.320(2) . ?
C1 C6 1.417(2) . ?
C1 C2 1.457(2) . ?
N1 H301 0.8800 . ?
B1 N8 1.551(2) . ?
B1 N10 1.551(2) . ?
B1 N12 1.556(2) . ?
B1 H201 1.026(15) . ?
C2 N2 1.329(2) . ?
C2 C3 1.411(2) . ?
N2 H402 0.8800 . ?
B2 N18 1.540(2) . ?
B2 N16 1.550(2) . ?
B2 N14 1.557(2) . ?
B2 H202 1.035(15) . ?
C3C N20 1.362(2) . ?
C3C C4C 1.387(3) . ?
C3C C036 1.480(3) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
N3 C7 1.308(2) . ?
N3 H3A 0.8800 . ?
B3 N20 1.549(2) . ?
B3 N22 1.552(2) . ?
B3 N24 1.553(3) . ?
B3 H203 1.044(15) . ?
C4C C5C 1.404(2) . ?
C4C H4C 0.9500 . ?
C4 C5 1.443(2) . ?
C4 C11 1.461(2) . ?
N4 C8 1.328(2) . ?
N4 H4 0.8800 . ?
N5 C13 1.338(2) . ?
N5 H305 0.8800 . ?
C5C N19 1.341(2) . ?
C5C C020 1.479(2) . ?
C5 C6 1.383(2) . ?
C5 C16 1.466(2) . ?
C6 H6 0.9500 . ?
N6 C14 1.312(2) . ?
N6 H306 0.8800 . ?
N7 C5A 1.343(2) . ?
N7 N8 1.3679(18) . ?
C7 C12 1.420(2) . ?
C7 C8 1.468(2) . ?
C8 C9 1.406(2) . ?
N8 C3A 1.363(2) . ?
C8C N24 1.360(2) . ?
C8C C9C 1.386(3) . ?
C8C C02Q 1.473(3) . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
N9 C15A 1.342(2) . ?
N9 N10 1.3730(18) . ?
C9C C10C 1.396(3) . ?
C9C H9C 0.9500 . ?
C10 C17 1.446(2) . ?
C10 C11 1.456(2) . ?
N10 C13A 1.362(2) . ?
C10C N23 1.348(2) . ?
C10C C03K 1.481(3) . ?
C11 C12 1.377(2) . ?
N11 C10A 1.343(2) . ?
N11 N12 1.3704(18) . ?
C014 C027 1.391(3) . ?
C014 C03B 1.395(3) . ?
C014 C10B 1.485(2) . ?
N14 C13B 1.363(2) . ?
N14 N13 1.3694(19) . ?
C14C C13C 1.385(3) . ?
C14C C15C 1.401(3) . ?
C14C H14C 0.9500 . ?
C14 C15 1.420(2) . ?
C14 C13 1.463(2) . ?
C13 C18 1.397(2) . ?
N13 C15B 1.343(2) . ?
C13C N22 1.363(2) . ?
C13C C02X 1.474(3) . ?
C12 H12 0.9500 . ?
N12 C8A 1.362(2) . ?
C15 C16 1.376(2) . ?
C15 H15 0.9500 . ?
N15 C10B 1.343(2) . ?
N15 N16 1.3698(18) . ?
C15C N21 1.340(2) . ?
C15C C042 1.482(3) . ?
C16 C17 1.456(2) . ?
N16 C8B 1.362(2) . ?
C18 C17 1.396(2) . ?
C18 H18 0.9500 . ?
N18 C3B 1.359(2) . ?
N18 N17 1.3669(19) . ?
N17 C5B 1.338(2) . ?
C01F C03Q 1.396(2) . ?
C01F C01X 1.396(3) . ?
C01F C3A 1.475(2) . ?
N19 N20 1.3691(19) . ?
C01H C02E 1.395(2) . ?
C01H C02I 1.398(2) . ?
C01H C8B 1.479(2) . ?
C01R C02H 1.393(2) . ?
C01R C01Z 1.396(3) . ?
C01R H01R 0.9500 . ?
C01S C035 1.396(3) . ?
C01S C02D 1.396(2) . ?
C01S C8A 1.481(2) . ?
C01U C02L 1.397(3) . ?
C01U C03U 1.398(3) . ?
C01U C13B 1.476(2) . ?
C01V C029 1.399(3) . ?
C01V C02A 1.404(2) . ?
C01V C13A 1.474(2) . ?
C01X C03L 1.392(3) . ?
C01X H01X 0.9500 . ?
C01Z C032 1.394(3) . ?
C01Z C3B 1.478(2) . ?
C020 C02Y 1.396(3) . ?
C020 C02C 1.396(3) . ?
C023 C03W 1.389(3) . ?
C023 C030 1.394(3) . ?
C023 C5B 1.477(2) . ?
N23 N24 1.3699(19) . ?
N22 N21 1.364(2) . ?
C025 C037 1.396(2) . ?
C025 C02M 1.396(3) . ?
C025 C15A 1.477(2) . ?
C027 C02R 1.394(3) . ?
C027 H027 0.9500 . ?
C028 C03V 1.392(3) . ?
C028 C034 1.397(3) . ?
C028 C5A 1.476(2) . ?
C029 C033 1.393(2) . ?
C029 H029 0.9500 . ?
C02A C03A 1.396(3) . ?
C02A H02A 0.9500 . ?
C02B C02P 1.392(3) . ?
C02B C02W 1.396(3) . ?
C02B C15B 1.483(2) . ?
C02C C03I 1.392(3) . ?
C02C H02C 0.9500 . ?
C02D C03X 1.388(3) . ?
C02D H02D 0.9500 . ?
C02E C02V 1.390(2) . ?
C02E H02E 0.9500 . ?
C02H C03H 1.382(3) . ?
C02H H02H 0.9500 . ?
C02I C038 1.393(3) . ?
C02I H02I 0.9500 . ?
C02K C04M 1.386(3) . ?
C02K C03E 1.391(3) . ?
C02K C10A 1.484(2) . ?
C02L C03J 1.394(3) . ?
C02L H02L 0.9500 . ?
C02M C03F 1.395(3) . ?
C02M H02M 0.9500 . ?
C02O C300 1.380(3) . ?
C02O C03D 1.391(3) . ?
C02O H02O 0.9500 . ?
C02P C300 1.396(3) . ?
C02P H02P 0.9500 . ?
C02Q C04V 1.388(3) . ?
C02Q C03S 1.398(3) . ?
C02R C039 1.382(3) . ?
C02R H02R 0.9500 . ?
C02V C031 1.388(3) . ?
C02V H02V 0.9500 . ?
C02W C03D 1.392(3) . ?
C02W H02W 0.9500 . ?
C02X C040 1.395(3) . ?
C02X C03G 1.398(3) . ?
C02Y C045 1.396(3) . ?
C02Y H02Y 0.9500 . ?
C030 C049 1.397(3) . ?
C030 H030 0.9500 . ?
C031 C038 1.386(3) . ?
C031 H031 0.9500 . ?
C032 C03Y 1.393(3) . ?
C032 H032 0.9500 . ?
C033 C044 1.386(3) . ?
C033 H033 0.9500 . ?
C034 C04B 1.387(3) . ?
C034 H034 0.9500 . ?
C035 C04D 1.392(3) . ?
C035 H035 0.9500 . ?
C036 C04N 1.395(3) . ?
C036 C04H 1.395(3) . ?
C037 C04C 1.396(3) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C039 C03R 1.385(3) . ?
C039 H039 0.9500 . ?
C03A C044 1.388(3) . ?
C03A H03A 0.9500 . ?
C3A C4A 1.381(2) . ?
C03B C03R 1.397(3) . ?
C03B H03B 0.9500 . ?
C3B C4B 1.385(2) . ?
C03D H03D 0.9500 . ?
C03E C04L 1.397(3) . ?
C03E H03E 0.9500 . ?
C03F C046 1.389(3) . ?
C03F H03F 0.9500 . ?
C03G C03O 1.396(3) . ?
C03G H03G 0.9500 . ?
C03H C03Y 1.380(3) . ?
C03H H03H 0.9500 . ?
C03I C03T 1.385(3) . ?
C03I H03I 0.9500 . ?
C03J C04F 1.384(4) . ?
C03J H03J 0.9500 . ?
C03K C04I 1.388(3) . ?
C03K C04J 1.400(3) . ?
C03L C04Q 1.393(3) . ?
C03L H03L 0.9500 . ?
C03M C03O 1.386(3) . ?
C03M C03P 1.387(3) . ?
C03M H03M 0.9500 . ?
C03N C05A 1.433(4) . ?
C03N C056 1.596(4) . ?
C03N H03C 0.9900 . ?
C03N H03K 0.9900 . ?
C03O H03O 0.9500 . ?
C03P C040 1.389(3) . ?
C03P H03P 0.9500 . ?
C03Q C04T 1.389(3) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03S C04Y 1.388(3) . ?
C03S H03S 0.9500 . ?
C03T C045 1.387(3) . ?
C03T H03T 0.9500 . ?
C03U C04A 1.395(3) . ?
C03U H03U 0.9500 . ?
C03V C04Z 1.390(3) . ?
C03V H03V 0.9500 . ?
C03W C04E 1.395(3) . ?
C03W H03W 0.9500 . ?
C03X C04K 1.387(3) . ?
C03X H03X 0.9500 . ?
C03Y H03Y 0.9500 . ?
C03Z C04X 1.378(4) . ?
C03Z C043 1.391(3) . ?
C03Z H03Z 0.9500 . ?
C040 H040 0.9500 . ?
C042 C057 1.390(3) . ?
C042 C043 1.390(3) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C046 C04C 1.379(3) . ?
C046 H046 0.9500 . ?
C047 C04E 1.380(3) . ?
C047 C049 1.382(3) . ?
C047 H047 0.9500 . ?
C049 H049 0.9500 . ?
C04A C04F 1.383(4) . ?
C04A H04A 0.9500 . ?
C4A C5A 1.403(2) . ?
C4A H4A 0.9500 . ?
C04B C04R 1.390(3) . ?
C04B H04B 0.9500 . ?
C4B C5B 1.403(2) . ?
C4B H4B 0.9500 . ?
C04C H04C 0.9500 . ?
C04D C04K 1.390(3) . ?
C04D H04D 0.9500 . ?
C04E H04E 0.9500 . ?
C04F H04F 0.9500 . ?
C04H C04O 1.397(3) . ?
C04H H04H 0.9500 . ?
C04I C04S 1.396(3) . ?
C04I H04I 0.9500 . ?
C04J C054 1.395(3) . ?
C04J H04J 0.9500 . ?
C04K H04K 0.9500 . ?
C04L C050 1.367(4) . ?
C04L H04L 0.9500 . ?
C04M C053 1.402(3) . ?
C04M H04M 0.9500 . ?
C04N C055 1.396(3) . ?
C04N H04N 0.9500 . ?
C04O C051 1.374(4) . ?
C04O H04O 0.9500 . ?
C04Q C04T 1.381(3) . ?
C04Q H04Q 0.9500 . ?
C04R C04Z 1.382(4) . ?
C04R H04R 0.9500 . ?
C04S C04W 1.379(4) . ?
C04S H04S 0.9500 . ?
C04T H04T 0.9500 . ?
C04V C059 1.390(3) . ?
C04V H04V 0.9500 . ?
C04W C054 1.377(4) . ?
C04W H04W 0.9500 . ?
C04X C05B 1.379(5) . ?
C04X H04X 0.9500 . ?
C04Y C058 1.376(4) . ?
C04Y H04Y 0.9500 . ?
C04Z H04Z 0.9500 . ?
C050 C053 1.379(4) . ?
C050 H050 0.9500 . ?
C051 C055 1.376(5) . ?
C051 H051 0.9500 . ?
C052 C056 1.454(4) . ?
C052 C05E 1.468(5) . ?
C052 H052 0.9500 . ?
C053 H053 0.9500 . ?
C054 H054 0.9500 . ?
C055 H055 0.9500 . ?
C056 H05A 0.9900 . ?
C056 H05B 0.9900 . ?
C057 C05B 1.398(4) . ?
C057 H057 0.9500 . ?
C058 C059 1.370(5) . ?
C058 H058 0.9500 . ?
C059 H059 0.9500 . ?
C05A C05C 1.530(4) . ?
C05A H05C 0.9900 . ?
C05A H05D 0.9900 . ?
C05B H05E 0.9500 . ?
C05C H05F 0.9800 . ?
C05C H05G 0.9800 . ?
C05C H05H 0.9800 . ?
C05E H05I 0.9800 . ?
C05E H05J 0.9800 . ?
C05E H05K 0.9800 . ?
C05F C05G 1.486(6) . ?
C05F C05K 1.566(7) . ?
C05F H05L 0.9900 . ?
C05F H05M 0.9900 . ?
C05G C05L 1.483(6) . ?
C05G H05N 0.9900 . ?
C05G H05O 0.9900 . ?
C05J C05K 1.532(7) . ?
C05J C05M 1.594(9) . ?
C05J H05P 0.9900 . ?
C05J H05Q 0.9900 . ?
C05K H05R 0.9900 . ?
C05K H05S 0.9900 . ?
C05L H05T 0.9800 . ?
C05L H05U 0.9800 . ?
C05L H05V 0.9800 . ?
C05M H05W 0.9800 . ?
C05M H05X 0.9800 . ?
C05M H05Y 0.9800 . ?
C8A C9A 1.386(2) . ?
C9A C10A 1.397(3) . ?
C9A H9A 0.9500 . ?
C8B C9B 1.388(2) . ?
C9B C10B 1.402(2) . ?
C9B H9B 0.9500 . ?
C13A C14A 1.385(2) . ?
C14A C15A 1.401(2) . ?
C14A H14A 0.9500 . ?
C13B C14B 1.391(3) . ?
C14B C15B 1.399(3) . ?
C14B H14B 0.9500 . ?
C300 H300 0.9500 . ?
