#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:59:47 +0300 (Fri, 05 May 2023) $
#$Revision: 283281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711795.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_7711795
loop_
_publ_author_name
'Pandit, Younis Ahmad'
'Usman, Mohammad'
'Sarkar, Anindya'
'Shah, Syed Jehanger'
'Rath, Sankar Prasad'
_publ_section_title
;
 Control of spin coupling through a redox-active bridge in a dinickel(II)
 porphyrin dimer: step-wise oxidations enable isolations of a
 chlorin-porphyrin heterodimer and a dication diradical with a singlet
 ground state.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              877
_journal_page_last               891
_journal_paper_doi               10.1039/d2dt03283j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C168 H206 Cl12 N18 Ni4'
_chemical_formula_weight         3137.74
_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-2018/3
_audit_update_record
;
2022-11-07 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.621(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.302(5)
_cell_length_b                   20.676(5)
_cell_length_c                   28.534(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     7778(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41400
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         14384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0738
_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)+(0.1252P)²+7.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9990
_reflns_number_total             14384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03283j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7711795--7711796.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711795
_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   0.878
_shelx_estimated_absorpt_t_max   0.930
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
Ni1 Ni 0.23241(4) 0.01704(3) 0.32033(2) 0.02170(17) Uani 1 1 d . . . . .
Ni2 Ni 0.23949(4) -0.18226(3) 0.18164(2) 0.01979(16) Uani 1 1 d . . . . .
N1 N 0.1770(3) 0.00708(16) 0.25524(12) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.1419(3) -0.04787(17) 0.33917(13) 0.0254(8) Uani 1 1 d . . . . .
N3 N 0.2826(3) 0.0312(2) 0.38645(14) 0.0325(9) Uani 1 1 d . . . . .
N4 N 0.3291(3) 0.07731(17) 0.30063(12) 0.0238(8) Uani 1 1 d . . . . .
N5 N 0.2004(3) -0.15743(17) 0.11639(12) 0.0226(8) Uani 1 1 d . . . . .
N6 N 0.1511(3) -0.25756(17) 0.17401(13) 0.0245(8) Uani 1 1 d . . . . .
N7 N 0.2657(3) -0.19946(17) 0.24882(12) 0.0211(8) Uani 1 1 d . . . . .
N8 N 0.3397(3) -0.11393(17) 0.18725(12) 0.0223(8) Uani 1 1 d . . . . .
N9 N 0.3085(3) 0.05592(17) 0.13023(12) 0.0235(8) Uani 1 1 d . . . . .
H9A H 0.298597 0.026306 0.151296 0.028 Uiso 1 1 calc R U . . .
C1 C 0.1798(3) 0.0514(2) 0.21870(14) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.1089(3) 0.0300(2) 0.17707(15) 0.0227(9) Uani 1 1 d . . . . .
C3 C 0.0760(3) -0.0298(2) 0.18833(15) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.1144(3) -0.0417(2) 0.23669(15) 0.0216(9) Uani 1 1 d . . . . .
C5 C 0.0826(3) -0.0934(2) 0.26241(16) 0.0247(10) Uani 1 1 d . . . . .
H5A H 0.053597 -0.129961 0.245553 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0908(3) -0.0941(2) 0.31027(16) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.0378(3) -0.1384(2) 0.33798(17) 0.0288(10) Uani 1 1 d . . . . .
C8 C 0.0525(4) -0.1161(2) 0.38323(17) 0.0308(11) Uani 1 1 d . . . . .
C9 C 0.1196(3) -0.0616(2) 0.38385(16) 0.0270(10) Uani 1 1 d . . . . .
C10 C 0.1617(4) -0.0308(3) 0.42418(17) 0.0355(12) Uani 1 1 d . . . . .
H10A H 0.134270 -0.039393 0.452652 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2408(4) 0.0116(3) 0.42580(17) 0.0380(12) Uani 1 1 d . . . . .
C14 C 0.3685(4) 0.0643(3) 0.40383(17) 0.0414(13) Uani 1 1 d . . . . .
C15 C 0.4339(4) 0.0920(3) 0.37644(17) 0.0364(12) Uani 1 1 d . . . . .
H15A H 0.496159 0.108527 0.391976 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4158(3) 0.0976(2) 0.32820(16) 0.0267(10) Uani 1 1 d . . . . .
C17 C 0.4789(3) 0.1330(2) 0.30067(16) 0.0263(10) Uani 1 1 d . . . . .
C18 C 0.4286(3) 0.1383(2) 0.25665(16) 0.0269(10) Uani 1 1 d . . . . .
C19 C 0.3319(3) 0.1045(2) 0.25651(15) 0.0226(9) Uani 1 1 d . . . . .
C20 C 0.2531(3) 0.0996(2) 0.21929(15) 0.0215(9) Uani 1 1 d . . . . .
C21 C 0.0686(3) 0.0652(2) 0.13230(15) 0.0269(10) Uani 1 1 d . . . . .
H21A H 0.038593 0.033500 0.108439 0.032 Uiso 1 1 calc R U . . .
H21B H 0.125310 0.087109 0.119569 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0118(4) 0.1153(2) 0.14058(17) 0.0335(11) Uani 1 1 d . . . . .
H22A H -0.035558 0.137369 0.110765 0.050 Uiso 1 1 calc R U . . .
H22B H 0.017800 0.147045 0.163949 0.050 Uiso 1 1 calc R U . . .
H22C H -0.068997 0.093635 0.152316 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0065(3) -0.0749(2) 0.15816(16) 0.0258(10) Uani 1 1 d . . . . .
H23A H 0.025083 -0.119909 0.167388 0.031 Uiso 1 1 calc R U . . .
H23B H 0.017757 -0.069277 0.124790 0.031 Uiso 1 1 calc R U . . .
C24 C -0.1056(4) -0.0653(3) 0.16144(18) 0.0357(12) Uani 1 1 d . . . . .
H24A H -0.145596 -0.094427 0.139175 0.054 Uiso 1 1 calc R U . . .
H24B H -0.124433 -0.020385 0.153577 0.054 Uiso 1 1 calc R U . . .
H24C H -0.118936 -0.074870 0.193672 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0265(4) -0.1937(2) 0.31846(19) 0.0351(12) Uani 1 1 d . . . . .
H25A H -0.024506 -0.228069 0.342741 0.042 Uiso 1 1 calc R U . . .
H25B H 0.001807 -0.211871 0.290876 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1380(4) -0.1733(3) 0.3031(2) 0.0477(14) Uani 1 1 d . . . . .
H26A H -0.178241 -0.211439 0.292112 0.072 Uiso 1 1 calc R U . . .
H26B H -0.140819 -0.141662 0.277393 0.072 Uiso 1 1 calc R U . . .
H26C H -0.165636 -0.153996 0.330027 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0127(4) -0.1436(3) 0.42611(19) 0.0466(14) Uani 1 1 d . . . . .
H27A H -0.052748 -0.165577 0.415932 0.056 Uiso 1 1 calc R U . . .
H27B H -0.000407 -0.107703 0.447426 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0847(6) -0.1912(3) 0.4532(2) 0.0594(18) Uani 1 1 d . . . . .
H28A H 0.061315 -0.200973 0.483565 0.089 Uiso 1 1 calc R U . . .
H28B H 0.152754 -0.172249 0.458767 0.089 Uiso 1 1 calc R U . . .
H28C H 0.086593 -0.231049 0.434787 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5814(3) 0.1597(2) 0.31955(18) 0.0337(11) Uani 1 1 d . . . . .
H33A H 0.575128 0.186120 0.347945 0.040 Uiso 1 1 calc R U . . .
H33B H 0.604796 0.188431 0.295446 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6603(4) 0.1072(3) 0.3325(2) 0.0506(15) Uani 1 1 d . . . . .
H34A H 0.725051 0.127248 0.345098 0.076 Uiso 1 1 calc R U . . .
H34B H 0.669018 0.082026 0.304198 0.076 Uiso 1 1 calc R U . . .
H34C H 0.637738 0.078671 0.356401 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4724(4) 0.1722(2) 0.21683(18) 0.0362(12) Uani 1 1 d . . . . .
H35A H 0.544744 0.160058 0.218242 0.043 Uiso 1 1 calc R U . . .
H35B H 0.436706 0.156506 0.186292 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4646(5) 0.2450(3) 0.2181(2) 0.0537(16) Uani 1 1 d . . . . .
H36A H 0.498290 0.263619 0.192749 0.080 Uiso 1 1 calc R U . . .
H36B H 0.497333 0.260955 0.248740 0.080 Uiso 1 1 calc R U . . .
H36C H 0.392944 0.257715 0.213765 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2507(3) 0.1461(2) 0.17864(15) 0.0241(10) Uani 1 1 d . . . . .
H37A H 0.289350 0.185216 0.189914 0.029 Uiso 1 1 calc R U . . .
H37B H 0.179464 0.159384 0.168938 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2931(3) 0.1205(2) 0.13554(15) 0.0234(9) Uani 1 1 d . . . . .
C39 C 0.3165(3) 0.1506(2) 0.09546(15) 0.0247(10) Uani 1 1 d . . . . .
C40 C 0.3106(4) 0.2226(2) 0.08654(17) 0.0296(10) Uani 1 1 d . . . . .
H40A H 0.365209 0.235154 0.067914 0.036 Uiso 1 1 calc R U . . .
H40B H 0.322678 0.245499 0.117234 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2087(4) 0.2443(3) 0.0601(3) 0.0576(18) Uani 1 1 d . . . . .
H41A H 0.206743 0.291611 0.058426 0.086 Uiso 1 1 calc R U . . .
H41B H 0.153708 0.228864 0.077006 0.086 Uiso 1 1 calc R U . . .
H41C H 0.200152 0.226283 0.028094 0.086 Uiso 1 1 calc R U . . .
C101 C 0.2341(3) -0.1052(2) 0.09198(15) 0.0222(9) Uani 1 1 d . . . . .
C102 C 0.1642(3) -0.0925(2) 0.04975(15) 0.0251(10) Uani 1 1 d . . . . .
C103 C 0.0936(3) -0.1403(2) 0.04699(15) 0.0261(10) Uani 1 1 d . . . . .
C104 C 0.1181(3) -0.1814(2) 0.08732(15) 0.0233(9) Uani 1 1 d . . . . .
C105 C 0.0714(3) -0.2392(2) 0.09415(16) 0.0280(10) Uani 1 1 d . . . . .
H10B H 0.021085 -0.254048 0.069745 0.034 Uiso 1 1 calc R U . . .
C106 C 0.0922(3) -0.2774(2) 0.13394(16) 0.0250(10) Uani 1 1 d . . . . .
C107 C 0.0461(3) -0.3394(2) 0.14039(17) 0.0301(10) Uani 1 1 d . . . . .
C108 C 0.0736(3) -0.3561(2) 0.18569(18) 0.0318(11) Uani 1 1 d . . . . .
C109 C 0.1388(3) -0.3048(2) 0.20690(15) 0.0237(9) Uani 1 1 d . . . . .
C110 C 0.1759(3) -0.3011(2) 0.25366(16) 0.0276(10) Uani 1 1 d . . . . .
H11A H 0.162220 -0.335935 0.273567 0.033 Uiso 1 1 calc R U . . .
C111 C 0.2322(3) -0.2499(2) 0.27380(16) 0.0283(10) Uani 1 1 d . . . . .
C112 C 0.2603(3) -0.2403(2) 0.32451(16) 0.0305(11) Uani 1 1 d . . . . .
C113 C 0.3079(3) -0.1825(2) 0.32978(16) 0.0305(11) Uani 1 1 d . . . . .
C114 C 0.3147(3) -0.1582(2) 0.28272(15) 0.0254(10) Uani 1 1 d . . . . .
C115 C 0.3739(3) -0.1078(2) 0.27298(15) 0.0261(10) Uani 1 1 d . . . . .
H11B H 0.404018 -0.082033 0.298622 0.031 Uiso 1 1 calc R U . . .
C116 C 0.3928(3) -0.0919(2) 0.22825(16) 0.0247(10) Uani 1 1 d . . . . .
C117 C 0.4738(3) -0.0502(2) 0.21892(16) 0.0256(10) Uani 1 1 d . . . . .
C118 C 0.4702(3) -0.0457(2) 0.17150(16) 0.0266(10) Uani 1 1 d . . . . .
C119 C 0.3804(3) -0.0819(2) 0.15112(15) 0.0222(9) Uani 1 1 d . . . . .
C120 C 0.3275(3) -0.0739(2) 0.10619(15) 0.0224(9) Uani 1 1 d . . . . .
C121 C 0.1588(4) -0.0380(2) 0.01434(16) 0.0295(10) Uani 1 1 d . . . . .
H12A H 0.197074 -0.000549 0.029120 0.035 Uiso 1 1 calc R U . . .
H12B H 0.087102 -0.024550 0.006383 0.035 Uiso 1 1 calc R U . . .
C122 C 0.2012(4) -0.0557(3) -0.03162(17) 0.0379(12) Uani 1 1 d . . . . .
H12C H 0.196146 -0.018117 -0.052757 0.057 Uiso 1 1 calc R U . . .
H12D H 0.162082 -0.091646 -0.047179 0.057 Uiso 1 1 calc R U . . .
H12E H 0.272481 -0.068485 -0.024175 0.057 Uiso 1 1 calc R U . . .
C123 C -0.0004(3) -0.1471(2) 0.01191(16) 0.0315(11) Uani 1 1 d . . . . .
H12F H -0.010408 -0.193247 0.003309 0.038 Uiso 1 1 calc R U . . .
H12G H 0.008687 -0.122875 -0.017165 0.038 Uiso 1 1 calc R U . . .
C124 C -0.0945(3) -0.1219(3) 0.03131(18) 0.0352(12) Uani 1 1 d . . . . .
H12H H -0.152867 -0.123971 0.006514 0.053 Uiso 1 1 calc R U . . .
H12I H -0.083233 -0.077022 0.041689 0.053 Uiso 1 1 calc R U . . .
H12J H -0.107703 -0.148636 0.058200 0.053 Uiso 1 1 calc R U . . .
C125 C -0.0180(4) -0.3767(3) 0.10202(18) 0.0398(13) Uani 1 1 d . . . . .
H12K H -0.060246 -0.346147 0.081218 0.048 Uiso 1 1 calc R U . . .
H12L H -0.064062 -0.405924 0.116594 0.048 Uiso 1 1 calc R U . . .
C126 C 0.0464(5) -0.4166(3) 0.0724(2) 0.0589(18) Uani 1 1 d . . . . .
H12M H 0.002396 -0.437098 0.046293 0.088 Uiso 1 1 calc R U . . .
H12N H 0.082935 -0.449975 0.092182 0.088 Uiso 1 1 calc R U . . .
H12O H 0.095149 -0.388266 0.059556 0.088 Uiso 1 1 calc R U . . .
C127 C 0.0433(4) -0.4145(2) 0.21147(19) 0.0390(12) Uani 1 1 d . . . . .
H12P H -0.021267 -0.431480 0.194779 0.047 Uiso 1 1 calc R U . . .
H12Q H 0.031082 -0.401382 0.243606 0.047 Uiso 1 1 calc R U . . .
C128 C 0.1228(5) -0.4688(3) 0.2157(2) 0.0584(17) Uani 1 1 d . . . . .
H12R H 0.095946 -0.506761 0.230466 0.088 Uiso 1 1 calc R U . . .
H12S H 0.184672 -0.453952 0.235257 0.088 Uiso 1 1 calc R U . . .
H12T H 0.138482 -0.480324 0.184185 0.088 Uiso 1 1 calc R U . . .
C129 C 0.2394(4) -0.2875(3) 0.36145(18) 0.0413(13) Uani 1 1 d . . . . .
H12U H 0.168203 -0.302249 0.354678 0.050 Uiso 1 1 calc R U . . .
H12V H 0.247804 -0.265659 0.392611 0.050 Uiso 1 1 calc R U . . .
C130 C 0.3106(5) -0.3469(3) 0.3638(2) 0.0517(15) Uani 1 1 d . . . . .
H13A H 0.293613 -0.376696 0.388334 0.078 Uiso 1 1 calc R U . . .
H13B H 0.381100 -0.332697 0.371495 0.078 Uiso 1 1 calc R U . . .
H13C H 0.302005 -0.369016 0.333179 0.078 Uiso 1 1 calc R U . . .
C131 C 0.3520(4) -0.1480(3) 0.37410(17) 0.0387(12) Uani 1 1 d . . . . .
H13D H 0.315817 -0.162163 0.400488 0.046 Uiso 1 1 calc R U . . .
H13E H 0.340844 -0.100949 0.369757 0.046 Uiso 1 1 calc R U . . .
C132 C 0.4639(5) -0.1605(3) 0.3871(2) 0.0583(18) Uani 1 1 d . . . . .
H13F H 0.490185 -0.133363 0.414129 0.087 Uiso 1 1 calc R U . . .
H13G H 0.499510 -0.150124 0.360121 0.087 Uiso 1 1 calc R U . . .
H13H H 0.474711 -0.206170 0.395533 0.087 Uiso 1 1 calc R U . . .
C133 C 0.5498(4) -0.0219(2) 0.25661(17) 0.0316(11) Uani 1 1 d . . . . .
H13I H 0.515235 -0.009312 0.283880 0.038 Uiso 1 1 calc R U . . .
H13J H 0.579041 0.017671 0.244295 0.038 Uiso 1 1 calc R U . . .
C134 C 0.6366(4) -0.0698(3) 0.2735(2) 0.0445(14) Uani 1 1 d . . . . .
H13K H 0.684101 -0.049470 0.298348 0.067 Uiso 1 1 calc R U . . .
H13L H 0.672359 -0.081418 0.246827 0.067 Uiso 1 1 calc R U . . .
H13M H 0.608082 -0.108895 0.286063 0.067 Uiso 1 1 calc R U . . .
C135 C 0.5497(4) -0.0109(2) 0.14749(18) 0.0344(11) Uani 1 1 d . . . . .
H13N H 0.515314 0.020373 0.124467 0.041 Uiso 1 1 calc R U . . .
H13O H 0.594291 0.013886 0.171591 0.041 Uiso 1 1 calc R U . . .
C136 C 0.6145(4) -0.0555(3) 0.1220(2) 0.0485(14) Uani 1 1 d . . . . .
H13P H 0.662130 -0.029707 0.106333 0.073 Uiso 1 1 calc R U . . .
H13Q H 0.571001 -0.080733 0.098368 0.073 Uiso 1 1 calc R U . . .
H13R H 0.652456 -0.084791 0.144881 0.073 Uiso 1 1 calc R U . . .
C137 C 0.3649(3) -0.0241(2) 0.07400(15) 0.0235(9) Uani 1 1 d . . . . .
H13S H 0.439149 -0.028803 0.074852 0.028 Uiso 1 1 calc R U . . .
H13T H 0.333080 -0.032259 0.041154 0.028 Uiso 1 1 calc R U . . .
C138 C 0.3415(3) 0.0433(2) 0.08755(15) 0.0231(9) Uani 1 1 d . . . . .
C139 C 0.3462(3) 0.1018(2) 0.06488(15) 0.0254(10) Uani 1 1 d . . . . .
C140 C 0.3834(3) 0.1106(2) 0.01754(16) 0.0282(10) Uani 1 1 d . . . . .
H14A H 0.349514 0.078681 -0.005108 0.034 Uiso 1 1 calc R U . . .
H14B H 0.364455 0.154379 0.005297 0.034 Uiso 1 1 calc R U . . .
C141 C 0.4964(4) 0.1025(4) 0.0205(2) 0.0575(18) Uani 1 1 d . . . . .
H14C H 0.517722 0.111518 -0.010394 0.086 Uiso 1 1 calc R U . . .
H14D H 0.514962 0.058056 0.029973 0.086 Uiso 1 1 calc R U . . .
H14E H 0.530309 0.132678 0.044019 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3068(7) 0.0286(4) 0.4692(3) 0.0371(19) Uani 0.71 1 d . . P A 1
C13 C 0.3851(7) 0.0613(5) 0.4555(3) 0.0396(19) Uani 0.71 1 d . . P A 1
C29 C 0.2817(7) 0.0184(5) 0.5179(3) 0.0423(19) Uani 0.71 1 d . . P A 1
H29A H 0.344546 0.023885 0.540346 0.051 Uiso 0.71 1 calc R U P A 1
H29B H 0.258974 -0.026894 0.520539 0.051 Uiso 0.71 1 calc R U P A 1
C30 C 0.2020(10) 0.0622(5) 0.5329(4) 0.081(4) Uani 0.71 1 d . . P A 1
H30A H 0.201896 0.058606 0.567116 0.122 Uiso 0.71 1 calc R U P A 1
H30B H 0.135368 0.049602 0.516548 0.122 Uiso 0.71 1 calc R U P A 1
H30C H 0.216573 0.106962 0.524759 0.122 Uiso 0.71 1 calc R U P A 1
C31 C 0.4693(9) 0.0970(6) 0.4857(3) 0.052(2) Uani 0.71 1 d . . P A 1
H31A H 0.531446 0.096271 0.470116 0.063 Uiso 0.71 1 calc R U P A 1
H31B H 0.484568 0.075151 0.516752 0.063 Uiso 0.71 1 calc R U P A 1
C32 C 0.4375(10) 0.1680(5) 0.4933(4) 0.090(4) Uani 0.71 1 d . . P A 1
H32A H 0.492349 0.190469 0.513142 0.134 Uiso 0.71 1 calc R U P A 1
H32B H 0.376085 0.168581 0.508787 0.134 Uiso 0.71 1 calc R U P A 1
H32C H 0.424008 0.189801 0.462569 0.134 Uiso 0.71 1 calc R U P A 1
C12A C 0.2777(13) 0.0531(9) 0.4662(6) 0.020(4) Uiso 0.29 1 d . . P A 2
C13A C 0.3584(14) 0.0864(9) 0.4534(7) 0.022(5) Uiso 0.29 1 d . . P A 2
C29A C 0.2444(18) 0.0495(12) 0.5155(8) 0.037(5) Uiso 0.29 1 d . . P A 2
H29C H 0.260757 0.090708 0.532533 0.044 Uiso 0.29 1 calc R U P A 2
H29D H 0.170135 0.042867 0.512625 0.044 Uiso 0.29 1 calc R U P A 2
C30A C 0.2977(19) -0.0051(12) 0.5426(10) 0.061(6) Uiso 0.29 1 d . . P A 2
H30D H 0.367563 0.007713 0.554143 0.092 Uiso 0.29 1 calc R U P A 2
H30E H 0.298428 -0.042906 0.521945 0.092 Uiso 0.29 1 calc R U P A 2
H30F H 0.262157 -0.015937 0.569530 0.092 Uiso 0.29 1 calc R U P A 2
C31A C 0.4385(17) 0.1246(12) 0.4841(8) 0.032(6) Uiso 0.29 1 d . . P A 2
H31C H 0.411470 0.139281 0.512962 0.038 Uiso 0.29 1 calc R U P A 2
H31D H 0.457185 0.163254 0.466690 0.038 Uiso 0.29 1 calc R U P A 2
C32A C 0.5320(18) 0.0827(10) 0.4977(8) 0.046(5) Uiso 0.29 1 d . . P A 2
H32D H 0.585367 0.108603 0.515792 0.069 Uiso 0.29 1 calc R U P A 2
H32E H 0.556347 0.066223 0.469024 0.069 Uiso 0.29 1 calc R U P A 2
H32F H 0.514461 0.046266 0.517049 0.069 Uiso 0.29 1 calc R U P A 2
Cl1 Cl 0.3315(3) -0.27177(14) 0.48594(8) 0.1291(12) Uani 1 1 d . . . . .
C1S C 0.3348(5) -0.2612(3) 0.5454(2) 0.0565(16) Uani 1 1 d . . . . .
H1SA H 0.283213 -0.290455 0.556678 0.068 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45401(16) -0.27907(9) 0.57744(7) 0.0758(5) Uani 1 1 d . . . . .
Cl3 Cl 0.30129(14) -0.17994(10) 0.55676(7) 0.0791(6) Uani 1 1 d . . . . .
C2S C -0.2498(7) -0.2709(4) 0.1604(3) 0.089(3) Uani 1 1 d . . . . .
H2SA H -0.275289 -0.316245 0.162349 0.107 Uiso 1 1 calc R U . . .
Cl4 Cl -0.1375(2) -0.26545(18) 0.19388(11) 0.1384(12) Uani 1 1 d . . . . .
Cl5 Cl -0.2418(2) -0.25258(16) 0.09995(10) 0.1307(10) Uani 1 1 d . . . . .
Cl6 Cl -0.33895(18) -0.21809(12) 0.18033(10) 0.1032(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 91.22(15) . . ?
N1 Ni1 N4 88.44(15) . . ?
N2 Ni1 N4 176.10(15) . . ?
N1 Ni1 N3 176.59(17) . . ?
N2 Ni1 N3 88.91(16) . . ?
N4 Ni1 N3 91.66(16) . . ?
N5 Ni2 N8 88.86(15) . . ?
N5 Ni2 N7 172.77(15) . . ?
N8 Ni2 N7 91.17(15) . . ?
N5 Ni2 N6 91.34(15) . . ?
N8 Ni2 N6 173.30(15) . . ?
N7 Ni2 N6 89.46(15) . . ?
C4 N1 C1 105.7(3) . . ?
C4 N1 Ni1 126.2(3) . . ?
C1 N1 Ni1 127.6(3) . . ?
C9 N2 C6 105.1(4) . . ?
C9 N2 Ni1 128.4(3) . . ?
C6 N2 Ni1 126.3(3) . . ?
C14 N3 C11 105.0(4) . . ?
C14 N3 Ni1 126.3(3) . . ?
C11 N3 Ni1 128.6(3) . . ?
C16 N4 C19 106.0(4) . . ?
C16 N4 Ni1 124.9(3) . . ?
C19 N4 Ni1 128.9(3) . . ?
C104 N5 C101 105.2(3) . . ?
C104 N5 Ni2 125.1(3) . . ?
C101 N5 Ni2 128.6(3) . . ?
C106 N6 C109 104.6(4) . . ?
C106 N6 Ni2 127.4(3) . . ?
C109 N6 Ni2 127.9(3) . . ?
C111 N7 C114 105.1(4) . . ?
C111 N7 Ni2 128.8(3) . . ?
C114 N7 Ni2 125.8(3) . . ?
C116 N8 C119 105.6(4) . . ?
C116 N8 Ni2 126.1(3) . . ?
C119 N8 Ni2 128.1(3) . . ?
C38 N9 C138 110.8(4) . . ?
C38 N9 H9A 124.6 . . ?
C138 N9 H9A 124.6 . . ?
N1 C1 C20 123.3(4) . . ?
N1 C1 C2 109.1(4) . . ?
C20 C1 C2 126.4(4) . . ?
C3 C2 C1 105.7(4) . . ?
C3 C2 C21 123.3(4) . . ?
C1 C2 C21 130.7(4) . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 C23 128.3(4) . . ?
C4 C3 C23 124.1(4) . . ?
N1 C4 C5 125.0(4) . . ?
N1 C4 C3 111.6(4) . . ?
C5 C4 C3 123.1(4) . . ?
C6 C5 C4 123.3(4) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C5 C6 N2 124.2(4) . . ?
C5 C6 C7 125.1(4) . . ?
N2 C6 C7 110.3(4) . . ?
C8 C7 C6 106.5(4) . . ?
C8 C7 C25 128.1(4) . . ?
C6 C7 C25 125.2(4) . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 C27 128.4(4) . . ?
C9 C8 C27 124.8(4) . . ?
C10 C9 N2 124.7(4) . . ?
C10 C9 C8 124.0(4) . . ?
N2 C9 C8 111.1(4) . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
C10 C11 N3 123.6(4) . . ?
C10 C11 C12 123.8(5) . . ?
N3 C11 C12 110.9(5) . . ?
C10 C11 C12A 125.2(8) . . ?
N3 C11 C12A 109.8(8) . . ?
N3 C14 C15 124.4(4) . . ?
N3 C14 C13 110.6(5) . . ?
C15 C14 C13 124.8(5) . . ?
N3 C14 C13A 108.5(8) . . ?
C15 C14 C13A 123.4(8) . . ?
C14 C15 C16 124.6(5) . . ?
C14 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
C15 C16 N4 124.9(4) . . ?
C15 C16 C17 124.0(4) . . ?
N4 C16 C17 110.6(4) . . ?
C18 C17 C16 107.4(4) . . ?
C18 C17 C33 128.3(4) . . ?
C16 C17 C33 124.3(4) . . ?
C17 C18 C19 107.0(4) . . ?
C17 C18 C35 122.9(4) . . ?
C19 C18 C35 130.1(4) . . ?
N4 C19 C20 123.7(4) . . ?
N4 C19 C18 108.8(4) . . ?
C20 C19 C18 127.5(4) . . ?
C1 C20 C19 121.1(4) . . ?
C1 C20 C37 120.3(4) . . ?
C19 C20 C37 118.5(4) . . ?
C2 C21 C22 112.0(4) . . ?
C2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 114.7(4) . . ?
C3 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C3 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.1(4) . . ?
C7 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C7 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.1(5) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C33 C34 112.9(4) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
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 . . ?
C36 C35 C18 114.0(4) . . ?
C36 C35 H35A 108.7 . . ?
C18 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C18 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
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 . . ?
C20 C37 C38 115.6(4) . . ?
C20 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C20 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
N9 C38 C39 107.3(4) . . ?
N9 C38 C37 120.6(4) . . ?
C39 C38 C37 131.9(4) . . ?
C38 C39 C139 107.5(4) . . ?
C38 C39 C40 125.1(4) . . ?
C139 C39 C40 127.4(4) . . ?
C39 C40 C41 113.3(4) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C101 C120 122.8(4) . . ?
N5 C101 C102 110.1(4) . . ?
C120 C101 C102 126.9(4) . . ?
C103 C102 C101 106.2(4) . . ?
C103 C102 C121 122.2(4) . . ?
C101 C102 C121 131.5(4) . . ?
C102 C103 C104 107.6(4) . . ?
C102 C103 C123 127.9(4) . . ?
C104 C103 C123 124.1(4) . . ?
C105 C104 N5 124.6(4) . . ?
C105 C104 C103 124.8(4) . . ?
N5 C104 C103 110.4(4) . . ?
C104 C105 C106 124.7(4) . . ?
C104 C105 H10B 117.7 . . ?
C106 C105 H10B 117.7 . . ?
N6 C106 C105 123.4(4) . . ?
N6 C106 C107 111.6(4) . . ?
C105 C106 C107 124.7(4) . . ?
C108 C107 C106 106.6(4) . . ?
C108 C107 C125 128.5(4) . . ?
C106 C107 C125 124.8(4) . . ?
C107 C108 C109 106.5(4) . . ?
C107 C108 C127 128.7(5) . . ?
C109 C108 C127 124.7(4) . . ?
C110 C109 N6 124.6(4) . . ?
C110 C109 C108 124.6(4) . . ?
N6 C109 C108 110.6(4) . . ?
C109 C110 C111 123.9(4) . . ?
C109 C110 H11A 118.1 . . ?
C111 C110 H11A 118.1 . . ?
N7 C111 C110 124.3(4) . . ?
N7 C111 C112 110.7(4) . . ?
C110 C111 C112 124.9(4) . . ?
C113 C112 C111 106.6(4) . . ?
C113 C112 C129 129.0(4) . . ?
C111 C112 C129 124.4(4) . . ?
C112 C113 C114 106.8(4) . . ?
C112 C113 C131 129.6(4) . . ?
C114 C113 C131 123.5(4) . . ?
C115 C114 N7 124.2(4) . . ?
C115 C114 C113 124.4(4) . . ?
N7 C114 C113 110.7(4) . . ?
C114 C115 C116 123.9(4) . . ?
C114 C115 H11B 118.1 . . ?
C116 C115 H11B 118.1 . . ?
N8 C116 C115 125.4(4) . . ?
N8 C116 C117 111.0(4) . . ?
C115 C116 C117 123.5(4) . . ?
C118 C117 C116 107.4(4) . . ?
C118 C117 C133 128.7(4) . . ?
C116 C117 C133 123.8(4) . . ?
C117 C118 C119 106.4(4) . . ?
C117 C118 C135 123.4(4) . . ?
C119 C118 C135 130.1(4) . . ?
C120 C119 N8 122.7(4) . . ?
C120 C119 C118 126.4(4) . . ?
N8 C119 C118 109.0(4) . . ?
C119 C120 C101 122.0(4) . . ?
C119 C120 C137 118.5(4) . . ?
C101 C120 C137 119.1(4) . . ?
C102 C121 C122 113.8(4) . . ?
C102 C121 H12A 108.8 . . ?
C122 C121 H12A 108.8 . . ?
C102 C121 H12B 108.8 . . ?
C122 C121 H12B 108.8 . . ?
H12A C121 H12B 107.7 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C103 C123 C124 112.1(4) . . ?
C103 C123 H12F 109.2 . . ?
C124 C123 H12F 109.2 . . ?
C103 C123 H12G 109.2 . . ?
C124 C123 H12G 109.2 . . ?
H12F C123 H12G 107.9 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C107 C125 C126 112.0(5) . . ?
C107 C125 H12K 109.2 . . ?
C126 C125 H12K 109.2 . . ?
C107 C125 H12L 109.2 . . ?
C126 C125 H12L 109.2 . . ?
H12K C125 H12L 107.9 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C108 C127 C128 113.6(4) . . ?
C108 C127 H12P 108.8 . . ?
C128 C127 H12P 108.8 . . ?
C108 C127 H12Q 108.8 . . ?
C128 C127 H12Q 108.8 . . ?
H12P C127 H12Q 107.7 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C112 C129 C130 112.4(4) . . ?
C112 C129 H12U 109.1 . . ?
C130 C129 H12U 109.1 . . ?
C112 C129 H12V 109.1 . . ?
C130 C129 H12V 109.1 . . ?
H12U C129 H12V 107.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C113 C131 C132 112.9(4) . . ?
C113 C131 H13D 109.0 . . ?
C132 C131 H13D 109.0 . . ?
C113 C131 H13E 109.0 . . ?
C132 C131 H13E 109.0 . . ?
H13D C131 H13E 107.8 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C117 C133 C134 112.3(4) . . ?
C117 C133 H13I 109.2 . . ?
C134 C133 H13I 109.2 . . ?
C117 C133 H13J 109.2 . . ?
C134 C133 H13J 109.2 . . ?
H13I C133 H13J 107.9 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C136 C135 C118 113.9(4) . . ?
C136 C135 H13N 108.8 . . ?
C118 C135 H13N 108.8 . . ?
C136 C135 H13O 108.8 . . ?
C118 C135 H13O 108.8 . . ?
H13N C135 H13O 107.7 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C138 C137 C120 112.6(3) . . ?
C138 C137 H13S 109.1 . . ?
C120 C137 H13S 109.1 . . ?
C138 C137 H13T 109.1 . . ?
C120 C137 H13T 109.1 . . ?
H13S C137 H13T 107.8 . . ?
N9 C138 C139 106.8(4) . . ?
N9 C138 C137 120.7(4) . . ?
C139 C138 C137 132.5(4) . . ?
C138 C139 C39 107.5(4) . . ?
C138 C139 C140 124.6(4) . . ?
C39 C139 C140 127.8(4) . . ?
C141 C140 C139 112.3(4) . . ?
C141 C140 H14A 109.1 . . ?
C139 C140 H14A 109.1 . . ?
C141 C140 H14B 109.1 . . ?
C139 C140 H14B 109.1 . . ?
H14A C140 H14B 107.9 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C13 C12 C11 106.1(6) . . ?
C13 C12 C29 128.4(8) . . ?
C11 C12 C29 125.0(7) . . ?
C12 C13 C14 107.1(7) . . ?
C12 C13 C31 128.7(7) . . ?
C14 C13 C31 123.7(7) . . ?
C12 C29 C30 115.9(9) . . ?
C12 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C12 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 110.2(11) . . ?
C13 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C13 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
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 . . ?
C13A C12A C11 106.0(14) . . ?
C13A C12A C29A 127.2(17) . . ?
C11 C12A C29A 125.9(15) . . ?
C12A C13A C14 105.7(15) . . ?
C12A C13A C31A 128.9(18) . . ?
C14 C13A C31A 123.9(16) . . ?
C30A C29A C12A 110(2) . . ?
C30A C29A H29C 109.7 . . ?
C12A C29A H29C 109.7 . . ?
C30A C29A H29D 109.7 . . ?
C12A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C13A C31A C32A 110(2) . . ?
C13A C31A H31C 109.7 . . ?
C32A C31A H31C 109.7 . . ?
C13A C31A H31D 109.7 . . ?
C32A C31A H31D 109.7 . . ?
H31C C31A H31D 108.2 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Cl1 C1S Cl2 113.0(4) . . ?
Cl1 C1S Cl3 109.2(3) . . ?
Cl2 C1S Cl3 109.5(3) . . ?
Cl1 C1S H1SA 108.3 . . ?
Cl2 C1S H1SA 108.3 . . ?
Cl3 C1S H1SA 108.3 . . ?
Cl4 C2S Cl6 111.3(5) . . ?
Cl4 C2S Cl5 112.0(4) . . ?
Cl6 C2S Cl5 108.0(5) . . ?
Cl4 C2S H2SA 108.5 . . ?
Cl6 C2S H2SA 108.5 . . ?
Cl5 C2S H2SA 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.916(4) . ?
Ni1 N2 1.926(4) . ?
Ni1 N4 1.927(4) . ?
Ni1 N3 1.938(4) . ?
Ni2 N5 1.935(4) . ?
Ni2 N8 1.935(4) . ?
Ni2 N7 1.935(3) . ?
Ni2 N6 1.945(4) . ?
N1 C4 1.369(5) . ?
N1 C1 1.392(5) . ?
N2 C9 1.376(6) . ?
N2 C6 1.380(6) . ?
N3 C14 1.368(6) . ?
N3 C11 1.378(6) . ?
N4 C16 1.372(6) . ?
N4 C19 1.384(6) . ?
N5 C104 1.376(5) . ?
N5 C101 1.391(6) . ?
N6 C106 1.361(5) . ?
N6 C109 1.379(6) . ?
N7 C111 1.370(6) . ?
N7 C114 1.386(5) . ?
N8 C116 1.362(5) . ?
N8 C119 1.393(6) . ?
N9 C38 1.363(5) . ?
N9 C138 1.373(5) . ?
N9 H9A 0.8800 . ?
C1 C20 1.392(6) . ?
C1 C2 1.483(6) . ?
C2 C3 1.363(6) . ?
C2 C21 1.506(6) . ?
C3 C4 1.428(6) . ?
C3 C23 1.502(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.356(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.453(6) . ?
C7 C8 1.360(7) . ?
C7 C25 1.491(6) . ?
C8 C9 1.436(6) . ?
C8 C27 1.508(7) . ?
C9 C10 1.368(7) . ?
C10 C11 1.367(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.462(9) . ?
C11 C12A 1.469(18) . ?
C14 C15 1.369(7) . ?
C14 C13 1.464(9) . ?
C14 C13A 1.51(2) . ?
C15 C16 1.370(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.426(6) . ?
C17 C18 1.347(6) . ?
C17 C33 1.502(6) . ?
C18 C19 1.463(6) . ?
C18 C35 1.515(6) . ?
C19 C20 1.394(6) . ?
C20 C37 1.503(6) . ?
C21 C22 1.529(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.549(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C34 1.520(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.510(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.514(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.374(6) . ?
C39 C139 1.424(6) . ?
C39 C40 1.509(6) . ?
C40 C41 1.529(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C101 C120 1.411(6) . ?
C101 C102 1.446(6) . ?
C102 C103 1.359(6) . ?
C102 C121 1.508(6) . ?
C103 C104 1.433(6) . ?
C103 C123 1.500(6) . ?
C104 C105 1.373(6) . ?
C105 C106 1.380(6) . ?
C105 H10B 0.9500 . ?
C106 C107 1.444(6) . ?
C107 C108 1.341(7) . ?
C107 C125 1.508(6) . ?
C108 C109 1.452(6) . ?
C108 C127 1.496(7) . ?
C109 C110 1.362(6) . ?
C110 C111 1.378(6) . ?
C110 H11A 0.9500 . ?
C111 C112 1.459(6) . ?
C112 C113 1.351(7) . ?
C112 C129 1.490(7) . ?
C113 C114 1.448(6) . ?
C113 C131 1.501(7) . ?
C114 C115 1.357(6) . ?
C115 C116 1.373(6) . ?
C115 H11B 0.9500 . ?
C116 C117 1.433(6) . ?
C117 C118 1.351(6) . ?
C117 C133 1.494(6) . ?
C118 C119 1.463(6) . ?
C118 C135 1.516(6) . ?
C119 C120 1.388(6) . ?
C120 C137 1.507(6) . ?
C121 C122 1.539(7) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 C124 1.525(7) . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.523(8) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 C128 1.536(8) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C129 C130 1.547(8) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.508(8) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.548(7) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C135 C136 1.512(8) . ?
C135 H13N 0.9900 . ?
C135 H13O 0.9900 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 C138 1.490(6) . ?
C137 H13S 0.9900 . ?
C137 H13T 0.9900 . ?
C138 C139 1.377(6) . ?
C139 C140 1.510(6) . ?
C140 C141 1.504(7) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C12 C13 1.343(11) . ?
C12 C29 1.486(10) . ?
C13 C31 1.512(12) . ?
C29 C30 1.499(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.551(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12A C13A 1.37(3) . ?
C12A C29A 1.53(3) . ?
C13A C31A 1.51(3) . ?
C29A C30A 1.49(3) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.52(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
Cl1 C1S 1.706(7) . ?
C1S Cl2 1.762(7) . ?
C1S Cl3 1.778(7) . ?
C1S H1SA 1.0000 . ?
C2S Cl4 1.667(10) . ?
C2S Cl6 1.761(8) . ?
C2S Cl5 1.784(9) . ?
C2S H2SA 1.0000 . ?
