#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:22:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560293.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_1560293
loop_
_publ_author_name
'Liu, Guan-Lin'
'Wu, Hsin-Wei'
'Lin, Zheng-Ian'
'Liao, Min-Gan'
'Su, Yu-Chia'
'Chen, Chih-Kuang'
'Ko, Bao-Tsan'
_publ_section_title
;
 Synthesis of functional CO2-based polycarbonates via dinuclear nickel
 nitrophenolate-based catalysis for degradable surfactant and drug-loaded
 nanoparticle applications
;
_journal_issue                   9
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1244
_journal_page_last               1259
_journal_paper_doi               10.1039/D0PY01755H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C60 H70 Cl2 N12 Ni2 O14'
_chemical_formula_weight         1371.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-17 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.692(2)
_cell_angle_beta                 96.273(2)
_cell_angle_gamma                90.903(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9818(8)
_cell_length_b                   14.4796(8)
_cell_length_c                   17.1256(12)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      3.10
_cell_volume                     3092.1(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54678
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0906P)²+13.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                9158
_reflns_number_total             12715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py01755h2.cif
_cod_data_source_block           wn11_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560292--1560294.cif.
;
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               1560293
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.75090(4) 0.78686(4) 0.79592(3) 0.01882(16) Uani 1 1 d . . .
Ni2 Ni 0.57446(4) 0.80372(4) 0.66765(3) 0.01664(15) Uani 1 1 d . . .
O1 O 0.6879(2) 0.8900(2) 0.74441(18) 0.0184(6) Uani 1 1 d . . .
O2 O 0.6368(2) 0.7024(2) 0.72014(18) 0.0198(6) Uani 1 1 d . . .
O3 O 0.8412(2) 0.7589(2) 0.70183(19) 0.0232(7) Uani 1 1 d . . .
O4 O 0.9117(4) 0.8400(3) 0.5862(3) 0.0489(11) Uani 1 1 d . . .
O5 O 1.0772(4) 0.8402(4) 0.6173(4) 0.0804(18) Uani 1 1 d . . .
O6 O 1.1092(5) 0.4052(5) 0.5988(4) 0.095(2) Uani 1 1 d . . .
O7 O 1.1729(4) 0.4995(4) 0.5325(4) 0.087(2) Uani 1 1 d . . .
O8 O 0.4716(2) 0.8233(2) 0.75600(19) 0.0225(7) Uani 1 1 d . . .
O9 O 0.2853(3) 0.7226(3) 0.6928(3) 0.0426(10) Uani 1 1 d . . .
O10 O 0.1764(3) 0.7621(3) 0.7816(3) 0.0463(10) Uani 1 1 d . . .
O11 O 0.1220(3) 1.0972(3) 0.8739(3) 0.0404(9) Uani 1 1 d . . .
O12 O 0.2462(3) 1.2011(3) 0.8800(3) 0.0451(10) Uani 1 1 d . . .
O13 O 0.6318(3) 0.8392(2) 0.8759(2) 0.0286(8) Uani 1 1 d . . .
H13A H 0.5975 0.8834 0.8625 0.034 Uiso 1 1 d R . .
O14 O 0.6863(2) 0.7807(2) 0.58566(18) 0.0210(7) Uani 1 1 d . . .
H14A H 0.7300 0.8268 0.5906 0.025 Uiso 1 1 d R . .
N1 N 0.5318(3) 0.9250(2) 0.6325(2) 0.0181(7) Uani 1 1 d . . .
N2 N 0.5970(3) 1.0009(3) 0.6391(2) 0.0187(8) Uani 1 1 d . . .
N3 N 0.5537(3) 1.0753(3) 0.6191(2) 0.0233(8) Uani 1 1 d . . .
N4 N 0.4777(3) 0.6959(3) 0.5945(2) 0.0192(8) Uani 1 1 d . . .
N5 N 0.4573(3) 0.6139(3) 0.6138(2) 0.0204(8) Uani 1 1 d . . .
N6 N 0.4045(3) 0.5467(3) 0.5553(2) 0.0236(8) Uani 1 1 d . . .
N7 N 0.8640(3) 0.8812(3) 0.8586(2) 0.0245(8) Uani 1 1 d . . .
N8 N 0.7823(3) 0.6842(3) 0.8556(2) 0.0248(9) Uani 1 1 d . . .
N9 N 0.9908(4) 0.8032(4) 0.6089(3) 0.0426(12) Uani 1 1 d . . .
N10 N 1.1139(5) 0.4804(5) 0.5801(4) 0.0630(18) Uani 1 1 d . . .
N11 N 0.2511(3) 0.7794(3) 0.7482(3) 0.0318(10) Uani 1 1 d . . .
N12 N 0.2109(3) 1.1175(3) 0.8630(3) 0.0313(10) Uani 1 1 d . . .
C1 C 0.7438(3) 0.9566(3) 0.7260(3) 0.0187(9) Uani 1 1 d . . .
C2 C 0.7050(3) 1.0098(3) 0.6708(3) 0.0183(9) Uani 1 1 d . . .
C3 C 0.7656(3) 1.0788(3) 0.6504(3) 0.0213(9) Uani 1 1 d . . .
H3B H 0.7365 1.1106 0.6117 0.026 Uiso 1 1 calc R . .
C4 C 0.8676(3) 1.1020(3) 0.6856(3) 0.0223(9) Uani 1 1 d . A .
C5 C 0.9048(4) 1.0521(3) 0.7408(3) 0.0257(10) Uani 1 1 d . . .
H5A H 0.9745 1.0656 0.7652 0.031 Uiso 1 1 calc R . .
C6 C 0.8467(3) 0.9831(3) 0.7633(3) 0.0226(10) Uani 1 1 d . . .
C7 C 0.8973(4) 0.9477(3) 0.8295(3) 0.0271(10) Uani 1 1 d . . .
H7A H 0.9628 0.9774 0.8540 0.033 Uiso 1 1 calc R . .
C8 C 0.9306(4) 0.8620(4) 0.9275(3) 0.0356(12) Uani 1 1 d . . .
H8A H 0.8936 0.8771 0.9764 0.043 Uiso 1 1 calc R . .
H8B H 0.9944 0.9040 0.9391 0.043 Uiso 1 1 calc R . .
C9 C 0.9600(4) 0.7585(4) 0.9094(3) 0.0332(12) Uani 1 1 d . . .
H9A H 0.9807 0.7396 0.8538 0.040 Uiso 1 1 calc R . .
H9B H 1.0211 0.7530 0.9477 0.040 Uiso 1 1 calc R . .
C10 C 0.8749(4) 0.6895(4) 0.9156(3) 0.0347(12) Uani 1 1 d . . .
H10A H 0.9029 0.6250 0.9081 0.042 Uiso 1 1 calc R . .
H10B H 0.8535 0.7088 0.9710 0.042 Uiso 1 1 calc R . .
C11 C 0.7150(4) 0.6186(3) 0.8539(3) 0.0250(10) Uani 1 1 d . . .
H11A H 0.7313 0.5808 0.8911 0.030 Uiso 1 1 calc R . .
C12 C 0.6158(4) 0.5938(3) 0.8023(3) 0.0214(9) Uani 1 1 d . . .
C13 C 0.5824(3) 0.6343(3) 0.7372(3) 0.0192(9) Uani 1 1 d . . .
C14 C 0.4888(4) 0.5924(3) 0.6896(3) 0.0210(9) Uani 1 1 d . . .
C15 C 0.4296(4) 0.5236(3) 0.7097(3) 0.0247(10) Uani 1 1 d . . .
H15A H 0.3659 0.5004 0.6772 0.030 Uiso 1 1 calc R . .
C16 C 0.4602(4) 0.4869(3) 0.7762(3) 0.0246(10) Uani 1 1 d . . .
C17 C 0.5550(4) 0.5216(3) 0.8194(3) 0.0261(10) Uani 1 1 d . . .
H17A H 0.5805 0.4953 0.8629 0.031 Uiso 1 1 calc R . .
C18 C 0.4381(3) 0.9541(3) 0.6067(3) 0.0192(9) Uani 1 1 d . . .
C19 C 0.3379(4) 0.9089(3) 0.5938(3) 0.0234(10) Uani 1 1 d . . .
H19A H 0.3267 0.8466 0.6007 0.028 Uiso 1 1 calc R . .
C20 C 0.2583(4) 0.9603(3) 0.5707(3) 0.0247(10) Uani 1 1 d . . .
H20A H 0.1896 0.9332 0.5629 0.030 Uiso 1 1 calc R . .
C21 C 0.2735(4) 1.0526(4) 0.5579(3) 0.0293(11) Uani 1 1 d . . .
H21A H 0.2154 1.0840 0.5398 0.035 Uiso 1 1 calc R . .
C22 C 0.3685(4) 1.0968(4) 0.5710(3) 0.0290(11) Uani 1 1 d . . .
H22A H 0.3783 1.1586 0.5628 0.035 Uiso 1 1 calc R . .
C23 C 0.4526(3) 1.0470(3) 0.5972(3) 0.0213(9) Uani 1 1 d . . .
C24 C 0.9359(4) 1.1803(3) 0.6685(3) 0.0253(10) Uani 1 1 d . . .
C25 C 0.8767(6) 1.2361(6) 0.6107(5) 0.0238(16) Uani 0.60 1 d P A 1
H25A H 0.8033 1.2284 0.6119 0.036 Uiso 0.60 1 d PR A 1
H25B H 0.8974 1.3028 0.6288 0.036 Uiso 0.60 1 d PR A 1
H25C H 0.8930 1.2110 0.5563 0.036 Uiso 0.60 1 d PR A 1
C25' C 0.9223(13) 1.1791(13) 0.5826(11) 0.049(4) Uani 0.40 1 d P A 2
H25D H 0.8505 1.1873 0.5667 0.073 Uiso 0.40 1 d PR A 2
H25E H 0.9638 1.2303 0.5741 0.073 Uiso 0.40 1 d PR A 2
H25F H 0.9428 1.1192 0.5506 0.073 Uiso 0.40 1 d PR A 2
C26 C 1.0224(7) 1.1285(7) 0.6214(6) 0.037(2) Uani 0.60 1 d P A 1
H26A H 0.9943 1.0993 0.5663 0.056 Uiso 0.60 1 d PR A 1
H26B H 1.0775 1.1738 0.6219 0.056 Uiso 0.60 1 d PR A 1
H26C H 1.0490 1.0803 0.6466 0.056 Uiso 0.60 1 d PR A 1
C26' C 1.0561(11) 1.1672(12) 0.6924(9) 0.041(3) Uani 0.40 1 d P A 2
H26D H 1.0634 1.1282 0.7302 0.062 Uiso 0.40 1 d PR A 2
H26E H 1.0864 1.1367 0.6443 0.062 Uiso 0.40 1 d PR A 2
H26F H 1.0908 1.2285 0.7168 0.062 Uiso 0.40 1 d PR A 2
C27 C 0.9870(6) 1.2486(6) 0.7460(5) 0.0265(17) Uani 0.60 1 d P A 1
H27A H 1.0323 1.2924 0.7307 0.032 Uiso 0.60 1 d PR A 1
H27B H 1.0300 1.2118 0.7748 0.032 Uiso 0.60 1 d PR A 1
C27' C 0.9099(11) 1.2820(10) 0.7194(9) 0.036(3) Uani 0.40 1 d P A 2
H27C H 0.8404 1.2921 0.6989 0.043 Uiso 0.40 1 d PR A 2
H27D H 0.9541 1.3270 0.7047 0.043 Uiso 0.40 1 d PR A 2
C28 C 0.9149(7) 1.3123(4) 0.8108(4) 0.0541(18) Uani 1 1 d . . .
C29 C 0.8073(15) 1.2714(11) 0.8205(8) 0.061(5) Uani 0.60 1 d P A 1
H29A H 0.7760 1.3181 0.8603 0.092 Uiso 0.60 1 d PR A 1
H29B H 0.7638 1.2577 0.7695 0.092 Uiso 0.60 1 d PR A 1
H29C H 0.8154 1.2139 0.8383 0.092 Uiso 0.60 1 d PR A 1
C29' C 0.854(3) 1.390(4) 0.815(3) 0.26(4) Uani 0.40 1 d P A 2
H29D H 0.8140 1.4141 0.8591 0.386 Uiso 0.40 1 d PR A 2
H29E H 0.9082 1.4364 0.8158 0.386 Uiso 0.40 1 d PR A 2
H29F H 0.8092 1.3797 0.7642 0.386 Uiso 0.40 1 d PR A 2
C30 C 0.9854(13) 1.3061(13) 0.8748(11) 0.074(5) Uani 0.60 1 d P A 1
H30A H 0.9611 1.3401 0.9246 0.111 Uiso 0.60 1 d PR A 1
H30B H 0.9942 1.2405 0.8752 0.111 Uiso 0.60 1 d PR A 1
H30C H 1.0507 1.3346 0.8695 0.111 Uiso 0.60 1 d PR A 1
C30' C 0.858(5) 1.251(3) 0.852(3) 0.23(4) Uani 0.40 1 d P A 2
H30D H 0.8151 1.2872 0.8897 0.350 Uiso 0.40 1 d PR A 2
H30E H 0.8157 1.2051 0.8099 0.350 Uiso 0.40 1 d PR A 2
H30F H 0.9070 1.2177 0.8802 0.350 Uiso 0.40 1 d PR A 2
C31 C 0.9029(12) 1.4143(9) 0.8011(14) 0.101(8) Uani 0.60 1 d P A 1
H31A H 0.8591 1.4424 0.8417 0.152 Uiso 0.60 1 d PR A 1
H31B H 0.9681 1.4501 0.8118 0.152 Uiso 0.60 1 d PR A 1
H31C H 0.8699 1.4153 0.7484 0.152 Uiso 0.60 1 d PR A 1
C31' C 0.999(3) 1.363(2) 0.8825(19) 0.123(16) Uani 0.40 1 d P A 2
H31D H 0.9683 1.4034 0.9265 0.185 Uiso 0.40 1 d PR A 2
H31E H 1.0344 1.3133 0.9013 0.185 Uiso 0.40 1 d PR A 2
H31F H 1.0473 1.3996 0.8629 0.185 Uiso 0.40 1 d PR A 2
C32 C 0.3907(4) 0.4136(4) 0.7989(3) 0.0314(11) Uani 1 1 d . . .
C33 C 0.4484(7) 0.3662(7) 0.8574(7) 0.109(4) Uani 1 1 d . . .
H33A H 0.5027 0.3283 0.8308 0.163 Uiso 1 1 d R . .
H33B H 0.4004 0.3242 0.8744 0.163 Uiso 1 1 d R . .
H33C H 0.4802 0.4148 0.9052 0.163 Uiso 1 1 d R . .
C34 C 0.3485(8) 0.3374(5) 0.7233(5) 0.080(3) Uani 1 1 d . . .
H34A H 0.4063 0.3067 0.6960 0.120 Uiso 1 1 calc R . .
H34B H 0.3053 0.3667 0.6865 0.120 Uiso 1 1 calc R . .
H34C H 0.3066 0.2893 0.7386 0.120 Uiso 1 1 calc R . .
C35 C 0.2941(10) 0.4597(6) 0.8309(9) 0.138(6) Uani 1 1 d . . .
H35A H 0.2535 0.4706 0.7819 0.166 Uiso 1 1 calc R . .
H35B H 0.2560 0.4070 0.8442 0.166 Uiso 1 1 calc R . .
C36 C 0.2757(5) 0.5424(5) 0.8944(4) 0.0487(15) Uani 1 1 d . . .
C37 C 0.3504(7) 0.6286(5) 0.9058(6) 0.083(3) Uani 1 1 d . . .
H37A H 0.3237 0.6846 0.9418 0.124 Uiso 1 1 calc R . .
H37B H 0.3567 0.6412 0.8529 0.124 Uiso 1 1 calc R . .
H37C H 0.4186 0.6151 0.9299 0.124 Uiso 1 1 calc R . .
C38 C 0.2706(13) 0.5148(12) 0.9733(6) 0.178(8) Uani 1 1 d . . .
H38A H 0.2296 0.4546 0.9627 0.267 Uiso 1 1 d R . .
H38B H 0.2377 0.5651 1.0110 0.267 Uiso 1 1 d R . .
H38C H 0.3408 0.5068 0.9975 0.267 Uiso 1 1 d R . .
C39 C 0.1717(9) 0.5733(12) 0.8775(16) 0.246(14) Uani 1 1 d . . .
H39A H 0.1220 0.5355 0.8971 0.369 Uiso 1 1 calc R . .
H39B H 0.1550 0.5642 0.8188 0.369 Uiso 1 1 calc R . .
H39C H 0.1681 0.6411 0.9052 0.369 Uiso 1 1 calc R . .
C40 C 0.4350(3) 0.6799(3) 0.5165(3) 0.0206(9) Uani 1 1 d . . .
C41 C 0.4337(4) 0.7375(3) 0.4615(3) 0.0237(10) Uani 1 1 d . . .
H41A H 0.4636 0.8007 0.4772 0.028 Uiso 1 1 calc R . .
C42 C 0.3876(4) 0.6984(4) 0.3848(3) 0.0294(11) Uani 1 1 d . . .
H42A H 0.3867 0.7351 0.3459 0.035 Uiso 1 1 calc R . .
C43 C 0.3404(4) 0.6042(4) 0.3603(3) 0.0336(12) Uani 1 1 d . . .
H43A H 0.3093 0.5799 0.3059 0.040 Uiso 1 1 calc R . .
C44 C 0.3390(4) 0.5485(3) 0.4136(3) 0.0299(11) Uani 1 1 d . . .
H44A H 0.3064 0.4863 0.3977 0.036 Uiso 1 1 calc R . .
C45 C 0.3876(4) 0.5868(3) 0.4927(3) 0.0239(10) Uani 1 1 d . . .
C46 C 0.9029(4) 0.6937(3) 0.6728(3) 0.0236(10) Uani 1 1 d . . .
C47 C 0.9810(4) 0.7101(4) 0.6252(3) 0.0304(11) Uani 1 1 d . . .
C48 C 1.0515(4) 0.6426(4) 0.5956(4) 0.0404(14) Uani 1 1 d . . .
H48A H 1.1039 0.6568 0.5653 0.048 Uiso 1 1 calc R . .
C49 C 1.0431(4) 0.5547(4) 0.6116(4) 0.0426(15) Uani 1 1 d . . .
C50 C 0.9678(5) 0.5336(4) 0.6563(4) 0.0433(14) Uani 1 1 d . . .
H50A H 0.9627 0.4716 0.6652 0.052 Uiso 1 1 calc R . .
C51 C 0.9003(4) 0.6010(4) 0.6878(3) 0.0322(11) Uani 1 1 d . . .
H51A H 0.8510 0.5860 0.7203 0.039 Uiso 1 1 calc R . .
C52 C 0.4089(4) 0.8913(3) 0.7761(3) 0.0232(10) Uani 1 1 d . . .
C53 C 0.2998(4) 0.8760(3) 0.7774(3) 0.0253(10) Uani 1 1 d . . .
C54 C 0.2357(4) 0.9485(4) 0.8055(3) 0.0263(10) Uani 1 1 d . . .
H54A H 0.1642 0.9353 0.8073 0.032 Uiso 1 1 calc R . .
C55 C 0.2775(4) 1.0413(4) 0.8310(3) 0.0274(10) Uani 1 1 d . . .
C56 C 0.3821(4) 1.0623(4) 0.8294(3) 0.0266(10) Uani 1 1 d . . .
H56A H 0.4092 1.1265 0.8461 0.032 Uiso 1 1 calc R . .
C57 C 0.4456(4) 0.9881(3) 0.8029(3) 0.0274(10) Uani 1 1 d . . .
H57A H 0.5172 1.0025 0.8027 0.033 Uiso 1 1 calc R . .
C58 C 0.5997(6) 0.8153(5) 0.9452(4) 0.0496(16) Uani 1 1 d . . .
H58A H 0.5635 0.8686 0.9764 0.074 Uiso 1 1 calc R . .
H58B H 0.6606 0.8024 0.9794 0.074 Uiso 1 1 calc R . .
H58C H 0.5529 0.7582 0.9278 0.074 Uiso 1 1 calc R . .
C59 C 0.6980(4) 0.6963(4) 0.5221(3) 0.0327(12) Uani 1 1 d . . .
H59A H 0.7582 0.7057 0.4946 0.049 Uiso 1 1 calc R . .
H59B H 0.6354 0.6840 0.4827 0.049 Uiso 1 1 calc R . .
H59C H 0.7082 0.6416 0.5455 0.049 Uiso 1 1 calc R . .
C1S C 0.6923(9) 1.0738(7) 0.9344(8) 0.114(4) Uani 1 1 d . . .
H1SA H 0.6395 1.0347 0.9508 0.137 Uiso 1 1 calc R B 1
H1SB H 0.7199 1.0325 0.8865 0.137 Uiso 1 1 calc R B 1
Cl1S Cl 0.6284(2) 1.1684(2) 0.9029(2) 0.1177(11) Uani 1 1 d . C .
Cl2S Cl 0.7849(5) 1.1014(3) 1.0066(2) 0.143(2) Uani 0.70 1 d P C 1
Cl3S Cl 0.6089(8) 1.0760(7) 1.0036(6) 0.105(3) Uani 0.30 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N7 Ni1 O2 171.62(14) . . ?
N7 Ni1 N8 96.63(16) . . ?
O2 Ni1 N8 91.25(14) . . ?
N7 Ni1 O1 89.83(14) . . ?
O2 Ni1 O1 82.97(12) . . ?
N8 Ni1 O1 167.45(14) . . ?
N7 Ni1 O3 87.06(15) . . ?
O2 Ni1 O3 88.13(13) . . ?
N8 Ni1 O3 105.24(14) . . ?
O1 Ni1 O3 85.77(12) . . ?
N7 Ni1 O13 96.10(15) . . ?
O2 Ni1 O13 86.77(13) . . ?
N8 Ni1 O13 89.58(15) . . ?
O1 Ni1 O13 79.02(12) . . ?
O3 Ni1 O13 164.43(13) . . ?
O1 Ni2 O2 83.05(12) . . ?
O1 Ni2 N4 168.89(13) . . ?
O2 Ni2 N4 86.42(13) . . ?
O1 Ni2 N1 85.37(13) . . ?
O2 Ni2 N1 168.32(14) . . ?
N4 Ni2 N1 105.23(15) . . ?
O1 Ni2 O8 93.07(12) . . ?
O2 Ni2 O8 85.65(12) . . ?
N4 Ni2 O8 89.67(14) . . ?
N1 Ni2 O8 93.47(13) . . ?
O1 Ni2 O14 84.25(12) . . ?
O2 Ni2 O14 90.33(12) . . ?
N4 Ni2 O14 92.27(13) . . ?
N1 Ni2 O14 90.02(13) . . ?
O8 Ni2 O14 175.42(13) . . ?
C1 O1 Ni2 125.2(3) . . ?
C1 O1 Ni1 123.5(3) . . ?
Ni2 O1 Ni1 96.52(12) . . ?
C13 O2 Ni1 125.6(3) . . ?
C13 O2 Ni2 124.3(3) . . ?
Ni1 O2 Ni2 97.45(12) . . ?
C46 O3 Ni1 136.3(3) . . ?
C52 O8 Ni2 128.8(3) . . ?
C58 O13 Ni1 133.9(4) . . ?
C58 O13 H13A 113.1 . . ?
Ni1 O13 H13A 113.0 . . ?
C59 O14 Ni2 127.8(3) . . ?
C59 O14 H14A 116.0 . . ?
Ni2 O14 H14A 116.2 . . ?
N2 N1 C18 103.7(3) . . ?
N2 N1 Ni2 124.1(3) . . ?
C18 N1 Ni2 132.0(3) . . ?
N3 N2 N1 115.4(3) . . ?
N3 N2 C2 118.5(3) . . ?
N1 N2 C2 126.0(3) . . ?
N2 N3 C23 104.1(4) . . ?
N5 N4 C40 103.8(3) . . ?
N5 N4 Ni2 123.2(3) . . ?
C40 N4 Ni2 132.1(3) . . ?
N6 N5 N4 115.5(4) . . ?
N6 N5 C14 118.1(4) . . ?
N4 N5 C14 126.4(4) . . ?
N5 N6 C45 104.3(4) . . ?
C7 N7 C8 115.9(4) . . ?
C7 N7 Ni1 121.0(3) . . ?
C8 N7 Ni1 121.0(3) . . ?
C11 N8 C10 114.5(4) . . ?
C11 N8 Ni1 121.4(3) . . ?
C10 N8 Ni1 123.1(3) . . ?
O5 N9 O4 123.4(5) . . ?
O5 N9 C47 117.8(5) . . ?
O4 N9 C47 118.8(5) . . ?
O6 N10 O7 125.2(6) . . ?
O6 N10 C49 119.1(7) . . ?
O7 N10 C49 115.7(7) . . ?
O9 N11 O10 124.4(5) . . ?
O9 N11 C53 118.9(4) . . ?
O10 N11 C53 116.7(4) . . ?
O11 N12 O12 122.3(4) . . ?
O11 N12 C55 119.1(4) . . ?
O12 N12 C55 118.6(4) . . ?
O1 C1 C6 121.8(4) . . ?
O1 C1 C2 123.1(4) . . ?
C6 C1 C2 115.0(4) . . ?
C3 C2 C1 122.7(4) . . ?
C3 C2 N2 116.5(4) . . ?
C1 C2 N2 120.5(4) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3B 119.2 . . ?
C2 C3 H3B 119.2 . . ?
C5 C4 C3 115.9(4) . . ?
C5 C4 C24 120.3(4) . . ?
C3 C4 C24 123.8(4) . . ?
C4 C5 C6 124.3(4) . . ?
C4 C5 H5A 117.8 . . ?
C6 C5 H5A 117.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 115.0(4) . . ?
C1 C6 C7 124.5(4) . . ?
N7 C7 C6 127.7(4) . . ?
N7 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
N7 C8 C9 111.3(4) . . ?
N7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 114.4(5) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N8 C10 C9 113.9(4) . . ?
N8 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
N8 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N8 C11 C12 128.6(4) . . ?
N8 C11 H11A 115.7 . . ?
C12 C11 H11A 115.7 . . ?
C17 C12 C13 120.7(4) . . ?
C17 C12 C11 114.8(4) . . ?
C13 C12 C11 124.5(4) . . ?
O2 C13 C12 122.2(4) . . ?
O2 C13 C14 122.7(4) . . ?
C12 C13 C14 115.0(4) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 N5 116.9(4) . . ?
C13 C14 N5 120.3(4) . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C17 C16 C15 115.9(4) . . ?
C17 C16 C32 123.2(4) . . ?
C15 C16 C32 121.0(4) . . ?
C16 C17 C12 123.4(4) . . ?
C16 C17 H17A 118.3 . . ?
C12 C17 H17A 118.3 . . ?
N1 C18 C23 108.0(4) . . ?
N1 C18 C19 130.8(4) . . ?
C23 C18 C19 121.1(4) . . ?
C20 C19 C18 115.9(4) . . ?
C20 C19 H19A 122.1 . . ?
C18 C19 H19A 122.1 . . ?
C19 C20 C21 122.9(4) . . ?
C19 C20 H20A 118.5 . . ?
C21 C20 H20A 118.5 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 H22A 121.4 . . ?
C23 C22 H22A 121.4 . . ?
N3 C23 C18 108.7(4) . . ?
N3 C23 C22 130.0(4) . . ?
C18 C23 C22 121.3(4) . . ?
C25' C24 C27 135.5(8) . . ?
C25' C24 C4 111.4(7) . . ?
C27 C24 C4 112.2(5) . . ?
C25' C24 C26 67.0(8) . . ?
C27 C24 C26 108.1(6) . . ?
C4 C24 C26 106.3(5) . . ?
C25' C24 C27' 108.5(9) . . ?
C27 C24 C27' 46.2(6) . . ?
C4 C24 C27' 111.0(6) . . ?
C26 C24 C27' 140.9(7) . . ?
C25' C24 C25 41.0(8) . . ?
C27 C24 C25 111.1(5) . . ?
C4 C24 C25 113.0(4) . . ?
C26 C24 C25 105.8(6) . . ?
C27' C24 C25 70.2(6) . . ?
C25' C24 C26' 107.1(9) . . ?
C27 C24 C26' 63.7(7) . . ?
C4 C24 C26' 111.7(7) . . ?
C26 C24 C26' 46.1(7) . . ?
C27' C24 C26' 106.9(9) . . ?
C25 C24 C26' 132.8(7) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25D 102.3 . . ?
H25A C25 H25D 71.5 . . ?
H25B C25 H25D 145.0 . . ?
H25C C25 H25D 44.1 . . ?
C24 C25 H25E 85.8 . . ?
H25A C25 H25E 154.3 . . ?
H25B C25 H25E 83.3 . . ?
H25C C25 H25E 44.9 . . ?
H25D C25 H25E 85.3 . . ?
C24 C25' H25C 135.2 . . ?
C24 C25' H25D 108.8 . . ?
H25C C25' H25D 46.4 . . ?
C24 C25' H25E 109.6 . . ?
H25C C25' H25E 64.7 . . ?
H25D C25' H25E 109.5 . . ?
C24 C25' H25F 110.0 . . ?
H25C C25' H25F 113.6 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24 C25' H26A 89.4 . . ?
H25C C25' H26A 135.2 . . ?
H25D C25' H26A 135.8 . . ?
H25E C25' H26A 101.0 . . ?
H25F C25' H26A 27.8 . . ?
C24 C26 H25F 82.7 . . ?
C24 C26 H26A 109.2 . . ?
H25F C26 H26A 28.1 . . ?
C24 C26 H26B 109.7 . . ?
H25F C26 H26B 111.8 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H25F C26 H26C 129.3 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26E 119.3 . . ?
H25F C26 H26E 152.1 . . ?
H26A C26 H26E 130.7 . . ?
H26B C26 H26E 47.2 . . ?
H26C C26 H26E 62.7 . . ?
C24 C26' H26B 91.3 . . ?
C24 C26' H26C 90.9 . . ?
H26B C26' H26C 74.4 . . ?
C24 C26' H26D 109.4 . . ?
H26B C26' H26D 143.8 . . ?
H26C C26' H26D 75.8 . . ?
C24 C26' H26E 109.1 . . ?
H26B C26' H26E 34.4 . . ?
H26C C26' H26E 47.1 . . ?
H26D C26' H26E 109.5 . . ?
C24 C26' H26F 109.9 . . ?
H26B C26' H26F 89.6 . . ?
H26C C26' H26F 154.2 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24 C26' H27B 82.3 . . ?
H26B C26' H27B 150.7 . . ?
H26C C26' H27B 133.9 . . ?
H26D C26' H27B 64.1 . . ?
H26E C26' H27B 168.5 . . ?
H26F C26' H27B 66.3 . . ?
C24 C27 C28 119.8(6) . . ?
C24 C27 H26F 89.7 . . ?
C28 C27 H26F 150.0 . . ?
C24 C27 H27A 107.6 . . ?
C28 C27 H27A 107.4 . . ?
H26F C27 H27A 53.3 . . ?
C24 C27 H27B 107.3 . . ?
C28 C27 H27B 107.2 . . ?
H26F C27 H27B 65.2 . . ?
H27A C27 H27B 107.0 . . ?
C24 C27 H27D 85.1 . . ?
C28 C27 H27D 78.3 . . ?
H26F C27 H27D 100.2 . . ?
H27A C27 H27D 53.6 . . ?
H27B C27 H27D 160.1 . . ?
C28 C27' C24 125.0(9) . . ?
C28 C27' H27A 87.4 . . ?
C24 C27' H27A 80.0 . . ?
C28 C27' H27C 106.0 . . ?
C24 C27' H27C 105.7 . . ?
H27A C27' H27C 157.0 . . ?
C28 C27' H27D 106.1 . . ?
C24 C27' H27D 106.3 . . ?
H27A C27' H27D 51.1 . . ?
H27C C27' H27D 106.4 . . ?
C30 C28 C29' 122(3) . . ?
C30 C28 C30' 77(3) . . ?
C29' C28 C30' 104(3) . . ?
C30 C28 C27' 135.5(11) . . ?
C29' C28 C27' 96(2) . . ?
C30' C28 C27' 118.2(17) . . ?
C30 C28 C31 114.0(10) . . ?
C29' C28 C31 31.5(17) . . ?
C30' C28 C31 134(2) . . ?
C27' C28 C31 86.0(11) . . ?
C30 C28 C29 109.8(10) . . ?
C29' C28 C29 78(2) . . ?
C30' C28 C29 35(3) . . ?
C27' C28 C29 99.2(9) . . ?
C31 C28 C29 108.8(10) . . ?
C30 C28 C31' 31.0(15) . . ?
C29' C28 C31' 96(3) . . ?
C30' C28 C31' 100(3) . . ?
C27' C28 C31' 135.4(16) . . ?
C31 C28 C31' 83.1(16) . . ?
C29 C28 C31' 125.3(16) . . ?
C30 C28 C27 90.7(9) . . ?
C29' C28 C27 136.8(15) . . ?
C30' C28 C27 111.3(17) . . ?
C27' C28 C27 45.0(6) . . ?
C31 C28 C27 112.7(11) . . ?
C29 C28 C27 119.9(7) . . ?
C31' C28 C27 101.4(14) . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.9 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H30D 98.9 . . ?
H29A C29 H30D 48.7 . . ?
H29B C29 H30D 149.3 . . ?
H29C C29 H30D 68.7 . . ?
C28 C29 H30E 103.9 . . ?
H29A C29 H30E 135.4 . . ?
H29B C29 H30E 86.4 . . ?
H29C C29 H30E 28.6 . . ?
H30D C29 H30E 97.2 . . ?
C28 C29' H29D 122.0 . . ?
C28 C29' H29E 97.2 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 108.2 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C29' H31A 132.6 . . ?
H29D C29' H31A 56.1 . . ?
H29E C29' H31A 54.3 . . ?
H29F C29' H31A 116.5 . . ?
C28 C29' H31C 102.3 . . ?
H29D C29' H31C 135.6 . . ?
H29E C29' H31C 59.6 . . ?
H29F C29' H31C 51.2 . . ?
H31A C29' H31C 94.0 . . ?
C28 C30 H30A 109.0 . . ?
C28 C30 H30B 110.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 108.9 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H31D 95.2 . . ?
H30A C30 H31D 35.8 . . ?
H30B C30 H31D 144.0 . . ?
H30C C30 H31D 84.0 . . ?
C28 C30 H31E 158.4 . . ?
H30A C30 H31E 80.9 . . ?
H30B C30 H31E 82.7 . . ?
H30C C30 H31E 49.6 . . ?
H31D C30 H31E 81.7 . . ?
C28 C30' H29A 89.0 . . ?
C28 C30' H29C 133.9 . . ?
H29A C30' H29C 84.8 . . ?
C28 C30' H30D 112.1 . . ?
H29A C30' H30D 36.2 . . ?
H29C C30' H30D 88.4 . . ?
C28 C30' H30E 106.5 . . ?
H29A C30' H30E 91.3 . . ?
H29C C30' H30E 28.6 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.8 . . ?
H29A C30' H30F 145.5 . . ?
H29C C30' H30F 100.3 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31 H29E 129.4 . . ?
C28 C31 H29F 83.4 . . ?
H29E C31 H29F 125.5 . . ?
C28 C31 H31A 103.5 . . ?
H29E C31 H31A 54.7 . . ?
H29F C31 H31A 78.3 . . ?
C28 C31 H31B 112.3 . . ?
H29E C31 H31B 55.5 . . ?
H29F C31 H31B 159.2 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 112.5 . . ?
H29E C31 H31C 117.8 . . ?
H29F C31 H31C 50.2 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31' H30A 92.6 . . ?
C28 C31' H30C 102.1 . . ?
H30A C31' H30C 116.1 . . ?
C28 C31' H31D 111.7 . . ?
H30A C31' H31D 54.5 . . ?
H30C C31' H31D 144.7 . . ?
C28 C31' H31E 107.3 . . ?
H30A C31' H31E 67.8 . . ?
H30C C31' H31E 48.4 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.3 . . ?
H30A C31' H31F 157.3 . . ?
H30C C31' H31F 66.2 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33 C32 C34 108.6(7) . . ?
C33 C32 C35 112.1(8) . . ?
C34 C32 C35 103.7(7) . . ?
C33 C32 C16 111.8(5) . . ?
C34 C32 C16 109.9(4) . . ?
C35 C32 C16 110.4(5) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.7 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 134.4(10) . . ?
C36 C35 H35A 103.6 . . ?
C32 C35 H35A 103.6 . . ?
C36 C35 H35B 103.6 . . ?
C32 C35 H35B 103.6 . . ?
H35A C35 H35B 105.3 . . ?
C35 C36 C39 109.2(13) . . ?
C35 C36 C38 110.1(9) . . ?
C39 C36 C38 102.5(12) . . ?
C35 C36 C37 115.5(6) . . ?
C39 C36 C37 107.3(8) . . ?
C38 C36 C37 111.4(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.4 . . ?
C36 C38 H38B 109.3 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 131.1(4) . . ?
N4 C40 C45 107.9(4) . . ?
C41 C40 C45 120.9(4) . . ?
C42 C41 C40 116.8(4) . . ?
C42 C41 H41A 121.6 . . ?
C40 C41 H41A 121.6 . . ?
C41 C42 C43 122.4(5) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 117.2(5) . . ?
C43 C44 H44A 121.4 . . ?
C45 C44 H44A 121.4 . . ?
N6 C45 C44 130.2(4) . . ?
N6 C45 C40 108.4(4) . . ?
C44 C45 C40 121.2(4) . . ?
O3 C46 C47 121.8(4) . . ?
O3 C46 C51 122.9(4) . . ?
C47 C46 C51 115.2(4) . . ?
C48 C47 C46 123.3(5) . . ?
C48 C47 N9 117.8(5) . . ?
C46 C47 N9 118.8(4) . . ?
C49 C48 C47 118.0(5) . . ?
C49 C48 H48A 121.0 . . ?
C47 C48 H48A 121.0 . . ?
C48 C49 C50 121.5(5) . . ?
C48 C49 N10 120.1(6) . . ?
C50 C49 N10 118.3(6) . . ?
C51 C50 C49 120.6(6) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C46 121.2(5) . . ?
C50 C51 H51A 119.4 . . ?
C46 C51 H51A 119.4 . . ?
O8 C52 C57 121.2(4) . . ?
O8 C52 C53 123.8(4) . . ?
C57 C52 C53 114.9(4) . . ?
C54 C53 C52 123.1(4) . . ?
C54 C53 N11 116.5(4) . . ?
C52 C53 N11 120.4(4) . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 H54A 120.7 . . ?
C55 C54 H54A 120.7 . . ?
C54 C55 C56 121.8(4) . . ?
C54 C55 N12 118.7(4) . . ?
C56 C55 N12 119.5(4) . . ?
C57 C56 C55 118.6(5) . . ?
C57 C56 H56A 120.7 . . ?
C55 C56 H56A 120.7 . . ?
C56 C57 C52 123.0(4) . . ?
C56 C57 H57A 118.5 . . ?
C52 C57 H57A 118.5 . . ?
O13 C58 H58A 109.5 . . ?
O13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O14 C59 H59A 109.5 . . ?
O14 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O14 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cl2S C1S Cl3S 89.1(8) . . ?
Cl2S C1S Cl1S 117.9(6) . . ?
Cl3S C1S Cl1S 90.7(7) . . ?
Cl2S C1S H1SA 107.8 . . ?
Cl3S C1S H1SA 36.7 . . ?
Cl1S C1S H1SA 107.8 . . ?
Cl2S C1S H1SB 107.8 . . ?
Cl3S C1S H1SB 143.8 . . ?
Cl1S C1S H1SB 107.8 . . ?
H1SA C1S H1SB 107.2 . . ?
C1S Cl1S Cl3S 43.1(5) . . ?
C1S Cl3S Cl1S 46.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N7 2.006(4) . ?
Ni1 O2 2.022(3) . ?
Ni1 N8 2.029(4) . ?
Ni1 O1 2.056(3) . ?
Ni1 O3 2.057(3) . ?
Ni1 O13 2.194(3) . ?
Ni2 O1 2.035(3) . ?
Ni2 O2 2.040(3) . ?
Ni2 N4 2.046(4) . ?
Ni2 N1 2.061(4) . ?
Ni2 O8 2.095(3) . ?
Ni2 O14 2.101(3) . ?
O1 C1 1.319(5) . ?
O2 C13 1.314(5) . ?
O3 C46 1.285(5) . ?
O4 N9 1.235(7) . ?
O5 N9 1.214(6) . ?
O6 N10 1.213(9) . ?
O7 N10 1.253(9) . ?
O8 C52 1.291(6) . ?
O9 N11 1.217(6) . ?
O10 N11 1.231(6) . ?
O11 N12 1.231(6) . ?
O12 N12 1.239(6) . ?
O13 C58 1.420(6) . ?
O13 H13A 0.8503 . ?
O14 C59 1.439(6) . ?
O14 H14A 0.8501 . ?
N1 N2 1.350(5) . ?
N1 C18 1.358(6) . ?
N2 N3 1.325(5) . ?
N2 C2 1.440(6) . ?
N3 C23 1.353(6) . ?
N4 N5 1.341(5) . ?
N4 C40 1.350(6) . ?
N5 N6 1.325(5) . ?
N5 C14 1.429(6) . ?
N6 C45 1.343(6) . ?
N7 C7 1.280(6) . ?
N7 C8 1.472(6) . ?
N8 C11 1.273(6) . ?
N8 C10 1.482(6) . ?
N9 C47 1.449(7) . ?
N10 C49 1.463(7) . ?
N11 C53 1.468(6) . ?
N12 C55 1.447(6) . ?
C1 C6 1.419(6) . ?
C1 C2 1.420(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.392(6) . ?
C3 H3B 0.9500 . ?
C4 C5 1.381(7) . ?
C4 C24 1.534(6) . ?
C5 C6 1.395(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.458(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.516(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.465(7) . ?
C11 H11A 0.9500 . ?
C12 C17 1.408(6) . ?
C12 C13 1.416(6) . ?
C13 C14 1.421(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.397(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(7) . ?
C16 C32 1.533(6) . ?
C17 H17A 0.9500 . ?
C18 C23 1.407(6) . ?
C18 C19 1.417(6) . ?
C19 C20 1.364(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.423(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.349(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.412(7) . ?
C22 H22A 0.9500 . ?
C24 C25' 1.457(17) . ?
C24 C27 1.518(9) . ?
C24 C26 1.546(9) . ?
C24 C27' 1.572(15) . ?
C24 C25 1.575(9) . ?
C24 C26' 1.596(14) . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C25 H25D 0.9216 . ?
C25' H25C 0.7973 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9600 . ?
C26 H26E 0.8717 . ?
C26' H26B 1.2934 . ?
C26' H26C 1.2997 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9599 . ?
C26' H26F 0.9599 . ?
C27 C28 1.642(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9601 . ?
C27' C28 1.510(15) . ?
C27' H27C 0.9600 . ?
C27' H27D 0.9601 . ?
C28 C30 1.371(16) . ?
C28 C29' 1.38(4) . ?
C28 C30' 1.50(3) . ?
C28 C31 1.535(14) . ?
C28 C29 1.55(2) . ?
C28 C31' 1.57(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9600 . ?
C29 H30D 1.1420 . ?
C29 H30E 0.9400 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C29' H31A 0.7746 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9600 . ?
C30 H31E 0.7296 . ?
C30' H29C 0.7401 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9601 . ?
C30' H30F 0.9599 . ?
C31 H29E 0.3541 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9602 . ?
C31' H30A 1.0284 . ?
C31' H30C 0.8143 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9598 . ?
C31' H31F 0.9602 . ?
C32 C33 1.496(9) . ?
C32 C34 1.515(9) . ?
C32 C35 1.519(11) . ?
C33 H33A 0.9799 . ?
C33 H33B 0.9801 . ?
C33 H33C 0.9799 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.442(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.451(13) . ?
C36 C38 1.512(13) . ?
C36 C37 1.526(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9799 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.406(6) . ?
C40 C45 1.415(6) . ?
C41 C42 1.358(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.428(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.363(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.401(7) . ?
C44 H44A 0.9500 . ?
C46 C47 1.423(7) . ?
C46 C51 1.429(7) . ?
C47 C48 1.389(8) . ?
C48 C49 1.372(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.383(9) . ?
C50 C51 1.369(7) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.416(7) . ?
C52 C53 1.434(7) . ?
C53 C54 1.373(7) . ?
C54 C55 1.385(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.392(7) . ?
C56 C57 1.380(7) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C1S Cl2S 1.595(11) . ?
C1S Cl3S 1.686(16) . ?
C1S Cl1S 1.780(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1S Cl3S 2.467(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ni2 O1 C1 140.1(3) . . . . ?
N4 Ni2 O1 C1 121.3(7) . . . . ?
N1 Ni2 O1 C1 -41.4(3) . . . . ?
O8 Ni2 O1 C1 -134.7(3) . . . . ?
O14 Ni2 O1 C1 49.1(3) . . . . ?
O2 Ni2 O1 Ni1 0.57(12) . . . . ?
N4 Ni2 O1 Ni1 -18.3(7) . . . . ?
N1 Ni2 O1 Ni1 179.04(14) . . . . ?
O8 Ni2 O1 Ni1 85.81(13) . . . . ?
O14 Ni2 O1 Ni1 -90.47(13) . . . . ?
N7 Ni1 O1 C1 34.6(3) . . . . ?
O2 Ni1 O1 C1 -141.1(3) . . . . ?
N8 Ni1 O1 C1 155.8(6) . . . . ?
O3 Ni1 O1 C1 -52.5(3) . . . . ?
O13 Ni1 O1 C1 130.8(3) . . . . ?
N7 Ni1 O1 Ni2 175.13(15) . . . . ?
O2 Ni1 O1 Ni2 -0.57(12) . . . . ?
N8 Ni1 O1 Ni2 -63.6(7) . . . . ?
O3 Ni1 O1 Ni2 88.06(13) . . . . ?
O13 Ni1 O1 Ni2 -88.63(13) . . . . ?
N7 Ni1 O2 C13 -172.9(9) . . . . ?
N8 Ni1 O2 C13 26.9(3) . . . . ?
O1 Ni1 O2 C13 -141.9(3) . . . . ?
O3 Ni1 O2 C13 132.1(3) . . . . ?
O13 Ni1 O2 C13 -62.6(3) . . . . ?
N7 Ni1 O2 Ni2 -30.4(10) . . . . ?
N8 Ni1 O2 Ni2 169.40(15) . . . . ?
O1 Ni1 O2 Ni2 0.57(12) . . . . ?
O3 Ni1 O2 Ni2 -85.39(13) . . . . ?
O13 Ni1 O2 Ni2 79.90(13) . . . . ?
O1 Ni2 O2 C13 142.6(3) . . . . ?
N4 Ni2 O2 C13 -41.0(3) . . . . ?
N1 Ni2 O2 C13 135.1(6) . . . . ?
O8 Ni2 O2 C13 49.0(3) . . . . ?
O14 Ni2 O2 C13 -133.2(3) . . . . ?
O1 Ni2 O2 Ni1 -0.58(12) . . . . ?
N4 Ni2 O2 Ni1 175.84(14) . . . . ?
N1 Ni2 O2 Ni1 -8.1(7) . . . . ?
O8 Ni2 O2 Ni1 -94.21(13) . . . . ?
O14 Ni2 O2 Ni1 83.59(13) . . . . ?
N7 Ni1 O3 C46 100.5(4) . . . . ?
O2 Ni1 O3 C46 -86.3(4) . . . . ?
N8 Ni1 O3 C46 4.5(5) . . . . ?
O1 Ni1 O3 C46 -169.4(4) . . . . ?
O13 Ni1 O3 C46 -157.2(5) . . . . ?
O1 Ni2 O8 C52 84.6(4) . . . . ?
O2 Ni2 O8 C52 167.4(4) . . . . ?
N4 Ni2 O8 C52 -106.2(4) . . . . ?
N1 Ni2 O8 C52 -0.9(4) . . . . ?
O14 Ni2 O8 C52 138.7(14) . . . . ?
N7 Ni1 O13 C58 -91.2(5) . . . . ?
O2 Ni1 O13 C58 96.7(5) . . . . ?
N8 Ni1 O13 C58 5.4(5) . . . . ?
O1 Ni1 O13 C58 -179.8(5) . . . . ?
O3 Ni1 O13 C58 167.8(5) . . . . ?
O1 Ni2 O14 C59 149.6(4) . . . . ?
O2 Ni2 O14 C59 66.6(4) . . . . ?
N4 Ni2 O14 C59 -19.8(4) . . . . ?
N1 Ni2 O14 C59 -125.1(4) . . . . ?
O8 Ni2 O14 C59 95.3(16) . . . . ?
O1 Ni2 N1 N2 24.9(3) . . . . ?
O2 Ni2 N1 N2 32.4(9) . . . . ?
N4 Ni2 N1 N2 -151.7(3) . . . . ?
O8 Ni2 N1 N2 117.7(3) . . . . ?
O14 Ni2 N1 N2 -59.4(3) . . . . ?
O1 Ni2 N1 C18 -147.8(4) . . . . ?
O2 Ni2 N1 C18 -140.3(6) . . . . ?
N4 Ni2 N1 C18 35.6(4) . . . . ?
O8 Ni2 N1 C18 -55.0(4) . . . . ?
O14 Ni2 N1 C18 128.0(4) . . . . ?
C18 N1 N2 N3 -0.6(5) . . . . ?
Ni2 N1 N2 N3 -175.0(3) . . . . ?
C18 N1 N2 C2 174.6(4) . . . . ?
Ni2 N1 N2 C2 0.2(6) . . . . ?
N1 N2 N3 C23 -0.4(5) . . . . ?
C2 N2 N3 C23 -176.0(4) . . . . ?
O1 Ni2 N4 N5 39.9(9) . . . . ?
O2 Ni2 N4 N5 21.2(3) . . . . ?
N1 Ni2 N4 N5 -158.0(3) . . . . ?
O8 Ni2 N4 N5 -64.5(3) . . . . ?
O14 Ni2 N4 N5 111.3(3) . . . . ?
O1 Ni2 N4 C40 -128.1(7) . . . . ?
O2 Ni2 N4 C40 -146.9(4) . . . . ?
N1 Ni2 N4 C40 34.0(4) . . . . ?
O8 Ni2 N4 C40 127.5(4) . . . . ?
O14 Ni2 N4 C40 -56.7(4) . . . . ?
C40 N4 N5 N6 -0.4(5) . . . . ?
Ni2 N4 N5 N6 -171.3(3) . . . . ?
C40 N4 N5 C14 178.1(4) . . . . ?
Ni2 N4 N5 C14 7.2(6) . . . . ?
N4 N5 N6 C45 -0.6(5) . . . . ?
C14 N5 N6 C45 -179.2(4) . . . . ?
O2 Ni1 N7 C7 -0.9(13) . . . . ?
N8 Ni1 N7 C7 159.2(4) . . . . ?
O1 Ni1 N7 C7 -31.6(4) . . . . ?
O3 Ni1 N7 C7 54.2(4) . . . . ?
O13 Ni1 N7 C7 -110.5(4) . . . . ?
O2 Ni1 N7 C8 -163.8(9) . . . . ?
N8 Ni1 N7 C8 -3.7(4) . . . . ?
O1 Ni1 N7 C8 165.5(4) . . . . ?
O3 Ni1 N7 C8 -108.7(4) . . . . ?
O13 Ni1 N7 C8 86.6(4) . . . . ?
N7 Ni1 N8 C11 160.5(4) . . . . ?
O2 Ni1 N8 C11 -22.4(4) . . . . ?
O1 Ni1 N8 C11 39.9(9) . . . . ?
O3 Ni1 N8 C11 -110.8(4) . . . . ?
O13 Ni1 N8 C11 64.4(4) . . . . ?
N7 Ni1 N8 C10 -7.7(4) . . . . ?
O2 Ni1 N8 C10 169.5(4) . . . . ?
O1 Ni1 N8 C10 -128.3(6) . . . . ?
O3 Ni1 N8 C10 81.1(4) . . . . ?
O13 Ni1 N8 C10 -103.8(4) . . . . ?
Ni2 O1 C1 C6 -150.6(3) . . . . ?
Ni1 O1 C1 C6 -21.3(6) . . . . ?
Ni2 O1 C1 C2 32.1(5) . . . . ?
Ni1 O1 C1 C2 161.5(3) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
C6 C1 C2 C3 4.0(6) . . . . ?
O1 C1 C2 N2 7.5(6) . . . . ?
C6 C1 C2 N2 -169.9(4) . . . . ?
N3 N2 C2 C3 -23.6(6) . . . . ?
N1 N2 C2 C3 161.3(4) . . . . ?
N3 N2 C2 C1 150.6(4) . . . . ?
N1 N2 C2 C1 -24.4(6) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
N2 C2 C3 C4 171.9(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C2 C3 C4 C24 -177.1(4) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C24 C4 C5 C6 176.7(4) . . . . ?
C4 C5 C6 C1 3.0(7) . . . . ?
C4 C5 C6 C7 -173.0(5) . . . . ?
O1 C1 C6 C5 178.3(4) . . . . ?
C2 C1 C6 C5 -4.3(6) . . . . ?
O1 C1 C6 C7 -6.1(7) . . . . ?
C2 C1 C6 C7 171.4(4) . . . . ?
C8 N7 C7 C6 -178.4(5) . . . . ?
Ni1 N7 C7 C6 17.9(7) . . . . ?
C5 C6 C7 N7 -175.9(5) . . . . ?
C1 C6 C7 N7 8.2(8) . . . . ?
C7 N7 C8 C9 -123.1(5) . . . . ?
Ni1 N7 C8 C9 40.6(6) . . . . ?
N7 C8 C9 C10 -76.5(6) . . . . ?
C11 N8 C10 C9 172.4(5) . . . . ?
Ni1 N8 C10 C9 -18.7(6) . . . . ?
C8 C9 C10 N8 63.8(6) . . . . ?
C10 N8 C11 C12 -179.8(5) . . . . ?
Ni1 N8 C11 C12 11.1(7) . . . . ?
N8 C11 C12 C17 -175.5(5) . . . . ?
N8 C11 C12 C13 7.1(8) . . . . ?
Ni1 O2 C13 C12 -18.1(6) . . . . ?
Ni2 O2 C13 C12 -151.2(3) . . . . ?
Ni1 O2 C13 C14 165.2(3) . . . . ?
Ni2 O2 C13 C14 32.2(6) . . . . ?
C17 C12 C13 O2 179.3(4) . . . . ?
C11 C12 C13 O2 -3.4(7) . . . . ?
C17 C12 C13 C14 -3.8(6) . . . . ?
C11 C12 C13 C14 173.4(4) . . . . ?
O2 C13 C14 C15 -177.3(4) . . . . ?
C12 C13 C14 C15 5.8(6) . . . . ?
O2 C13 C14 N5 8.8(6) . . . . ?
C12 C13 C14 N5 -168.1(4) . . . . ?
N6 N5 C14 C15 -26.1(6) . . . . ?
N4 N5 C14 C15 155.5(4) . . . . ?
N6 N5 C14 C13 148.2(4) . . . . ?
N4 N5 C14 C13 -30.3(6) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
N5 C14 C15 C16 170.9(4) . . . . ?
C14 C15 C16 C17 -1.9(7) . . . . ?
C14 C15 C16 C32 177.4(4) . . . . ?
C15 C16 C17 C12 3.9(7) . . . . ?
C32 C16 C17 C12 -175.3(5) . . . . ?
C13 C12 C17 C16 -1.0(7) . . . . ?
C11 C12 C17 C16 -178.5(4) . . . . ?
N2 N1 C18 C23 1.3(5) . . . . ?
Ni2 N1 C18 C23 175.1(3) . . . . ?
N2 N1 C18 C19 -175.3(5) . . . . ?
Ni2 N1 C18 C19 -1.5(7) . . . . ?
N1 C18 C19 C20 177.2(5) . . . . ?
C23 C18 C19 C20 0.9(7) . . . . ?
C18 C19 C20 C21 1.7(7) . . . . ?
C19 C20 C21 C22 -2.5(8) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
N2 N3 C23 C18 1.2(5) . . . . ?
N2 N3 C23 C22 179.3(5) . . . . ?
N1 C18 C23 N3 -1.6(5) . . . . ?
C19 C18 C23 N3 175.4(4) . . . . ?
N1 C18 C23 C22 -179.9(4) . . . . ?
C19 C18 C23 C22 -2.9(7) . . . . ?
C21 C22 C23 N3 -175.8(5) . . . . ?
C21 C22 C23 C18 2.1(7) . . . . ?
C5 C4 C24 C25' 141.4(9) . . . . ?
C3 C4 C24 C25' -41.1(10) . . . . ?
C5 C4 C24 C27 -47.7(7) . . . . ?
C3 C4 C24 C27 129.9(6) . . . . ?
C5 C4 C24 C26 70.2(7) . . . . ?
C3 C4 C24 C26 -112.2(6) . . . . ?
C5 C4 C24 C27' -97.5(7) . . . . ?
C3 C4 C24 C27' 80.0(8) . . . . ?
C5 C4 C24 C25 -174.2(5) . . . . ?
C3 C4 C24 C25 3.4(7) . . . . ?
C5 C4 C24 C26' 21.6(8) . . . . ?
C3 C4 C24 C26' -160.8(7) . . . . ?
C25' C24 C27 C28 106.5(13) . . . . ?
C4 C24 C27 C28 -61.4(7) . . . . ?
C26 C24 C27 C28 -178.3(6) . . . . ?
C27' C24 C27 C28 36.9(8) . . . . ?
C25 C24 C27 C28 66.1(8) . . . . ?
C26' C24 C27 C28 -165.5(9) . . . . ?
C25' C24 C27' C28 -179.9(11) . . . . ?
C27 C24 C27' C28 -43.7(10) . . . . ?
C4 C24 C27' C28 57.4(13) . . . . ?
C26 C24 C27' C28 -103.8(14) . . . . ?
C25 C24 C27' C28 165.2(13) . . . . ?
C26' C24 C27' C28 -64.6(13) . . . . ?
C24 C27' C28 C30 48(2) . . . . ?
C24 C27' C28 C29' -161(3) . . . . ?
C24 C27' C28 C30' -52(3) . . . . ?
C24 C27' C28 C31 168.7(12) . . . . ?
C24 C27' C28 C29 -82.9(13) . . . . ?
C24 C27' C28 C31' 93(2) . . . . ?
C24 C27' C28 C27 40.7(9) . . . . ?
C24 C27 C28 C30 145.5(10) . . . . ?
C24 C27 C28 C29' -73(4) . . . . ?
C24 C27 C28 C30' 70(3) . . . . ?
C24 C27 C28 C27' -39.6(9) . . . . ?
C24 C27 C28 C31 -97.9(9) . . . . ?
C24 C27 C28 C29 32.1(10) . . . . ?
C24 C27 C28 C31' 174.9(17) . . . . ?
C17 C16 C32 C33 -15.1(9) . . . . ?
C15 C16 C32 C33 165.6(7) . . . . ?
C17 C16 C32 C34 -135.8(6) . . . . ?
C15 C16 C32 C34 45.0(7) . . . . ?
C17 C16 C32 C35 110.3(8) . . . . ?
C15 C16 C32 C35 -68.9(9) . . . . ?
C33 C32 C35 C36 71.2(13) . . . . ?
C34 C32 C35 C36 -171.9(12) . . . . ?
C16 C32 C35 C36 -54.1(15) . . . . ?
C32 C35 C36 C39 157.8(13) . . . . ?
C32 C35 C36 C38 -90.4(14) . . . . ?
C32 C35 C36 C37 36.9(17) . . . . ?
N5 N4 C40 C41 -177.5(5) . . . . ?
Ni2 N4 C40 C41 -7.8(8) . . . . ?
N5 N4 C40 C45 1.2(5) . . . . ?
Ni2 N4 C40 C45 170.9(3) . . . . ?
N4 C40 C41 C42 176.8(5) . . . . ?
C45 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 -1.2(8) . . . . ?
N5 N6 C45 C44 177.4(5) . . . . ?
N5 N6 C45 C40 1.3(5) . . . . ?
C43 C44 C45 N6 -174.8(5) . . . . ?
C43 C44 C45 C40 0.8(8) . . . . ?
N4 C40 C45 N6 -1.7(5) . . . . ?
C41 C40 C45 N6 177.2(4) . . . . ?
N4 C40 C45 C44 -178.1(4) . . . . ?
C41 C40 C45 C44 0.7(7) . . . . ?
Ni1 O3 C46 C47 -157.8(4) . . . . ?
Ni1 O3 C46 C51 20.3(7) . . . . ?
O3 C46 C47 C48 177.3(5) . . . . ?
C51 C46 C47 C48 -0.9(7) . . . . ?
O3 C46 C47 N9 -0.1(7) . . . . ?
C51 C46 C47 N9 -178.3(5) . . . . ?
O5 N9 C47 C48 -43.4(8) . . . . ?
O4 N9 C47 C48 135.5(5) . . . . ?
O5 N9 C47 C46 134.3(6) . . . . ?
O4 N9 C47 C46 -46.9(7) . . . . ?
C46 C47 C48 C49 1.8(8) . . . . ?
N9 C47 C48 C49 179.4(5) . . . . ?
C47 C48 C49 C50 -0.6(9) . . . . ?
C47 C48 C49 N10 178.5(5) . . . . ?
O6 N10 C49 C48 175.8(7) . . . . ?
O7 N10 C49 C48 -6.8(9) . . . . ?
O6 N10 C49 C50 -5.1(10) . . . . ?
O7 N10 C49 C50 172.3(6) . . . . ?
C48 C49 C50 C51 -1.6(9) . . . . ?
N10 C49 C50 C51 179.3(5) . . . . ?
C49 C50 C51 C46 2.6(9) . . . . ?
O3 C46 C51 C50 -179.6(5) . . . . ?
C47 C46 C51 C50 -1.4(8) . . . . ?
Ni2 O8 C52 C57 -57.5(6) . . . . ?
Ni2 O8 C52 C53 125.8(4) . . . . ?
O8 C52 C53 C54 174.3(5) . . . . ?
C57 C52 C53 C54 -2.6(7) . . . . ?
O8 C52 C53 N11 -5.4(7) . . . . ?
C57 C52 C53 N11 177.7(4) . . . . ?
O9 N11 C53 C54 147.4(5) . . . . ?
O10 N11 C53 C54 -31.5(7) . . . . ?
O9 N11 C53 C52 -33.0(7) . . . . ?
O10 N11 C53 C52 148.2(5) . . . . ?
C52 C53 C54 C55 2.5(7) . . . . ?
N11 C53 C54 C55 -177.9(4) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C53 C54 C55 N12 -178.2(4) . . . . ?
O11 N12 C55 C54 6.9(7) . . . . ?
O12 N12 C55 C54 -174.5(5) . . . . ?
O11 N12 C55 C56 -170.9(5) . . . . ?
O12 N12 C55 C56 7.7(7) . . . . ?
C54 C55 C56 C57 -1.3(8) . . . . ?
N12 C55 C56 C57 176.4(5) . . . . ?
C55 C56 C57 C52 1.1(8) . . . . ?
O8 C52 C57 C56 -176.2(5) . . . . ?
C53 C52 C57 C56 0.8(7) . . . . ?
Cl2S C1S Cl1S Cl3S -89.3(10) . . . . ?
Cl2S C1S Cl3S Cl1S 117.9(6) . . . . ?
