#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308511.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_4308511
loop_
_publ_author_name
'Serhiy Demeshko'
'Guido Leibeling'
'Walter Maringgele'
'Franc Meyer'
'Christopher Mennerich'
'Hans-Henning Klauss'
'Hans Pritzkow'
_publ_section_title
;
Structural Variety and Magnetic Properties of Tetranuclear Nickel(II)
Complexes with a Central μ4-Azide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              519
_journal_page_last               528
_journal_paper_doi               10.1021/ic049251p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C86 H142 N11 Ni4 O8 S8, Cl O4'
_chemical_formula_sum            'C86 H142 Cl N11 Ni4 O12 S8'
_chemical_formula_weight         2048.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.391(2)
_cell_length_b                   16.515(2)
_cell_length_c                   18.416(2)
_cell_measurement_temperature    106(2)
_cell_volume                     4839.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30326
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         14795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                11505
_reflns_number_total             14795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049251psi20041101_063453_4.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4839.2(11)
_cod_database_code               4308511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.81962(5) 0.75022(4) 0.38143(4) 0.01721(17) Uani 1 1 d . . .
Ni2 Ni 0.81391(5) 0.68451(4) 0.61846(4) 0.01675(16) Uani 1 1 d . . .
Ni3 Ni 0.61320(5) 0.82124(5) 0.38050(4) 0.01768(17) Uani 1 1 d . . .
Ni4 Ni 0.74532(5) 0.89066(4) 0.61615(4) 0.01820(17) Uani 1 1 d . . .
Cl1 Cl 1.18062(11) 0.78214(11) 0.27266(9) 0.0338(4) Uani 1 1 d . . .
S1 S 0.92845(10) 0.85515(9) 0.43886(8) 0.0222(3) Uani 1 1 d . . .
S2 S 0.89668(14) 0.67642(16) 0.10656(10) 0.0489(5) Uani 1 1 d . . .
S3 S 0.69546(10) 0.59096(10) 0.56172(9) 0.0237(3) Uani 1 1 d . . .
S4 S 0.97900(15) 0.54919(15) 0.89778(10) 0.0485(5) Uani 1 1 d . . .
S5 S 0.53397(10) 0.71825(10) 0.43782(9) 0.0239(3) Uani 1 1 d . . .
S6 S 0.40006(13) 0.89883(15) 0.10157(10) 0.0479(5) Uani 1 1 d . . .
S7 S 0.83386(10) 0.98179(10) 0.55655(9) 0.0233(3) Uani 1 1 d . . .
S8 S 0.74457(14) 1.03535(17) 0.89164(10) 0.0524(6) Uani 1 1 d . . .
O1 O 0.7328(3) 0.6729(3) 0.3192(2) 0.0226(9) Uani 1 1 d . . .
O2 O 0.6060(3) 0.7332(3) 0.3024(2) 0.0232(9) Uani 1 1 d . . .
O3 O 0.7847(3) 0.8382(3) 0.3027(2) 0.0252(10) Uani 1 1 d . . .
O4 O 0.6671(3) 0.8972(3) 0.3184(2) 0.0224(9) Uani 1 1 d . . .
O5 O 0.7446(3) 0.7002(3) 0.6958(2) 0.0243(10) Uani 1 1 d . . .
O6 O 0.6841(3) 0.8239(3) 0.6786(2) 0.0248(9) Uani 1 1 d . . .
O7 O 0.9081(3) 0.7534(3) 0.6780(2) 0.0251(10) Uani 1 1 d . . .
O8 O 0.8567(3) 0.8778(3) 0.6941(2) 0.0245(10) Uani 1 1 d . . .
O9 O 1.2119(3) 0.7885(4) 0.3520(3) 0.0451(14) Uani 1 1 d . . .
O10 O 1.1074(4) 0.8321(4) 0.2489(3) 0.0581(16) Uani 1 1 d . . .
O11 O 1.1490(4) 0.6996(3) 0.2555(3) 0.0521(15) Uani 1 1 d . . .
O12 O 1.2421(5) 0.7957(7) 0.2345(4) 0.111(4) Uani 1 1 d . . .
N1 N 0.8689(3) 0.6657(3) 0.4634(3) 0.0174(10) Uani 1 1 d . . .
N2 N 0.8790(3) 0.6564(3) 0.5386(3) 0.0171(10) Uani 1 1 d . . .
N3 N 0.9156(3) 0.7003(3) 0.3328(3) 0.0228(11) Uani 1 1 d . . .
N4 N 0.8786(3) 0.5775(3) 0.6698(3) 0.0211(11) Uani 1 1 d . . .
N5 N 0.6074(3) 0.9067(3) 0.4604(3) 0.0159(10) Uani 1 1 d . . .
N6 N 0.6373(3) 0.9171(3) 0.5354(3) 0.0169(10) Uani 1 1 d . . .
N7 N 0.4914(3) 0.8706(3) 0.3297(3) 0.0234(12) Uani 1 1 d . . .
N8 N 0.7092(3) 0.9989(3) 0.6644(3) 0.0206(11) Uani 1 1 d . . .
N9 N 0.7303(3) 0.7857(3) 0.4337(3) 0.0203(11) Uani 1 1 d . . .
N10 N 0.7478(3) 0.7856(3) 0.4992(3) 0.0183(10) Uani 1 1 d . . .
N11 N 0.7648(3) 0.7872(3) 0.5641(3) 0.0189(10) Uani 1 1 d . . .
C1 C 0.9368(4) 0.5989(4) 0.5616(3) 0.0175(12) Uani 1 1 d . . .
C2 C 0.9662(4) 0.5693(4) 0.5011(3) 0.0194(12) Uani 1 1 d . . .
H2 H 1.0072 0.5286 0.5015 0.018(11) Uiso 1 1 calc R . .
C3 C 0.9215(4) 0.6134(4) 0.4410(3) 0.0212(13) Uani 1 1 d . . .
C4 C 0.9201(4) 0.6141(4) 0.3594(3) 0.0191(12) Uani 1 1 d . . .
H4A H 0.8708 0.5835 0.3309 0.024(3) Uiso 1 1 calc R . .
H4B H 0.9716 0.5880 0.3513 0.024(3) Uiso 1 1 calc R . .
C5 C 0.9976(4) 0.7408(4) 0.3621(3) 0.0216(13) Uani 1 1 d . . .
H5A H 1.0344 0.7305 0.3277 0.024(3) Uiso 1 1 calc R . .
H5B H 1.0250 0.7173 0.4114 0.024(3) Uiso 1 1 calc R . .
C6 C 0.9880(4) 0.8312(4) 0.3706(3) 0.0242(13) Uani 1 1 d . . .
H6A H 0.9593 0.8546 0.3216 0.024(3) Uiso 1 1 calc R . .
H6B H 1.0444 0.8563 0.3861 0.024(3) Uiso 1 1 calc R . .
C7 C 0.9964(4) 0.8169(4) 0.5247(3) 0.0270(14) Uani 1 1 d . . .
H7A H 0.9709 0.8300 0.5668 0.028(6) Uiso 1 1 calc R . .
H7B H 0.9991 0.7571 0.5213 0.028(6) Uiso 1 1 calc R . .
C8 C 1.0857(5) 0.8506(5) 0.5420(5) 0.048(2) Uani 1 1 d . . .
H8A H 1.1133 0.8341 0.5027 0.090(7) Uiso 1 1 calc R . .
H8B H 1.1174 0.8294 0.5903 0.090(7) Uiso 1 1 calc R . .
H8C H 1.0837 0.9098 0.5442 0.090(7) Uiso 1 1 calc R . .
C9 C 0.8867(4) 0.7066(4) 0.2499(3) 0.0269(15) Uani 1 1 d . . .
H9A H 0.8839 0.7647 0.2360 0.036(5) Uiso 1 1 calc R . .
H9B H 0.8289 0.6846 0.2344 0.036(5) Uiso 1 1 calc R . .
C10 C 0.9411(5) 0.6632(5) 0.2056(3) 0.0350(17) Uani 1 1 d . . .
H10A H 0.9441 0.6048 0.2181 0.036(5) Uiso 1 1 calc R . .
H10B H 0.9988 0.6855 0.2191 0.036(5) Uiso 1 1 calc R . .
C11 C 0.9312(7) 0.7792(6) 0.0943(5) 0.064(3) Uani 1 1 d . . .
H11A H 0.9097 0.8166 0.1274 0.134(18) Uiso 1 1 calc R . .
H11B H 0.9934 0.7817 0.1082 0.134(18) Uiso 1 1 calc R . .
C12 C 0.9000(11) 0.8043(10) 0.0160(6) 0.124(6) Uani 1 1 d . . .
H12A H 0.9112 0.7614 -0.0171 0.090(7) Uiso 1 1 calc R . .
H12B H 0.9285 0.8541 0.0071 0.090(7) Uiso 1 1 calc R . .
H12C H 0.8393 0.8140 0.0058 0.090(7) Uiso 1 1 calc R . .
C13 C 0.9582(4) 0.5781(4) 0.6434(3) 0.0241(14) Uani 1 1 d . . .
H13A H 0.9854 0.5242 0.6513 0.024(3) Uiso 1 1 calc R . .
H13B H 0.9977 0.6187 0.6719 0.024(3) Uiso 1 1 calc R . .
C14 C 0.8303(4) 0.5036(4) 0.6427(3) 0.0229(13) Uani 1 1 d . . .
H14A H 0.8490 0.4592 0.6790 0.024(3) Uiso 1 1 calc R . .
H14B H 0.8418 0.4870 0.5944 0.024(3) Uiso 1 1 calc R . .
C15 C 0.7371(4) 0.5163(4) 0.6322(4) 0.0269(14) Uani 1 1 d . . .
H15A H 0.7258 0.5336 0.6803 0.024(3) Uiso 1 1 calc R . .
H15B H 0.7076 0.4642 0.6178 0.024(3) Uiso 1 1 calc R . .
C16 C 0.7139(4) 0.5443(4) 0.4772(3) 0.0265(14) Uani 1 1 d . . .
H16A H 0.6912 0.5805 0.4342 0.028(6) Uiso 1 1 calc R . .
H16B H 0.7753 0.5398 0.4825 0.028(6) Uiso 1 1 calc R . .
C17 C 0.6743(5) 0.4597(5) 0.4595(5) 0.050(2) Uani 1 1 d . . .
H17A H 0.7007 0.4218 0.4992 0.090(7) Uiso 1 1 calc R . .
H17B H 0.6832 0.4407 0.4116 0.090(7) Uiso 1 1 calc R . .
H17C H 0.6139 0.4628 0.4565 0.090(7) Uiso 1 1 calc R . .
C18 C 0.8955(5) 0.5868(5) 0.7525(3) 0.0331(16) Uani 1 1 d . . .
H18A H 0.8410 0.5854 0.7668 0.036(5) Uiso 1 1 calc R . .
H18B H 0.9202 0.6411 0.7658 0.036(5) Uiso 1 1 calc R . .
C19 C 0.9532(5) 0.5245(5) 0.7994(4) 0.0387(18) Uani 1 1 d . . .
H19A H 1.0056 0.5209 0.7819 0.036(5) Uiso 1 1 calc R . .
H19B H 0.9255 0.4709 0.7921 0.036(5) Uiso 1 1 calc R . .
C20 C 0.8778(6) 0.5435(7) 0.9203(4) 0.060(3) Uani 1 1 d . . .
H20A H 0.8860 0.5536 0.9745 0.134(18) Uiso 1 1 calc R . .
H20B H 0.8420 0.5877 0.8935 0.134(18) Uiso 1 1 calc R . .
C21 C 0.8325(7) 0.4670(8) 0.9021(5) 0.073(3) Uani 1 1 d . . .
H21A H 0.8122 0.4621 0.8477 0.090(7) Uiso 1 1 calc R . .
H21B H 0.7846 0.4658 0.9253 0.090(7) Uiso 1 1 calc R . .
H21C H 0.8703 0.4218 0.9212 0.090(7) Uiso 1 1 calc R . .
C22 C 0.5913(4) 0.9755(4) 0.5581(3) 0.0224(13) Uani 1 1 d . . .
C23 C 0.5306(4) 1.0041(4) 0.4965(4) 0.0234(13) Uani 1 1 d . . .
H23 H 0.4898 1.0452 0.4958 0.018(11) Uiso 1 1 calc R . .
C24 C 0.5432(4) 0.9591(4) 0.4366(3) 0.0210(13) Uani 1 1 d . . .
C25 C 0.5003(4) 0.9579(4) 0.3554(3) 0.0244(14) Uani 1 1 d . . .
H25A H 0.5339 0.9884 0.3265 0.024(3) Uiso 1 1 calc R . .
H25B H 0.4443 0.9835 0.3472 0.024(3) Uiso 1 1 calc R . .
C26 C 0.4242(4) 0.8316(4) 0.3582(3) 0.0242(13) Uani 1 1 d . . .
H26A H 0.3693 0.8419 0.3229 0.024(3) Uiso 1 1 calc R . .
H26B H 0.4226 0.8559 0.4070 0.024(3) Uiso 1 1 calc R . .
C27 C 0.4379(4) 0.7410(4) 0.3678(4) 0.0261(14) Uani 1 1 d . . .
H27A H 0.4411 0.7168 0.3193 0.024(3) Uiso 1 1 calc R . .
H27B H 0.3894 0.7164 0.3829 0.024(3) Uiso 1 1 calc R . .
C28 C 0.5099(4) 0.7585(4) 0.5219(4) 0.0295(15) Uani 1 1 d . . .
H28A H 0.5585 0.7483 0.5646 0.028(6) Uiso 1 1 calc R . .
H28B H 0.5029 0.8179 0.5163 0.028(6) Uiso 1 1 calc R . .
C29 C 0.4320(5) 0.7237(5) 0.5406(5) 0.048(2) Uani 1 1 d . . .
H29A H 0.3835 0.7318 0.4982 0.090(7) Uiso 1 1 calc R . .
H29B H 0.4219 0.7511 0.5848 0.090(7) Uiso 1 1 calc R . .
H29C H 0.4400 0.6656 0.5508 0.090(7) Uiso 1 1 calc R . .
C30 C 0.4778(4) 0.8630(4) 0.2476(3) 0.0289(15) Uani 1 1 d . . .
H30A H 0.4699 0.8049 0.2342 0.036(5) Uiso 1 1 calc R . .
H30B H 0.5295 0.8812 0.2335 0.036(5) Uiso 1 1 calc R . .
C31 C 0.4022(4) 0.9109(5) 0.2002(4) 0.0324(16) Uani 1 1 d . . .
H31A H 0.4077 0.9689 0.2139 0.036(5) Uiso 1 1 calc R . .
H31B H 0.3492 0.8904 0.2101 0.036(5) Uiso 1 1 calc R . .
C32 C 0.3499(7) 0.7985(7) 0.0846(5) 0.075(3) Uani 1 1 d . . .
H32A H 0.3809 0.7589 0.1213 0.134(18) Uiso 1 1 calc R . .
H32B H 0.2913 0.8015 0.0900 0.134(18) Uiso 1 1 calc R . .
C33 C 0.3508(9) 0.7728(9) 0.0070(6) 0.112(6) Uani 1 1 d . . .
H33A H 0.3225 0.8138 -0.0287 0.090(7) Uiso 1 1 calc R . .
H33B H 0.3214 0.7209 -0.0042 0.090(7) Uiso 1 1 calc R . .
H33C H 0.4090 0.7668 0.0031 0.090(7) Uiso 1 1 calc R . .
C34 C 0.6145(4) 0.9990(4) 0.6385(3) 0.0233(14) Uani 1 1 d . . .
H34A H 0.5902 0.9601 0.6684 0.024(3) Uiso 1 1 calc R . .
H34B H 0.5922 1.0536 0.6449 0.024(3) Uiso 1 1 calc R . .
C35 C 0.7402(4) 1.0725(4) 0.6334(4) 0.0258(14) Uani 1 1 d . . .
H35A H 0.7387 1.1189 0.6671 0.024(3) Uiso 1 1 calc R . .
H35B H 0.7026 1.0851 0.5840 0.024(3) Uiso 1 1 calc R . .
C36 C 0.8296(4) 1.0611(4) 0.6246(4) 0.0252(14) Uani 1 1 d . . .
H36A H 0.8670 1.0466 0.6735 0.024(3) Uiso 1 1 calc R . .
H36B H 0.8501 1.1127 0.6079 0.024(3) Uiso 1 1 calc R . .
C37 C 0.7700(5) 1.0249(4) 0.4700(4) 0.0319(16) Uani 1 1 d . . .
H37A H 0.7683 0.9859 0.4288 0.028(6) Uiso 1 1 calc R . .
H37B H 0.7118 1.0319 0.4755 0.028(6) Uiso 1 1 calc R . .
C38 C 0.8022(5) 1.1070(6) 0.4483(5) 0.051(2) Uani 1 1 d . . .
H38A H 0.7969 1.1480 0.4854 0.090(7) Uiso 1 1 calc R . .
H38B H 0.7687 1.1234 0.3989 0.090(7) Uiso 1 1 calc R . .
H38C H 0.8613 1.1019 0.4467 0.090(7) Uiso 1 1 calc R . .
C39 C 0.7383(4) 0.9939(4) 0.7471(3) 0.0295(15) Uani 1 1 d . . .
H39A H 0.8005 0.9946 0.7604 0.036(5) Uiso 1 1 calc R . .
H39B H 0.7205 0.9408 0.7631 0.036(5) Uiso 1 1 calc R . .
C40 C 0.7079(5) 1.0593(5) 0.7920(4) 0.0379(18) Uani 1 1 d . . .
H40A H 0.6458 1.0620 0.7779 0.036(5) Uiso 1 1 calc R . .
H40B H 0.7303 1.1126 0.7814 0.036(5) Uiso 1 1 calc R . .
C41 C 0.8532(6) 1.0710(7) 0.9098(5) 0.058(3) Uani 1 1 d . . .
H41A H 0.8880 1.0374 0.9501 0.134(18) Uiso 1 1 calc R . .
H41B H 0.8740 1.0621 0.8641 0.134(18) Uiso 1 1 calc R . .
C42 C 0.8657(8) 1.1540(8) 0.9308(6) 0.086(4) Uani 1 1 d . . .
H42A H 0.8373 1.1883 0.8889 0.090(7) Uiso 1 1 calc R . .
H42B H 0.9260 1.1661 0.9438 0.090(7) Uiso 1 1 calc R . .
H42C H 0.8423 1.1645 0.9741 0.090(7) Uiso 1 1 calc R . .
C43 C 0.6575(4) 0.6810(4) 0.2887(3) 0.0208(12) Uani 1 1 d . . .
C44 C 0.6212(4) 0.6239(4) 0.2224(4) 0.0300(15) Uani 1 1 d . . .
C45 C 0.6523(12) 0.5423(7) 0.2352(6) 0.142(8) Uani 1 1 d . . .
H45A H 0.6343 0.5199 0.2787 0.128(7) Uiso 1 1 calc R . .
H45B H 0.7145 0.5438 0.2482 0.128(7) Uiso 1 1 calc R . .
C46 C 0.6208(10) 0.4821(8) 0.1645(6) 0.101(5) Uani 1 1 d . . .
H46 H 0.6399 0.4246 0.1727 0.127(14) Uiso 1 1 calc R . .
C47 C 0.6437(7) 0.5233(8) 0.1028(6) 0.069(3) Uani 1 1 d . . .
H47A H 0.6220 0.4900 0.0576 0.128(7) Uiso 1 1 calc R . .
H47B H 0.7058 0.5217 0.1128 0.128(7) Uiso 1 1 calc R . .
C48 C 0.6186(9) 0.6061(11) 0.0831(7) 0.100(5) Uani 1 1 d . . .
H48 H 0.6406 0.6272 0.0406 0.127(14) Uiso 1 1 calc R . .
C49 C 0.6467(11) 0.6571(9) 0.1547(5) 0.119(6) Uani 1 1 d . . .
H49A H 0.7087 0.6620 0.1667 0.128(7) Uiso 1 1 calc R . .
H49B H 0.6231 0.7122 0.1445 0.128(7) Uiso 1 1 calc R . .
C50 C 0.5264(7) 0.6334(9) 0.1935(7) 0.100(5) Uani 1 1 d . . .
H50A H 0.5134 0.6905 0.1791 0.128(7) Uiso 1 1 calc R . .
H50B H 0.4987 0.6200 0.2342 0.128(7) Uiso 1 1 calc R . .
C51 C 0.4889(6) 0.5757(7) 0.1223(4) 0.056(3) Uani 1 1 d . . .
H51 H 0.4266 0.5820 0.1043 0.127(14) Uiso 1 1 calc R . .
C52 C 0.5321(8) 0.6020(9) 0.0666(6) 0.090(4) Uani 1 1 d . . .
H52A H 0.5144 0.5655 0.0230 0.128(7) Uiso 1 1 calc R . .
H52B H 0.5106 0.6566 0.0499 0.128(7) Uiso 1 1 calc R . .
C53 C 0.5107(8) 0.4980(8) 0.1485(10) 0.113(6) Uani 1 1 d . . .
H53A H 0.4807 0.4581 0.1114 0.128(7) Uiso 1 1 calc R . .
H53B H 0.4930 0.4895 0.1957 0.128(7) Uiso 1 1 calc R . .
C54 C 0.7255(4) 0.8890(4) 0.2863(3) 0.0208(13) Uani 1 1 d . . .
C55 C 0.7258(4) 0.9439(5) 0.2205(4) 0.0330(17) Uani 1 1 d . . .
C56 C 0.8068(5) 0.9951(6) 0.2366(5) 0.053(2) Uani 1 1 d . . .
H56A H 0.8562 0.9587 0.2464 0.128(7) Uiso 1 1 calc R . .
H56B H 0.8098 1.0282 0.2820 0.128(7) Uiso 1 1 calc R . .
C57 C 0.8096(6) 1.0526(7) 0.1689(6) 0.071(3) Uani 1 1 d . . .
H57 H 0.8617 1.0864 0.1806 0.127(14) Uiso 1 1 calc R . .
C58 C 0.7345(9) 1.1041(8) 0.1559(8) 0.113(6) Uani 1 1 d . . .
H58A H 0.7373 1.1449 0.1172 0.128(7) Uiso 1 1 calc R . .
H58B H 0.7334 1.1333 0.2026 0.128(7) Uiso 1 1 calc R . .
C59 C 0.6526(8) 1.0544(9) 0.1303(10) 0.126(7) Uani 1 1 d . . .
H59 H 0.6026 1.0910 0.1174 0.127(14) Uiso 1 1 calc R . .
C60 C 0.6543(9) 1.0048(8) 0.2071(8) 0.115(6) Uani 1 1 d . . .
H60A H 0.6624 1.0430 0.2497 0.128(7) Uiso 1 1 calc R . .
H60B H 0.6001 0.9764 0.2027 0.128(7) Uiso 1 1 calc R . .
C61 C 0.7198(8) 0.8951(8) 0.1510(4) 0.083(4) Uani 1 1 d . . .
H61A H 0.6642 0.8683 0.1377 0.128(7) Uiso 1 1 calc R . .
H61B H 0.7632 0.8521 0.1617 0.128(7) Uiso 1 1 calc R . .
C62 C 0.7315(8) 0.9460(9) 0.0808(6) 0.086(4) Uani 1 1 d . . .
H62 H 0.7342 0.9106 0.0374 0.127(14) Uiso 1 1 calc R . .
C63 C 0.6518(9) 0.9946(12) 0.0667(7) 0.119(7) Uani 1 1 d . . .
H63A H 0.6033 0.9576 0.0615 0.128(7) Uiso 1 1 calc R . .
H63B H 0.6450 1.0248 0.0191 0.128(7) Uiso 1 1 calc R . .
C64 C 0.8091(6) 0.9983(7) 0.1055(5) 0.067(3) Uani 1 1 d . . .
H64A H 0.8588 0.9624 0.1192 0.128(7) Uiso 1 1 calc R . .
H64B H 0.8153 1.0316 0.0624 0.128(7) Uiso 1 1 calc R . .
C65 C 0.6962(4) 0.7557(4) 0.7087(3) 0.0241(14) Uani 1 1 d . . .
C66 C 0.6505(6) 0.7378(4) 0.7699(5) 0.054(3) Uani 1 1 d . . .
C67 C 0.5810(7) 0.7982(7) 0.7697(6) 0.074(3) Uani 1 1 d . . .
H67A H 0.5380 0.7946 0.7218 0.128(7) Uiso 1 1 calc R . .
H67B H 0.6043 0.8538 0.7744 0.128(7) Uiso 1 1 calc R . .
C68 C 0.5395(10) 0.7803(7) 0.8366(9) 0.103(5) Uani 1 1 d . . .
H68 H 0.4993 0.8255 0.8376 0.127(14) Uiso 1 1 calc R . .
C69 C 0.4869(12) 0.7058(9) 0.8098(11) 0.154(9) Uani 1 1 d . . .
H69A H 0.4530 0.6915 0.8457 0.128(7) Uiso 1 1 calc R . .
H69B H 0.4483 0.7163 0.7605 0.128(7) Uiso 1 1 calc R . .
C70 C 0.5450(8) 0.6389(6) 0.8039(7) 0.076(3) Uani 1 1 d . . .
H70 H 0.5132 0.5870 0.7912 0.127(14) Uiso 1 1 calc R . .
C71 C 0.5953(7) 0.6579(6) 0.7460(6) 0.065(3) Uani 1 1 d . . .
H71A H 0.5563 0.6662 0.6964 0.128(7) Uiso 1 1 calc R . .
H71B H 0.6325 0.6117 0.7421 0.128(7) Uiso 1 1 calc R . .
C72 C 0.7082(8) 0.7363(12) 0.8419(5) 0.125(7) Uani 1 1 d . . .
H72A H 0.7295 0.7918 0.8552 0.128(7) Uiso 1 1 calc R . .
H72B H 0.7568 0.7016 0.8395 0.128(7) Uiso 1 1 calc R . .
C73 C 0.6647(11) 0.7019(9) 0.9075(8) 0.125(7) Uani 1 1 d . . .
H73 H 0.7057 0.6925 0.9566 0.127(14) Uiso 1 1 calc R . .
C74 C 0.6141(8) 0.6295(6) 0.8777(5) 0.069(3) Uani 1 1 d . . .
H74A H 0.5867 0.6099 0.9169 0.128(7) Uiso 1 1 calc R . .
H74B H 0.6533 0.5866 0.8699 0.128(7) Uiso 1 1 calc R . .
C75 C 0.6004(10) 0.7816(8) 0.9077(6) 0.093(5) Uani 1 1 d . . .
H75A H 0.5720 0.7768 0.9493 0.128(7) Uiso 1 1 calc R . .
H75B H 0.6327 0.8328 0.9137 0.128(7) Uiso 1 1 calc R . .
C76 C 0.9117(4) 0.8223(4) 0.7085(3) 0.0227(13) Uani 1 1 d . . .
C77 C 0.9906(5) 0.8418(4) 0.7692(4) 0.0406(19) Uani 1 1 d . . .
C78 C 1.0352(5) 0.9185(5) 0.7480(4) 0.0425(19) Uani 1 1 d . . .
H78A H 1.0515 0.9089 0.7003 0.128(7) Uiso 1 1 calc R . .
H78B H 0.9960 0.9650 0.7409 0.128(7) Uiso 1 1 calc R . .
C79 C 1.1134(5) 0.9381(5) 0.8096(5) 0.052(2) Uani 1 1 d . . .
H79 H 1.1402 0.9884 0.7960 0.127(14) Uiso 1 1 calc R . .
C80 C 1.0849(7) 0.9529(7) 0.8806(4) 0.065(3) Uani 1 1 d . . .
H80A H 1.1334 0.9699 0.9210 0.128(7) Uiso 1 1 calc R . .
H80B H 1.0426 0.9968 0.8724 0.128(7) Uiso 1 1 calc R . .
C81 C 1.0484(10) 0.8788(10) 0.9026(6) 0.121(7) Uani 1 1 d . . .
H81 H 1.0319 0.8893 0.9506 0.127(14) Uiso 1 1 calc R . .
C82 C 0.9667(7) 0.8569(8) 0.8405(4) 0.084(4) Uani 1 1 d . . .
H82A H 0.9398 0.8080 0.8555 0.128(7) Uiso 1 1 calc R . .
H82B H 0.9260 0.9021 0.8344 0.128(7) Uiso 1 1 calc R . .
C83 C 1.0535(7) 0.7712(6) 0.7794(9) 0.121(6) Uani 1 1 d . . .
H83A H 1.0710 0.7615 0.7323 0.128(7) Uiso 1 1 calc R . .
H83B H 1.0269 0.7211 0.7924 0.128(7) Uiso 1 1 calc R . .
C84 C 1.1319(9) 0.7937(7) 0.8439(12) 0.154(10) Uani 1 1 d . . .
H84 H 1.1724 0.7473 0.8526 0.127(14) Uiso 1 1 calc R . .
C85 C 1.1047(13) 0.8103(11) 0.9133(11) 0.210(15) Uani 1 1 d . . .
H85A H 1.0758 0.7621 0.9271 0.128(7) Uiso 1 1 calc R . .
H85B H 1.1544 0.8217 0.9546 0.128(7) Uiso 1 1 calc R . .
C86 C 1.1737(7) 0.8685(8) 0.8149(9) 0.110(6) Uani 1 1 d . . .
H86A H 1.2279 0.8816 0.8501 0.128(7) Uiso 1 1 calc R . .
H86B H 1.1842 0.8568 0.7652 0.128(7) Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
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
N9 Ni1 O3 91.17(19) . . ?
N9 Ni1 O1 87.77(19) . . ?
O3 Ni1 O1 90.45(18) . . ?
N9 Ni1 N1 92.8(2) . . ?
O3 Ni1 N1 173.49(19) . . ?
O1 Ni1 N1 94.84(18) . . ?
N9 Ni1 N3 173.7(2) . . ?
O3 Ni1 N3 94.90(18) . . ?
O1 Ni1 N3 90.44(18) . . ?
N1 Ni1 N3 81.3(2) . . ?
N9 Ni1 S1 96.97(16) . . ?
O3 Ni1 S1 81.83(13) . . ?
O1 Ni1 S1 171.00(12) . . ?
N1 Ni1 S1 92.57(14) . . ?
N3 Ni1 S1 85.64(14) . . ?
O7 Ni2 N11 87.61(19) . . ?
O7 Ni2 O5 91.74(17) . . ?
N11 Ni2 O5 90.95(18) . . ?
O7 Ni2 N2 93.18(19) . . ?
N11 Ni2 N2 92.75(19) . . ?
O5 Ni2 N2 173.97(19) . . ?
O7 Ni2 N4 89.55(19) . . ?
N11 Ni2 N4 173.0(2) . . ?
O5 Ni2 N4 95.49(18) . . ?
N2 Ni2 N4 81.07(19) . . ?
O7 Ni2 S3 171.98(13) . . ?
N11 Ni2 S3 97.66(15) . . ?
O5 Ni2 S3 82.17(13) . . ?
N2 Ni2 S3 92.61(14) . . ?
N4 Ni2 S3 85.87(14) . . ?
N9 Ni3 O2 91.25(19) . . ?
N9 Ni3 O4 87.79(19) . . ?
O2 Ni3 O4 90.11(17) . . ?
N9 Ni3 N5 93.11(19) . . ?
O2 Ni3 N5 173.70(18) . . ?
O4 Ni3 N5 94.60(18) . . ?
N9 Ni3 N7 174.2(2) . . ?
O2 Ni3 N7 94.25(18) . . ?
O4 Ni3 N7 90.30(18) . . ?
N5 Ni3 N7 81.56(19) . . ?
N9 Ni3 S5 97.23(16) . . ?
O2 Ni3 S5 82.28(13) . . ?
O4 Ni3 S5 170.94(13) . . ?
N5 Ni3 S5 92.66(14) . . ?
N7 Ni3 S5 85.41(14) . . ?
N11 Ni4 O6 87.98(19) . . ?
N11 Ni4 O8 91.65(19) . . ?
O6 Ni4 O8 91.45(18) . . ?
N11 Ni4 N6 92.48(19) . . ?
O6 Ni4 N6 93.89(19) . . ?
O8 Ni4 N6 173.36(19) . . ?
N11 Ni4 N8 173.2(2) . . ?
O6 Ni4 N8 89.74(19) . . ?
O8 Ni4 N8 94.86(18) . . ?
N6 Ni4 N8 81.23(19) . . ?
N11 Ni4 S7 97.21(15) . . ?
O6 Ni4 S7 171.55(13) . . ?
O8 Ni4 S7 81.78(13) . . ?
N6 Ni4 S7 92.54(14) . . ?
N8 Ni4 S7 85.83(14) . . ?
O12 Cl1 O9 112.4(4) . . ?
O12 Cl1 O10 114.3(5) . . ?
O9 Cl1 O10 109.7(4) . . ?
O12 Cl1 O11 107.8(5) . . ?
O9 Cl1 O11 108.1(4) . . ?
O10 Cl1 O11 104.0(4) . . ?
C6 S1 C7 102.0(3) . . ?
C6 S1 Ni1 90.2(2) . . ?
C7 S1 Ni1 110.4(2) . . ?
C10 S2 C11 100.2(4) . . ?
C15 S3 C16 102.3(3) . . ?
C15 S3 Ni2 90.0(2) . . ?
C16 S3 Ni2 110.2(2) . . ?
C20 S4 C19 102.2(4) . . ?
C28 S5 C27 101.6(3) . . ?
C28 S5 Ni3 110.5(2) . . ?
C27 S5 Ni3 90.5(2) . . ?
C31 S6 C32 99.7(4) . . ?
C36 S7 C37 102.2(3) . . ?
C36 S7 Ni4 90.5(2) . . ?
C37 S7 Ni4 110.1(2) . . ?
C41 S8 C40 100.6(4) . . ?
C43 O1 Ni1 132.3(4) . . ?
C43 O2 Ni3 134.2(4) . . ?
C54 O3 Ni1 135.4(4) . . ?
C54 O4 Ni3 133.3(4) . . ?
C65 O5 Ni2 134.4(4) . . ?
C65 O6 Ni4 134.1(4) . . ?
C76 O7 Ni2 134.2(4) . . ?
C76 O8 Ni4 133.8(4) . . ?
C3 N1 N2 107.9(5) . . ?
C3 N1 Ni1 111.9(4) . . ?
N2 N1 Ni1 138.3(4) . . ?
C1 N2 N1 107.8(5) . . ?
C1 N2 Ni2 112.4(4) . . ?
N1 N2 Ni2 137.8(4) . . ?
C5 N3 C9 112.3(5) . . ?
C5 N3 C4 109.8(5) . . ?
C9 N3 C4 112.3(5) . . ?
C5 N3 Ni1 111.4(4) . . ?
C9 N3 Ni1 108.4(4) . . ?
C4 N3 Ni1 102.2(3) . . ?
C14 N4 C18 112.6(5) . . ?
C14 N4 C13 109.5(5) . . ?
C18 N4 C13 111.7(5) . . ?
C14 N4 Ni2 111.2(4) . . ?
C18 N4 Ni2 108.3(4) . . ?
C13 N4 Ni2 103.1(3) . . ?
C24 N5 N6 108.1(5) . . ?
C24 N5 Ni3 111.9(4) . . ?
N6 N5 Ni3 138.2(4) . . ?
C22 N6 N5 108.2(5) . . ?
C22 N6 Ni4 111.9(4) . . ?
N5 N6 Ni4 137.8(4) . . ?
C26 N7 C30 112.6(5) . . ?
C26 N7 C25 109.2(5) . . ?
C30 N7 C25 112.3(5) . . ?
C26 N7 Ni3 111.9(4) . . ?
C30 N7 Ni3 107.9(4) . . ?
C25 N7 Ni3 102.4(3) . . ?
C35 N8 C39 112.7(5) . . ?
C35 N8 C34 107.4(5) . . ?
C39 N8 C34 112.0(5) . . ?
C35 N8 Ni4 111.7(4) . . ?
C39 N8 Ni4 109.0(4) . . ?
C34 N8 Ni4 103.6(3) . . ?
N10 N9 Ni3 117.9(4) . . ?
N10 N9 Ni1 117.6(4) . . ?
Ni3 N9 Ni1 124.4(2) . . ?
N11 N10 N9 178.6(6) . . ?
N10 N11 Ni4 118.7(4) . . ?
N10 N11 Ni2 117.2(4) . . ?
Ni4 N11 Ni2 124.1(2) . . ?
N2 C1 C2 110.3(5) . . ?
N2 C1 C13 117.2(5) . . ?
C2 C1 C13 132.4(5) . . ?
C3 C2 C1 103.6(5) . . ?
N1 C3 C2 110.3(5) . . ?
N1 C3 C4 116.4(5) . . ?
C2 C3 C4 133.3(6) . . ?
C3 C4 N3 108.8(5) . . ?
N3 C5 C6 112.1(5) . . ?
C5 C6 S1 111.9(4) . . ?
C8 C7 S1 114.3(5) . . ?
N3 C9 C10 115.6(6) . . ?
C9 C10 S2 109.7(5) . . ?
C12 C11 S2 109.8(10) . . ?
N4 C13 C1 108.4(5) . . ?
N4 C14 C15 111.9(5) . . ?
C14 C15 S3 112.6(4) . . ?
C17 C16 S3 114.5(5) . . ?
N4 C18 C19 116.6(6) . . ?
C18 C19 S4 112.4(5) . . ?
C21 C20 S4 115.9(7) . . ?
N6 C22 C23 109.3(5) . . ?
N6 C22 C34 117.8(5) . . ?
C23 C22 C34 132.8(6) . . ?
C24 C23 C22 104.6(5) . . ?
N5 C24 C23 109.8(5) . . ?
N5 C24 C25 117.3(5) . . ?
C23 C24 C25 132.9(6) . . ?
C24 C25 N7 108.3(5) . . ?
N7 C26 C27 111.7(5) . . ?
C26 C27 S5 111.4(4) . . ?
C29 C28 S5 115.1(5) . . ?
N7 C30 C31 115.8(6) . . ?
C30 C31 S6 109.1(5) . . ?
C33 C32 S6 108.1(10) . . ?
C22 C34 N8 108.1(5) . . ?
N8 C35 C36 111.6(5) . . ?
C35 C36 S7 110.9(4) . . ?
C38 C37 S7 114.1(5) . . ?
N8 C39 C40 116.9(6) . . ?
C39 C40 S8 108.7(5) . . ?
C42 C41 S8 115.4(8) . . ?
O1 C43 O2 128.3(6) . . ?
O1 C43 C44 116.6(6) . . ?
O2 C43 C44 115.0(5) . . ?
C45 C44 C49 108.5(11) . . ?
C45 C44 C50 116.3(10) . . ?
C49 C44 C50 97.8(10) . . ?
C45 C44 C43 112.8(7) . . ?
C49 C44 C43 107.6(7) . . ?
C50 C44 C43 112.4(6) . . ?
C44 C45 C46 114.3(9) . . ?
C47 C46 C45 104.4(11) . . ?
C47 C46 C53 104.2(10) . . ?
C45 C46 C53 99.1(11) . . ?
C46 C47 C48 121.9(11) . . ?
C52 C48 C47 102.9(13) . . ?
C52 C48 C49 107.2(12) . . ?
C47 C48 C49 107.0(11) . . ?
C44 C49 C48 115.1(12) . . ?
C44 C50 C51 112.3(8) . . ?
C53 C51 C52 113.3(12) . . ?
C53 C51 C50 104.3(10) . . ?
C52 C51 C50 104.1(9) . . ?
C48 C52 C51 120.8(12) . . ?
C51 C53 C46 111.1(9) . . ?
O4 C54 O3 126.2(6) . . ?
O4 C54 C55 117.8(6) . . ?
O3 C54 C55 116.0(5) . . ?
C61 C55 C54 110.5(7) . . ?
C61 C55 C60 109.1(9) . . ?
C54 C55 C60 112.0(6) . . ?
C61 C55 C56 109.7(7) . . ?
C54 C55 C56 110.1(6) . . ?
C60 C55 C56 105.3(9) . . ?
C55 C56 C57 111.5(7) . . ?
C58 C57 C64 112.3(11) . . ?
C58 C57 C56 107.2(8) . . ?
C64 C57 C56 105.3(9) . . ?
C57 C58 C59 112.0(11) . . ?
C63 C59 C58 115.0(10) . . ?
C63 C59 C60 109.7(11) . . ?
C58 C59 C60 99.8(13) . . ?
C55 C60 C59 109.0(8) . . ?
C55 C61 C62 114.5(10) . . ?
C63 C62 C64 112.3(13) . . ?
C63 C62 C61 98.8(10) . . ?
C64 C62 C61 108.3(8) . . ?
C62 C63 C59 111.4(11) . . ?
C57 C64 C62 115.5(10) . . ?
O6 C65 O5 127.2(6) . . ?
O6 C65 C66 116.7(6) . . ?
O5 C65 C66 116.0(6) . . ?
C72 C66 C67 110.0(9) . . ?
C72 C66 C65 110.8(8) . . ?
C67 C66 C65 111.9(7) . . ?
C72 C66 C71 116.4(10) . . ?
C67 C66 C71 99.6(8) . . ?
C65 C66 C71 107.6(6) . . ?
C66 C67 C68 109.9(9) . . ?
C75 C68 C69 121.5(14) . . ?
C75 C68 C67 111.9(11) . . ?
C69 C68 C67 102.6(11) . . ?
C70 C69 C68 107.7(14) . . ?
C69 C70 C71 111.2(10) . . ?
C69 C70 C74 110.9(13) . . ?
C71 C70 C74 103.2(9) . . ?
C70 C71 C66 109.9(8) . . ?
C66 C72 C73 112.3(12) . . ?
C74 C73 C72 108.1(10) . . ?
C74 C73 C75 109.6(13) . . ?
C72 C73 C75 96.5(11) . . ?
C73 C74 C70 118.0(11) . . ?
C68 C75 C73 106.4(10) . . ?
O7 C76 O8 127.1(6) . . ?
O7 C76 C77 117.1(6) . . ?
O8 C76 C77 115.8(6) . . ?
C82 C77 C76 109.0(7) . . ?
C82 C77 C83 109.3(10) . . ?
C76 C77 C83 110.8(6) . . ?
C82 C77 C78 109.0(7) . . ?
C76 C77 C78 110.8(6) . . ?
C83 C77 C78 107.9(8) . . ?
C79 C78 C77 110.3(7) . . ?
C86 C79 C80 113.7(10) . . ?
C86 C79 C78 107.8(8) . . ?
C80 C79 C78 107.3(8) . . ?
C81 C80 C79 109.7(11) . . ?
C85 C81 C80 113.8(15) . . ?
C85 C81 C82 108.8(13) . . ?
C80 C81 C82 108.8(9) . . ?
C77 C82 C81 108.8(10) . . ?
C77 C83 C84 108.4(9) . . ?
C85 C84 C86 113.3(12) . . ?
C85 C84 C83 109.6(15) . . ?
C86 C84 C83 105.9(14) . . ?
C81 C85 C84 110.1(12) . . ?
C79 C86 C84 106.9(11) . . ?
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 N9 2.023(5) . ?
Ni1 O3 2.036(4) . ?
Ni1 O1 2.045(4) . ?
Ni1 N1 2.072(5) . ?
Ni1 N3 2.152(5) . ?
Ni1 S1 2.5293(17) . ?
Ni2 O7 2.016(4) . ?
Ni2 N11 2.034(5) . ?
Ni2 O5 2.041(4) . ?
Ni2 N2 2.067(5) . ?
Ni2 N4 2.159(5) . ?
Ni2 S3 2.5047(17) . ?
Ni3 N9 2.021(5) . ?
Ni3 O2 2.029(4) . ?
Ni3 O4 2.036(4) . ?
Ni3 N5 2.058(5) . ?
Ni3 N7 2.152(5) . ?
Ni3 S5 2.5203(17) . ?
Ni4 N11 2.022(5) . ?
Ni4 O6 2.025(4) . ?
Ni4 O8 2.044(4) . ?
Ni4 N6 2.067(5) . ?
Ni4 N8 2.142(5) . ?
Ni4 S7 2.5182(17) . ?
Cl1 O12 1.378(7) . ?
Cl1 O9 1.431(5) . ?
Cl1 O10 1.435(6) . ?
Cl1 O11 1.466(6) . ?
S1 C6 1.812(6) . ?
S1 C7 1.814(6) . ?
S2 C10 1.808(7) . ?
S2 C11 1.821(11) . ?
S3 C15 1.801(7) . ?
S3 C16 1.827(6) . ?
S4 C20 1.805(10) . ?
S4 C19 1.806(7) . ?
S5 C28 1.813(7) . ?
S5 C27 1.819(6) . ?
S6 C31 1.819(7) . ?
S6 C32 1.842(11) . ?
S7 C36 1.825(6) . ?
S7 C37 1.827(7) . ?
S8 C41 1.829(9) . ?
S8 C40 1.832(7) . ?
O1 C43 1.234(7) . ?
O2 C43 1.273(7) . ?
O3 C54 1.264(8) . ?
O4 C54 1.247(7) . ?
O5 C65 1.271(8) . ?
O6 C65 1.250(8) . ?
O7 C76 1.264(8) . ?
O8 C76 1.268(8) . ?
N1 C3 1.351(8) . ?
N1 N2 1.363(6) . ?
N2 C1 1.337(7) . ?
N3 C5 1.482(8) . ?
N3 C9 1.490(8) . ?
N3 C4 1.501(8) . ?
N4 C14 1.476(8) . ?
N4 C18 1.489(8) . ?
N4 C13 1.498(8) . ?
N5 C24 1.352(8) . ?
N5 N6 1.360(6) . ?
N6 C22 1.350(8) . ?
N7 C26 1.477(8) . ?
N7 C30 1.481(8) . ?
N7 C25 1.512(9) . ?
N8 C35 1.482(8) . ?
N8 C39 1.486(8) . ?
N8 C34 1.511(8) . ?
N9 N10 1.172(7) . ?
N10 N11 1.161(7) . ?
C1 C2 1.404(8) . ?
C1 C13 1.502(8) . ?
C2 C3 1.380(8) . ?
C3 C4 1.498(8) . ?
C5 C6 1.514(9) . ?
C7 C8 1.527(10) . ?
C9 C10 1.524(9) . ?
C11 C12 1.468(13) . ?
C14 C15 1.508(9) . ?
C16 C17 1.542(10) . ?
C18 C19 1.517(10) . ?
C20 C21 1.464(15) . ?
C22 C23 1.400(9) . ?
C22 C34 1.489(8) . ?
C23 C24 1.385(9) . ?
C24 C25 1.493(8) . ?
C26 C27 1.518(9) . ?
C28 C29 1.514(10) . ?
C30 C31 1.550(9) . ?
C32 C33 1.494(14) . ?
C35 C36 1.525(9) . ?
C37 C38 1.543(10) . ?
C39 C40 1.515(10) . ?
C41 C42 1.426(15) . ?
C43 C44 1.543(9) . ?
C44 C45 1.440(13) . ?
C44 C49 1.510(14) . ?
C44 C50 1.525(13) . ?
C45 C46 1.620(14) . ?
C46 C47 1.449(17) . ?
C46 C53 1.78(2) . ?
C47 C48 1.449(19) . ?
C48 C52 1.378(17) . ?
C48 C49 1.538(16) . ?
C50 C51 1.617(13) . ?
C51 C53 1.387(16) . ?
C51 C52 1.447(12) . ?
C54 C55 1.514(9) . ?
C55 C61 1.496(13) . ?
C55 C60 1.520(12) . ?
C55 C56 1.541(11) . ?
C56 C57 1.576(12) . ?
C57 C58 1.467(15) . ?
C57 C64 1.472(15) . ?
C58 C59 1.55(2) . ?
C59 C63 1.53(2) . ?
C59 C60 1.628(15) . ?
C61 C62 1.591(13) . ?
C62 C63 1.50(2) . ?
C62 C64 1.515(16) . ?
C65 C66 1.524(9) . ?
C66 C72 1.432(15) . ?
C66 C67 1.514(13) . ?
C66 C71 1.601(13) . ?
C67 C68 1.571(13) . ?
C68 C75 1.44(2) . ?
C68 C69 1.51(2) . ?
C69 C70 1.480(17) . ?
C70 C71 1.530(13) . ?
C70 C74 1.554(16) . ?
C72 C73 1.645(15) . ?
C73 C74 1.483(16) . ?
C73 C75 1.69(2) . ?
C76 C77 1.527(9) . ?
C77 C82 1.480(13) . ?
C77 C83 1.537(12) . ?
C77 C78 1.557(11) . ?
C78 C79 1.529(11) . ?
C79 C86 1.503(14) . ?
C79 C80 1.510(14) . ?
C80 C81 1.462(15) . ?
C81 C85 1.44(3) . ?
C81 C82 1.581(13) . ?
C83 C84 1.572(13) . ?
C84 C85 1.48(3) . ?
C84 C86 1.57(2) . ?
