#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/04/4510473.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_4510473
loop_
_publ_author_name
'Madhu, Vedichi'
'Das, Samar K.'
_publ_section_title
;
 Diverse Supramolecular Architectures Having Well-Defined Void Spaces
 Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate
 Coordination Complex Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2343
_journal_paper_doi               10.1021/cg500039y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H52 N8 Ni O8 S4'
_chemical_formula_weight         1127.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                100.451(2)
_cell_angle_beta                 98.868(2)
_cell_angle_gamma                114.245(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2467(14)
_cell_length_b                   12.6654(14)
_cell_length_c                   20.006(2)
_cell_measurement_temperature    571(2)
_cell_volume                     2690.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29020
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3764
_reflns_number_total             10930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500039y_si_003.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
Adding full bibliography for 4510472--4510476.cif.

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H104 N16 Ni2 O16 S8'
_cod_original_formula_weight         2255.97
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510473
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
Ni1 Ni 0.50006(6) 0.49994(6) 0.74774(4) 0.0654(2) Uani 1 1 d .
S1 S 0.57427(16) 0.39464(15) 0.69096(9) 0.0923(5) Uani 1 1 d .
S2 S 0.54014(14) 0.62197(13) 0.68184(9) 0.0850(5) Uani 1 1 d .
S3 S 0.40459(13) 0.59116(12) 0.79543(8) 0.0722(4) Uani 1 1 d .
S4 S 0.47995(14) 0.39250(13) 0.82230(8) 0.0814(5) Uani 1 1 d .
N1 N 0.6864(7) 0.3573(7) 0.5328(4) 0.142(3) Uani 1 1 d .
N2 N 0.6765(8) 0.6804(7) 0.5340(5) 0.196(4) Uani 1 1 d .
N4 N 0.3575(6) 0.3481(5) 0.9778(3) 0.113(2) Uani 1 1 d .
N3 N 0.2780(6) 0.6277(5) 0.9483(3) 0.105(2) Uani 1 1 d .
N6 N 0.1653(3) 0.0287(4) 0.0116(2) 0.0482(10) Uani 1 1 d .
N5 N 0.7177(5) -0.0014(6) 0.1426(3) 0.0838(15) Uani 1 1 d .
N7 N 0.1265(11) 0.7451(8) 0.6608(5) 0.165(5) Uani 1 1 d .
N8 N 0.0569(4) 0.1669(3) 0.5180(2) 0.0497(10) Uani 1 1 d .
C1 C 0.6132(5) 0.4625(6) 0.6255(3) 0.0853(19) Uani 1 1 d .
C2 C 0.6546(7) 0.4064(7) 0.5735(4) 0.105(2) Uani 1 1 d .
C3 C 0.6019(5) 0.5630(6) 0.6219(3) 0.0818(18) Uani 1 1 d .
C4 C 0.6405(8) 0.6260(7) 0.5715(5) 0.123(3) Uani 1 1 d .
C7 C 0.4084(5) 0.4472(5) 0.8774(3) 0.0720(17) Uani 1 1 d .
C8 C 0.3802(6) 0.3931(6) 0.9336(4) 0.088(2) Uani 1 1 d .
C5 C 0.3780(5) 0.5350(5) 0.8671(3) 0.0665(16) Uani 1 1 d .
C6 C 0.3221(6) 0.5842(5) 0.9131(3) 0.0779(19) Uani 1 1 d .
C9 C 0.1250(6) 1.3231(5) 0.1735(3) 0.097(2) Uani 1 1 d .
H9 H 0.1400 1.3661 0.2196 0.117 Uiso 1 1 calc R
C10 C 0.0522(5) 1.1422(5) 0.2066(3) 0.0823(18) Uani 1 1 d .
H10A H -0.0293 1.0737 0.1901 0.099 Uiso 1 1 calc R
H10B H 0.0514 1.1975 0.2469 0.099 Uiso 1 1 calc R
C11 C 0.1453(5) 1.1000(5) 0.2292(3) 0.0759(17) Uani 1 1 d .
H11A H 0.2282 1.1633 0.2359 0.091 Uiso 1 1 calc R
H11B H 0.1382 1.0801 0.2734 0.091 Uiso 1 1 calc R
C12 C 0.2038(5) 0.9483(5) 0.1891(3) 0.0610(15) Uani 1 1 d .
C13 C 0.3142(5) 1.0063(5) 0.2390(3) 0.0812(18) Uani 1 1 d .
H13 H 0.3361 1.0824 0.2674 0.097 Uiso 1 1 calc R
C14 C 0.3939(7) 0.9562(8) 0.2488(4) 0.106(2) Uani 1 1 d .
H14 H 0.4693 0.9984 0.2825 0.127 Uiso 1 1 calc R
C15 C 0.3613(7) 0.8454(8) 0.2089(4) 0.106(3) Uani 1 1 d .
H15 H 0.4137 0.8101 0.2163 0.127 Uiso 1 1 calc R
C16 C 0.2507(7) 0.7822(6) 0.1565(4) 0.092(2) Uani 1 1 d .
H16 H 0.2301 0.7062 0.1285 0.111 Uiso 1 1 calc R
C17 C 0.1702(6) 0.8355(6) 0.1465(3) 0.0687(16) Uani 1 1 d .
C18 C 0.0222(7) 0.6621(5) 0.0535(4) 0.112(2) Uani 1 1 d .
H18A H 0.0873 0.6595 0.0321 0.134 Uiso 1 1 calc R
H18B H 0.0080 0.6086 0.0838 0.134 Uiso 1 1 calc R
C19 C -0.0894(6) 0.6218(5) -0.0005(4) 0.105(2) Uani 1 1 d .
H19 H -0.1672 0.5662 0.0007 0.126 Uiso 1 1 calc R
C20 C -0.1504(6) 0.6214(5) -0.1181(4) 0.095(2) Uani 1 1 d .
H20 H -0.2217 0.5502 -0.1252 0.114 Uiso 1 1 calc R
C29 C 0.1754(4) -0.0717(4) -0.0112(2) 0.0544(14) Uani 1 1 d .
H29 H 0.1102 -0.1365 -0.0452 0.065 Uiso 1 1 calc R
C28 C 0.2800(4) -0.0807(4) 0.0145(2) 0.0503(13) Uani 1 1 d .
H28 H 0.2843 -0.1521 -0.0018 0.060 Uiso 1 1 calc R
C26 C 0.3799(4) 0.0139(4) 0.0643(2) 0.0407(11) Uani 1 1 d .
C25 C 0.4965(4) 0.0089(4) 0.0921(2) 0.0460(12) Uani 1 1 d .
C24 C 0.5071(5) -0.0972(4) 0.0759(3) 0.0609(14) Uani 1 1 d .
H24 H 0.4404 -0.1676 0.0471 0.073 Uiso 1 1 calc R
C21 C 0.6192(6) -0.0966(6) 0.1033(3) 0.0774(18) Uani 1 1 d .
H21 H 0.6239 -0.1690 0.0929 0.093 Uiso 1 1 calc R
C22 C 0.7075(5) 0.0990(6) 0.1574(3) 0.0783(18) Uani 1 1 d .
H22 H 0.7768 0.1682 0.1852 0.094 Uiso 1 1 calc R
C23 C 0.6000(5) 0.1087(5) 0.1341(2) 0.0615(14) Uani 1 1 d .
H23 H 0.5982 0.1822 0.1469 0.074 Uiso 1 1 calc R
C27 C 0.3651(4) 0.1166(4) 0.0873(3) 0.0596(14) Uani 1 1 d .
H27 H 0.4287 0.1825 0.1214 0.072 Uiso 1 1 calc R
C30 C 0.2583(4) 0.1218(4) 0.0603(3) 0.0621(15) Uani 1 1 d .
H30 H 0.2505 0.1914 0.0762 0.074 Uiso 1 1 calc R
C32 C 0.6189(6) -0.0883(9) 0.4095(4) 0.158(4) Uani 1 1 d .
H32 H 0.5340 -0.1317 0.4033 0.190 Uiso 1 1 calc R
C34 C 0.6912(5) 0.0625(5) 0.5817(3) 0.0836(18) Uani 1 1 d .
H34A H 0.6896 0.1248 0.5602 0.100 Uiso 1 1 calc R
H34B H 0.6438 0.0574 0.6167 0.100 Uiso 1 1 calc R
C35 C 0.8795(5) 0.1973(5) 0.6661(3) 0.0570(14) Uani 1 1 d .
C36 C 0.8363(6) 0.2808(6) 0.6832(3) 0.0802(18) Uani 1 1 d .
H36 H 0.7573 0.2647 0.6595 0.096 Uiso 1 1 calc R
C37 C 0.9066(8) 0.3863(7) 0.7341(4) 0.096(2) Uani 1 1 d .
H37 H 0.8757 0.4415 0.7447 0.116 Uiso 1 1 calc R
C38 C 1.0221(7) 0.4106(5) 0.7693(3) 0.093(2) Uani 1 1 d .
H38 H 1.0704 0.4830 0.8038 0.112 Uiso 1 1 calc R
C39 C 1.0683(5) 0.3280(5) 0.7540(3) 0.0774(17) Uani 1 1 d .
H39 H 1.1471 0.3448 0.7785 0.093 Uiso 1 1 calc R
C40 C 0.9970(5) 0.2213(4) 0.7026(3) 0.0548(14) Uani 1 1 d .
C41 C 1.1401(5) 0.1426(5) 0.7280(3) 0.0753(17) Uani 1 1 d .
H41A H 1.1274 0.1430 0.7747 0.090 Uiso 1 1 calc R
H41B H 1.2121 0.2165 0.7313 0.090 Uiso 1 1 calc R
C42 C 1.1602(6) 0.0350(6) 0.6984(3) 0.101(2) Uani 1 1 d .
H42A H 1.2172 0.0273 0.7344 0.121 Uiso 1 1 calc R
H42B H 1.0821 -0.0374 0.6856 0.121 Uiso 1 1 calc R
C43 C 1.3352(5) 0.0813(5) 0.6516(3) 0.0836(19) Uani 1 1 d .
H43 H 1.3851 0.0990 0.6962 0.100 Uiso 1 1 calc R
C45 C -0.0332(5) 0.1965(5) 0.4981(3) 0.0631(15) Uani 1 1 d .
H45 H -0.1049 0.1403 0.4643 0.076 Uiso 1 1 calc R
C48 C -0.0220(5) 0.3074(5) 0.5264(3) 0.0646(15) Uani 1 1 d .
H48 H -0.0872 0.3252 0.5128 0.077 Uiso 1 1 calc R
C49 C 0.0843(5) 0.3936(4) 0.5749(3) 0.0531(13) Uani 1 1 d .
C50 C 0.0992(6) 0.5166(5) 0.6049(3) 0.0717(17) Uani 1 1 d .
C51 C -0.0026(8) 0.5362(6) 0.6090(3) 0.110(2) Uani 1 1 d .
H51 H -0.0820 0.4726 0.5928 0.132 Uiso 1 1 calc R
C54 C 0.0148(10) 0.6521(8) 0.6376(4) 0.145(4) Uani 1 1 d .
H54 H -0.0541 0.6649 0.6405 0.174 Uiso 1 1 calc R
C53 C 0.2236(11) 0.7262(10) 0.6562(6) 0.168(5) Uani 1 1 d .
H53 H 0.3019 0.7916 0.6714 0.202 Uiso 1 1 calc R
C52 C 0.2132(7) 0.6129(6) 0.6296(3) 0.114(3) Uani 1 1 d .
H52 H 0.2839 0.6026 0.6286 0.136 Uiso 1 1 calc R
C47 C 0.1769(5) 0.3616(5) 0.5955(3) 0.0740(17) Uani 1 1 d .
H47 H 0.2499 0.4170 0.6286 0.089 Uiso 1 1 calc R
C46 C 0.1602(5) 0.2485(5) 0.5669(3) 0.0678(16) Uani 1 1 d .
H46 H 0.2220 0.2269 0.5817 0.081 Uiso 1 1 calc R
C33 C 0.6362(5) -0.0528(6) 0.5282(3) 0.096(2) Uani 1 1 d .
H33A H 0.6539 -0.1104 0.5477 0.115 Uiso 1 1 calc R
H33B H 0.5470 -0.0830 0.5147 0.115 Uiso 1 1 calc R
O4 O -0.0669(4) 0.6761(3) -0.0549(2) 0.1138(16) Uani 1 1 d .
O3 O 0.0617(4) 0.7853(3) 0.0956(2) 0.0793(11) Uani 1 1 d .
O1 O 0.1239(3) 0.9968(3) 0.17654(17) 0.0642(10) Uani 1 1 d .
O2 O 0.0766(4) 1.2007(3) 0.15232(19) 0.0837(12) Uani 1 1 d .
O6 O 0.6825(4) -0.0420(5) 0.4680(3) 0.139(2) Uani 1 1 d .
O5 O 0.8167(3) 0.0921(3) 0.61455(17) 0.0660(10) Uani 1 1 d .
O7 O 1.0339(3) 0.1344(3) 0.68230(16) 0.0633(10) Uani 1 1 d .
O8 O 1.2087(4) 0.0454(4) 0.63828(18) 0.1051(15) Uani 1 1 d .
C31 C 0.0508(4) 0.0369(4) -0.0155(2) 0.0586(14) Uani 1 1 d .
H31A H 0.0253 0.0071 -0.0664 0.070 Uiso 1 1 calc R
H31B H 0.0659 0.1203 -0.0030 0.070 Uiso 1 1 calc R
C44 C 0.0439(4) 0.0463(4) 0.4851(2) 0.0620(15) Uani 1 1 d .
H44A H 0.1242 0.0468 0.4944 0.074 Uiso 1 1 calc R
H45B H 0.0119 0.0258 0.4346 0.074 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'
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
S1 Ni1 S3 173.07(7) . .
S1 Ni1 S2 91.90(7) . .
S3 Ni1 S2 88.01(6) . .
S1 Ni1 S4 88.80(7) . .
S3 Ni1 S4 92.07(6) . .
S2 Ni1 S4 173.41(7) . .
C1 S1 Ni1 103.1(2) . .
C3 S2 Ni1 103.5(2) . .
C5 S3 Ni1 103.4(2) . .
C7 S4 Ni1 102.7(2) . .
C30 N6 C29 119.9(4) . .
C30 N6 C31 119.6(4) . .
C29 N6 C31 120.6(4) . .
C21 N5 C22 116.4(5) . .
C53 N7 C54 118.6(11) . .
C45 N8 C46 119.2(4) . .
C45 N8 C44 120.1(4) . .
C46 N8 C44 120.7(4) . .
C3 C1 C2 121.0(6) . .
C3 C1 S1 121.6(6) . .
C2 C1 S1 117.4(5) . .
N1 C2 C1 177.2(8) . .
C1 C3 C4 123.3(6) . .
C1 C3 S2 119.7(5) . .
C4 C3 S2 117.0(5) . .
N2 C4 C3 176.4(11) . .
C5 C7 C8 121.5(6) . .
C5 C7 S4 121.5(5) . .
C8 C7 S4 117.0(5) . .
N4 C8 C7 178.8(7) . .
C7 C5 C6 122.5(6) . .
C7 C5 S3 120.1(5) . .
C6 C5 S3 117.4(4) . .
N3 C6 C5 176.8(7) . .
O2 C9 C20 113.5(5) . 2_575
O2 C9 H9 123.3 . .
C20 C9 H9 123.3 2_575 .
O2 C10 C11 112.8(5) . .
O2 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
O2 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
O1 C11 C10 108.9(4) . .
O1 C11 H11A 109.9 . .
C10 C11 H11A 109.9 . .
O1 C11 H11B 109.9 . .
C10 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
C13 C12 O1 123.9(6) . .
C13 C12 C17 119.5(6) . .
O1 C12 C17 116.6(5) . .
C12 C13 C14 122.3(7) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C15 C14 C13 119.0(8) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 121.5(8) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C15 C16 C17 118.9(7) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
O3 C17 C12 116.4(6) . .
O3 C17 C16 124.7(6) . .
C12 C17 C16 118.9(6) . .
C19 C18 O3 110.8(6) . .
C19 C18 H18A 109.5 . .
O3 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
O3 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
O4 C19 C18 111.7(6) . .
O4 C19 H19 124.1 . .
C18 C19 H19 124.1 . .
O4 C20 C9 117.5(5) . 2_575
O4 C20 H20 121.3 . .
C9 C20 H20 121.3 2_575 .
N6 C29 C28 120.9(4) . .
N6 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C28 C26 121.5(4) . .
C29 C28 H28 119.2 . .
C26 C28 H28 119.2 . .
C28 C26 C27 115.8(4) . .
C28 C26 C25 123.1(4) . .
C27 C26 C25 121.1(4) . .
C23 C25 C24 116.5(4) . .
C23 C25 C26 122.0(4) . .
C24 C25 C26 121.5(5) . .
C25 C24 C21 119.0(5) . .
C25 C24 H24 120.5 . .
C21 C24 H24 120.5 . .
N5 C21 C24 124.3(5) . .
N5 C21 H21 117.8 . .
C24 C21 H21 117.8 . .
N5 C22 C23 124.3(5) . .
N5 C22 H22 117.8 . .
C23 C22 H22 117.8 . .
C25 C23 C22 119.4(5) . .
C25 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C30 C27 C26 120.8(5) . .
C30 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
N6 C30 C27 121.1(4) . .
N6 C30 H30 119.5 . .
C27 C30 H30 119.5 . .
O6 C32 C43 124.0(7) . 2_756
O6 C32 H32 118.0 . .
C43 C32 H32 118.0 2_756 .
O5 C34 C33 109.3(5) . .
O5 C34 H34A 109.8 . .
C33 C34 H34A 109.8 . .
O5 C34 H34B 109.8 . .
C33 C34 H34B 109.8 . .
H34A C34 H34B 108.3 . .
O5 C35 C36 125.0(5) . .
O5 C35 C40 116.1(5) . .
C36 C35 C40 118.8(5) . .
C37 C36 C35 121.6(6) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C36 119.7(6) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.4(6) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 119.8(6) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
O7 C40 C39 124.8(5) . .
O7 C40 C35 115.5(5) . .
C39 C40 C35 119.7(5) . .
O7 C41 C42 108.3(4) . .
O7 C41 H41A 110.0 . .
C42 C41 H41A 110.0 . .
O7 C41 H41B 110.0 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
O8 C42 C41 112.2(5) . .
O8 C42 H42A 109.2 . .
C41 C42 H42A 109.2 . .
O8 C42 H42B 109.2 . .
C41 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
O8 C43 C32 113.5(5) . 2_756
O8 C43 H43 123.3 . .
C32 C43 H43 123.3 2_756 .
N8 C45 C48 121.1(5) . .
N8 C45 H45 119.5 . .
C48 C45 H45 119.5 . .
C45 C48 C49 120.8(5) . .
C45 C48 H48 119.6 . .
C49 C48 H48 119.6 . .
C48 C49 C47 117.6(5) . .
C48 C49 C50 121.4(5) . .
C47 C49 C50 121.0(5) . .
C52 C50 C51 117.9(6) . .
C52 C50 C49 121.3(6) . .
C51 C50 C49 120.8(6) . .
C50 C51 C54 119.3(8) . .
C50 C51 H51 120.4 . .
C54 C51 H51 120.4 . .
N7 C54 C51 122.0(10) . .
N7 C54 H54 119.0 . .
C51 C54 H54 119.0 . .
N7 C53 C52 122.4(12) . .
N7 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
C50 C52 C53 119.8(8) . .
C50 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C46 C47 C49 119.5(5) . .
C46 C47 H47 120.3 . .
C49 C47 H47 120.3 . .
N8 C46 C47 121.8(5) . .
N8 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
O6 C33 C34 111.7(6) . .
O6 C33 H33A 109.3 . .
C34 C33 H33A 109.3 . .
O6 C33 H33B 109.3 . .
C34 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
C20 O4 C19 118.1(5) . .
C17 O3 C18 116.1(5) . .
C12 O1 C11 116.0(4) . .
C9 O2 C10 115.1(4) . .
C32 O6 C33 123.4(6) . .
C35 O5 C34 115.8(4) . .
C40 O7 C41 116.7(4) . .
C43 O8 C42 114.5(4) . .
N6 C31 C31 109.7(5) . 2
N6 C31 H31A 109.7 . .
C31 C31 H31A 109.7 2 .
N6 C31 H31B 109.7 . .
C31 C31 H31B 109.7 2 .
H31A C31 H31B 108.2 . .
N8 C44 C44 109.6(5) . 2_556
N8 C44 H44A 109.8 . .
C44 C44 H44A 109.8 2_556 .
N8 C44 H45B 109.8 . .
C44 C44 H45B 109.8 2_556 .
H44A C44 H45B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1585(18) .
Ni1 S3 2.1599(16) .
Ni1 S2 2.1642(17) .
Ni1 S4 2.1707(17) .
S1 C1 1.716(7) .
S2 C3 1.728(6) .
S3 C5 1.729(6) .
S4 C7 1.726(6) .
N1 C2 1.146(8) .
N2 C4 1.127(8) .
N4 C8 1.146(7) .
N3 C6 1.146(7) .
N6 C30 1.332(5) .
N6 C29 1.333(5) .
N6 C31 1.475(5) .
N5 C21 1.302(6) .
N5 C22 1.314(6) .
N7 C53 1.318(12) .
N7 C54 1.325(11) .
N8 C45 1.333(5) .
N8 C46 1.343(6) .
N8 C44 1.481(5) .
C1 C3 1.350(7) .
C1 C2 1.426(9) .
C3 C4 1.416(9) .
C7 C5 1.348(6) .
C7 C8 1.436(8) .
C5 C6 1.428(8) .
C9 O2 1.365(6) .
C9 C20 1.424(7) 2_575
C9 H9 0.9300 .
C10 O2 1.425(6) .
C10 C11 1.489(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O1 1.421(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.366(7) .
C12 O1 1.369(5) .
C12 C17 1.379(7) .
C13 C14 1.375(7) .
C13 H13 0.9300 .
C14 C15 1.341(8) .
C14 H14 0.9300 .
C15 C16 1.394(8) .
C15 H15 0.9300 .
C16 C17 1.416(7) .
C16 H16 0.9300 .
C17 O3 1.364(6) .
C18 C19 1.438(8) .
C18 O3 1.468(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.395(6) .
C19 H19 0.9300 .
C20 O4 1.352(6) .
C20 C9 1.424(7) 2_575
C20 H20 0.9300 .
C29 C28 1.363(6) .
C29 H29 0.9300 .
C28 C26 1.382(5) .
C28 H28 0.9300 .
C26 C27 1.392(5) .
C26 C25 1.482(6) .
C25 C23 1.372(6) .
C25 C24 1.387(6) .
C24 C21 1.395(6) .
C24 H24 0.9300 .
C21 H21 0.9300 .
C22 C23 1.389(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C27 C30 1.369(6) .
C27 H27 0.9300 .
C30 H30 0.9300 .
C32 O6 1.189(6) .
C32 C43 1.425(8) 2_756
C32 H32 0.9300 .
C34 O5 1.435(5) .
C34 C33 1.461(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O5 1.358(5) .
C35 C36 1.378(6) .
C35 C40 1.391(6) .
C36 C37 1.362(8) .
C36 H36 0.9300 .
C37 C38 1.359(8) .
C37 H37 0.9300 .
C38 C39 1.390(7) .
C38 H38 0.9300 .
C39 C40 1.378(6) .
C39 H39 0.9300 .
C40 O7 1.373(5) .
C41 O7 1.423(5) .
C41 C42 1.515(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O8 1.424(6) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O8 1.389(6) .
C43 C32 1.425(8) 2_756
C43 H43 0.9300 .
C45 C48 1.357(6) .
C45 H45 0.9300 .
C48 C49 1.374(6) .
C48 H48 0.9300 .
C49 C47 1.383(6) .
C49 C50 1.488(7) .
C50 C52 1.361(8) .
C50 C51 1.378(7) .
C51 C54 1.389(8) .
C51 H51 0.9300 .
C54 H54 0.9300 .
C53 C52 1.383(10) .
C53 H53 0.9300 .
C52 H52 0.9300 .
C47 C46 1.360(6) .
C47 H47 0.9300 .
C46 H46 0.9300 .
C33 O6 1.413(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C31 C31 1.517(8) 2
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C44 C44 1.517(8) 2_556
C44 H44A 0.9700 .
C44 H45B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C44 H45B O8 0.97 2.56 3.266(6) 129.8 2_656
C44 H45B O7 0.97 2.62 3.436(6) 142.5 2_656
C44 H44A O6 0.97 2.40 3.363(7) 172.3 2_656
C44 H44A O5 0.97 2.92 3.494(6) 119.1 2_656
C31 H31B O4 0.97 2.62 3.564(6) 163.7 2_565
C31 H31B O3 0.97 2.96 3.566(6) 121.8 2_565
C31 H31A O2 0.97 2.54 3.290(6) 134.3 2_565
C31 H31A O1 0.97 2.62 3.430(6) 141.7 2_565
C33 H33A N2 0.97 2.74 3.629(10) 152.0 1_545
C21 H21 N4 0.93 2.56 3.446(8) 159.2 2_656
C28 H28 N3 0.93 2.75 3.679(7) 175.7 1_544
C24 H24 N3 0.93 2.70 3.614(8) 168.8 1_544
C19 H19 N3 0.93 2.74 3.515(8) 141.3 2_566
C51 H51 N1 0.93 2.56 3.440(11) 159.0 1_455
C27 H27 S3 0.93 2.75 3.660(5) 165.8 2_666
