#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201287.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_7201287
loop_
_publ_author_name
'Miao, Xiao-He'
'Zhu, Long-Guan'
_publ_section_title
;
 Synthesis, supramolecular structures and catalytic properties of
 nickel(II) 3-sulfobenzoate complexes with chelating amine ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2500
_journal_paper_doi               10.1039/b907453h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'2(C30 H24 N6 Ni), C7 H5 O5 S, 3(N O3), 8(H2 O), O'
_chemical_formula_sum            'C67 H71 N15 Ni2 O23 S'
_chemical_formula_weight         1603.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.8210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7084(12)
_cell_length_b                   13.3203(7)
_cell_length_c                   24.1383(13)
_cell_measurement_temperature    295(2)
_cell_volume                     7292.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52787
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+4.7081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                9796
_reflns_number_total             13110
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b907453h.txt
_cod_data_source_block           comp-5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7201287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.240420(17) 0.21505(3) 0.165739(16) 0.03760(12) Uani 1 1 d . . .
Ni2 Ni 0.243523(17) 0.16675(3) 0.833268(16) 0.03796(12) Uani 1 1 d . . .
S1 S 0.92446(4) 0.33351(7) 0.03730(4) 0.0546(2) Uani 1 1 d . . .
N1 N 0.28426(11) 0.1298(2) 0.10776(11) 0.0434(6) Uani 1 1 d . . .
N2 N 0.19444(11) 0.07886(19) 0.16812(11) 0.0422(6) Uani 1 1 d . . .
N3 N 0.28504(11) 0.34663(18) 0.14838(11) 0.0416(6) Uani 1 1 d . . .
N4 N 0.18355(11) 0.2799(2) 0.10566(11) 0.0426(6) Uani 1 1 d . . .
N5 N 0.29689(11) 0.16698(19) 0.23196(11) 0.0435(6) Uani 1 1 d . . .
N6 N 0.19769(11) 0.26984(19) 0.23377(11) 0.0422(6) Uani 1 1 d . . .
N7 N 0.30387(12) 0.2463(2) 0.88530(11) 0.0478(7) Uani 1 1 d . . .
N8 N 0.20000(11) 0.30305(19) 0.84182(11) 0.0423(6) Uani 1 1 d . . .
N9 N 0.20599(11) 0.0997(2) 0.90119(10) 0.0422(6) Uani 1 1 d . . .
N10 N 0.29135(11) 0.03266(19) 0.84018(11) 0.0438(6) Uani 1 1 d . . .
N11 N 0.18095(11) 0.10947(19) 0.77523(11) 0.0420(6) Uani 1 1 d . . .
N12 N 0.27839(12) 0.2109(2) 0.75917(11) 0.0453(6) Uani 1 1 d . . .
N13 N 0.49091(16) 0.2484(3) 0.21967(15) 0.0689(9) Uani 1 1 d . . .
N14 N 0.0037(2) 0.1657(4) 0.3107(3) 0.1008(15) Uani 1 1 d . . .
N15 N 0.3496(2) 0.6720(3) 0.98169(17) 0.0753(10) Uani 1 1 d . . .
O1 O 0.95633(13) -0.0247(2) -0.06020(11) 0.0692(7) Uani 1 1 d . . .
O2 O 1.01542(12) 0.0060(2) -0.12902(11) 0.0693(7) Uani 1 1 d . . .
H2C H 1.0146 -0.0554 -0.1320 0.104 Uiso 1 1 calc RD . .
O3 O 0.92848(15) 0.2559(2) 0.07793(12) 0.0892(10) Uani 1 1 d . . .
O4 O 0.86512(12) 0.3624(3) 0.02099(14) 0.0873(10) Uani 1 1 d . . .
O5 O 0.95989(13) 0.4208(2) 0.05315(12) 0.0763(8) Uani 1 1 d . . .
O6 O 0.4771(3) 0.2133(3) 0.17400(16) 0.148(2) Uani 1 1 d . . .
O7 O 0.52662(16) 0.2058(3) 0.25016(15) 0.1062(12) Uani 1 1 d . . .
O8 O 0.46701(17) 0.3231(3) 0.23423(18) 0.1199(14) Uani 1 1 d . . .
O9 O 0.0344(2) 0.1126(5) 0.2865(3) 0.186(3) Uani 1 1 d . . .
O10 O -0.0290(2) 0.2140(4) 0.2840(4) 0.210(3) Uani 1 1 d . . .
O11 O 0.0109(4) 0.1664(9) 0.3585(3) 0.292(6) Uani 1 1 d . . .
O12 O 0.3915(2) 0.6351(4) 0.9599(2) 0.1467(18) Uani 1 1 d . . .
O13 O 0.30041(16) 0.6457(3) 0.96589(14) 0.0925(10) Uani 1 1 d . . .
O14 O 0.35670(18) 0.7366(3) 1.01864(16) 0.1108(12) Uani 1 1 d . . .
O1W O 0.77753(14) 0.2652(3) 0.95751(12) 0.0795(8) Uani 1 1 d D . .
O2W O 0.95940(18) 0.4103(3) 0.25238(16) 0.1093(12) Uani 1 1 d D . .
O3W O 0.02811(15) 0.4276(4) 0.15689(14) 0.1081(12) Uani 1 1 d D . .
O4W O 0.4714(2) 0.8302(3) 0.98930(19) 0.1166(13) Uani 1 1 d D . .
O5W O 0.99221(19) 0.8251(3) 0.83757(18) 0.1098(12) Uani 1 1 d D . .
O6W O 0.4599(2) 0.2989(4) 0.07183(16) 0.1162(13) Uani 1 1 d D . .
O7W O 0.0226(2) 0.5073(3) 0.33542(18) 0.1128(12) Uani 1 1 d D . .
O8W O 0.5327(2) 0.9694(4) 0.0612(2) 0.1612(19) Uani 1 1 d . . .
O9W O 0.0203(2) 0.0126(5) 0.4429(3) 0.184(2) Uani 1 1 d D . .
C1 C 0.33186(16) 0.1579(3) 0.08025(15) 0.0539(9) Uani 1 1 d . . .
H1 H 0.3439 0.2246 0.0826 0.065 Uiso 1 1 calc R . .
C2 C 0.36322(17) 0.0936(3) 0.04928(16) 0.0631(10) Uani 1 1 d . . .
H2 H 0.3958 0.1161 0.0309 0.076 Uiso 1 1 calc R . .
C3 C 0.34586(18) -0.0053(3) 0.04560(16) 0.0647(10) Uani 1 1 d . . .
H3 H 0.3669 -0.0509 0.0251 0.078 Uiso 1 1 calc R . .
C4 C 0.29714(16) -0.0357(3) 0.07265(15) 0.0545(9) Uani 1 1 d . . .
H4 H 0.2843 -0.1019 0.0699 0.065 Uiso 1 1 calc R . .
C5 C 0.26723(13) 0.0330(2) 0.10406(13) 0.0412(7) Uani 1 1 d . . .
C6 C 0.21515(13) 0.0060(2) 0.13568(13) 0.0414(7) Uani 1 1 d . . .
C7 C 0.18896(15) -0.0884(2) 0.13299(16) 0.0523(9) Uani 1 1 d . . .
H7 H 0.2039 -0.1383 0.1107 0.063 Uiso 1 1 calc R . .
C8 C 0.14077(16) -0.1069(3) 0.16368(17) 0.0586(10) Uani 1 1 d . . .
H8 H 0.1228 -0.1696 0.1623 0.070 Uiso 1 1 calc R . .
C9 C 0.11937(15) -0.0329(3) 0.19626(16) 0.0545(9) Uani 1 1 d . . .
H9 H 0.0867 -0.0441 0.2171 0.065 Uiso 1 1 calc R . .
C10 C 0.14744(14) 0.0587(3) 0.19747(14) 0.0494(8) Uani 1 1 d . . .
H10 H 0.1330 0.1091 0.2198 0.059 Uiso 1 1 calc R . .
C11 C 0.33789(15) 0.3738(3) 0.17030(15) 0.0530(9) Uani 1 1 d . . .
H11 H 0.3551 0.3350 0.1987 0.064 Uiso 1 1 calc R . .
C12 C 0.36776(17) 0.4563(3) 0.15277(17) 0.0614(10) Uani 1 1 d . . .
H12 H 0.4042 0.4734 0.1693 0.074 Uiso 1 1 calc R . .
C13 C 0.34323(19) 0.5128(3) 0.11075(19) 0.0685(11) Uani 1 1 d . . .
H13 H 0.3629 0.5687 0.0979 0.082 Uiso 1 1 calc R . .
C14 C 0.28889(18) 0.4861(3) 0.08745(16) 0.0603(10) Uani 1 1 d . . .
H14 H 0.2715 0.5240 0.0587 0.072 Uiso 1 1 calc R . .
C15 C 0.26029(14) 0.4023(2) 0.10713(13) 0.0434(7) Uani 1 1 d . . .
C16 C 0.20197(14) 0.3675(3) 0.08452(13) 0.0456(8) Uani 1 1 d . . .
C17 C 0.16780(17) 0.4200(3) 0.04543(15) 0.0628(10) Uani 1 1 d . . .
H17 H 0.1814 0.4800 0.0310 0.075 Uiso 1 1 calc R . .
C18 C 0.11327(19) 0.3826(4) 0.02793(18) 0.0735(12) Uani 1 1 d . . .
H18 H 0.0895 0.4175 0.0020 0.088 Uiso 1 1 calc R . .
C19 C 0.09469(17) 0.2939(3) 0.04915(17) 0.0661(11) Uani 1 1 d . . .
H19 H 0.0583 0.2672 0.0376 0.079 Uiso 1 1 calc R . .
C20 C 0.13064(15) 0.2443(3) 0.08798(15) 0.0556(9) Uani 1 1 d . . .
H20 H 0.1177 0.1839 0.1024 0.067 Uiso 1 1 calc R . .
C21 C 0.34916(15) 0.1213(3) 0.22839(16) 0.0537(9) Uani 1 1 d . . .
H21 H 0.3645 0.1137 0.1936 0.064 Uiso 1 1 calc R . .
C22 C 0.38093(16) 0.0855(3) 0.27399(17) 0.0600(10) Uani 1 1 d . . .
H22 H 0.4176 0.0558 0.2702 0.072 Uiso 1 1 calc R . .
C23 C 0.35808(17) 0.0939(3) 0.32489(17) 0.0610(10) Uani 1 1 d . . .
H23 H 0.3781 0.0674 0.3561 0.073 Uiso 1 1 calc R . .
C24 C 0.30495(16) 0.1423(3) 0.32942(15) 0.0550(9) Uani 1 1 d . . .
H24 H 0.2892 0.1503 0.3640 0.066 Uiso 1 1 calc R . .
C25 C 0.27526(14) 0.1789(2) 0.28233(13) 0.0414(7) Uani 1 1 d . . .
C26 C 0.21882(14) 0.2349(2) 0.28321(13) 0.0419(7) Uani 1 1 d . . .
C27 C 0.18946(16) 0.2503(3) 0.33126(15) 0.0540(9) Uani 1 1 d . . .
H27 H 0.2046 0.2254 0.3650 0.065 Uiso 1 1 calc R . .
C28 C 0.13731(18) 0.3032(3) 0.32826(17) 0.0646(11) Uani 1 1 d . . .
H28 H 0.1167 0.3139 0.3601 0.078 Uiso 1 1 calc R . .
C29 C 0.11600(16) 0.3398(3) 0.27855(17) 0.0603(10) Uani 1 1 d . . .
H29 H 0.0811 0.3764 0.2761 0.072 Uiso 1 1 calc R . .
C30 C 0.14682(15) 0.3218(3) 0.23230(16) 0.0524(9) Uani 1 1 d . . .
H30 H 0.1320 0.3465 0.1984 0.063 Uiso 1 1 calc R . .
C31 C 0.35713(16) 0.2153(3) 0.90430(16) 0.0616(10) Uani 1 1 d . . .
H31 H 0.3701 0.1521 0.8938 0.074 Uiso 1 1 calc R . .
C32 C 0.3937(2) 0.2730(4) 0.93873(19) 0.0797(13) Uani 1 1 d . . .
H32 H 0.4307 0.2496 0.9507 0.096 Uiso 1 1 calc R . .
C33 C 0.3746(2) 0.3643(4) 0.9548(2) 0.0944(16) Uani 1 1 d . . .
H33 H 0.3984 0.4043 0.9782 0.113 Uiso 1 1 calc R . .
C34 C 0.3198(2) 0.3974(3) 0.93612(18) 0.0766(12) Uani 1 1 d . . .
H34 H 0.3060 0.4595 0.9473 0.092 Uiso 1 1 calc R . .
C35 C 0.28547(15) 0.3375(3) 0.90064(14) 0.0491(8) Uani 1 1 d . . .
C36 C 0.22717(15) 0.3692(2) 0.87718(14) 0.0476(8) Uani 1 1 d . . .
C37 C 0.20150(19) 0.4603(3) 0.88895(17) 0.0639(10) Uani 1 1 d . . .
H37 H 0.2201 0.5043 0.9141 0.077 Uiso 1 1 calc R . .
C38 C 0.14801(19) 0.4855(3) 0.86309(18) 0.0675(11) Uani 1 1 d . . .
H38 H 0.1304 0.5468 0.8704 0.081 Uiso 1 1 calc R . .
C39 C 0.12126(16) 0.4195(3) 0.82658(16) 0.0571(9) Uani 1 1 d . . .
H39 H 0.0855 0.4354 0.8083 0.069 Uiso 1 1 calc R . .
C40 C 0.14834(15) 0.3292(3) 0.81747(14) 0.0488(8) Uani 1 1 d . . .
H40 H 0.1297 0.2841 0.7931 0.059 Uiso 1 1 calc R . .
C41 C 0.15960(15) 0.1331(3) 0.92820(14) 0.0526(9) Uani 1 1 d . . .
H41 H 0.1437 0.1952 0.9183 0.063 Uiso 1 1 calc R . .
C42 C 0.13458(16) 0.0805(3) 0.96956(15) 0.0628(10) Uani 1 1 d . . .
H42 H 0.1023 0.1061 0.9871 0.075 Uiso 1 1 calc R . .
C43 C 0.15783(17) -0.0102(3) 0.98448(15) 0.0653(11) Uani 1 1 d . . .
H43 H 0.1417 -0.0475 1.0126 0.078 Uiso 1 1 calc R . .
C44 C 0.20564(16) -0.0465(3) 0.95755(14) 0.0574(9) Uani 1 1 d . . .
H44 H 0.2219 -0.1086 0.9672 0.069 Uiso 1 1 calc R . .
C45 C 0.22914(14) 0.0101(2) 0.91623(13) 0.0430(7) Uani 1 1 d . . .
C46 C 0.27990(14) -0.0227(2) 0.88500(13) 0.0430(7) Uani 1 1 d . . .
C47 C 0.31469(17) -0.1045(3) 0.90044(16) 0.0593(10) Uani 1 1 d . . .
H47 H 0.3066 -0.1416 0.9318 0.071 Uiso 1 1 calc R . .
C48 C 0.36111(18) -0.1304(3) 0.86917(18) 0.0664(11) Uani 1 1 d . . .
H48 H 0.3852 -0.1844 0.8795 0.080 Uiso 1 1 calc R . .
C49 C 0.37155(16) -0.0765(3) 0.82283(17) 0.0608(10) Uani 1 1 d . . .
H49 H 0.4020 -0.0942 0.8004 0.073 Uiso 1 1 calc R . .
C50 C 0.33618(15) 0.0046(3) 0.80983(15) 0.0546(9) Uani 1 1 d . . .
H50 H 0.3438 0.0419 0.7784 0.066 Uiso 1 1 calc R . .
C51 C 0.13030(15) 0.0625(3) 0.78593(16) 0.0546(9) Uani 1 1 d . . .
H51 H 0.1223 0.0496 0.8227 0.065 Uiso 1 1 calc R . .
C52 C 0.08990(18) 0.0326(3) 0.74521(19) 0.0710(11) Uani 1 1 d . . .
H52 H 0.0550 0.0015 0.7542 0.085 Uiso 1 1 calc R . .
C53 C 0.1020(2) 0.0496(4) 0.6910(2) 0.0831(13) Uani 1 1 d . . .
H53 H 0.0755 0.0294 0.6625 0.100 Uiso 1 1 calc R . .
C54 C 0.15372(19) 0.0968(3) 0.67903(17) 0.0704(11) Uani 1 1 d . . .
H54 H 0.1626 0.1086 0.6424 0.084 Uiso 1 1 calc R . .
C55 C 0.19234(15) 0.1266(2) 0.72200(14) 0.0465(8) Uani 1 1 d . . .
C56 C 0.24733(15) 0.1827(2) 0.71297(14) 0.0462(8) Uani 1 1 d . . .
C57 C 0.26653(19) 0.2055(3) 0.66096(15) 0.0628(10) Uani 1 1 d . . .
H57 H 0.2444 0.1860 0.6293 0.075 Uiso 1 1 calc R . .
C58 C 0.3186(2) 0.2574(3) 0.65629(18) 0.0699(12) Uani 1 1 d . . .
H58 H 0.3323 0.2724 0.6216 0.084 Uiso 1 1 calc R . .
C59 C 0.34986(18) 0.2863(3) 0.70333(19) 0.0689(11) Uani 1 1 d . . .
H59 H 0.3850 0.3217 0.7012 0.083 Uiso 1 1 calc R . .
C60 C 0.32866(16) 0.2622(3) 0.75378(16) 0.0585(9) Uani 1 1 d . . .
H60 H 0.3500 0.2823 0.7857 0.070 Uiso 1 1 calc R . .
C61 C 0.98375(15) 0.0335(3) -0.08727(14) 0.0519(9) Uani 1 1 d . . .
C62 C 0.98296(13) 0.1441(3) -0.07874(13) 0.0450(8) Uani 1 1 d . . .
C63 C 0.96036(14) 0.1814(3) -0.03065(13) 0.0452(8) Uani 1 1 d . . .
H63 H 0.9487 0.1375 -0.0033 0.054 Uiso 1 1 calc R . .
C64 C 0.95515(14) 0.2843(3) -0.02320(13) 0.0450(8) Uani 1 1 d . . .
C65 C 0.97297(15) 0.3502(3) -0.06383(15) 0.0541(9) Uani 1 1 d . . .
H65 H 0.9699 0.4192 -0.0589 0.065 Uiso 1 1 calc R . .
C66 C 0.99522(17) 0.3120(3) -0.11147(16) 0.0603(10) Uani 1 1 d . . .
H66 H 1.0069 0.3557 -0.1389 0.072 Uiso 1 1 calc R . .
C67 C 1.00041(15) 0.2103(3) -0.11904(15) 0.0549(9) Uani 1 1 d . . .
H67 H 1.0157 0.1858 -0.1514 0.066 Uiso 1 1 calc R . .
H1B H 0.8103(8) 0.281(4) 0.9733(16) 0.095 Uiso 1 1 d D . .
H1A H 0.7502(11) 0.280(4) 0.9790(14) 0.095 Uiso 1 1 d D . .
H2A H 0.964(3) 0.3518(19) 0.2679(19) 0.131 Uiso 1 1 d D . .
H2B H 0.941(2) 0.401(3) 0.2215(12) 0.131 Uiso 1 1 d D . .
H3B H 0.0054(17) 0.422(5) 0.1281(11) 0.130 Uiso 1 1 d D . .
H3A H 0.0071(17) 0.428(5) 0.1852(11) 0.130 Uiso 1 1 d D . .
H4A H 0.486(3) 0.789(3) 0.9661(17) 0.139 Uiso 1 1 d D . .
H4B H 0.464(3) 0.796(4) 1.0185(14) 0.139 Uiso 1 1 d D . .
H5A H 0.991(2) 0.807(4) 0.8036(8) 0.131 Uiso 1 1 d D . .
H5B H 1.0255(12) 0.8066(13) 0.8520(18) 0.131 Uiso 1 1 d D . .
H6B H 0.486(2) 0.345(4) 0.067(2) 0.139 Uiso 1 1 d D . .
H6A H 0.463(3) 0.283(4) 0.1062(8) 0.139 Uiso 1 1 d D . .
H7B H 0.019(3) 0.5709(9) 0.338(2) 0.136 Uiso 1 1 d D . .
H7A H 0.006(3) 0.481(3) 0.3632(17) 0.136 Uiso 1 1 d D . .
H9A H -0.009(2) -0.023(2) 0.452(4) 0.222 Uiso 1 1 d D . .
H9B H 0.008(3) 0.069(3) 0.431(4) 0.222 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 Ni1 N6 96.56(10) . . ?
N3 Ni1 N4 78.54(10) . . ?
N6 Ni1 N4 96.14(10) . . ?
N3 Ni1 N1 94.01(10) . . ?
N6 Ni1 N1 167.01(10) . . ?
N4 Ni1 N1 93.35(10) . . ?
N3 Ni1 N2 169.93(10) . . ?
N6 Ni1 N2 91.70(10) . . ?
N4 Ni1 N2 94.90(10) . . ?
N1 Ni1 N2 78.63(10) . . ?
N3 Ni1 N5 97.19(10) . . ?
N6 Ni1 N5 78.29(10) . . ?
N4 Ni1 N5 172.65(10) . . ?
N1 Ni1 N5 92.92(10) . . ?
N2 Ni1 N5 90.09(10) . . ?
N12 Ni2 N8 92.37(10) . . ?
N12 Ni2 N9 170.54(11) . . ?
N8 Ni2 N9 94.64(10) . . ?
N12 Ni2 N11 78.55(10) . . ?
N8 Ni2 N11 94.27(10) . . ?
N9 Ni2 N11 94.59(10) . . ?
N12 Ni2 N10 95.28(10) . . ?
N8 Ni2 N10 169.49(10) . . ?
N9 Ni2 N10 78.61(10) . . ?
N11 Ni2 N10 94.30(10) . . ?
N12 Ni2 N7 96.14(11) . . ?
N8 Ni2 N7 78.43(11) . . ?
N9 Ni2 N7 91.48(10) . . ?
N11 Ni2 N7 170.88(11) . . ?
N10 Ni2 N7 93.57(11) . . ?
O3 S1 O4 114.2(2) . . ?
O3 S1 O5 112.5(2) . . ?
O4 S1 O5 110.90(19) . . ?
O3 S1 C64 106.48(17) . . ?
O4 S1 C64 105.93(17) . . ?
O5 S1 C64 106.09(16) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Ni1 126.8(2) . . ?
C5 N1 Ni1 114.8(2) . . ?
C10 N2 C6 118.3(3) . . ?
C10 N2 Ni1 126.9(2) . . ?
C6 N2 Ni1 114.8(2) . . ?
C11 N3 C15 118.6(3) . . ?
C11 N3 Ni1 125.9(2) . . ?
C15 N3 Ni1 115.2(2) . . ?
C20 N4 C16 118.4(3) . . ?
C20 N4 Ni1 126.2(2) . . ?
C16 N4 Ni1 115.4(2) . . ?
C21 N5 C25 118.5(3) . . ?
C21 N5 Ni1 126.8(2) . . ?
C25 N5 Ni1 114.6(2) . . ?
C30 N6 C26 118.0(3) . . ?
C30 N6 Ni1 126.4(2) . . ?
C26 N6 Ni1 114.7(2) . . ?
C31 N7 C35 118.3(3) . . ?
C31 N7 Ni2 127.0(3) . . ?
C35 N7 Ni2 114.8(2) . . ?
C40 N8 C36 118.1(3) . . ?
C40 N8 Ni2 126.6(2) . . ?
C36 N8 Ni2 115.2(2) . . ?
C41 N9 C45 117.9(3) . . ?
C41 N9 Ni2 127.0(2) . . ?
C45 N9 Ni2 115.0(2) . . ?
C50 N10 C46 118.1(3) . . ?
C50 N10 Ni2 126.9(2) . . ?
C46 N10 Ni2 114.3(2) . . ?
C55 N11 C51 118.0(3) . . ?
C55 N11 Ni2 115.0(2) . . ?
C51 N11 Ni2 126.9(2) . . ?
C60 N12 C56 118.4(3) . . ?
C60 N12 Ni2 126.2(2) . . ?
C56 N12 Ni2 115.4(2) . . ?
O8 N13 O7 120.8(4) . . ?
O8 N13 O6 118.9(4) . . ?
O7 N13 O6 120.2(4) . . ?
O10 N14 O11 127.3(9) . . ?
O10 N14 O9 116.1(8) . . ?
O11 N14 O9 116.5(9) . . ?
O12 N15 O13 118.4(4) . . ?
O12 N15 O14 121.0(5) . . ?
O13 N15 O14 120.6(4) . . ?
C61 O2 H2C 109.5 . . ?
H1B O1W H1A 108.5(17) . . ?
H2A O2W H2B 107(4) . . ?
H3B O3W H3A 108.3(17) . . ?
H4A O4W H4B 107(5) . . ?
H5A O5W H5B 107(4) . . ?
H6B O6W H6A 106(5) . . ?
H7B O7W H7A 108(5) . . ?
H9A O9W H9B 109(6) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C7 121.2(3) . . ?
N2 C6 C5 115.8(3) . . ?
C7 C6 C5 123.0(3) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.2(3) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C12 122.9(3) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 120.8(3) . . ?
N3 C15 C16 115.7(3) . . ?
C14 C15 C16 123.4(3) . . ?
N4 C16 C17 121.5(3) . . ?
N4 C16 C15 114.8(3) . . ?
C17 C16 C15 123.7(3) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 122.5(4) . . ?
N4 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N5 C21 C22 122.6(4) . . ?
N5 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 121.2(3) . . ?
N5 C25 C26 115.3(3) . . ?
C24 C25 C26 123.5(3) . . ?
N6 C26 C27 121.8(3) . . ?
N6 C26 C25 115.5(3) . . ?
C27 C26 C25 122.7(3) . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 122.8(3) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N7 C31 C32 122.8(4) . . ?
N7 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N7 C35 C34 121.3(3) . . ?
N7 C35 C36 116.0(3) . . ?
C34 C35 C36 122.7(3) . . ?
N8 C36 C37 121.2(3) . . ?
N8 C36 C35 115.3(3) . . ?
C37 C36 C35 123.5(3) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 119.3(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 118.6(4) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
N8 C40 C39 123.4(3) . . ?
N8 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
N9 C41 C42 123.3(4) . . ?
N9 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C43 C42 C41 118.7(4) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
N9 C45 C44 121.3(3) . . ?
N9 C45 C46 115.4(3) . . ?
C44 C45 C46 123.3(3) . . ?
N10 C46 C47 121.1(3) . . ?
N10 C46 C45 115.9(3) . . ?
C47 C46 C45 123.0(3) . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 118.7(4) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
N10 C50 C49 123.2(3) . . ?
N10 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N11 C51 C52 123.1(4) . . ?
N11 C51 H51 118.5 . . ?
C52 C51 H51 118.5 . . ?
C53 C52 C51 118.6(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 119.3(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
N11 C55 C54 121.6(3) . . ?
N11 C55 C56 115.5(3) . . ?
C54 C55 C56 122.9(3) . . ?
N12 C56 C57 121.1(3) . . ?
N12 C56 C55 115.5(3) . . ?
C57 C56 C55 123.4(3) . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 119.1(4) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 118.9(4) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
N12 C60 C59 122.9(4) . . ?
N12 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
O1 C61 O2 123.4(4) . . ?
O1 C61 C62 123.4(3) . . ?
O2 C61 C62 113.1(3) . . ?
C63 C62 C67 119.3(3) . . ?
C63 C62 C61 118.7(3) . . ?
C67 C62 C61 121.9(3) . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.1(3) . . ?
C63 C64 S1 120.7(2) . . ?
C65 C64 S1 119.1(3) . . ?
C66 C65 C64 119.2(3) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C67 C66 C65 120.9(3) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C62 120.4(3) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
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 N3 2.078(3) . ?
Ni1 N6 2.080(3) . ?
Ni1 N4 2.081(3) . ?
Ni1 N1 2.092(3) . ?
Ni1 N2 2.095(3) . ?
Ni1 N5 2.099(3) . ?
Ni2 N12 2.076(3) . ?
Ni2 N8 2.082(3) . ?
Ni2 N9 2.085(2) . ?
Ni2 N11 2.090(3) . ?
Ni2 N10 2.093(3) . ?
Ni2 N7 2.100(3) . ?
S1 O3 1.425(3) . ?
S1 O4 1.438(3) . ?
S1 O5 1.455(3) . ?
S1 C64 1.774(3) . ?
N1 C1 1.349(4) . ?
N1 C5 1.349(4) . ?
N2 C10 1.337(4) . ?
N2 C6 1.346(4) . ?
N3 C11 1.337(4) . ?
N3 C15 1.343(4) . ?
N4 C20 1.342(4) . ?
N4 C16 1.349(4) . ?
N5 C21 1.340(4) . ?
N5 C25 1.343(4) . ?
N6 C30 1.346(4) . ?
N6 C26 1.347(4) . ?
N7 C31 1.338(4) . ?
N7 C35 1.343(4) . ?
N8 C40 1.332(4) . ?
N8 C36 1.354(4) . ?
N9 C41 1.342(4) . ?
N9 C45 1.347(4) . ?
N10 C50 1.336(4) . ?
N10 C46 1.345(4) . ?
N11 C55 1.342(4) . ?
N11 C51 1.346(4) . ?
N12 C60 1.342(4) . ?
N12 C56 1.343(4) . ?
N13 O8 1.194(4) . ?
N13 O7 1.209(4) . ?
N13 O6 1.224(5) . ?
N14 O10 1.157(6) . ?
N14 O11 1.157(8) . ?
N14 O9 1.170(6) . ?
N15 O12 1.213(5) . ?
N15 O13 1.215(5) . ?
N15 O14 1.244(5) . ?
O1 C61 1.206(4) . ?
O2 C61 1.318(4) . ?
O2 H2C 0.8200 . ?
O1W H1B 0.85(3) . ?
O1W H1A 0.85(3) . ?
O2W H2A 0.87(3) . ?
O2W H2B 0.85(3) . ?
O3W H3B 0.85(3) . ?
O3W H3A 0.85(3) . ?
O4W H4A 0.86(5) . ?
O4W H4B 0.86(4) . ?
O5W H5A 0.853(10) . ?
O5W H5B 0.85(3) . ?
O6W H6B 0.87(5) . ?
O6W H6A 0.856(10) . ?
O7W H7B 0.854(10) . ?
O7W H7A 0.86(5) . ?
O9W H9A 0.86(5) . ?
O9W H9B 0.85(5) . ?
C1 C2 1.361(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.483(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.365(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.482(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.381(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.484(4) . ?
C26 C27 1.381(5) . ?
C27 C28 1.377(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.379(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.354(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.476(5) . ?
C36 C37 1.382(5) . ?
C37 C38 1.379(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.366(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.366(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.360(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.474(5) . ?
C46 C47 1.387(5) . ?
C47 C48 1.370(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.370(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.481(5) . ?
C56 C57 1.383(5) . ?
C57 C58 1.379(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.364(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.369(5) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.488(5) . ?
C62 C63 1.385(4) . ?
C62 C67 1.386(5) . ?
C63 C64 1.387(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.391(5) . ?
C65 C66 1.376(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.373(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
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
O2 H2C O5W 0.82 1.82 2.587(5) 156.1 1_544
O1W H1B O4 0.85(3) 1.97(2) 2.772(4) 156(4) 1_556
O1W H1A O13 0.85(3) 2.05(4) 2.878(5) 163(4) 3_667
O1W H1A O14 0.85(3) 2.44(3) 3.130(5) 139(3) 3_667
O1W H1A N15 0.85(3) 2.58(3) 3.407(5) 164(4) 3_667
O2W H2A O10 0.87(3) 1.881(18) 2.733(7) 166(5) 1_655
O3W H3B O5 0.85(3) 2.05(3) 2.880(4) 171(5) 1_455
O3W H3A O2W 0.85(3) 2.01(3) 2.856(6) 173(6) 1_455
O4W H4A O6W 0.86(5) 1.96(5) 2.792(7) 162(7) 3_666
O4W H4B O14 0.86(4) 2.57(6) 3.004(6) 112(5) .
O5W H5A O10 0.853(10) 2.34(3) 3.134(10) 155(5) 3_666
O5W H5A O9 0.853(10) 2.46(4) 3.137(9) 137(5) 3_666
O5W H5B O3 0.85(3) 2.11(3) 2.865(6) 146(5) 3_766
O6W H6B O9W 0.87(5) 2.26(5) 2.907(8) 133(6) 2
O6W H6A O6 0.856(10) 1.89(2) 2.728(6) 164(6) .
O7W H7B O6 0.854(10) 1.921(15) 2.754(6) 165(5) 2
O7W H7A O8W 0.86(5) 2.07(5) 2.892(6) 160(5) 2_545
O9W H9A O9W 0.86(5) 2.57(8) 2.966(15) 109(7) 3_556
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
N3 Ni1 N1 C1 10.7(3) . . . . ?
N6 Ni1 N1 C1 -133.7(4) . . . . ?
N4 Ni1 N1 C1 89.4(3) . . . . ?
N2 Ni1 N1 C1 -176.2(3) . . . . ?
N5 Ni1 N1 C1 -86.7(3) . . . . ?
N3 Ni1 N1 C5 -178.9(2) . . . . ?
N6 Ni1 N1 C5 36.7(6) . . . . ?
N4 Ni1 N1 C5 -100.2(2) . . . . ?
N2 Ni1 N1 C5 -5.9(2) . . . . ?
N5 Ni1 N1 C5 83.6(2) . . . . ?
N3 Ni1 N2 C10 -132.9(5) . . . . ?
N6 Ni1 N2 C10 12.3(3) . . . . ?
N4 Ni1 N2 C10 -84.0(3) . . . . ?
N1 Ni1 N2 C10 -176.5(3) . . . . ?
N5 Ni1 N2 C10 90.6(3) . . . . ?
N3 Ni1 N2 C6 46.2(7) . . . . ?
N6 Ni1 N2 C6 -168.6(2) . . . . ?
N4 Ni1 N2 C6 95.1(2) . . . . ?
N1 Ni1 N2 C6 2.7(2) . . . . ?
N5 Ni1 N2 C6 -90.3(2) . . . . ?
N6 Ni1 N3 C11 87.9(3) . . . . ?
N4 Ni1 N3 C11 -177.2(3) . . . . ?
N1 Ni1 N3 C11 -84.6(3) . . . . ?
N2 Ni1 N3 C11 -127.2(6) . . . . ?
N5 Ni1 N3 C11 8.9(3) . . . . ?
N6 Ni1 N3 C15 -99.5(2) . . . . ?
N4 Ni1 N3 C15 -4.5(2) . . . . ?
N1 Ni1 N3 C15 88.1(2) . . . . ?
N2 Ni1 N3 C15 45.5(7) . . . . ?
N5 Ni1 N3 C15 -178.5(2) . . . . ?
N3 Ni1 N4 C20 -175.9(3) . . . . ?
N6 Ni1 N4 C20 -80.5(3) . . . . ?
N1 Ni1 N4 C20 90.7(3) . . . . ?
N2 Ni1 N4 C20 11.8(3) . . . . ?
N3 Ni1 N4 C16 1.8(2) . . . . ?
N6 Ni1 N4 C16 97.3(2) . . . . ?
N1 Ni1 N4 C16 -91.6(2) . . . . ?
N2 Ni1 N4 C16 -170.4(2) . . . . ?
N3 Ni1 N5 C21 -79.3(3) . . . . ?
N6 Ni1 N5 C21 -174.5(3) . . . . ?
N1 Ni1 N5 C21 15.1(3) . . . . ?
N2 Ni1 N5 C21 93.7(3) . . . . ?
N3 Ni1 N5 C25 105.0(2) . . . . ?
N6 Ni1 N5 C25 9.8(2) . . . . ?
N1 Ni1 N5 C25 -160.5(2) . . . . ?
N2 Ni1 N5 C25 -81.9(2) . . . . ?
N3 Ni1 N6 C30 84.2(3) . . . . ?
N4 Ni1 N6 C30 5.1(3) . . . . ?
N1 Ni1 N6 C30 -131.5(4) . . . . ?
N2 Ni1 N6 C30 -90.0(3) . . . . ?
N5 Ni1 N6 C30 -179.7(3) . . . . ?
N3 Ni1 N6 C26 -107.2(2) . . . . ?
N4 Ni1 N6 C26 173.7(2) . . . . ?
N1 Ni1 N6 C26 37.1(6) . . . . ?
N2 Ni1 N6 C26 78.6(2) . . . . ?
N5 Ni1 N6 C26 -11.2(2) . . . . ?
N12 Ni2 N7 C31 -85.8(3) . . . . ?
N8 Ni2 N7 C31 -177.0(3) . . . . ?
N9 Ni2 N7 C31 88.6(3) . . . . ?
N10 Ni2 N7 C31 9.9(3) . . . . ?
N12 Ni2 N7 C35 94.7(2) . . . . ?
N8 Ni2 N7 C35 3.5(2) . . . . ?
N9 Ni2 N7 C35 -90.9(2) . . . . ?
N10 Ni2 N7 C35 -169.6(2) . . . . ?
N12 Ni2 N8 C40 81.8(3) . . . . ?
N9 Ni2 N8 C40 -91.8(3) . . . . ?
N11 Ni2 N8 C40 3.1(3) . . . . ?
N10 Ni2 N8 C40 -141.4(5) . . . . ?
N7 Ni2 N8 C40 177.6(3) . . . . ?
N12 Ni2 N8 C36 -100.2(2) . . . . ?
N9 Ni2 N8 C36 86.2(2) . . . . ?
N11 Ni2 N8 C36 -178.9(2) . . . . ?
N10 Ni2 N8 C36 36.6(7) . . . . ?
N7 Ni2 N8 C36 -4.4(2) . . . . ?
N8 Ni2 N9 C41 13.7(3) . . . . ?
N11 Ni2 N9 C41 -80.9(3) . . . . ?
N10 Ni2 N9 C41 -174.4(3) . . . . ?
N7 Ni2 N9 C41 92.3(3) . . . . ?
N8 Ni2 N9 C45 -171.1(2) . . . . ?
N11 Ni2 N9 C45 94.2(2) . . . . ?
N10 Ni2 N9 C45 0.8(2) . . . . ?
N7 Ni2 N9 C45 -92.6(2) . . . . ?
N12 Ni2 N10 C50 10.9(3) . . . . ?
N8 Ni2 N10 C50 -125.7(5) . . . . ?
N9 Ni2 N10 C50 -176.4(3) . . . . ?
N11 Ni2 N10 C50 89.8(3) . . . . ?
N7 Ni2 N10 C50 -85.6(3) . . . . ?
N12 Ni2 N10 C46 -178.8(2) . . . . ?
N8 Ni2 N10 C46 44.6(7) . . . . ?
N9 Ni2 N10 C46 -6.1(2) . . . . ?
N11 Ni2 N10 C46 -99.9(2) . . . . ?
N7 Ni2 N10 C46 84.7(2) . . . . ?
N12 Ni2 N11 C55 0.3(2) . . . . ?
N8 Ni2 N11 C55 91.9(2) . . . . ?
N9 Ni2 N11 C55 -173.1(2) . . . . ?
N10 Ni2 N11 C55 -94.2(2) . . . . ?
N12 Ni2 N11 C51 -176.4(3) . . . . ?
N8 Ni2 N11 C51 -84.8(3) . . . . ?
N9 Ni2 N11 C51 10.2(3) . . . . ?
N10 Ni2 N11 C51 89.1(3) . . . . ?
N8 Ni2 N12 C60 86.5(3) . . . . ?
N11 Ni2 N12 C60 -179.6(3) . . . . ?
N10 Ni2 N12 C60 -86.3(3) . . . . ?
N7 Ni2 N12 C60 7.9(3) . . . . ?
N8 Ni2 N12 C56 -94.8(2) . . . . ?
N11 Ni2 N12 C56 -0.9(2) . . . . ?
N10 Ni2 N12 C56 92.4(2) . . . . ?
N7 Ni2 N12 C56 -173.4(2) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
Ni1 N1 C1 C2 170.1(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
Ni1 N1 C5 C4 -171.9(2) . . . . ?
C1 N1 C5 C6 179.2(3) . . . . ?
Ni1 N1 C5 C6 7.9(3) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C10 N2 C6 C7 -0.7(5) . . . . ?
Ni1 N2 C6 C7 -179.9(2) . . . . ?
C10 N2 C6 C5 179.8(3) . . . . ?
Ni1 N2 C6 C5 0.6(3) . . . . ?
N1 C5 C6 N2 -5.7(4) . . . . ?
C4 C5 C6 N2 174.1(3) . . . . ?
N1 C5 C6 C7 174.8(3) . . . . ?
C4 C5 C6 C7 -5.4(5) . . . . ?
N2 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C6 N2 C10 C9 0.2(5) . . . . ?
Ni1 N2 C10 C9 179.3(2) . . . . ?
C8 C9 C10 N2 0.3(5) . . . . ?
C15 N3 C11 C12 0.4(5) . . . . ?
Ni1 N3 C11 C12 172.8(3) . . . . ?
N3 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C11 N3 C15 C14 0.2(5) . . . . ?
Ni1 N3 C15 C14 -173.0(3) . . . . ?
C11 N3 C15 C16 179.6(3) . . . . ?
Ni1 N3 C15 C16 6.4(3) . . . . ?
C13 C14 C15 N3 -0.4(5) . . . . ?
C13 C14 C15 C16 -179.6(3) . . . . ?
C20 N4 C16 C17 -0.3(5) . . . . ?
Ni1 N4 C16 C17 -178.2(3) . . . . ?
C20 N4 C16 C15 178.8(3) . . . . ?
Ni1 N4 C16 C15 0.9(3) . . . . ?
N3 C15 C16 N4 -4.8(4) . . . . ?
C14 C15 C16 N4 174.5(3) . . . . ?
N3 C15 C16 C17 174.2(3) . . . . ?
C14 C15 C16 C17 -6.4(5) . . . . ?
N4 C16 C17 C18 0.7(5) . . . . ?
C15 C16 C17 C18 -178.3(3) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C16 N4 C20 C19 0.0(5) . . . . ?
Ni1 N4 C20 C19 177.8(3) . . . . ?
C18 C19 C20 N4 -0.2(6) . . . . ?
C25 N5 C21 C22 0.8(5) . . . . ?
Ni1 N5 C21 C22 -174.7(3) . . . . ?
N5 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C24 -2.9(6) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C21 N5 C25 C24 -2.1(5) . . . . ?
Ni1 N5 C25 C24 173.9(2) . . . . ?
C21 N5 C25 C26 176.9(3) . . . . ?
Ni1 N5 C25 C26 -7.1(3) . . . . ?
C23 C24 C25 N5 0.9(5) . . . . ?
C23 C24 C25 C26 -178.0(3) . . . . ?
C30 N6 C26 C27 0.7(5) . . . . ?
Ni1 N6 C26 C27 -168.9(3) . . . . ?
C30 N6 C26 C25 -179.5(3) . . . . ?
Ni1 N6 C26 C25 10.9(3) . . . . ?
N5 C25 C26 N6 -2.5(4) . . . . ?
C24 C25 C26 N6 176.5(3) . . . . ?
N5 C25 C26 C27 177.4(3) . . . . ?
C24 C25 C26 C27 -3.7(5) . . . . ?
N6 C26 C27 C28 -0.2(5) . . . . ?
C25 C26 C27 C28 180.0(3) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C26 N6 C30 C29 -0.3(5) . . . . ?
Ni1 N6 C30 C29 167.9(3) . . . . ?
C28 C29 C30 N6 -0.4(6) . . . . ?
C35 N7 C31 C32 -0.1(6) . . . . ?
Ni2 N7 C31 C32 -179.6(3) . . . . ?
N7 C31 C32 C33 1.1(7) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 C35 -1.0(8) . . . . ?
C31 N7 C35 C34 -1.4(5) . . . . ?
Ni2 N7 C35 C34 178.1(3) . . . . ?
C31 N7 C35 C36 178.3(3) . . . . ?
Ni2 N7 C35 C36 -2.2(4) . . . . ?
C33 C34 C35 N7 2.0(6) . . . . ?
C33 C34 C35 C36 -177.7(4) . . . . ?
C40 N8 C36 C37 1.7(5) . . . . ?
Ni2 N8 C36 C37 -176.5(3) . . . . ?
C40 N8 C36 C35 -177.2(3) . . . . ?
Ni2 N8 C36 C35 4.6(4) . . . . ?
N7 C35 C36 N8 -1.6(4) . . . . ?
C34 C35 C36 N8 178.1(3) . . . . ?
N7 C35 C36 C37 179.5(3) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
N8 C36 C37 C38 -1.8(6) . . . . ?
C35 C36 C37 C38 177.0(4) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C36 N8 C40 C39 -0.3(5) . . . . ?
Ni2 N8 C40 C39 177.7(3) . . . . ?
C38 C39 C40 N8 -1.1(5) . . . . ?
C45 N9 C41 C42 -0.6(5) . . . . ?
Ni2 N9 C41 C42 174.4(3) . . . . ?
N9 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C41 N9 C45 C44 0.8(5) . . . . ?
Ni2 N9 C45 C44 -174.8(3) . . . . ?
C41 N9 C45 C46 179.9(3) . . . . ?
Ni2 N9 C45 C46 4.2(3) . . . . ?
C43 C44 C45 N9 -0.7(5) . . . . ?
C43 C44 C45 C46 -179.7(3) . . . . ?
C50 N10 C46 C47 2.1(5) . . . . ?
Ni2 N10 C46 C47 -169.2(3) . . . . ?
C50 N10 C46 C45 -178.6(3) . . . . ?
Ni2 N10 C46 C45 10.2(3) . . . . ?
N9 C45 C46 N10 -9.7(4) . . . . ?
C44 C45 C46 N10 169.3(3) . . . . ?
N9 C45 C46 C47 169.6(3) . . . . ?
C44 C45 C46 C47 -11.3(5) . . . . ?
N10 C46 C47 C48 -0.8(5) . . . . ?
C45 C46 C47 C48 179.9(3) . . . . ?
C46 C47 C48 C49 -1.3(6) . . . . ?
C47 C48 C49 C50 2.1(6) . . . . ?
C46 N10 C50 C49 -1.2(5) . . . . ?
Ni2 N10 C50 C49 168.8(3) . . . . ?
C48 C49 C50 N10 -0.9(6) . . . . ?
C55 N11 C51 C52 -0.8(5) . . . . ?
Ni2 N11 C51 C52 175.8(3) . . . . ?
N11 C51 C52 C53 1.3(6) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C51 N11 C55 C54 -0.3(5) . . . . ?
Ni2 N11 C55 C54 -177.3(3) . . . . ?
C51 N11 C55 C56 177.3(3) . . . . ?
Ni2 N11 C55 C56 0.3(4) . . . . ?
C53 C54 C55 N11 0.8(6) . . . . ?
C53 C54 C55 C56 -176.6(4) . . . . ?
C60 N12 C56 C57 0.2(5) . . . . ?
Ni2 N12 C56 C57 -178.6(3) . . . . ?
C60 N12 C56 C55 -179.9(3) . . . . ?
Ni2 N12 C56 C55 1.4(4) . . . . ?
N11 C55 C56 N12 -1.1(4) . . . . ?
C54 C55 C56 N12 176.5(3) . . . . ?
N11 C55 C56 C57 178.8(3) . . . . ?
C54 C55 C56 C57 -3.6(5) . . . . ?
N12 C56 C57 C58 0.5(5) . . . . ?
C55 C56 C57 C58 -179.4(3) . . . . ?
C56 C57 C58 C59 -0.8(6) . . . . ?
C57 C58 C59 C60 0.5(6) . . . . ?
C56 N12 C60 C59 -0.6(5) . . . . ?
Ni2 N12 C60 C59 178.0(3) . . . . ?
C58 C59 C60 N12 0.3(6) . . . . ?
O1 C61 C62 C63 14.2(5) . . . . ?
O2 C61 C62 C63 -168.6(3) . . . . ?
O1 C61 C62 C67 -161.4(3) . . . . ?
O2 C61 C62 C67 15.8(5) . . . . ?
C67 C62 C63 C64 0.2(5) . . . . ?
C61 C62 C63 C64 -175.5(3) . . . . ?
C62 C63 C64 C65 -0.4(5) . . . . ?
C62 C63 C64 S1 178.3(2) . . . . ?
O3 S1 C64 C63 19.9(3) . . . . ?
O4 S1 C64 C63 -102.1(3) . . . . ?
O5 S1 C64 C63 140.0(3) . . . . ?
O3 S1 C64 C65 -161.4(3) . . . . ?
O4 S1 C64 C65 76.6(3) . . . . ?
O5 S1 C64 C65 -41.3(3) . . . . ?
C63 C64 C65 C66 0.6(5) . . . . ?
S1 C64 C65 C66 -178.2(3) . . . . ?
C64 C65 C66 C67 -0.5(6) . . . . ?
C65 C66 C67 C62 0.3(6) . . . . ?
C63 C62 C67 C66 -0.2(5) . . . . ?
C61 C62 C67 C66 175.4(3) . . . . ?
