#------------------------------------------------------------------------------
#$Date: 2021-10-21 10:56:18 +0300 (Thu, 21 Oct 2021) $
#$Revision: 270054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565030.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_1565030
loop_
_publ_author_name
'Kumar, Priyaranjan'
'Butcher, Ray J.'
'Patra, Ashis K.'
_publ_section_title
;
 Ternary Co(II), Ni(II) and Cu(II) complexes containing dipyridophenazine
 and saccharin: Structures, reactivity, binding interactions with
 biomolecules and DNA damage activity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119532
_journal_paper_doi               10.1016/j.ica.2020.119532
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety
;
C43 H26 N9 Ni O4 S, C32 H22 N6 Ni O8 S2, C7 N O3 S, 1.2(C H2 Cl2)
;
_chemical_formula_sum            'C83.2 H50.4 Cl2.4 N16 Ni2 O15 S4'
_chemical_formula_weight         1844.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.870(7)
_cell_angle_beta                 110.869(7)
_cell_angle_gamma                99.906(8)
_cell_formula_units_Z            2
_cell_length_a                   14.693(6)
_cell_length_b                   17.490(6)
_cell_length_c                   19.624(7)
_cell_measurement_reflns_used    2002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.22
_cell_volume                     4356(3)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22946
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         1.259
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1885
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         15435
_refine_ls_number_restraints     1302
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2922
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7573
_reflns_number_total             15435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-506-119532.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C83.20 H50.40 Cl2.40 N16 Ni2 O15 S4'
_cod_database_code               1565030
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.14151(8) 0.44179(6) 0.36255(7) 0.0310(3) Uani 1 1 d D U . . .
S1A S -0.0332(2) 0.47167(14) 0.21394(14) 0.0414(6) Uani 1 1 d . U . . .
S2A S 0.21765(18) 0.33240(12) 0.47321(14) 0.0342(5) Uani 1 1 d . U . . .
O1A O -0.0716(5) 0.5125(4) 0.2665(4) 0.0440(16) Uani 1 1 d . U . . .
O2A O -0.0940(5) 0.3869(4) 0.1653(4) 0.0444(16) Uani 1 1 d . U . . .
O3A O 0.2389(5) 0.5291(4) 0.2553(4) 0.0574(19) Uani 1 1 d . U . . .
O4A O 0.3058(5) 0.3245(3) 0.4599(3) 0.0389(15) Uani 1 1 d . U . . .
O5A O 0.1259(5) 0.2648(4) 0.4238(4) 0.0475(17) Uani 1 1 d . U . . .
O6A O 0.2014(5) 0.5412(3) 0.5580(3) 0.0365(15) Uani 1 1 d . U . . .
O1W O 0.2871(5) 0.4990(3) 0.3864(4) 0.0383(15) Uani 1 1 d D U . . .
H1W1 H 0.315(3) 0.534(4) 0.4289(19) 0.057 Uiso 1 1 d D U . . .
H1W2 H 0.290(2) 0.521(4) 0.355(3) 0.057 Uiso 1 1 d D U . . .
O2W O 0.1099(5) 0.5443(3) 0.4170(3) 0.0372(15) Uani 1 1 d D U . . .
H2W1 H 0.136(5) 0.5836(15) 0.408(4) 0.056 Uiso 1 1 d D U . . .
H2W2 H 0.144(5) 0.556(3) 0.4643(10) 0.056 Uiso 1 1 d D U . . .
N1A N 0.0860(6) 0.4751(4) 0.2591(4) 0.0385(16) Uani 1 1 d . U . . .
N2A N 0.1969(5) 0.4209(4) 0.4709(4) 0.0319(15) Uani 1 1 d . U . . .
N3A N 0.1550(5) 0.3349(4) 0.2973(4) 0.0337(16) Uani 1 1 d . U . . .
N4A N -0.0012(5) 0.3643(4) 0.3249(4) 0.0295(15) Uani 1 1 d . U . . .
N5A N -0.0581(5) 0.0730(4) 0.0976(4) 0.0315(16) Uani 1 1 d . U . . .
N6A N -0.2268(5) 0.1034(4) 0.1282(4) 0.0342(17) Uani 1 1 d . U . . .
C1A C -0.0158(14) 0.5252(10) 0.1554(11) 0.049(3) Uani 0.73(3) 1 d G U P A 1
C2A C -0.0802(10) 0.5598(10) 0.1098(9) 0.068(4) Uani 0.73(3) 1 d G U P A 1
H2AA H -0.1510 0.5438 0.0971 0.082 Uiso 0.73(3) 1 calc R U P A 1
C3A C -0.0410(11) 0.6177(11) 0.0828(10) 0.076(5) Uani 0.73(3) 1 d G U P A 1
H3AA H -0.0850 0.6413 0.0516 0.091 Uiso 0.73(3) 1 calc R U P A 1
C4A C 0.0626(11) 0.6412(11) 0.1014(11) 0.080(5) Uani 0.73(3) 1 d G U P A 1
H4AA H 0.0894 0.6808 0.0830 0.096 Uiso 0.73(3) 1 calc R U P A 1
C5A C 0.1270(10) 0.6066(10) 0.1470(10) 0.077(4) Uani 0.73(3) 1 d G U P A 1
H5AA H 0.1979 0.6226 0.1597 0.092 Uiso 0.73(3) 1 calc R U P A 1
C6A C 0.0878(13) 0.5487(11) 0.1740(11) 0.050(3) Uani 0.73(3) 1 d G U P A 1
C1C C -0.009(4) 0.538(3) 0.162(3) 0.049(3) Uani 0.27(3) 1 d G U P A 2
C2C C -0.080(3) 0.547(3) 0.097(3) 0.068(4) Uani 0.27(3) 1 d G U P A 2
H2CA H -0.1500 0.5312 0.0856 0.082 Uiso 0.27(3) 1 calc R U P A 2
C3C C -0.047(3) 0.580(3) 0.050(3) 0.076(5) Uani 0.27(3) 1 d G U P A 2
H3CA H -0.0951 0.5864 0.0054 0.091 Uiso 0.27(3) 1 calc R U P A 2
C4C C 0.056(3) 0.604(3) 0.066(3) 0.080(5) Uani 0.27(3) 1 d G U P A 2
H4CA H 0.0785 0.6261 0.0339 0.096 Uiso 0.27(3) 1 calc R U P A 2
C5C C 0.127(3) 0.594(3) 0.131(3) 0.077(4) Uani 0.27(3) 1 d G U P A 2
H5CA H 0.1972 0.6106 0.1426 0.092 Uiso 0.27(3) 1 calc R U P A 2
C6C C 0.094(4) 0.562(3) 0.179(3) 0.050(3) Uani 0.27(3) 1 d G U P A 2
C7A C 0.1447(8) 0.5190(6) 0.2340(5) 0.043(2) Uani 1 1 d . U . . .
C8A C 0.2465(7) 0.3516(5) 0.5726(5) 0.0336(19) Uani 1 1 d . U . . .
C9A C 0.2720(8) 0.3023(6) 0.6161(6) 0.046(2) Uani 1 1 d . U . . .
H9AA H 0.2760 0.2486 0.5941 0.055 Uiso 1 1 calc R U . . .
C10A C 0.2920(9) 0.3356(6) 0.6955(6) 0.053(3) Uani 1 1 d . U . . .
H10A H 0.3131 0.3049 0.7287 0.063 Uiso 1 1 calc R U . . .
C11A C 0.2811(9) 0.4116(6) 0.7246(6) 0.057(3) Uani 1 1 d . U . . .
H11A H 0.2918 0.4313 0.7775 0.068 Uiso 1 1 calc R U . . .
C12A C 0.2551(8) 0.4613(5) 0.6799(5) 0.043(2) Uani 1 1 d . U . . .
H12A H 0.2495 0.5146 0.7012 0.051 Uiso 1 1 calc R U . . .
C13A C 0.2378(7) 0.4288(5) 0.6028(5) 0.0314(18) Uani 1 1 d . U . . .
C14A C 0.2093(6) 0.4690(5) 0.5412(5) 0.0311(18) Uani 1 1 d . U . . .
C15A C 0.2337(7) 0.3226(5) 0.2849(5) 0.038(2) Uani 1 1 d . U . . .
H15A H 0.2973 0.3642 0.3138 0.046 Uiso 1 1 calc R U . . .
C16A C 0.2275(7) 0.2500(5) 0.2304(5) 0.042(2) Uani 1 1 d . U . . .
H16A H 0.2867 0.2433 0.2232 0.050 Uiso 1 1 calc R U . . .
C17A C 0.1392(6) 0.1898(5) 0.1881(5) 0.0311(19) Uani 1 1 d . U . . .
H17A H 0.1348 0.1413 0.1502 0.037 Uiso 1 1 calc R U . . .
C18A C 0.0531(6) 0.2001(5) 0.2011(5) 0.0270(18) Uani 1 1 d . U . . .
C19A C 0.0649(6) 0.2746(4) 0.2561(5) 0.0242(17) Uani 1 1 d . U . . .
C20A C -0.0215(6) 0.2903(5) 0.2708(5) 0.0304(19) Uani 1 1 d . U . . .
C21A C -0.1163(6) 0.2320(5) 0.2313(5) 0.0288(18) Uani 1 1 d . U . . .
C22A C -0.1966(7) 0.2531(5) 0.2485(5) 0.032(2) Uani 1 1 d . U . . .
H22A H -0.2636 0.2159 0.2222 0.039 Uiso 1 1 calc R U . . .
C23A C -0.1765(6) 0.3275(5) 0.3035(5) 0.032(2) Uani 1 1 d . U . . .
H23A H -0.2288 0.3420 0.3169 0.038 Uiso 1 1 calc R U . . .
C24A C -0.0775(6) 0.3824(5) 0.3399(5) 0.0282(18) Uani 1 1 d . U . . .
H24A H -0.0648 0.4347 0.3769 0.034 Uiso 1 1 calc R U . . .
C25A C -0.0468(7) 0.1407(5) 0.1543(5) 0.0328(19) Uani 1 1 d . U . . .
C26A C -0.1326(7) 0.1563(5) 0.1700(5) 0.0335(19) Uani 1 1 d . U . . .
C27A C -0.1528(7) 0.0226(5) 0.0542(5) 0.0304(19) Uani 1 1 d . U . . .
C28A C -0.1688(7) -0.0471(5) -0.0109(5) 0.041(2) Uani 1 1 d . U . . .
H28A H -0.1128 -0.0578 -0.0211 0.049 Uiso 1 1 calc R U . . .
C29A C -0.2661(7) -0.0984(5) -0.0585(5) 0.043(2) Uani 1 1 d . U . . .
H29A H -0.2771 -0.1439 -0.1022 0.052 Uiso 1 1 calc R U . . .
C30A C -0.3499(8) -0.0843(5) -0.0431(5) 0.046(2) Uani 1 1 d . U . . .
H30A H -0.4160 -0.1214 -0.0759 0.055 Uiso 1 1 calc R U . . .
C31A C -0.3373(7) -0.0178(5) 0.0185(5) 0.044(2) Uani 1 1 d . U . . .
H31A H -0.3943 -0.0086 0.0280 0.053 Uiso 1 1 calc R U . . .
C32A C -0.2377(7) 0.0371(5) 0.0679(5) 0.036(2) Uani 1 1 d . U . . .
Ni2 Ni -0.42914(8) 0.16258(6) 0.39632(7) 0.0311(3) Uani 1 1 d D U . . .
S1B S -0.47727(17) 0.26903(13) 0.27752(13) 0.0323(5) Uani 1 1 d . U . . .
O1B O -0.5740(4) 0.2077(3) 0.2293(3) 0.0338(14) Uani 1 1 d . U . . .
O2B O -0.3999(5) 0.2605(4) 0.2500(4) 0.0434(16) Uani 1 1 d . U . . .
O3B O -0.4019(5) 0.3640(3) 0.4872(4) 0.0460(17) Uani 1 1 d . U . . .
O3W O -0.4206(4) 0.2190(3) 0.5061(4) 0.0389(15) Uani 1 1 d D U . . .
H3W1 H -0.403(6) 0.2688(12) 0.515(2) 0.058 Uiso 1 1 d D U . . .
H3W2 H -0.371(4) 0.211(4) 0.5365(12) 0.058 Uiso 1 1 d D U . . .
N1B N -0.4374(5) 0.2714(4) 0.3673(4) 0.0273(15) Uani 1 1 d . U . . .
N2B N -0.5857(5) 0.1238(4) 0.3529(4) 0.0329(16) Uani 1 1 d . U . . .
N3B N -0.4682(5) 0.0847(4) 0.2832(4) 0.0336(16) Uani 1 1 d . U . . .
N4B N -0.8811(5) -0.0727(4) 0.1351(4) 0.0362(17) Uani 1 1 d . U . . .
N5B N -0.7530(6) -0.1332(4) 0.0701(4) 0.0358(17) Uani 1 1 d . U . . .
N6B N -0.2718(5) 0.1936(4) 0.4365(4) 0.0310(15) Uani 1 1 d . U . . .
N7B N -0.4010(5) 0.0613(4) 0.4294(4) 0.0328(16) Uani 1 1 d . U . . .
N8B N 0.0140(6) 0.1093(4) 0.5731(4) 0.0339(16) Uani 1 1 d . U . . .
N9B N -0.1241(6) -0.0365(4) 0.5570(4) 0.0350(17) Uani 1 1 d . U . . .
C1B C -0.4899(6) 0.3697(5) 0.2951(5) 0.0331(18) Uani 1 1 d . U . . .
C2B C -0.5239(7) 0.4107(6) 0.2457(6) 0.044(2) Uani 1 1 d . U . . .
H2BA H -0.5443 0.3862 0.1914 0.053 Uiso 1 1 calc R U . . .
C3B C -0.5277(8) 0.4900(6) 0.2780(6) 0.048(2) Uani 1 1 d . U . . .
H3BA H -0.5521 0.5200 0.2447 0.057 Uiso 1 1 calc R U . . .
C4B C -0.4971(7) 0.5264(6) 0.3564(6) 0.041(2) Uani 1 1 d . U . . .
H4BA H -0.4998 0.5812 0.3760 0.049 Uiso 1 1 calc R U . . .
C5B C -0.4627(7) 0.4856(5) 0.4072(6) 0.037(2) Uani 1 1 d . U . . .
H5BA H -0.4416 0.5108 0.4615 0.044 Uiso 1 1 calc R U . . .
C6B C -0.4603(7) 0.4046(5) 0.3746(5) 0.0338(19) Uani 1 1 d . U . . .
C7B C -0.4305(7) 0.3465(5) 0.4159(5) 0.0318(18) Uani 1 1 d . U . . .
C8B C -0.6436(7) 0.1533(5) 0.3846(5) 0.034(2) Uani 1 1 d . U . . .
H8BA H -0.6114 0.1968 0.4335 0.041 Uiso 1 1 calc R U . . .
C9B C -0.7478(7) 0.1243(5) 0.3504(5) 0.035(2) Uani 1 1 d . U . . .
H9BA H -0.7861 0.1480 0.3755 0.042 Uiso 1 1 calc R U . . .
C10B C -0.7962(7) 0.0617(5) 0.2807(5) 0.0317(19) Uani 1 1 d . U . . .
H10B H -0.8682 0.0395 0.2574 0.038 Uiso 1 1 calc R U . . .
C11B C -0.7359(7) 0.0300(5) 0.2431(5) 0.0331(19) Uani 1 1 d . U . . .
C12B C -0.6326(7) 0.0632(5) 0.2822(5) 0.0295(17) Uani 1 1 d . U . . .
C13B C -0.5670(6) 0.0399(4) 0.2457(5) 0.0267(17) Uani 1 1 d . U . . .
C14B C -0.6073(7) -0.0238(5) 0.1742(5) 0.0340(19) Uani 1 1 d . U . . .
C15B C -0.5387(7) -0.0419(5) 0.1416(5) 0.037(2) Uani 1 1 d . U . . .
H15B H -0.5624 -0.0860 0.0937 0.045 Uiso 1 1 calc R U . . .
C16B C -0.4382(7) 0.0035(5) 0.1785(5) 0.039(2) Uani 1 1 d . U . . .
H16B H -0.3919 -0.0078 0.1565 0.047 Uiso 1 1 calc R U . . .
C17B C -0.4062(7) 0.0666(5) 0.2490(6) 0.041(2) Uani 1 1 d . U . . .
H17B H -0.3367 0.0987 0.2744 0.049 Uiso 1 1 calc R U . . .
C18B C -0.7802(7) -0.0382(5) 0.1692(5) 0.0338(19) Uani 1 1 d . U . . .
C19B C -0.7157(7) -0.0672(5) 0.1355(5) 0.0326(19) Uani 1 1 d . U . . .
C20B C -0.9178(7) -0.1396(5) 0.0694(5) 0.038(2) Uani 1 1 d . U . . .
C21B C -1.0252(7) -0.1816(5) 0.0321(6) 0.045(2) Uani 1 1 d . U . . .
H21A H -1.0703 -0.1617 0.0518 0.053 Uiso 1 1 calc R U . . .
C22B C -1.0604(8) -0.2502(6) -0.0317(6) 0.048(2) Uani 1 1 d . U . . .
H22B H -1.1309 -0.2795 -0.0563 0.057 Uiso 1 1 calc R U . . .
C23B C -0.9935(8) -0.2795(6) -0.0629(6) 0.051(2) Uani 1 1 d . U . . .
H23B H -1.0206 -0.3280 -0.1076 0.061 Uiso 1 1 calc R U . . .
C24B C -0.8937(8) -0.2403(5) -0.0307(6) 0.046(2) Uani 1 1 d . U . . .
H24B H -0.8509 -0.2600 -0.0532 0.056 Uiso 1 1 calc R U . . .
C25B C -0.8527(7) -0.1698(5) 0.0366(5) 0.036(2) Uani 1 1 d . U . . .
C26B C -0.2103(7) 0.2603(5) 0.4401(5) 0.0328(19) Uani 1 1 d . U . . .
H26A H -0.2386 0.2985 0.4192 0.039 Uiso 1 1 calc R U . . .
C27B C -0.1041(7) 0.2766(5) 0.4740(5) 0.033(2) Uani 1 1 d . U . . .
H27A H -0.0620 0.3256 0.4759 0.039 Uiso 1 1 calc R U . . .
C28B C -0.0608(7) 0.2236(5) 0.5039(5) 0.0319(19) Uani 1 1 d . U . . .
H28B H 0.0110 0.2339 0.5256 0.038 Uiso 1 1 calc R U . . .
C29B C -0.1255(7) 0.1522(5) 0.5021(5) 0.0304(18) Uani 1 1 d . U . . .
C30B C -0.2301(7) 0.1404(5) 0.4671(5) 0.0305(18) Uani 1 1 d . U . . .
C31B C -0.3018(7) 0.0653(5) 0.4616(5) 0.0295(18) Uani 1 1 d . U . . .
C32B C -0.2645(7) 0.0059(5) 0.4878(5) 0.0300(18) Uani 1 1 d . U . . .
C33B C -0.3372(7) -0.0648(5) 0.4761(5) 0.035(2) Uani 1 1 d . U . . .
H33A H -0.3161 -0.1084 0.4916 0.042 Uiso 1 1 calc R U . . .
C34B C -0.4384(7) -0.0714(5) 0.4427(5) 0.037(2) Uani 1 1 d . U . . .
H34A H -0.4882 -0.1198 0.4340 0.045 Uiso 1 1 calc R U . . .
C35B C -0.4677(7) -0.0064(5) 0.4214(5) 0.034(2) Uani 1 1 d . U . . .
H35A H -0.5382 -0.0103 0.4003 0.041 Uiso 1 1 calc R U . . .
C36B C -0.0876(7) 0.0929(5) 0.5351(5) 0.0315(18) Uani 1 1 d . U . . .
C37B C -0.1560(6) 0.0194(5) 0.5282(5) 0.0295(17) Uani 1 1 d . U . . .
C38B C 0.0465(7) 0.0542(5) 0.6043(5) 0.0341(19) Uani 1 1 d . U . . .
C39B C 0.1530(7) 0.0697(5) 0.6469(6) 0.041(2) Uani 1 1 d . U . . .
H39A H 0.1993 0.1177 0.6510 0.049 Uiso 1 1 calc R U . . .
C40B C 0.1894(7) 0.0167(5) 0.6818(5) 0.038(2) Uani 1 1 d . U . . .
H40A H 0.2606 0.0277 0.7102 0.046 Uiso 1 1 calc R U . . .
C41B C 0.1196(7) -0.0562(5) 0.6758(5) 0.038(2) Uani 1 1 d . U . . .
H41A H 0.1449 -0.0925 0.7012 0.046 Uiso 1 1 calc R U . . .
C42B C 0.0183(7) -0.0731(5) 0.6341(5) 0.035(2) Uani 1 1 d . U . . .
H42A H -0.0264 -0.1226 0.6289 0.042 Uiso 1 1 calc R U . . .
C43B C -0.0227(7) -0.0187(5) 0.5979(5) 0.0308(18) Uani 1 1 d . U . . .
S1 S 0.24390(18) 0.84428(13) 0.31220(14) 0.0355(6) Uani 1 1 d . U . . .
O1 O 0.2673(5) 0.8271(4) 0.2454(3) 0.0416(15) Uani 1 1 d . U . . .
O2 O 0.2869(5) 0.9276(3) 0.3644(4) 0.0417(16) Uani 1 1 d . U . . .
O3 O 0.1862(5) 0.6748(4) 0.3809(4) 0.0521(18) Uani 1 1 d . U . . .
N1 N 0.2713(6) 0.7796(4) 0.3573(5) 0.0415(18) Uani 1 1 d . U . . .
C1 C 0.1110(7) 0.8118(5) 0.2835(5) 0.0337(19) Uani 1 1 d . U . . .
C2 C 0.0381(7) 0.8433(5) 0.2421(5) 0.040(2) Uani 1 1 d . U . . .
C3 C -0.0645(7) 0.8048(6) 0.2256(5) 0.044(2) Uani 1 1 d . U . . .
C4 C -0.0874(8) 0.7384(6) 0.2494(6) 0.049(2) Uani 1 1 d . U . . .
C5 C -0.0111(8) 0.7088(6) 0.2927(6) 0.046(2) Uani 1 1 d . U . . .
C6 C 0.0892(7) 0.7477(5) 0.3070(5) 0.0342(19) Uani 1 1 d . U . . .
C7 C 0.1849(8) 0.7291(5) 0.3512(5) 0.040(2) Uani 1 1 d . U . . .
C1S C -0.3412(13) 0.3302(11) 0.1159(11) 0.061(4) Uani 0.6 1 d . U P . .
H1SA H -0.2663 0.3498 0.1351 0.073 Uiso 0.6 1 calc R U P . .
H1SB H -0.3555 0.3288 0.1613 0.073 Uiso 0.6 1 calc R U P . .
Cl1S Cl -0.3871(6) 0.4016(4) 0.0863(4) 0.111(2) Uani 0.6 1 d . U P . .
Cl2S Cl -0.3783(6) 0.2358(4) 0.0575(4) 0.117(3) Uani 0.6 1 d . U P . .
C2S C 0.4492(15) 0.7732(11) 0.2120(14) 0.074(5) Uani 0.6 1 d . U P . .
H2SA H 0.4413 0.7363 0.2416 0.088 Uiso 0.6 1 calc R U P . .
H2SB H 0.4088 0.8118 0.2194 0.088 Uiso 0.6 1 calc R U P . .
Cl3S Cl 0.5704(4) 0.8290(3) 0.2544(4) 0.093(2) Uani 0.6 1 d . U P . .
Cl4S Cl 0.3962(11) 0.7161(9) 0.1208(8) 0.232(5) Uani 0.6 1 d . U P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Ni1 N4A 168.5(2) . .
O1W Ni1 O2W 97.0(2) . .
N4A Ni1 O2W 94.4(2) . .
O1W Ni1 N3A 88.6(3) . .
N4A Ni1 N3A 80.0(3) . .
O2W Ni1 N3A 172.9(3) . .
O1W Ni1 N2A 88.6(3) . .
N4A Ni1 N2A 93.3(3) . .
O2W Ni1 N2A 88.4(2) . .
N3A Ni1 N2A 96.3(3) . .
O1W Ni1 N1A 90.7(3) . .
N4A Ni1 N1A 88.5(3) . .
O2W Ni1 N1A 86.2(3) . .
N3A Ni1 N1A 89.3(3) . .
N2A Ni1 N1A 174.4(2) . .
O1A S1A O2A 114.6(4) . .
O1A S1A N1A 112.0(4) . .
O2A S1A N1A 109.9(4) . .
O1A S1A C1A 113.0(8) . .
O2A S1A C1A 108.6(7) . .
N1A S1A C1A 97.3(7) . .
O1A S1A C1C 108.4(19) . .
O2A S1A C1C 114.8(18) . .
N1A S1A C1C 95.7(17) . .
O4A S2A O5A 115.4(4) . .
O4A S2A N2A 111.4(4) . .
O5A S2A N2A 110.6(4) . .
O4A S2A C8A 109.4(4) . .
O5A S2A C8A 111.5(4) . .
N2A S2A C8A 96.9(4) . .
Ni1 O1W H1W1 111(2) . .
Ni1 O1W H1W2 111(2) . .
H1W1 O1W H1W2 107(3) . .
Ni1 O2W H2W1 107(2) . .
Ni1 O2W H2W2 106(2) . .
H2W1 O2W H2W2 103(3) . .
C7A N1A S1A 109.6(7) . .
C7A N1A Ni1 125.7(6) . .
S1A N1A Ni1 123.0(4) . .
C14A N2A S2A 111.1(6) . .
C14A N2A Ni1 128.6(5) . .
S2A N2A Ni1 119.9(4) . .
C15A N3A C19A 118.3(7) . .
C15A N3A Ni1 128.6(6) . .
C19A N3A Ni1 112.5(5) . .
C24A N4A C20A 117.6(7) . .
C24A N4A Ni1 127.4(5) . .
C20A N4A Ni1 114.4(5) . .
C27A N5A C25A 116.5(8) . .
C26A N6A C32A 116.1(8) . .
C2A C1A C6A 120.0 . .
C2A C1A S1A 131.0(11) . .
C6A C1A S1A 107.4(10) . .
C1A C2A C3A 120.0 . .
C1A C2A H2AA 120.0 . .
C3A C2A H2AA 120.0 . .
C4A C3A C2A 120.0 . .
C4A C3A H3AA 120.0 . .
C2A C3A H3AA 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4AA 120.0 . .
C3A C4A H4AA 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5AA 120.0 . .
C6A C5A H5AA 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A C7A 127.2(12) . .
C1A C6A C7A 111.6(12) . .
C2C C1C C6C 120.0 . .
C2C C1C S1A 127(3) . .
C6C C1C S1A 110(3) . .
C1C C2C C3C 120.0 . .
C1C C2C H2CA 120.0 . .
C3C C2C H2CA 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C H3CA 120.0 . .
C2C C3C H3CA 120.0 . .
C5C C4C C3C 120.0 . .
C5C C4C H4CA 120.0 . .
C3C C4C H4CA 120.0 . .
C6C C5C C4C 120.0 . .
C6C C5C H5CA 120.0 . .
C4C C5C H5CA 120.0 . .
C5C C6C C1C 120.0 . .
C5C C6C C7A 131(3) . .
C1C C6C C7A 106(3) . .
O3A C7A N1A 124.4(9) . .
O3A C7A C6A 121.4(11) . .
N1A C7A C6A 114.0(11) . .
O3A C7A C6C 118(2) . .
N1A C7A C6C 118(2) . .
C9A C8A C13A 122.7(9) . .
C9A C8A S2A 129.7(7) . .
C13A C8A S2A 107.6(7) . .
C8A C9A C10A 116.5(8) . .
C8A C9A H9AA 121.7 . .
C10A C9A H9AA 121.7 . .
C11A C10A C9A 120.4(10) . .
C11A C10A H10A 119.8 . .
C9A C10A H10A 119.8 . .
C10A C11A C12A 122.6(10) . .
C10A C11A H11A 118.7 . .
C12A C11A H11A 118.7 . .
C13A C12A C11A 116.4(8) . .
C13A C12A H12A 121.8 . .
C11A C12A H12A 121.8 . .
C8A C13A C12A 121.3(8) . .
C8A C13A C14A 110.8(8) . .
C12A C13A C14A 127.9(7) . .
O6A C14A N2A 125.7(8) . .
O6A C14A C13A 120.6(7) . .
N2A C14A C13A 113.6(7) . .
N3A C15A C16A 122.2(8) . .
N3A C15A H15A 118.9 . .
C16A C15A H15A 118.9 . .
C17A C16A C15A 120.9(9) . .
C17A C16A H16A 119.6 . .
C15A C16A H16A 119.6 . .
C16A C17A C18A 118.6(8) . .
C16A C17A H17A 120.7 . .
C18A C17A H17A 120.7 . .
C19A C18A C17A 117.3(7) . .
C19A C18A C25A 120.3(8) . .
C17A C18A C25A 122.1(7) . .
N3A C19A C18A 122.7(8) . .
N3A C19A C20A 117.0(7) . .
C18A C19A C20A 120.2(7) . .
N4A C20A C21A 124.2(8) . .
N4A C20A C19A 115.0(7) . .
C21A C20A C19A 120.8(7) . .
C20A C21A C22A 116.9(7) . .
C20A C21A C26A 120.2(8) . .
C22A C21A C26A 122.6(7) . .
C23A C22A C21A 119.2(8) . .
C23A C22A H22A 120.4 . .
C21A C22A H22A 120.4 . .
C22A C23A C24A 119.3(8) . .
C22A C23A H23A 120.4 . .
C24A C23A H23A 120.4 . .
N4A C24A C23A 122.8(7) . .
N4A C24A H24A 118.6 . .
C23A C24A H24A 118.6 . .
N5A C25A C18A 119.5(8) . .
N5A C25A C26A 121.5(8) . .
C18A C25A C26A 119.0(7) . .
N6A C26A C25A 121.4(7) . .
N6A C26A C21A 119.4(8) . .
C25A C26A C21A 119.2(7) . .
N5A C27A C32A 122.8(7) . .
N5A C27A C28A 118.0(8) . .
C32A C27A C28A 119.1(8) . .
C29A C28A C27A 119.4(9) . .
C29A C28A H28A 120.3 . .
C27A C28A H28A 120.3 . .
C28A C29A C30A 120.9(8) . .
C28A C29A H29A 119.5 . .
C30A C29A H29A 119.5 . .
C31A C30A C29A 121.2(9) . .
C31A C30A H30A 119.4 . .
C29A C30A H30A 119.4 . .
C30A C31A C32A 119.1(9) . .
C30A C31A H31A 120.4 . .
C32A C31A H31A 120.4 . .
N6A C32A C27A 121.4(8) . .
N6A C32A C31A 118.3(8) . .
C27A C32A C31A 120.3(8) . .
N2B Ni2 O3W 89.9(3) . .
N2B Ni2 N6B 176.2(3) . .
O3W Ni2 N6B 92.5(3) . .
N2B Ni2 N7B 97.6(3) . .
O3W Ni2 N7B 88.1(3) . .
N6B Ni2 N7B 79.5(3) . .
N2B Ni2 N3B 78.6(3) . .
O3W Ni2 N3B 166.1(2) . .
N6B Ni2 N3B 98.6(3) . .
N7B Ni2 N3B 85.6(3) . .
N2B Ni2 N1B 89.7(3) . .
O3W Ni2 N1B 92.3(2) . .
N6B Ni2 N1B 93.2(3) . .
N7B Ni2 N1B 172.7(3) . .
N3B Ni2 N1B 95.5(3) . .
O2B S1B O1B 114.3(4) . .
O2B S1B N1B 110.3(4) . .
O1B S1B N1B 111.0(3) . .
O2B S1B C1B 111.5(4) . .
O1B S1B C1B 111.3(4) . .
N1B S1B C1B 97.2(4) . .
Ni2 O3W H3W1 106(2) . .
Ni2 O3W H3W2 105(2) . .
H3W1 O3W H3W2 104(3) . .
C7B N1B S1B 110.7(6) . .
C7B N1B Ni2 126.2(6) . .
S1B N1B Ni2 122.0(3) . .
C8B N2B C12B 117.7(7) . .
C8B N2B Ni2 127.5(6) . .
C12B N2B Ni2 114.7(5) . .
C17B N3B C13B 117.7(8) . .
C17B N3B Ni2 128.4(6) . .
C13B N3B Ni2 113.2(6) . .
C18B N4B C20B 116.4(8) . .
C25B N5B C19B 117.7(8) . .
C26B N6B C30B 118.1(8) . .
C26B N6B Ni2 127.7(6) . .
C30B N6B Ni2 113.9(5) . .
C35B N7B C31B 116.6(7) . .
C35B N7B Ni2 128.8(6) . .
C31B N7B Ni2 114.5(5) . .
C38B N8B C36B 116.5(7) . .
C37B N9B C43B 116.5(7) . .
C2B C1B C6B 122.1(8) . .
C2B C1B S1B 131.0(7) . .
C6B C1B S1B 106.8(6) . .
C1B C2B C3B 117.0(10) . .
C1B C2B H2BA 121.5 . .
C3B C2B H2BA 121.5 . .
C4B C3B C2B 122.0(10) . .
C4B C3B H3BA 119.0 . .
C2B C3B H3BA 119.0 . .
C3B C4B C5B 121.6(9) . .
C3B C4B H4BA 119.2 . .
C5B C4B H4BA 119.2 . .
C4B C5B C6B 116.6(9) . .
C4B C5B H5BA 121.7 . .
C6B C5B H5BA 121.7 . .
C1B C6B C5B 120.6(8) . .
C1B C6B C7B 112.1(7) . .
C5B C6B C7B 127.3(8) . .
O3B C7B N1B 123.3(8) . .
O3B C7B C6B 123.5(8) . .
N1B C7B C6B 113.2(7) . .
N2B C8B C9B 123.3(8) . .
N2B C8B H8BA 118.3 . .
C9B C8B H8BA 118.3 . .
C10B C9B C8B 119.9(8) . .
C10B C9B H9BA 120.1 . .
C8B C9B H9BA 120.1 . .
C9B C10B C11B 118.4(8) . .
C9B C10B H10B 120.8 . .
C11B C10B H10B 120.8 . .
C12B C11B C10B 117.0(8) . .
C12B C11B C18B 120.3(8) . .
C10B C11B C18B 122.6(8) . .
N2B C12B C11B 123.6(8) . .
N2B C12B C13B 115.7(7) . .
C11B C12B C13B 120.4(8) . .
N3B C13B C14B 123.4(8) . .
N3B C13B C12B 116.4(7) . .
C14B C13B C12B 120.2(7) . .
C13B C14B C15B 116.9(8) . .
C13B C14B C19B 120.3(8) . .
C15B C14B C19B 122.8(8) . .
C16B C15B C14B 120.6(8) . .
C16B C15B H15B 119.7 . .
C14B C15B H15B 119.7 . .
C15B C16B C17B 118.0(9) . .
C15B C16B H16B 121.0 . .
C17B C16B H16B 121.0 . .
N3B C17B C16B 123.5(9) . .
N3B C17B H17B 118.2 . .
C16B C17B H17B 118.2 . .
N4B C18B C19B 121.6(8) . .
N4B C18B C11B 118.7(8) . .
C19B C18B C11B 119.7(8) . .
N5B C19B C18B 121.5(8) . .
N5B C19B C14B 120.2(8) . .
C18B C19B C14B 118.3(7) . .
N4B C20B C25B 121.9(8) . .
N4B C20B C21B 118.9(9) . .
C25B C20B C21B 119.3(8) . .
C22B C21B C20B 118.3(10) . .
C22B C21B H21A 120.8 . .
C20B C21B H21A 120.8 . .
C21B C22B C23B 121.2(9) . .
C21B C22B H22B 119.4 . .
C23B C22B H22B 119.4 . .
C24B C23B C22B 121.8(9) . .
C24B C23B H23B 119.1 . .
C22B C23B H23B 119.1 . .
C23B C24B C25B 119.4(10) . .
C23B C24B H24B 120.3 . .
C25B C24B H24B 120.3 . .
N5B C25B C24B 119.1(9) . .
N5B C25B C20B 120.9(8) . .
C24B C25B C20B 120.0(9) . .
N6B C26B C27B 121.9(8) . .
N6B C26B H26A 119.1 . .
C27B C26B H26A 119.1 . .
C28B C27B C26B 121.0(8) . .
C28B C27B H27A 119.5 . .
C26B C27B H27A 119.5 . .
C27B C28B C29B 118.1(8) . .
C27B C28B H28B 120.9 . .
C29B C28B H28B 120.9 . .
C30B C29B C28B 117.3(8) . .
C30B C29B C36B 119.7(7) . .
C28B C29B C36B 123.0(8) . .
N6B C30B C29B 123.6(7) . .
N6B C30B C31B 116.8(8) . .
C29B C30B C31B 119.7(8) . .
N7B C31B C32B 125.1(7) . .
N7B C31B C30B 115.0(7) . .
C32B C31B C30B 119.9(8) . .
C31B C32B C33B 116.2(8) . .
C31B C32B C37B 121.0(7) . .
C33B C32B C37B 122.7(8) . .
C34B C33B C32B 120.2(8) . .
C34B C33B H33A 119.9 . .
C32B C33B H33A 119.9 . .
C33B C34B C35B 119.1(8) . .
C33B C34B H34A 120.5 . .
C35B C34B H34A 120.5 . .
N7B C35B C34B 122.7(8) . .
N7B C35B H35A 118.6 . .
C34B C35B H35A 118.6 . .
N8B C36B C37B 121.1(8) . .
N8B C36B C29B 118.0(7) . .
C37B C36B C29B 120.9(8) . .
N9B C37B C36B 122.6(8) . .
N9B C37B C32B 118.9(7) . .
C36B C37B C32B 118.5(8) . .
N8B C38B C39B 118.8(8) . .
N8B C38B C43B 122.0(8) . .
C39B C38B C43B 119.2(8) . .
C40B C39B C38B 120.8(8) . .
C40B C39B H39A 119.6 . .
C38B C39B H39A 119.6 . .
C39B C40B C41B 119.8(9) . .
C39B C40B H40A 120.1 . .
C41B C40B H40A 120.1 . .
C42B C41B C40B 120.3(9) . .
C42B C41B H41A 119.8 . .
C40B C41B H41A 119.8 . .
C41B C42B C43B 121.5(8) . .
C41B C42B H42A 119.3 . .
C43B C42B H42A 119.3 . .
N9B C43B C42B 120.6(7) . .
N9B C43B C38B 121.1(8) . .
C42B C43B C38B 118.3(8) . .
O2 S1 O1 115.3(4) . .
O2 S1 N1 111.5(4) . .
O1 S1 N1 110.6(4) . .
O2 S1 C1 110.7(4) . .
O1 S1 C1 110.8(4) . .
N1 S1 C1 96.4(4) . .
C7 N1 S1 110.6(7) . .
C6 C1 C2 123.8(9) . .
C6 C1 S1 108.5(7) . .
C2 C1 S1 127.7(7) . .
C1 C2 C3 116.3(9) . .
C4 C3 C2 120.2(10) . .
C3 C4 C5 122.1(9) . .
C6 C5 C4 116.0(9) . .
C1 C6 C5 121.6(9) . .
C1 C6 C7 110.9(8) . .
C5 C6 C7 127.5(8) . .
O3 C7 N1 122.6(9) . .
O3 C7 C6 123.8(9) . .
N1 C7 C6 113.6(8) . .
Cl2S C1S Cl1S 120.9(12) . .
Cl2S C1S H1SA 107.1 . .
Cl1S C1S H1SA 107.1 . .
Cl2S C1S H1SB 107.1 . .
Cl1S C1S H1SB 107.1 . .
H1SA C1S H1SB 106.8 . .
Cl4S C2S Cl3S 121.1(14) . .
Cl4S C2S H2SA 107.1 . .
Cl3S C2S H2SA 107.1 . .
Cl4S C2S H2SB 107.1 . .
Cl3S C2S H2SB 107.1 . .
H2SA C2S H2SB 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1W 2.027(6) .
Ni1 N4A 2.046(7) .
Ni1 O2W 2.056(6) .
Ni1 N3A 2.063(7) .
Ni1 N2A 2.141(7) .
Ni1 N1A 2.171(8) .
S1A O1A 1.437(6) .
S1A O2A 1.456(6) .
S1A N1A 1.641(8) .
S1A C1A 1.716(11) .
S1A C1C 1.80(3) .
S2A O4A 1.431(6) .
S2A O5A 1.445(6) .
S2A N2A 1.638(7) .
S2A C8A 1.768(9) .
O3A C7A 1.259(11) .
O6A C14A 1.258(9) .
O1W H1W1 0.807(19) .
O1W H1W2 0.813(19) .
O2W H2W1 0.83(2) .
O2W H2W2 0.83(2) .
N1A C7A 1.359(11) .
N2A C14A 1.346(10) .
N3A C15A 1.305(10) .
N3A C19A 1.356(10) .
N4A C24A 1.325(10) .
N4A C20A 1.351(10) .
N5A C27A 1.337(10) .
N5A C25A 1.339(10) .
N6A C26A 1.344(10) .
N6A C32A 1.366(10) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A H2AA 0.9500 .
C3A C4A 1.3900 .
C3A H3AA 0.9500 .
C4A C5A 1.3900 .
C4A H4AA 0.9500 .
C5A C6A 1.3900 .
C5A H5AA 0.9500 .
C6A C7A 1.455(15) .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C2C H2CA 0.9500 .
C3C C4C 1.3900 .
C3C H3CA 0.9500 .
C4C C5C 1.3900 .
C4C H4CA 0.9500 .
C5C C6C 1.3900 .
C5C H5CA 0.9500 .
C6C C7A 1.52(4) .
C8A C9A 1.367(12) .
C8A C13A 1.377(11) .
C9A C10A 1.415(13) .
C9A H9AA 0.9500 .
C10A C11A 1.367(13) .
C10A H10A 0.9500 .
C11A C12A 1.393(12) .
C11A H11A 0.9500 .
C12A C13A 1.381(11) .
C12A H12A 0.9500 .
C13A C14A 1.520(12) .
C15A C16A 1.399(12) .
C15A H15A 0.9500 .
C16A C17A 1.339(11) .
C16A H16A 0.9500 .
C17A C18A 1.409(11) .
C17A H17A 0.9500 .
C18A C19A 1.399(10) .
C18A C25A 1.450(11) .
C19A C20A 1.453(11) .
C20A C21A 1.385(11) .
C21A C22A 1.419(11) .
C21A C26A 1.457(11) .
C22A C23A 1.366(11) .
C22A H22A 0.9500 .
C23A C24A 1.405(11) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
C25A C26A 1.452(12) .
C27A C32A 1.416(12) .
C27A C28A 1.437(11) .
C28A C29A 1.378(12) .
C28A H28A 0.9500 .
C29A C30A 1.413(13) .
C29A H29A 0.9500 .
C30A C31A 1.377(12) .
C30A H30A 0.9500 .
C31A C32A 1.426(12) .
C31A H31A 0.9500 .
Ni2 N2B 2.061(7) .
Ni2 O3W 2.075(6) .
Ni2 N6B 2.076(7) .
Ni2 N7B 2.094(7) .
Ni2 N3B 2.094(7) .
Ni2 N1B 2.132(6) .
S1B O2B 1.435(6) .
S1B O1B 1.435(6) .
S1B N1B 1.634(7) .
S1B C1B 1.762(9) .
O3B C7B 1.242(10) .
O3W H3W1 0.82(2) .
O3W H3W2 0.83(2) .
N1B C7B 1.374(10) .
N2B C8B 1.318(10) .
N2B C12B 1.355(10) .
N3B C17B 1.345(11) .
N3B C13B 1.347(10) .
N4B C18B 1.337(11) .
N4B C20B 1.356(11) .
N5B C25B 1.329(11) .
N5B C19B 1.342(10) .
N6B C26B 1.316(10) .
N6B C30B 1.350(10) .
N7B C35B 1.335(10) .
N7B C31B 1.348(11) .
N8B C38B 1.336(10) .
N8B C36B 1.347(11) .
N9B C37B 1.322(10) .
N9B C43B 1.349(11) .
C1B C2B 1.355(12) .
C1B C6B 1.390(12) .
C2B C3B 1.389(13) .
C2B H2BA 0.9500 .
C3B C4B 1.371(13) .
C3B H3BA 0.9500 .
C4B C5B 1.374(12) .
C4B H4BA 0.9500 .
C5B C6B 1.409(11) .
C5B H5BA 0.9500 .
C6B C7B 1.485(12) .
C8B C9B 1.370(12) .
C8B H8BA 0.9500 .
C9B C10B 1.359(11) .
C9B H9BA 0.9500 .
C10B C11B 1.436(11) .
C10B H10B 0.9500 .
C11B C12B 1.367(12) .
C11B C18B 1.456(11) .
C12B C13B 1.443(11) .
C13B C14B 1.393(11) .
C14B C15B 1.411(12) .
C14B C19B 1.456(12) .
C15B C16B 1.369(12) .
C15B H15B 0.9500 .
C16B C17B 1.388(12) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C18B C19B 1.426(11) .
C20B C25B 1.430(13) .
C20B C21B 1.438(13) .
C21B C22B 1.352(12) .
C21B H21A 0.9500 .
C22B C23B 1.430(14) .
C22B H22B 0.9500 .
C23B C24B 1.338(14) .
C23B H23B 0.9500 .
C24B C25B 1.403(12) .
C24B H24B 0.9500 .
C26B C27B 1.403(12) .
C26B H26A 0.9500 .
C27B C28B 1.349(11) .
C27B H27A 0.9500 .
C28B C29B 1.418(11) .
C28B H28B 0.9500 .
C29B C30B 1.393(12) .
C29B C36B 1.447(12) .
C30B C31B 1.489(10) .
C31B C32B 1.383(11) .
C32B C33B 1.396(11) .
C32B C37B 1.449(12) .
C33B C34B 1.365(12) .
C33B H33A 0.9500 .
C34B C35B 1.392(11) .
C34B H34A 0.9500 .
C35B H35A 0.9500 .
C36B C37B 1.433(11) .
C38B C39B 1.424(12) .
C38B C43B 1.434(11) .
C39B C40B 1.360(12) .
C39B H39A 0.9500 .
C40B C41B 1.440(12) .
C40B H40A 0.9500 .
C41B C42B 1.352(12) .
C41B H41A 0.9500 .
C42B C43B 1.419(12) .
C42B H42A 0.9500 .
S1 O2 1.424(6) .
S1 O1 1.442(6) .
S1 N1 1.625(7) .
S1 C1 1.767(9) .
O3 C7 1.235(10) .
N1 C7 1.363(11) .
C1 C6 1.348(11) .
C1 C2 1.387(13) .
C2 C3 1.421(12) .
C3 C4 1.393(13) .
C4 C5 1.411(14) .
C5 C6 1.406(12) .
C6 C7 1.506(13) .
C1S Cl2S 1.615(18) .
C1S Cl1S 1.654(18) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl4S 1.62(2) .
C2S Cl3S 1.66(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
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
O1W H1W1 O3B 0.807(19) 1.93(2) 2.706(8) 161(5) 2_566
O1W H1W2 O3A 0.813(19) 1.88(3) 2.631(9) 152(4) .
O2W H2W1 O3 0.83(2) 1.91(2) 2.736(8) 175(8) .
O2W H2W2 O6A 0.83(2) 1.84(3) 2.629(9) 159(5) .
C15A H15A O1W 0.95 2.48 3.001(10) 114.4 .
C16A H16A O1B 0.95 2.21 3.136(11) 163.6 1_655
C23A H23A O6A 0.95 2.61 3.255(10) 125.7 2_566
C23A H23A O2B 0.95 2.35 2.974(10) 122.7 .
C24A H24A O2W 0.95 2.64 3.169(10) 115.5 .
O3W H3W1 O3B 0.82(2) 1.88(3) 2.639(8) 154(5) .
O3W H3W2 N1 0.83(2) 2.017(19) 2.785(10) 154(3) 2_566
C8B H8BA O3W 0.95 2.56 3.078(11) 114.7 .
C24B H24B O2A 0.95 2.45 3.099(11) 125.1 2_455
C26B H26A O6A 0.95 2.65 3.442(10) 141.3 2_566
C26B H26A N1B 0.95 2.64 3.192(11) 117.7 .
C35B H35A O2 0.95 2.37 3.257(11) 154.5 1_445
C42B H42A O5A 0.95 2.40 3.302(10) 159.3 2_556
C1S H1SA O2A 0.99 2.31 3.297(19) 173.2 .
C1S H1SB O2B 0.99 2.55 3.47(2) 155.3 .
C2S H2SB O1 0.99 2.35 3.20(2) 143.7 .
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
O1A S1A N1A C7A -116.5(6) . . . .
O2A S1A N1A C7A 114.9(6) . . . .
C1A S1A N1A C7A 2.0(9) . . . .
C1C S1A N1A C7A -4(2) . . . .
O1A S1A N1A Ni1 49.1(5) . . . .
O2A S1A N1A Ni1 -79.5(5) . . . .
C1A S1A N1A Ni1 167.6(8) . . . .
C1C S1A N1A Ni1 161.5(19) . . . .
O4A S2A N2A C14A -114.1(6) . . . .
O5A S2A N2A C14A 116.1(6) . . . .
C8A S2A N2A C14A -0.1(7) . . . .
O4A S2A N2A Ni1 72.0(5) . . . .
O5A S2A N2A Ni1 -57.9(5) . . . .
C8A S2A N2A Ni1 -174.0(4) . . . .
O1A S1A C1A C2A -49.5(16) . . . .
O2A S1A C1A C2A 78.8(14) . . . .
N1A S1A C1A C2A -167.2(13) . . . .
O1A S1A C1A C6A 115.8(7) . . . .
O2A S1A C1A C6A -115.9(6) . . . .
N1A S1A C1A C6A -1.9(7) . . . .
C6A C1A C2A C3A 0.0 . . . .
S1A C1A C2A C3A 163.8(18) . . . .
C1A C2A C3A C4A 0.0 . . . .
C2A C3A C4A C5A 0.0 . . . .
C3A C4A C5A C6A 0.0 . . . .
C4A C5A C6A C1A 0.0 . . . .
C4A C5A C6A C7A -166.6(19) . . . .
C2A C1A C6A C5A 0.0 . . . .
S1A C1A C6A C5A -167.2(14) . . . .
C2A C1A C6A C7A 168.5(16) . . . .
S1A C1A C6A C7A 1.3(9) . . . .
O1A S1A C1C C2C -81(3) . . . .
O2A S1A C1C C2C 48(4) . . . .
N1A S1A C1C C2C 163(3) . . . .
O1A S1A C1C C6C 116.9(17) . . . .
O2A S1A C1C C6C -113.6(18) . . . .
N1A S1A C1C C6C 1.4(19) . . . .
C6C C1C C2C C3C 0.0 . . . .
S1A C1C C2C C3C -160(4) . . . .
C1C C2C C3C C4C 0.0 . . . .
C2C C3C C4C C5C 0.0 . . . .
C3C C4C C5C C6C 0.0 . . . .
C4C C5C C6C C1C 0.0 . . . .
C4C C5C C6C C7A 157(5) . . . .
C2C C1C C6C C5C 0.0 . . . .
S1A C1C C6C C5C 163(4) . . . .
C2C C1C C6C C7A -162(4) . . . .
S1A C1C C6C C7A 1(2) . . . .
S1A N1A C7A O3A -176.5(8) . . . .
Ni1 N1A C7A O3A 18.3(13) . . . .
S1A N1A C7A C6A -1.5(12) . . . .
Ni1 N1A C7A C6A -166.6(10) . . . .
S1A N1A C7A C6C 6(3) . . . .
Ni1 N1A C7A C6C -159(3) . . . .
C5A C6A C7A O3A -17(2) . . . .
C1A C6A C7A O3A 175.3(9) . . . .
C5A C6A C7A N1A 167.6(12) . . . .
C1A C6A C7A N1A 0.1(13) . . . .
C5C C6C C7A O3A 18(5) . . . .
C1C C6C C7A O3A 177.5(15) . . . .
C5C C6C C7A N1A -164(3) . . . .
C1C C6C C7A N1A -5(3) . . . .
O4A S2A C8A C9A -64.5(10) . . . .
O5A S2A C8A C9A 64.5(10) . . . .
N2A S2A C8A C9A 179.9(9) . . . .
O4A S2A C8A C13A 116.4(6) . . . .
O5A S2A C8A C13A -114.7(6) . . . .
N2A S2A C8A C13A 0.8(7) . . . .
C13A C8A C9A C10A -1.6(15) . . . .
S2A C8A C9A C10A 179.4(8) . . . .
C8A C9A C10A C11A 2.9(16) . . . .
C9A C10A C11A C12A -3.1(18) . . . .
C10A C11A C12A C13A 1.7(17) . . . .
C9A C8A C13A C12A 0.3(14) . . . .
S2A C8A C13A C12A 179.5(7) . . . .
C9A C8A C13A C14A 179.6(8) . . . .
S2A C8A C13A C14A -1.2(9) . . . .
C11A C12A C13A C8A -0.2(14) . . . .
C11A C12A C13A C14A -179.5(9) . . . .
S2A N2A C14A O6A 177.9(7) . . . .
Ni1 N2A C14A O6A -8.9(13) . . . .
S2A N2A C14A C13A -0.6(9) . . . .
Ni1 N2A C14A C13A 172.7(5) . . . .
C8A C13A C14A O6A -177.4(8) . . . .
C12A C13A C14A O6A 1.9(14) . . . .
C8A C13A C14A N2A 1.2(11) . . . .
C12A C13A C14A N2A -179.5(9) . . . .
C19A N3A C15A C16A 0.6(13) . . . .
Ni1 N3A C15A C16A -170.7(7) . . . .
N3A C15A C16A C17A 0.3(15) . . . .
C15A C16A C17A C18A -1.7(14) . . . .
C16A C17A C18A C19A 2.2(12) . . . .
C16A C17A C18A C25A 175.6(8) . . . .
C15A N3A C19A C18A 0.0(12) . . . .
Ni1 N3A C19A C18A 172.6(6) . . . .
C15A N3A C19A C20A -179.6(8) . . . .
Ni1 N3A C19A C20A -6.9(9) . . . .
C17A C18A C19A N3A -1.3(12) . . . .
C25A C18A C19A N3A -174.9(8) . . . .
C17A C18A C19A C20A 178.2(8) . . . .
C25A C18A C19A C20A 4.6(12) . . . .
C24A N4A C20A C21A -1.2(13) . . . .
Ni1 N4A C20A C21A -172.8(7) . . . .
C24A N4A C20A C19A 179.2(7) . . . .
Ni1 N4A C20A C19A 7.5(9) . . . .
N3A C19A C20A N4A -0.3(11) . . . .
C18A C19A C20A N4A -179.9(7) . . . .
N3A C19A C20A C21A -180.0(8) . . . .
C18A C19A C20A C21A 0.5(12) . . . .
N4A C20A C21A C22A 1.3(13) . . . .
C19A C20A C21A C22A -179.1(8) . . . .
N4A C20A C21A C26A 175.7(8) . . . .
C19A C20A C21A C26A -4.6(13) . . . .
C20A C21A C22A C23A -1.6(13) . . . .
C26A C21A C22A C23A -175.9(8) . . . .
C21A C22A C23A C24A 1.9(13) . . . .
C20A N4A C24A C23A 1.5(12) . . . .
Ni1 N4A C24A C23A 171.9(6) . . . .
C22A C23A C24A N4A -1.9(13) . . . .
C27A N5A C25A C18A -177.1(8) . . . .
C27A N5A C25A C26A 2.9(12) . . . .
C19A C18A C25A N5A 174.5(8) . . . .
C17A C18A C25A N5A 1.3(13) . . . .
C19A C18A C25A C26A -5.5(12) . . . .
C17A C18A C25A C26A -178.7(8) . . . .
C32A N6A C26A C25A -3.4(12) . . . .
C32A N6A C26A C21A 175.0(8) . . . .
N5A C25A C26A N6A -0.1(13) . . . .
C18A C25A C26A N6A 179.8(8) . . . .
N5A C25A C26A C21A -178.6(8) . . . .
C18A C25A C26A C21A 1.4(12) . . . .
C20A C21A C26A N6A -174.9(8) . . . .
C22A C21A C26A N6A -0.7(13) . . . .
C20A C21A C26A C25A 3.7(12) . . . .
C22A C21A C26A C25A 177.8(8) . . . .
C25A N5A C27A C32A -2.1(12) . . . .
C25A N5A C27A C28A 175.2(8) . . . .
N5A C27A C28A C29A -177.6(8) . . . .
C32A C27A C28A C29A -0.1(13) . . . .
C27A C28A C29A C30A -1.3(14) . . . .
C28A C29A C30A C31A 1.7(15) . . . .
C29A C30A C31A C32A -0.6(15) . . . .
C26A N6A C32A C27A 4.2(12) . . . .
C26A N6A C32A C31A -175.8(8) . . . .
N5A C27A C32A N6A -1.5(14) . . . .
C28A C27A C32A N6A -178.9(8) . . . .
N5A C27A C32A C31A 178.5(8) . . . .
C28A C27A C32A C31A 1.2(13) . . . .
C30A C31A C32A N6A 179.2(8) . . . .
C30A C31A C32A C27A -0.8(14) . . . .
O2B S1B N1B C7B 115.9(6) . . . .
O1B S1B N1B C7B -116.4(6) . . . .
C1B S1B N1B C7B -0.3(6) . . . .
O2B S1B N1B Ni2 -75.6(5) . . . .
O1B S1B N1B Ni2 52.0(5) . . . .
C1B S1B N1B Ni2 168.2(4) . . . .
O2B S1B C1B C2B 67.5(10) . . . .
O1B S1B C1B C2B -61.4(10) . . . .
N1B S1B C1B C2B -177.3(9) . . . .
O2B S1B C1B C6B -114.6(6) . . . .
O1B S1B C1B C6B 116.5(6) . . . .
N1B S1B C1B C6B 0.6(7) . . . .
C6B C1B C2B C3B 0.4(14) . . . .
S1B C1B C2B C3B 177.9(7) . . . .
C1B C2B C3B C4B 0.9(15) . . . .
C2B C3B C4B C5B -1.1(15) . . . .
C3B C4B C5B C6B 0.1(13) . . . .
C2B C1B C6B C5B -1.4(13) . . . .
S1B C1B C6B C5B -179.5(7) . . . .
C2B C1B C6B C7B 177.4(8) . . . .
S1B C1B C6B C7B -0.7(9) . . . .
C4B C5B C6B C1B 1.2(12) . . . .
C4B C5B C6B C7B -177.4(8) . . . .
S1B N1B C7B O3B -179.9(7) . . . .
Ni2 N1B C7B O3B 12.2(12) . . . .
S1B N1B C7B C6B -0.1(9) . . . .
Ni2 N1B C7B C6B -168.0(5) . . . .
C1B C6B C7B O3B -179.6(8) . . . .
C5B C6B C7B O3B -1.0(14) . . . .
C1B C6B C7B N1B 0.6(10) . . . .
C5B C6B C7B N1B 179.3(8) . . . .
C12B N2B C8B C9B 1.7(12) . . . .
Ni2 N2B C8B C9B 178.7(6) . . . .
N2B C8B C9B C10B 0.5(14) . . . .
C8B C9B C10B C11B -2.6(12) . . . .
C9B C10B C11B C12B 2.6(12) . . . .
C9B C10B C11B C18B 178.6(8) . . . .
C8B N2B C12B C11B -1.7(12) . . . .
Ni2 N2B C12B C11B -179.0(7) . . . .
C8B N2B C12B C13B 172.7(7) . . . .
Ni2 N2B C12B C13B -4.6(9) . . . .
C10B C11B C12B N2B -0.5(13) . . . .
C18B C11B C12B N2B -176.5(7) . . . .
C10B C11B C12B C13B -174.6(7) . . . .
C18B C11B C12B C13B 9.3(12) . . . .
C17B N3B C13B C14B 0.5(12) . . . .
Ni2 N3B C13B C14B -171.1(6) . . . .
C17B N3B C13B C12B -177.3(7) . . . .
Ni2 N3B C13B C12B 11.2(9) . . . .
N2B C12B C13B N3B -4.5(11) . . . .
C11B C12B C13B N3B 170.1(8) . . . .
N2B C12B C13B C14B 177.6(7) . . . .
C11B C12B C13B C14B -7.8(12) . . . .
N3B C13B C14B C15B 1.2(12) . . . .
C12B C13B C14B C15B 178.9(8) . . . .
N3B C13B C14B C19B -177.4(8) . . . .
C12B C13B C14B C19B 0.3(12) . . . .
C13B C14B C15B C16B -1.9(13) . . . .
C19B C14B C15B C16B 176.7(8) . . . .
C14B C15B C16B C17B 0.9(13) . . . .
C13B N3B C17B C16B -1.6(13) . . . .
Ni2 N3B C17B C16B 168.5(7) . . . .
C15B C16B C17B N3B 0.8(14) . . . .
C20B N4B C18B C19B 3.8(12) . . . .
C20B N4B C18B C11B -175.4(7) . . . .
C12B C11B C18B N4B 175.7(8) . . . .
C10B C11B C18B N4B -0.1(13) . . . .
C12B C11B C18B C19B -3.5(13) . . . .
C10B C11B C18B C19B -179.3(8) . . . .
C25B N5B C19B C18B 1.5(12) . . . .
C25B N5B C19B C14B -179.0(8) . . . .
N4B C18B C19B N5B -3.5(13) . . . .
C11B C18B C19B N5B 175.7(8) . . . .
N4B C18B C19B C14B 177.0(8) . . . .
C11B C18B C19B C14B -3.8(12) . . . .
C13B C14B C19B N5B -174.1(8) . . . .
C15B C14B C19B N5B 7.3(13) . . . .
C13B C14B C19B C18B 5.4(13) . . . .
C15B C14B C19B C18B -173.2(8) . . . .
C18B N4B C20B C25B -2.4(12) . . . .
C18B N4B C20B C21B 177.2(8) . . . .
N4B C20B C21B C22B -177.5(8) . . . .
C25B C20B C21B C22B 2.1(13) . . . .
C20B C21B C22B C23B -1.6(14) . . . .
C21B C22B C23B C24B -0.3(15) . . . .
C22B C23B C24B C25B 1.7(15) . . . .
C19B N5B C25B C24B -178.3(8) . . . .
C19B N5B C25B C20B -0.1(12) . . . .
C23B C24B C25B N5B 177.1(9) . . . .
C23B C24B C25B C20B -1.1(13) . . . .
N4B C20B C25B N5B 0.6(13) . . . .
C21B C20B C25B N5B -179.0(8) . . . .
N4B C20B C25B C24B 178.8(8) . . . .
C21B C20B C25B C24B -0.8(13) . . . .
C30B N6B C26B C27B 0.5(12) . . . .
Ni2 N6B C26B C27B 175.2(6) . . . .
N6B C26B C27B C28B 0.5(13) . . . .
C26B C27B C28B C29B -1.7(12) . . . .
C27B C28B C29B C30B 2.0(12) . . . .
C27B C28B C29B C36B -177.5(8) . . . .
C26B N6B C30B C29B -0.1(12) . . . .
Ni2 N6B C30B C29B -175.6(6) . . . .
C26B N6B C30B C31B -179.6(7) . . . .
Ni2 N6B C30B C31B 4.9(9) . . . .
C28B C29B C30B N6B -1.2(12) . . . .
C36B C29B C30B N6B 178.4(7) . . . .
C28B C29B C30B C31B 178.4(7) . . . .
C36B C29B C30B C31B -2.0(12) . . . .
C35B N7B C31B C32B -1.2(13) . . . .
Ni2 N7B C31B C32B -179.8(6) . . . .
C35B N7B C31B C30B 178.0(7) . . . .
Ni2 N7B C31B C30B -0.7(9) . . . .
N6B C30B C31B N7B -2.9(11) . . . .
C29B C30B C31B N7B 177.6(7) . . . .
N6B C30B C31B C32B 176.4(7) . . . .
C29B C30B C31B C32B -3.2(12) . . . .
N7B C31B C32B C33B 3.0(13) . . . .
C30B C31B C32B C33B -176.2(7) . . . .
N7B C31B C32B C37B -174.2(8) . . . .
C30B C31B C32B C37B 6.7(12) . . . .
C31B C32B C33B C34B -1.8(13) . . . .
C37B C32B C33B C34B 175.3(8) . . . .
C32B C33B C34B C35B -0.8(13) . . . .
C31B N7B C35B C34B -1.8(13) . . . .
Ni2 N7B C35B C34B 176.6(6) . . . .
C33B C34B C35B N7B 2.8(13) . . . .
C38B N8B C36B C37B -0.8(12) . . . .
C38B N8B C36B C29B 178.7(7) . . . .
C30B C29B C36B N8B -175.6(8) . . . .
C28B C29B C36B N8B 4.0(12) . . . .
C30B C29B C36B C37B 3.9(12) . . . .
C28B C29B C36B C37B -176.6(8) . . . .
C43B N9B C37B C36B 3.8(12) . . . .
C43B N9B C37B C32B -176.3(7) . . . .
N8B C36B C37B N9B -1.2(13) . . . .
C29B C36B C37B N9B 179.4(7) . . . .
N8B C36B C37B C32B 178.9(7) . . . .
C29B C36B C37B C32B -0.5(12) . . . .
C31B C32B C37B N9B 175.2(8) . . . .
C33B C32B C37B N9B -1.7(13) . . . .
C31B C32B C37B C36B -4.8(12) . . . .
C33B C32B C37B C36B 178.2(8) . . . .
C36B N8B C38B C39B -178.3(8) . . . .
C36B N8B C38B C43B -0.1(12) . . . .
N8B C38B C39B C40B 177.8(8) . . . .
C43B C38B C39B C40B -0.5(13) . . . .
C38B C39B C40B C41B 0.0(13) . . . .
C39B C40B C41B C42B 1.5(13) . . . .
C40B C41B C42B C43B -2.6(13) . . . .
C37B N9B C43B C42B 177.1(7) . . . .
C37B N9B C43B C38B -4.6(12) . . . .
C41B C42B C43B N9B -179.5(8) . . . .
C41B C42B C43B C38B 2.1(12) . . . .
N8B C38B C43B N9B 2.9(13) . . . .
C39B C38B C43B N9B -178.9(8) . . . .
N8B C38B C43B C42B -178.7(8) . . . .
C39B C38B C43B C42B -0.6(12) . . . .
O2 S1 N1 C7 117.5(6) . . . .
O1 S1 N1 C7 -112.9(6) . . . .
C1 S1 N1 C7 2.3(7) . . . .
O2 S1 C1 C6 -118.5(6) . . . .
O1 S1 C1 C6 112.3(6) . . . .
N1 S1 C1 C6 -2.6(7) . . . .
O2 S1 C1 C2 63.0(9) . . . .
O1 S1 C1 C2 -66.1(9) . . . .
N1 S1 C1 C2 178.9(8) . . . .
C6 C1 C2 C3 0.9(13) . . . .
S1 C1 C2 C3 179.2(7) . . . .
C1 C2 C3 C4 -1.2(13) . . . .
C2 C3 C4 C5 2.4(14) . . . .
C3 C4 C5 C6 -3.2(14) . . . .
C2 C1 C6 C5 -1.8(13) . . . .
S1 C1 C6 C5 179.6(7) . . . .
C2 C1 C6 C7 -179.4(8) . . . .
S1 C1 C6 C7 2.1(9) . . . .
C4 C5 C6 C1 2.8(13) . . . .
C4 C5 C6 C7 179.9(8) . . . .
S1 N1 C7 O3 -179.8(7) . . . .
S1 N1 C7 C6 -1.4(9) . . . .
C1 C6 C7 O3 177.8(8) . . . .
C5 C6 C7 O3 0.5(14) . . . .
C1 C6 C7 N1 -0.6(11) . . . .
C5 C6 C7 N1 -177.9(8) . . . .
