#------------------------------------------------------------------------------
#$Date: 2021-10-21 10:56:18 +0300 (Thu, 21 Oct 2021) $
#$Revision: 270054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565027.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_1565027
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
;
2(C43 H26 N9 Ni O4 S), 2(Cl O4), C H Cl3
;
_chemical_formula_sum            'C87 H53 Cl5 N18 Ni2 O16 S2'
_chemical_formula_weight         1965.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 114.0330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0770(10)
_cell_length_b                   20.8561(9)
_cell_length_c                   20.2911(10)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.70
_cell_volume                     8532.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50713
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.810
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.442
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     3099
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0650
_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)+(0.1091P)²+28.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2020
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5299
_reflns_number_total             7702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-506-119532.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565027
_shelx_shelxl_version_number     2018/3
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Ni Ni 0.26536(3) 0.58118(3) 0.29667(3) 0.0362(2) Uani 1 1 d . . . . .
S1 S 0.34725(6) 0.45208(7) 0.37966(7) 0.0452(3) Uani 1 1 d . . . . .
O1W O 0.32727(18) 0.6606(2) 0.3253(2) 0.0496(9) Uani 1 1 d D . . . .
H1W1 H 0.327(2) 0.6997(10) 0.331(3) 0.055(19) Uiso 1 1 d D . . . .
H1W2 H 0.3663(12) 0.651(2) 0.338(3) 0.046(16) Uiso 1 1 d D . . . .
O1 O 0.43207(17) 0.59253(19) 0.3461(2) 0.0540(10) Uani 1 1 d . . . . .
O2 O 0.31386(19) 0.40862(19) 0.3212(2) 0.0608(11) Uani 1 1 d . . . . .
O3 O 0.32207(18) 0.45486(17) 0.43471(19) 0.0489(9) Uani 1 1 d . . . . .
N1 N 0.35152(19) 0.5239(2) 0.3499(2) 0.0396(9) Uani 1 1 d . . . . .
C1 C 0.4332(3) 0.4371(3) 0.4169(3) 0.0456(12) Uani 1 1 d . . . . .
C2 C 0.4679(3) 0.3843(3) 0.4549(3) 0.0539(14) Uani 1 1 d . . . . .
H2A H 0.446324 0.348832 0.465450 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5363(3) 0.3864(3) 0.4766(3) 0.0574(14) Uani 1 1 d . . . . .
H3A H 0.562241 0.350870 0.502031 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5676(3) 0.4380(3) 0.4627(3) 0.0547(14) Uani 1 1 d . . . . .
H4A H 0.614398 0.437443 0.478397 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5321(3) 0.4907(3) 0.4262(3) 0.0531(13) Uani 1 1 d . . . . .
H5A H 0.553741 0.526847 0.417178 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4636(2) 0.4892(3) 0.4029(3) 0.0448(12) Uani 1 1 d . . . . .
C7 C 0.4145(2) 0.5406(3) 0.3632(3) 0.0443(11) Uani 1 1 d . . . . .
N2 N 0.2449(7) 0.5895(6) 0.3883(6) 0.0368(14) Uani 0.741(14) 1 d D U P A 1
N3 N 0.1970(7) 0.5078(6) 0.2787(6) 0.0393(15) Uani 0.741(14) 1 d D U P A 1
N4 N 0.1189(3) 0.4904(4) 0.5054(4) 0.0417(14) Uani 0.741(14) 1 d D U P A 1
N5 N 0.0645(4) 0.4048(4) 0.3869(4) 0.0445(14) Uani 0.741(14) 1 d D U P A 1
C8 C 0.2707(5) 0.6306(5) 0.4429(5) 0.0390(17) Uani 0.741(14) 1 d D U P A 1
H8A H 0.300813 0.662119 0.440502 0.047 Uiso 0.741(14) 1 calc R U P A 1
C9 C 0.2559(4) 0.6299(5) 0.5027(5) 0.0438(17) Uani 0.741(14) 1 d D U P A 1
H9A H 0.275846 0.659918 0.540612 0.053 Uiso 0.741(14) 1 calc R U P A 1
C10 C 0.2121(4) 0.5852(5) 0.5068(4) 0.0416(16) Uani 0.741(14) 1 d D U P A 1
H10A H 0.201030 0.584096 0.547419 0.050 Uiso 0.741(14) 1 calc R U P A 1
C11 C 0.1839(4) 0.5415(4) 0.4507(4) 0.0382(14) Uani 0.741(14) 1 d D U P A 1
C12 C 0.2022(6) 0.5452(5) 0.3926(5) 0.0359(13) Uani 0.741(14) 1 d D U P A 1
C13 C 0.1754(6) 0.5003(5) 0.3321(5) 0.0364(13) Uani 0.741(14) 1 d D U P A 1
C14 C 0.1300(5) 0.4539(5) 0.3304(4) 0.0396(14) Uani 0.741(14) 1 d D U P A 1
C15 C 0.1064(5) 0.4132(5) 0.2702(5) 0.0476(16) Uani 0.741(14) 1 d D U P A 1
H15A H 0.074873 0.380874 0.266595 0.057 Uiso 0.741(14) 1 calc R U P A 1
C16 C 0.1282(6) 0.4196(6) 0.2173(5) 0.0511(16) Uani 0.741(14) 1 d D U P A 1
H16A H 0.113421 0.391049 0.177378 0.061 Uiso 0.741(14) 1 calc R U P A 1
C17 C 0.1725(5) 0.4684(5) 0.2218(5) 0.0461(18) Uani 0.741(14) 1 d D U P A 1
H17A H 0.185821 0.474105 0.183141 0.055 Uiso 0.741(14) 1 calc R U P A 1
C18 C 0.1360(4) 0.4925(4) 0.4497(4) 0.0381(14) Uani 0.741(14) 1 d D U P A 1
C19 C 0.1089(4) 0.4498(4) 0.3899(4) 0.0389(14) Uani 0.741(14) 1 d D U P A 1
C20 C 0.0732(3) 0.4449(3) 0.5025(4) 0.0437(16) Uani 0.741(14) 1 d DG U P A 1
C21 C 0.0529(3) 0.4418(3) 0.5588(4) 0.0507(18) Uani 0.741(14) 1 d DG U P A 1
H21A H 0.070803 0.470663 0.598259 0.061 Uiso 0.741(14) 1 calc R U P A 1
C22 C 0.0063(3) 0.3964(4) 0.5574(4) 0.056(2) Uani 0.741(14) 1 d DG U P A 1
H22A H -0.007675 0.394247 0.595863 0.067 Uiso 0.741(14) 1 calc R U P A 1
C23 C -0.0200(3) 0.3542(4) 0.4996(4) 0.055(2) Uani 0.741(14) 1 d DG U P A 1
H23A H -0.051847 0.323135 0.498637 0.066 Uiso 0.741(14) 1 calc R U P A 1
C24 C 0.0004(3) 0.3573(3) 0.4433(4) 0.0540(18) Uani 0.741(14) 1 d DG U P A 1
H24A H -0.017542 0.328440 0.403806 0.065 Uiso 0.741(14) 1 calc R U P A 1
C25 C 0.0470(3) 0.4027(3) 0.4447(4) 0.0451(16) Uani 0.741(14) 1 d DG U P A 1
N2A N 0.238(2) 0.5853(18) 0.3824(17) 0.038(2) Uani 0.259(14) 1 d D U P A 2
N3A N 0.201(2) 0.5029(18) 0.2732(16) 0.039(2) Uani 0.259(14) 1 d D U P A 2
N4A N 0.1079(10) 0.4759(9) 0.4872(9) 0.042(2) Uani 0.259(14) 1 d D U P A 2
N5A N 0.0599(10) 0.3932(9) 0.3654(9) 0.043(2) Uani 0.259(14) 1 d D U P A 2
C8A C 0.2580(16) 0.6275(13) 0.4364(14) 0.040(3) Uani 0.259(14) 1 d D U P A 2
H8AA H 0.286216 0.661546 0.435468 0.047 Uiso 0.259(14) 1 calc R U P A 2
C9A C 0.2394(14) 0.6242(11) 0.4935(12) 0.042(3) Uani 0.259(14) 1 d D U P A 2
H9AA H 0.255216 0.655047 0.531219 0.050 Uiso 0.259(14) 1 calc R U P A 2
C10A C 0.1979(14) 0.5761(11) 0.4952(11) 0.041(3) Uani 0.259(14) 1 d D U P A 2
H10B H 0.186096 0.571914 0.535064 0.049 Uiso 0.259(14) 1 calc R U P A 2
C11A C 0.1732(13) 0.5334(11) 0.4376(11) 0.038(2) Uani 0.259(14) 1 d D U P A 2
C12A C 0.1959(16) 0.5391(14) 0.3830(13) 0.036(2) Uani 0.259(14) 1 d D U P A 2
C13A C 0.1730(17) 0.4953(15) 0.3212(13) 0.037(2) Uani 0.259(14) 1 d D U P A 2
C14A C 0.1258(13) 0.4491(13) 0.3140(11) 0.040(2) Uani 0.259(14) 1 d D U P A 2
C15A C 0.1040(14) 0.4114(14) 0.2512(12) 0.045(3) Uani 0.259(14) 1 d D U P A 2
H15B H 0.070864 0.379692 0.243371 0.054 Uiso 0.259(14) 1 calc R U P A 2
C16A C 0.1299(16) 0.4201(17) 0.2020(13) 0.048(3) Uani 0.259(14) 1 d D U P A 2
H16B H 0.112461 0.397420 0.157517 0.057 Uiso 0.259(14) 1 calc R U P A 2
C17A C 0.1822(15) 0.4626(15) 0.2170(13) 0.044(3) Uani 0.259(14) 1 d D U P A 2
H17B H 0.205447 0.463123 0.186528 0.053 Uiso 0.259(14) 1 calc R U P A 2
C18A C 0.1262(12) 0.4822(10) 0.4327(10) 0.039(2) Uani 0.259(14) 1 d D U P A 2
C19A C 0.1026(12) 0.4407(11) 0.3714(10) 0.039(2) Uani 0.259(14) 1 d D U P A 2
C20A C 0.0629(8) 0.4285(8) 0.4805(8) 0.047(2) Uani 0.259(14) 1 d DG U P A 2
C21A C 0.0409(9) 0.4210(9) 0.5353(9) 0.050(2) Uani 0.259(14) 1 d DG U P A 2
H21B H 0.055973 0.449457 0.575326 0.060 Uiso 0.259(14) 1 calc R U P A 2
C22A C -0.0030(8) 0.3720(10) 0.5314(10) 0.053(3) Uani 0.259(14) 1 d DG U P A 2
H22B H -0.018024 0.366900 0.568836 0.063 Uiso 0.259(14) 1 calc R U P A 2
C23A C -0.0250(8) 0.3304(9) 0.4728(10) 0.055(3) Uani 0.259(14) 1 d DG U P A 2
H23B H -0.055081 0.296901 0.470156 0.066 Uiso 0.259(14) 1 calc R U P A 2
C24A C -0.0031(8) 0.3379(8) 0.4180(10) 0.050(3) Uani 0.259(14) 1 d DG U P A 2
H24B H -0.018141 0.309460 0.377966 0.060 Uiso 0.259(14) 1 calc R U P A 2
C25A C 0.0409(8) 0.3869(8) 0.4219(9) 0.045(2) Uani 0.259(14) 1 d DG U P A 2
N6 N 0.2764(7) 0.5790(6) 0.1979(5) 0.036(2) Uani 0.568(13) 1 d D U P A 1
N7 N 0.1883(8) 0.6412(7) 0.2334(5) 0.035(2) Uani 0.568(13) 1 d D U P A 1
N8 N 0.1983(6) 0.6865(5) -0.0306(4) 0.0434(18) Uani 0.568(13) 1 d D U P A 1
N9 N 0.1116(6) 0.7599(6) 0.0105(5) 0.0439(19) Uani 0.568(13) 1 d D U P A 1
C26 C 0.3164(6) 0.5416(6) 0.1787(6) 0.037(2) Uani 0.568(13) 1 d D U P A 1
H26A H 0.345247 0.512339 0.213003 0.044 Uiso 0.568(13) 1 calc R U P A 1
C27 C 0.3170(7) 0.5443(6) 0.1117(6) 0.039(2) Uani 0.568(13) 1 d D U P A 1
H27A H 0.343494 0.515018 0.099108 0.047 Uiso 0.568(13) 1 calc R U P A 1
C28 C 0.2795(6) 0.5891(6) 0.0624(5) 0.037(2) Uani 0.568(13) 1 d D U P A 1
H28A H 0.281446 0.592401 0.016612 0.044 Uiso 0.568(13) 1 calc R U P A 1
C29 C 0.2377(7) 0.6304(6) 0.0811(5) 0.0356(18) Uani 0.568(13) 1 d D U P A 1
C30 C 0.2371(8) 0.6216(7) 0.1493(6) 0.0340(18) Uani 0.568(13) 1 d D U P A 1
C31 C 0.1902(11) 0.6571(10) 0.1696(7) 0.0357(16) Uani 0.568(13) 1 d D U P A 1
C32 C 0.1474(8) 0.7026(8) 0.1232(6) 0.0376(16) Uani 0.568(13) 1 d D U P A 1
C33 C 0.1017(7) 0.7319(7) 0.1455(6) 0.042(2) Uani 0.568(13) 1 d D U P A 1
H33A H 0.071242 0.762649 0.115249 0.050 Uiso 0.568(13) 1 calc R U P A 1
C34 C 0.1008(7) 0.7166(6) 0.2098(6) 0.040(2) Uani 0.568(13) 1 d D U P A 1
H34A H 0.069514 0.736104 0.224711 0.048 Uiso 0.568(13) 1 calc R U P A 1
C35 C 0.1455(8) 0.6723(7) 0.2538(6) 0.036(2) Uani 0.568(13) 1 d D U P A 1
H35A H 0.146099 0.663613 0.300011 0.043 Uiso 0.568(13) 1 calc R U P A 1
C36 C 0.1946(7) 0.6786(6) 0.0330(5) 0.0380(17) Uani 0.568(13) 1 d D U P A 1
C37 C 0.1500(7) 0.7150(7) 0.0535(5) 0.0394(17) Uani 0.568(13) 1 d D U P A 1
C38 C 0.1571(5) 0.7312(5) -0.0750(4) 0.0476(19) Uani 0.568(13) 1 d DG U P A 1
C39 C 0.1583(5) 0.7401(5) -0.1424(4) 0.056(2) Uani 0.568(13) 1 d DG U P A 1
H39A H 0.186904 0.714881 -0.156328 0.067 Uiso 0.568(13) 1 calc R U P A 1
C40 C 0.1175(5) 0.7859(5) -0.1893(3) 0.060(2) Uani 0.568(13) 1 d DG U P A 1
H40A H 0.118224 0.791973 -0.235366 0.072 Uiso 0.568(13) 1 calc R U P A 1
C41 C 0.0755(5) 0.8228(4) -0.1689(4) 0.063(3) Uani 0.568(13) 1 d DG U P A 1
H41A H 0.047667 0.854053 -0.200967 0.076 Uiso 0.568(13) 1 calc R U P A 1
C42 C 0.0744(5) 0.8138(4) -0.1015(4) 0.057(2) Uani 0.568(13) 1 d DG U P A 1
H42A H 0.045790 0.839042 -0.087530 0.069 Uiso 0.568(13) 1 calc R U P A 1
C43 C 0.1152(5) 0.7680(5) -0.0545(4) 0.0471(19) Uani 0.568(13) 1 d DG U P A 1
N6A N 0.2712(10) 0.5675(9) 0.1988(7) 0.037(2) Uani 0.432(13) 1 d D U P A 2
N7A N 0.1950(11) 0.6489(10) 0.2327(7) 0.037(2) Uani 0.432(13) 1 d D U P A 2
N8A N 0.2110(7) 0.6686(7) -0.0317(6) 0.045(2) Uani 0.432(13) 1 d D U P A 2
N9A N 0.1260(8) 0.7520(7) 0.0012(6) 0.047(2) Uani 0.432(13) 1 d D U P A 2
C26A C 0.3101(8) 0.5254(8) 0.1836(7) 0.038(3) Uani 0.432(13) 1 d D U P A 2
H26B H 0.332999 0.493590 0.218276 0.045 Uiso 0.432(13) 1 calc R U P A 2
C27A C 0.3178(9) 0.5269(8) 0.1201(8) 0.040(3) Uani 0.432(13) 1 d D U P A 2
H27B H 0.346659 0.497103 0.112155 0.048 Uiso 0.432(13) 1 calc R U P A 2
C28A C 0.2841(9) 0.5710(8) 0.0679(7) 0.039(2) Uani 0.432(13) 1 d D U P A 2
H28B H 0.288872 0.571562 0.023403 0.046 Uiso 0.432(13) 1 calc R U P A 2
C29A C 0.2420(9) 0.6159(8) 0.0815(6) 0.037(2) Uani 0.432(13) 1 d D U P A 2
C30A C 0.2381(11) 0.6118(10) 0.1485(7) 0.036(2) Uani 0.432(13) 1 d D U P A 2
C31A C 0.1952(14) 0.6554(13) 0.1664(9) 0.0369(19) Uani 0.432(13) 1 d D U P A 2
C32A C 0.1552(11) 0.7001(11) 0.1162(8) 0.0389(19) Uani 0.432(13) 1 d D U P A 2
C33A C 0.1115(10) 0.7364(9) 0.1357(8) 0.043(2) Uani 0.432(13) 1 d D U P A 2
H33B H 0.083688 0.767513 0.103251 0.051 Uiso 0.432(13) 1 calc R U P A 2
C34A C 0.1090(9) 0.7271(9) 0.2005(8) 0.043(3) Uani 0.432(13) 1 d D U P A 2
H34B H 0.078324 0.750606 0.213015 0.051 Uiso 0.432(13) 1 calc R U P A 2
C35A C 0.1511(11) 0.6834(10) 0.2483(8) 0.040(3) Uani 0.432(13) 1 d D U P A 2
H35B H 0.149070 0.677395 0.293746 0.048 Uiso 0.432(13) 1 calc R U P A 2
C36A C 0.2036(9) 0.6647(8) 0.0304(6) 0.039(2) Uani 0.432(13) 1 d D U P A 2
C37A C 0.1612(9) 0.7074(8) 0.0475(7) 0.040(2) Uani 0.432(13) 1 d D U P A 2
C38A C 0.1744(6) 0.7144(6) -0.0786(5) 0.049(2) Uani 0.432(13) 1 d DG U P A 2
C39A C 0.1795(6) 0.7193(6) -0.1445(5) 0.055(2) Uani 0.432(13) 1 d DG U P A 2
H39B H 0.208778 0.691876 -0.154964 0.065 Uiso 0.432(13) 1 calc R U P A 2
C40A C 0.1417(7) 0.7643(6) -0.1950(4) 0.060(3) Uani 0.432(13) 1 d DG U P A 2
H40B H 0.145181 0.767683 -0.240012 0.071 Uiso 0.432(13) 1 calc R U P A 2
C41A C 0.0989(6) 0.8044(6) -0.1796(5) 0.060(3) Uani 0.432(13) 1 d DG U P A 2
H41B H 0.073035 0.835199 -0.214157 0.072 Uiso 0.432(13) 1 calc R U P A 2
C42A C 0.0938(6) 0.7995(6) -0.1138(5) 0.058(2) Uani 0.432(13) 1 d DG U P A 2
H42B H 0.064484 0.826907 -0.103255 0.069 Uiso 0.432(13) 1 calc R U P A 2
C43A C 0.1316(6) 0.7545(6) -0.0632(5) 0.050(2) Uani 0.432(13) 1 d DG U P A 2
Cl1 Cl -0.10739(7) 0.25854(8) 0.59502(9) 0.0642(4) Uani 1 1 d D . . . .
O11 O -0.150(2) 0.265(3) 0.5200(12) 0.080(5) Uani 0.074(5) 1 d D U P B 1
O12 O -0.108(3) 0.1926(11) 0.615(3) 0.091(3) Uani 0.074(5) 1 d D U P B 1
O13 O -0.135(2) 0.296(2) 0.635(3) 0.082(3) Uani 0.074(5) 1 d D U P B 1
O14 O -0.0427(14) 0.278(2) 0.609(3) 0.094(3) Uani 0.074(5) 1 d D U P B 1
O11A O -0.1317(3) 0.2489(3) 0.5191(2) 0.0744(16) Uani 0.926(5) 1 d D U P B 2
O12A O -0.0468(3) 0.2243(3) 0.6283(3) 0.106(2) Uani 0.926(5) 1 d D U P B 2
O13A O -0.0971(3) 0.3251(2) 0.6136(3) 0.0829(15) Uani 0.926(5) 1 d D U P B 2
O14A O -0.1538(2) 0.2343(2) 0.6204(3) 0.0763(14) Uani 0.926(5) 1 d D U P B 2
C1S C -0.0087(9) 0.0835(6) 0.7331(13) 0.109(10) Uani 0.5 1 d D . P C -1
H1SA H -0.018923 0.091545 0.681041 0.131 Uiso 0.5 1 calc R U P C -1
Cl1S Cl 0.0009(4) 0.00018(19) 0.7507(5) 0.1069(14) Uani 0.5 1 d D . P C -1
Cl2S Cl -0.0728(4) 0.1118(3) 0.7527(4) 0.114(2) Uani 0.5 1 d D . P C -1
Cl3S Cl 0.0677(5) 0.1194(4) 0.7872(4) 0.156(3) Uani 0.5 1 d D . P C -1
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'
Cl Cl 0.1484 0.1585 '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
N2A Ni N6A 166.8(10) . .
N2A Ni O1W 96.5(4) . .
N6A Ni O1W 95.1(7) . .
O1W Ni N3 170.9(3) . .
O1W Ni N7 88.4(6) . .
N3 Ni N7 89.0(7) . .
N2A Ni N3A 79.7(4) . .
N6A Ni N3A 88.6(8) . .
O1W Ni N3A 176.2(5) . .
O1W Ni N2 92.3(2) . .
N3 Ni N2 79.2(2) . .
N7 Ni N2 94.6(6) . .
N2A Ni N7A 95.7(16) . .
N6A Ni N7A 79.6(3) . .
O1W Ni N7A 82.8(8) . .
N3A Ni N7A 97.0(16) . .
O1W Ni N6 88.1(5) . .
N3 Ni N6 100.0(5) . .
N7 Ni N6 79.0(2) . .
N2 Ni N6 173.6(6) . .
N2A Ni N1 95.8(16) . .
N6A Ni N1 91.0(3) . .
O1W Ni N1 87.45(16) . .
N3 Ni N1 96.3(5) . .
N7 Ni N1 170.7(3) . .
N3A Ni N1 93.5(15) . .
N2 Ni N1 93.8(5) . .
N7A Ni N1 165.7(6) . .
N6 Ni N1 92.6(3) . .
O2 S1 O3 115.9(2) . .
O2 S1 N1 111.2(2) . .
O3 S1 N1 110.4(2) . .
O2 S1 C1 110.1(2) . .
O3 S1 C1 111.3(2) . .
N1 S1 C1 96.1(2) . .
Ni O1W H1W1 142(3) . .
Ni O1W H1W2 113(3) . .
H1W1 O1W H1W2 105(3) . .
C7 N1 S1 111.9(3) . .
C7 N1 Ni 126.2(3) . .
S1 N1 Ni 121.9(2) . .
C6 C1 C2 122.8(5) . .
C6 C1 S1 107.7(4) . .
C2 C1 S1 129.5(5) . .
C1 C2 C3 115.8(6) . .
C1 C2 H2A 122.1 . .
C3 C2 H2A 122.1 . .
C4 C3 C2 122.2(6) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 120.9(5) . .
C3 C4 H4A 119.5 . .
C5 C4 H4A 119.5 . .
C4 C5 C6 117.9(6) . .
C4 C5 H5A 121.1 . .
C6 C5 H5A 121.1 . .
C1 C6 C5 120.3(5) . .
C1 C6 C7 111.8(5) . .
C5 C6 C7 127.8(5) . .
O1 C7 N1 125.5(5) . .
O1 C7 C6 122.1(5) . .
N1 C7 C6 112.4(5) . .
C8 N2 C12 117.4(5) . .
C8 N2 Ni 128.2(4) . .
C12 N2 Ni 114.3(4) . .
C17 N3 C13 118.0(5) . .
C17 N3 Ni 127.8(5) . .
C13 N3 Ni 114.2(4) . .
C18 N4 C20 116.4(5) . .
C19 N5 C25 116.0(5) . .
N2 C8 C9 123.4(5) . .
N2 C8 H8A 118.3 . .
C9 C8 H8A 118.3 . .
C10 C9 C8 119.2(6) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
C9 C10 C11 119.2(5) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C10 C11 C12 117.9(5) . .
C10 C11 C18 123.2(5) . .
C12 C11 C18 118.9(5) . .
N2 C12 C11 123.0(5) . .
N2 C12 C13 116.0(4) . .
C11 C12 C13 121.1(5) . .
N3 C13 C14 123.1(5) . .
N3 C13 C12 116.3(4) . .
C14 C13 C12 120.6(5) . .
C13 C14 C15 116.9(6) . .
C13 C14 C19 119.5(5) . .
C15 C14 C19 123.5(5) . .
C16 C15 C14 120.4(6) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C17 119.4(6) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
N3 C17 C16 122.1(6) . .
N3 C17 H17A 118.9 . .
C16 C17 H17A 118.9 . .
N4 C18 C19 122.4(5) . .
N4 C18 C11 117.7(5) . .
C19 C18 C11 119.9(5) . .
N5 C19 C18 121.4(6) . .
N5 C19 C14 118.5(6) . .
C18 C19 C14 120.0(5) . .
N4 C20 C21 118.5(4) . .
N4 C20 C25 121.5(4) . .
C21 C20 C25 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
N5 C25 C24 117.8(4) . .
N5 C25 C20 122.2(4) . .
C24 C25 C20 120.0 . .
C8A N2A C12A 117.4(5) . .
C8A N2A Ni 127.9(7) . .
C12A N2A Ni 114.8(7) . .
C17A N3A C13A 117.8(6) . .
C17A N3A Ni 129.1(7) . .
C13A N3A Ni 113.1(7) . .
C18A N4A C20A 116.3(6) . .
C19A N5A C25A 115.9(6) . .
N2A C8A C9A 123.4(6) . .
N2A C8A H8AA 118.3 . .
C9A C8A H8AA 118.3 . .
C10A C9A C8A 119.2(6) . .
C10A C9A H9AA 120.4 . .
C8A C9A H9AA 120.4 . .
C9A C10A C11A 119.1(6) . .
C9A C10A H10B 120.5 . .
C11A C10A H10B 120.5 . .
C10A C11A C12A 117.8(6) . .
C10A C11A C18A 123.2(6) . .
C12A C11A C18A 118.9(6) . .
N2A C12A C11A 123.0(5) . .
N2A C12A C13A 115.9(5) . .
C11A C12A C13A 121.1(5) . .
N3A C13A C14A 123.2(5) . .
N3A C13A C12A 116.3(5) . .
C14A C13A C12A 120.5(6) . .
C13A C14A C15A 116.9(6) . .
C13A C14A C19A 119.4(6) . .
C15A C14A C19A 123.6(6) . .
C16A C15A C14A 120.2(6) . .
C16A C15A H15B 119.9 . .
C14A C15A H15B 119.9 . .
C15A C16A C17A 119.3(7) . .
C15A C16A H16B 120.4 . .
C17A C16A H16B 120.4 . .
N3A C17A C16A 121.9(8) . .
N3A C17A H17B 119.1 . .
C16A C17A H17B 119.1 . .
N4A C18A C19A 122.5(6) . .
N4A C18A C11A 117.6(6) . .
C19A C18A C11A 119.8(6) . .
N5A C19A C18A 121.4(6) . .
N5A C19A C14A 118.6(6) . .
C18A C19A C14A 120.0(5) . .
N4A C20A C21A 118.5(4) . .
N4A C20A C25A 121.5(4) . .
C21A C20A C25A 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A H21B 120.0 . .
C20A C21A H21B 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A H22B 120.0 . .
C23A C22A H22B 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A H23B 120.0 . .
C22A C23A H23B 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24B 120.0 . .
C23A C24A H24B 120.0 . .
N5A C25A C24A 117.8(4) . .
N5A C25A C20A 122.2(4) . .
C24A C25A C20A 120.0 . .
C30 N6 C26 118.2(5) . .
C30 N6 Ni 113.0(4) . .
C26 N6 Ni 128.9(5) . .
C35 N7 C31 118.4(5) . .
C35 N7 Ni 127.0(5) . .
C31 N7 Ni 113.7(5) . .
C36 N8 C38 116.0(6) . .
C37 N9 C43 116.9(7) . .
N6 C26 C27 122.4(6) . .
N6 C26 H26A 118.8 . .
C27 C26 H26A 118.8 . .
C26 C27 C28 120.4(6) . .
C26 C27 H27A 119.8 . .
C28 C27 H27A 119.8 . .
C27 C28 C29 118.8(5) . .
C27 C28 H28A 120.6 . .
C29 C28 H28A 120.6 . .
C30 C29 C28 116.9(5) . .
C30 C29 C36 119.2(6) . .
C28 C29 C36 123.9(5) . .
N6 C30 C29 123.1(5) . .
N6 C30 C31 116.5(4) . .
C29 C30 C31 120.3(5) . .
N7 C31 C32 122.4(5) . .
N7 C31 C30 116.5(5) . .
C32 C31 C30 121.0(5) . .
C31 C32 C33 117.1(6) . .
C31 C32 C37 119.4(6) . .
C33 C32 C37 123.4(6) . .
C34 C33 C32 120.2(6) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C33 C34 C35 119.6(6) . .
C33 C34 H34A 120.2 . .
C35 C34 H34A 120.2 . .
N7 C35 C34 122.1(6) . .
N7 C35 H35A 118.9 . .
C34 C35 H35A 118.9 . .
N8 C36 C37 122.3(6) . .
N8 C36 C29 117.0(7) . .
C37 C36 C29 120.7(5) . .
N9 C37 C36 120.9(6) . .
N9 C37 C32 119.8(7) . .
C36 C37 C32 119.3(5) . .
N8 C38 C39 118.0(4) . .
N8 C38 C43 122.0(4) . .
C39 C38 C43 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40A 120.0 . .
C41 C40 H40A 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
N9 C43 C42 118.1(4) . .
N9 C43 C38 121.8(4) . .
C42 C43 C38 120.0 . .
C30A N6A C26A 118.1(5) . .
C30A N6A Ni 114.0(6) . .
C26A N6A Ni 127.3(6) . .
C35A N7A C31A 118.4(5) . .
C35A N7A Ni 129.3(5) . .
C31A N7A Ni 112.3(5) . .
C36A N8A C38A 116.0(7) . .
C37A N9A C43A 116.8(7) . .
N6A C26A C27A 122.5(6) . .
N6A C26A H26B 118.8 . .
C27A C26A H26B 118.8 . .
C26A C27A C28A 120.5(6) . .
C26A C27A H27B 119.7 . .
C28A C27A H27B 119.7 . .
C27A C28A C29A 118.8(5) . .
C27A C28A H28B 120.6 . .
C29A C28A H28B 120.6 . .
C30A C29A C28A 116.8(6) . .
C30A C29A C36A 119.2(6) . .
C28A C29A C36A 124.0(5) . .
N6A C30A C29A 123.2(5) . .
N6A C30A C31A 116.4(5) . .
C29A C30A C31A 120.4(5) . .
N7A C31A C32A 122.3(5) . .
N7A C31A C30A 116.7(5) . .
C32A C31A C30A 121.0(5) . .
C31A C32A C33A 117.2(6) . .
C31A C32A C37A 119.3(6) . .
C33A C32A C37A 123.5(6) . .
C34A C33A C32A 120.1(6) . .
C34A C33A H33B 119.9 . .
C32A C33A H33B 119.9 . .
C33A C34A C35A 119.6(6) . .
C33A C34A H34B 120.2 . .
C35A C34A H34B 120.2 . .
N7A C35A C34A 122.2(6) . .
N7A C35A H35B 118.9 . .
C34A C35A H35B 118.9 . .
N8A C36A C37A 122.2(6) . .
N8A C36A C29A 117.1(7) . .
C37A C36A C29A 120.7(5) . .
N9A C37A C36A 121.2(6) . .
N9A C37A C32A 119.6(7) . .
C36A C37A C32A 119.2(5) . .
N8A C38A C39A 117.9(5) . .
N8A C38A C43A 122.0(5) . .
C39A C38A C43A 120.0 . .
C38A C39A C40A 120.0 . .
C38A C39A H39B 120.0 . .
C40A C39A H39B 120.0 . .
C41A C40A C39A 120.0 . .
C41A C40A H40B 120.0 . .
C39A C40A H40B 120.0 . .
C42A C41A C40A 120.0 . .
C42A C41A H41B 120.0 . .
C40A C41A H41B 120.0 . .
C41A C42A C43A 120.0 . .
C41A C42A H42B 120.0 . .
C43A C42A H42B 120.0 . .
N9A C43A C42A 118.2(5) . .
N9A C43A C38A 121.8(5) . .
C42A C43A C38A 120.0 . .
O14A Cl1 O12A 109.2(4) . .
O14A Cl1 O11A 109.5(3) . .
O12A Cl1 O11A 108.1(3) . .
O14 Cl1 O13 111.5(16) . .
O14A Cl1 O13A 108.1(3) . .
O12A Cl1 O13A 110.1(3) . .
O11A Cl1 O13A 111.7(3) . .
O14 Cl1 O12 110.4(17) . .
O13 Cl1 O12 108.0(16) . .
O14 Cl1 O11 111.3(17) . .
O13 Cl1 O11 107.3(16) . .
O12 Cl1 O11 108.1(16) . .
Cl2S C1S Cl3S 112.3(10) . .
Cl2S C1S Cl1S 109.4(11) . .
Cl3S C1S Cl1S 106.6(10) . .
Cl2S C1S H1SA 109.5 . .
Cl3S C1S H1SA 109.5 . .
Cl1S C1S H1SA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N2A 2.058(17) .
Ni N6A 2.062(12) .
Ni O1W 2.074(4) .
Ni N3 2.076(7) .
Ni N7 2.081(9) .
Ni N3A 2.089(17) .
Ni N2 2.092(7) .
Ni N7A 2.110(11) .
Ni N6 2.116(9) .
Ni N1 2.131(4) .
S1 O2 1.436(4) .
S1 O3 1.437(4) .
S1 N1 1.632(4) .
S1 C1 1.761(5) .
O1W H1W1 0.824(19) .
O1W H1W2 0.814(19) .
O1 C7 1.246(6) .
N1 C7 1.351(6) .
C1 C6 1.367(8) .
C1 C2 1.383(7) .
C2 C3 1.392(8) .
C2 H2A 0.9500 .
C3 C4 1.368(9) .
C3 H3A 0.9500 .
C4 C5 1.378(8) .
C4 H4A 0.9500 .
C5 C6 1.389(7) .
C5 H5A 0.9500 .
C6 C7 1.503(7) .
N2 C8 1.331(6) .
N2 C12 1.348(6) .
N3 C17 1.338(7) .
N3 C13 1.358(7) .
N4 C18 1.330(7) .
N4 C20 1.368(6) .
N5 C19 1.339(7) .
N5 C25 1.378(6) .
C8 C9 1.380(7) .
C8 H8A 0.9500 .
C9 C10 1.369(8) .
C9 H9A 0.9500 .
C10 C11 1.392(8) .
C10 H10A 0.9500 .
C11 C12 1.395(7) .
C11 C18 1.463(8) .
C12 C13 1.464(7) .
C13 C14 1.383(7) .
C14 C15 1.403(8) .
C14 C19 1.462(8) .
C15 C16 1.351(9) .
C15 H15A 0.9500 .
C16 C17 1.388(9) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C19 1.427(8) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
N2A C8A 1.331(7) .
N2A C12A 1.348(7) .
N3A C17A 1.339(7) .
N3A C13A 1.358(7) .
N4A C18A 1.330(7) .
N4A C20A 1.368(6) .
N5A C19A 1.339(7) .
N5A C25A 1.378(7) .
C8A C9A 1.380(8) .
C8A H8AA 0.9500 .
C9A C10A 1.369(8) .
C9A H9AA 0.9500 .
C10A C11A 1.392(8) .
C10A H10B 0.9500 .
C11A C12A 1.395(7) .
C11A C18A 1.463(8) .
C12A C13A 1.464(7) .
C13A C14A 1.383(7) .
C14A C15A 1.404(9) .
C14A C19A 1.462(8) .
C15A C16A 1.351(9) .
C15A H15B 0.9500 .
C16A C17A 1.388(9) .
C16A H16B 0.9500 .
C17A H17B 0.9500 .
C18A C19A 1.428(9) .
C20A C21A 1.3900 .
C20A C25A 1.3900 .
C21A C22A 1.3900 .
C21A H21B 0.9500 .
C22A C23A 1.3900 .
C22A H22B 0.9500 .
C23A C24A 1.3900 .
C23A H23B 0.9500 .
C24A C25A 1.3900 .
C24A H24B 0.9500 .
N6 C30 1.349(7) .
N6 C26 1.349(7) .
N7 C35 1.343(6) .
N7 C31 1.353(7) .
N8 C36 1.336(7) .
N8 C38 1.356(7) .
N9 C37 1.324(7) .
N9 C43 1.364(7) .
C26 C27 1.366(8) .
C26 H26A 0.9500 .
C27 C28 1.371(9) .
C27 H27A 0.9500 .
C28 C29 1.424(8) .
C28 H28A 0.9500 .
C29 C30 1.400(7) .
C29 C36 1.453(8) .
C30 C31 1.463(7) .
C31 C32 1.397(7) .
C32 C33 1.404(8) .
C32 C37 1.462(8) .
C33 C34 1.353(9) .
C33 H33A 0.9500 .
C34 C35 1.380(8) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C37 1.433(9) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C40 H40A 0.9500 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
N6A C30A 1.349(7) .
N6A C26A 1.349(7) .
N7A C35A 1.343(7) .
N7A C31A 1.353(7) .
N8A C36A 1.336(7) .
N8A C38A 1.358(7) .
N9A C37A 1.325(8) .
N9A C43A 1.363(7) .
C26A C27A 1.365(8) .
C26A H26B 0.9500 .
C27A C28A 1.371(9) .
C27A H27B 0.9500 .
C28A C29A 1.424(8) .
C28A H28B 0.9500 .
C29A C30A 1.401(7) .
C29A C36A 1.454(8) .
C30A C31A 1.462(7) .
C31A C32A 1.397(7) .
C32A C33A 1.403(8) .
C32A C37A 1.462(8) .
C33A C34A 1.353(9) .
C33A H33B 0.9500 .
C34A C35A 1.380(8) .
C34A H34B 0.9500 .
C35A H35B 0.9500 .
C36A C37A 1.433(9) .
C38A C39A 1.3900 .
C38A C43A 1.3900 .
C39A C40A 1.3900 .
C39A H39B 0.9500 .
C40A C41A 1.3900 .
C40A H40B 0.9500 .
C41A C42A 1.3900 .
C41A H41B 0.9500 .
C42A C43A 1.3900 .
C42A H42B 0.9500 .
Cl1 O14 1.399(18) .
Cl1 O14A 1.415(4) .
Cl1 O12A 1.421(6) .
Cl1 O11A 1.425(5) .
Cl1 O13 1.428(18) .
Cl1 O13A 1.433(5) .
Cl1 O12 1.435(19) .
Cl1 O11 1.436(18) .
C1S Cl2S 1.722(17) .
C1S Cl3S 1.762(17) .
C1S Cl1S 1.770(13) .
C1S H1SA 1.0000 .
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
_geom_hbond_publ_flag
O1W H1W2 O1 0.814(19) 1.86(3) 2.598(5) 150(4) . yes
C2 H2A N9 0.95 2.41 3.363(12) 178.2 4_545 yes
C8 H8A O1W 0.95 2.63 3.173(9) 116.7 . yes
C8 H8A O11 0.95 2.64 3.34(6) 130.7 3 yes
C9 H9A O12 0.95 2.48 3.21(5) 134.3 3 yes
C8A H8AA O11A 0.95 2.64 3.440(16) 141.9 3 yes
C17A H17B N6A 0.95 2.57 3.06(3) 112.3 . yes
C35 H35A N2 0.95 2.68 3.22(2) 116.8 . yes
C35 H35A O13 0.95 1.67 2.45(3) 137.7 5_566 yes
C26A H26B N1 0.95 2.61 3.117(14) 113.8 . yes
C34A H34B O12A 0.95 2.64 3.300(17) 126.7 6_565 yes
C35A H35B O13A 0.95 2.57 3.469(12) 157.7 5_566 yes
C35A H35B O14A 0.95 2.51 3.150(17) 125.0 5_566 yes
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
O2 S1 N1 C7 -112.7(4) . . . .
O3 S1 N1 C7 117.2(4) . . . .
C1 S1 N1 C7 1.7(4) . . . .
O2 S1 N1 Ni 67.1(3) . . . .
O3 S1 N1 Ni -63.0(3) . . . .
C1 S1 N1 Ni -178.5(2) . . . .
O2 S1 C1 C6 113.4(4) . . . .
O3 S1 C1 C6 -116.6(4) . . . .
N1 S1 C1 C6 -1.8(4) . . . .
O2 S1 C1 C2 -67.3(6) . . . .
O3 S1 C1 C2 62.7(5) . . . .
N1 S1 C1 C2 177.5(5) . . . .
C6 C1 C2 C3 -1.7(8) . . . .
S1 C1 C2 C3 179.1(4) . . . .
C1 C2 C3 C4 1.3(8) . . . .
C2 C3 C4 C5 0.1(9) . . . .
C3 C4 C5 C6 -1.1(8) . . . .
C2 C1 C6 C5 0.8(8) . . . .
S1 C1 C6 C5 -179.9(4) . . . .
C2 C1 C6 C7 -177.9(5) . . . .
S1 C1 C6 C7 1.4(5) . . . .
C4 C5 C6 C1 0.7(8) . . . .
C4 C5 C6 C7 179.1(5) . . . .
S1 N1 C7 O1 179.6(4) . . . .
Ni N1 C7 O1 -0.2(7) . . . .
S1 N1 C7 C6 -1.1(5) . . . .
Ni N1 C7 C6 179.1(3) . . . .
C1 C6 C7 O1 179.0(5) . . . .
C5 C6 C7 O1 0.5(8) . . . .
C1 C6 C7 N1 -0.3(6) . . . .
C5 C6 C7 N1 -178.9(5) . . . .
C12 N2 C8 C9 0(2) . . . .
Ni N2 C8 C9 -176.7(11) . . . .
N2 C8 C9 C10 -0.6(16) . . . .
C8 C9 C10 C11 0.4(13) . . . .
C9 C10 C11 C12 0.3(14) . . . .
C9 C10 C11 C18 -179.2(9) . . . .
C8 N2 C12 C11 1(2) . . . .
Ni N2 C12 C11 177.9(10) . . . .
C8 N2 C12 C13 -179.3(13) . . . .
Ni N2 C12 C13 -2.0(16) . . . .
C10 C11 C12 N2 -0.8(17) . . . .
C18 C11 C12 N2 178.7(12) . . . .
C10 C11 C12 C13 179.1(11) . . . .
C18 C11 C12 C13 -1.3(16) . . . .
C17 N3 C13 C14 1(2) . . . .
Ni N3 C13 C14 -179.7(11) . . . .
C17 N3 C13 C12 -178.6(13) . . . .
Ni N3 C13 C12 1.1(17) . . . .
N2 C12 C13 N3 0.6(18) . . . .
C11 C12 C13 N3 -179.3(13) . . . .
N2 C12 C13 C14 -178.5(13) . . . .
C11 C12 C13 C14 1.5(18) . . . .
N3 C13 C14 C15 0.4(18) . . . .
C12 C13 C14 C15 179.5(11) . . . .
N3 C13 C14 C19 -179.3(13) . . . .
C12 C13 C14 C19 -0.2(17) . . . .
C13 C14 C15 C16 0.5(16) . . . .
C19 C14 C15 C16 -179.8(11) . . . .
C14 C15 C16 C17 -2.3(17) . . . .
C13 N3 C17 C16 -2(2) . . . .
Ni N3 C17 C16 178.0(12) . . . .
C15 C16 C17 N3 3.3(18) . . . .
C20 N4 C18 C19 -0.4(12) . . . .
C20 N4 C18 C11 178.9(7) . . . .
C10 C11 C18 N4 0.2(13) . . . .
C12 C11 C18 N4 -179.3(9) . . . .
C10 C11 C18 C19 179.5(9) . . . .
C12 C11 C18 C19 0.0(13) . . . .
C25 N5 C19 C18 0.0(12) . . . .
C25 N5 C19 C14 179.4(8) . . . .
N4 C18 C19 N5 -0.1(13) . . . .
C11 C18 C19 N5 -179.3(8) . . . .
N4 C18 C19 C14 -179.4(9) . . . .
C11 C18 C19 C14 1.3(13) . . . .
C13 C14 C19 N5 179.5(10) . . . .
C15 C14 C19 N5 -0.2(14) . . . .
C13 C14 C19 C18 -1.2(14) . . . .
C15 C14 C19 C18 179.2(10) . . . .
C18 N4 C20 C21 -178.7(6) . . . .
C18 N4 C20 C25 0.9(9) . . . .
N4 C20 C21 C22 179.6(6) . . . .
C25 C20 C21 C22 0.0 . . . .
C20 C21 C22 C23 0.0 . . . .
C21 C22 C23 C24 0.0 . . . .
C22 C23 C24 C25 0.0 . . . .
C19 N5 C25 C24 179.2(6) . . . .
C19 N5 C25 C20 0.6(9) . . . .
C23 C24 C25 N5 -178.6(6) . . . .
C23 C24 C25 C20 0.0 . . . .
N4 C20 C25 N5 -1.1(7) . . . .
C21 C20 C25 N5 178.6(6) . . . .
N4 C20 C25 C24 -179.6(6) . . . .
C21 C20 C25 C24 0.0 . . . .
C12A N2A C8A C9A 3(6) . . . .
Ni N2A C8A C9A -177(3) . . . .
N2A C8A C9A C10A -1(5) . . . .
C8A C9A C10A C11A -3(4) . . . .
C9A C10A C11A C12A 4(4) . . . .
C9A C10A C11A C18A -177(3) . . . .
C8A N2A C12A C11A -1(6) . . . .
Ni N2A C12A C11A 179(3) . . . .
C8A N2A C12A C13A 177(4) . . . .
Ni N2A C12A C13A -3(5) . . . .
C10A C11A C12A N2A -2(5) . . . .
C18A C11A C12A N2A 179(4) . . . .
C10A C11A C12A C13A 179(3) . . . .
C18A C11A C12A C13A 0(5) . . . .
C17A N3A C13A C14A -1(6) . . . .
Ni N3A C13A C14A 176(3) . . . .
C17A N3A C13A C12A 179(4) . . . .
Ni N3A C13A C12A -4(5) . . . .
N2A C12A C13A N3A 5(5) . . . .
C11A C12A C13A N3A -176(4) . . . .
N2A C12A C13A C14A -175(4) . . . .
C11A C12A C13A C14A 3(5) . . . .
N3A C13A C14A C15A -4(5) . . . .
C12A C13A C14A C15A 177(3) . . . .
N3A C13A C14A C19A 175(4) . . . .
C12A C13A C14A C19A -5(5) . . . .
C13A C14A C15A C16A 1(5) . . . .
C19A C14A C15A C16A -177(3) . . . .
C14A C15A C16A C17A 6(5) . . . .
C13A N3A C17A C16A 9(6) . . . .
Ni N3A C17A C16A -168(4) . . . .
C15A C16A C17A N3A -11(5) . . . .
C20A N4A C18A C19A -2(4) . . . .
C20A N4A C18A C11A 179(2) . . . .
C10A C11A C18A N4A -2(4) . . . .
C12A C11A C18A N4A 177(3) . . . .
C10A C11A C18A C19A 179(3) . . . .
C12A C11A C18A C19A -2(4) . . . .
C25A N5A C19A C18A 0(4) . . . .
C25A N5A C19A C14A 179(2) . . . .
N4A C18A C19A N5A 1(4) . . . .
C11A C18A C19A N5A 180(3) . . . .
N4A C18A C19A C14A -178(3) . . . .
C11A C18A C19A C14A 0(4) . . . .
C13A C14A C19A N5A -176(3) . . . .
C15A C14A C19A N5A 2(4) . . . .
C13A C14A C19A C18A 3(4) . . . .
C15A C14A C19A C18A -178(3) . . . .
C18A N4A C20A C21A -178.4(18) . . . .
C18A N4A C20A C25A 4(3) . . . .
N4A C20A C21A C22A -177.8(17) . . . .
C25A C20A C21A C22A 0.0 . . . .
C20A C21A C22A C23A 0.0 . . . .
C21A C22A C23A C24A 0.0 . . . .
C22A C23A C24A C25A 0.0 . . . .
C19A N5A C25A C24A -179.5(18) . . . .
C19A N5A C25A C20A 2(3) . . . .
C23A C24A C25A N5A -178.5(18) . . . .
C23A C24A C25A C20A 0.0 . . . .
N4A C20A C25A N5A -4(2) . . . .
C21A C20A C25A N5A 178.4(18) . . . .
N4A C20A C25A C24A 177.7(18) . . . .
C21A C20A C25A C24A 0.0 . . . .
C30 N6 C26 C27 -1.9(19) . . . .
Ni N6 C26 C27 178.2(11) . . . .
N6 C26 C27 C28 4.6(18) . . . .
C26 C27 C28 C29 -3.0(18) . . . .
C27 C28 C29 C30 -0.9(19) . . . .
C27 C28 C29 C36 -178.6(13) . . . .
C26 N6 C30 C29 -2(2) . . . .
Ni N6 C30 C29 177.6(14) . . . .
C26 N6 C30 C31 174.6(18) . . . .
Ni N6 C30 C31 -5(2) . . . .
C28 C29 C30 N6 4(2) . . . .
C36 C29 C30 N6 -178.5(15) . . . .
C28 C29 C30 C31 -173.2(18) . . . .
C36 C29 C30 C31 5(2) . . . .
C35 N7 C31 C32 -3(3) . . . .
Ni N7 C31 C32 -172.6(18) . . . .
C35 N7 C31 C30 -179.5(19) . . . .
Ni N7 C31 C30 11(3) . . . .
N6 C30 C31 N7 -3(3) . . . .
C29 C30 C31 N7 173.5(19) . . . .
N6 C30 C31 C32 179.8(19) . . . .
C29 C30 C31 C32 -3(3) . . . .
N7 C31 C32 C33 0(3) . . . .
C30 C31 C32 C33 177(2) . . . .
N7 C31 C32 C37 -177(2) . . . .
C30 C31 C32 C37 0(3) . . . .
C31 C32 C33 C34 1(2) . . . .
C37 C32 C33 C34 177.9(16) . . . .
C32 C33 C34 C35 1(2) . . . .
C31 N7 C35 C34 4(2) . . . .
Ni N7 C35 C34 172.7(13) . . . .
C33 C34 C35 N7 -3(2) . . . .
C38 N8 C36 C37 0.0(18) . . . .
C38 N8 C36 C29 179.2(11) . . . .
C30 C29 C36 N8 178.1(14) . . . .
C28 C29 C36 N8 -4.2(19) . . . .
C30 C29 C36 C37 -3(2) . . . .
C28 C29 C36 C37 175.0(14) . . . .
C43 N9 C37 C36 2.2(19) . . . .
C43 N9 C37 C32 -178.4(14) . . . .
N8 C36 C37 N9 -2(2) . . . .
C29 C36 C37 N9 178.6(14) . . . .
N8 C36 C37 C32 178.4(15) . . . .
C29 C36 C37 C32 -1(2) . . . .
C31 C32 C37 N9 -177.1(18) . . . .
C33 C32 C37 N9 6(2) . . . .
C31 C32 C37 C36 2(2) . . . .
C33 C32 C37 C36 -174.7(16) . . . .
C36 N8 C38 C39 -178.7(9) . . . .
C36 N8 C38 C43 2.1(13) . . . .
N8 C38 C39 C40 -179.2(9) . . . .
C43 C38 C39 C40 0.0 . . . .
C38 C39 C40 C41 0.0 . . . .
C39 C40 C41 C42 0.0 . . . .
C40 C41 C42 C43 0.0 . . . .
C37 N9 C43 C42 178.5(10) . . . .
C37 N9 C43 C38 -0.1(15) . . . .
C41 C42 C43 N9 -178.7(9) . . . .
C41 C42 C43 C38 0.0 . . . .
N8 C38 C43 N9 -2.1(11) . . . .
C39 C38 C43 N9 178.6(10) . . . .
N8 C38 C43 C42 179.2(9) . . . .
C39 C38 C43 C42 0.0 . . . .
C30A N6A C26A C27A 1(3) . . . .
Ni N6A C26A C27A -169.7(15) . . . .
N6A C26A C27A C28A -2(3) . . . .
C26A C27A C28A C29A 1(2) . . . .
C27A C28A C29A C30A 0(3) . . . .
C27A C28A C29A C36A -179.8(18) . . . .
C26A N6A C30A C29A 0(3) . . . .
Ni N6A C30A C29A 172(2) . . . .
C26A N6A C30A C31A 178(2) . . . .
Ni N6A C30A C31A -10(3) . . . .
C28A C29A C30A N6A -1(3) . . . .
C36A C29A C30A N6A 179(2) . . . .
C28A C29A C30A C31A -179(2) . . . .
C36A C29A C30A C31A 1(3) . . . .
C35A N7A C31A C32A 5(4) . . . .
Ni N7A C31A C32A -176(2) . . . .
C35A N7A C31A C30A -173(3) . . . .
Ni N7A C31A C30A 5(3) . . . .
N6A C30A C31A N7A 3(4) . . . .
C29A C30A C31A N7A -179(3) . . . .
N6A C30A C31A C32A -176(3) . . . .
C29A C30A C31A C32A 3(4) . . . .
N7A C31A C32A C33A -3(4) . . . .
C30A C31A C32A C33A 175(3) . . . .
N7A C31A C32A C37A 176(3) . . . .
C30A C31A C32A C37A -6(4) . . . .
C31A C32A C33A C34A 0(3) . . . .
C37A C32A C33A C34A -180(2) . . . .
C32A C33A C34A C35A 2(3) . . . .
C31A N7A C35A C34A -3(3) . . . .
Ni N7A C35A C34A 178.6(18) . . . .
C33A C34A C35A N7A 0(3) . . . .
C38A N8A C36A C37A -2(2) . . . .
C38A N8A C36A C29A 179.7(15) . . . .
C30A C29A C36A N8A 177.2(19) . . . .
C28A C29A C36A N8A -3(3) . . . .
C30A C29A C36A C37A -1(3) . . . .
C28A C29A C36A C37A 178.8(19) . . . .
C43A N9A C37A C36A 1(3) . . . .
C43A N9A C37A C32A -177.1(19) . . . .
N8A C36A C37A N9A 2(3) . . . .
C29A C36A C37A N9A -179.9(19) . . . .
N8A C36A C37A C32A 180(2) . . . .
C29A C36A C37A C32A -2(3) . . . .
C31A C32A C37A N9A -176(2) . . . .
C33A C32A C37A N9A 3(3) . . . .
C31A C32A C37A C36A 6(3) . . . .
C33A C32A C37A C36A -175(2) . . . .
C36A N8A C38A C39A -178.7(12) . . . .
C36A N8A C38A C43A -0.4(18) . . . .
N8A C38A C39A C40A 178.4(12) . . . .
C43A C38A C39A C40A 0.0 . . . .
C38A C39A C40A C41A 0.0 . . . .
C39A C40A C41A C42A 0.0 . . . .
C40A C41A C42A C43A 0.0 . . . .
C37A N9A C43A C42A 178.2(13) . . . .
C37A N9A C43A C38A -3(2) . . . .
C41A C42A C43A N9A 178.8(13) . . . .
C41A C42A C43A C38A 0.0 . . . .
N8A C38A C43A N9A 3.0(15) . . . .
C39A C38A C43A N9A -178.8(13) . . . .
N8A C38A C43A C42A -178.3(12) . . . .
C39A C38A C43A C42A 0.0 . . . .
