#------------------------------------------------------------------------------
#$Date: 2016-08-06 09:24:30 +0300 (Sat, 06 Aug 2016) $
#$Revision: 185065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/02/7040207.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_7040207
loop_
_publ_author_name
'Saad, Fawaz A.'
'Knight, James C.'
'Kariuki, Benson M.'
'Amoroso, Angelo J.'
_publ_section_title
;
 Co-ordination behaviour of a novel tristhiourea tripodal ligand;
 structural variations in a series of transition metal complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10280
_journal_page_last               10288
_journal_paper_doi               10.1039/c6dt01148a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C51.2 H50.6 Cl2 N14.6 Ni O11.4 S3'
_chemical_formula_weight         1278.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-22 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                107.831(2)
_cell_angle_beta                 97.828(2)
_cell_angle_gamma                94.342(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8450(5)
_cell_length_b                   14.6430(5)
_cell_length_c                   15.8030(6)
_cell_measurement_reflns_used    6566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.92
_cell_volume                     2997.95(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1650
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25225
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       needle
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²+0.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6559
_reflns_number_total             13501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01148a2.cif
_cod_data_source_block           aja0821
_cod_original_formula_sum        'C51.20 H50.60 Cl2 N14.60 Ni O11.40 S3'
_cod_database_code               7040207
_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.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2013-4
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
C1 C 0.1362(5) 0.0453(4) 0.6047(4) 0.0478(15) Uani 1 1 d . . . A 1
H1A H 0.1168 -0.0072 0.5484 0.057 Uiso 1 1 calc R U . A 1
H1B H 0.1237 0.1050 0.5932 0.057 Uiso 1 1 calc R U . A 1
C2 C 0.0754(5) 0.0305(4) 0.6715(4) 0.0419(14) Uani 1 1 d . . . A 1
C3 C -0.0191(5) -0.0169(4) 0.6450(4) 0.0528(16) Uani 1 1 d . . . A 1
H3 H -0.0451 -0.0448 0.5841 0.063 Uiso 1 1 calc R U . A 1
C4 C -0.0748(5) -0.0224(4) 0.7102(4) 0.0519(16) Uani 1 1 d . . . A 1
H4 H -0.1391 -0.0529 0.6933 0.062 Uiso 1 1 calc R U . A 1
C5 C -0.0351(4) 0.0170(4) 0.7985(4) 0.0423(13) Uani 1 1 d . . . A 1
H5 H -0.0714 0.0137 0.8430 0.051 Uiso 1 1 calc R U . A 1
C6 C 0.0625(4) 0.0632(4) 0.8217(3) 0.0351(12) Uani 1 1 d . . . A 1
C7 C 0.1758(4) 0.1619(4) 0.9624(3) 0.0347(12) Uani 1 1 d . . . A 1
C8 C 0.1033(4) 0.1725(4) 1.1013(4) 0.0387(13) Uani 1 1 d . . . A 1
C9 C 0.1240(5) 0.2177(4) 1.2011(4) 0.0442(14) Uani 1 1 d . . . A 1
C10 C 0.0432(5) 0.2289(4) 1.2458(4) 0.0472(15) Uani 1 1 d . . . A 1
H10 H -0.0201 0.2119 1.2129 0.057 Uiso 1 1 calc R U . A 1
C11 C 0.0570(5) 0.2648(5) 1.3379(4) 0.0555(17) Uani 1 1 d . . . A 1
H11 H 0.0030 0.2742 1.3674 0.067 Uiso 1 1 calc R U . A 1
C12 C 0.1503(6) 0.2870(5) 1.3870(4) 0.0600(18) Uani 1 1 d . . . A 1
H12 H 0.1591 0.3103 1.4496 0.072 Uiso 1 1 calc R U . A 1
C13 C 0.2312(5) 0.2749(5) 1.3442(4) 0.0609(18) Uani 1 1 d . . . A 1
H13 H 0.2942 0.2900 1.3777 0.073 Uiso 1 1 calc R U . A 1
C14 C 0.2178(5) 0.2405(4) 1.2517(4) 0.0495(15) Uani 1 1 d . . . A 1
H14 H 0.2722 0.2323 1.2227 0.059 Uiso 1 1 calc R U . A 1
C15 C 0.3032(5) 0.1102(4) 0.5991(4) 0.0582(17) Uani 1 1 d . . . A 1
H15A H 0.2842 0.0904 0.5341 0.070 Uiso 1 1 calc R U . A 1
H15B H 0.3720 0.1026 0.6127 0.070 Uiso 1 1 calc R U . A 1
C16 C 0.2882(5) 0.2157(4) 0.6405(4) 0.0495(15) Uani 1 1 d . . . A 1
C17 C 0.3091(5) 0.2825(5) 0.5989(4) 0.0600(18) Uani 1 1 d . . . A 1
H17 H 0.3331 0.2640 0.5447 0.072 Uiso 1 1 calc R U . A 1
C18 C 0.2945(5) 0.3761(5) 0.6373(5) 0.0622(18) Uani 1 1 d . . . A 1
H18 H 0.3094 0.4226 0.6104 0.075 Uiso 1 1 calc R U . A 1
C19 C 0.2574(5) 0.4007(4) 0.7166(4) 0.0526(16) Uani 1 1 d . . . A 1
H19 H 0.2456 0.4640 0.7435 0.063 Uiso 1 1 calc R U . A 1
C20 C 0.2379(4) 0.3314(4) 0.7555(4) 0.0434(14) Uani 1 1 d . . . A 1
C21 C 0.2227(4) 0.4214(4) 0.9102(4) 0.0462(14) Uani 1 1 d . . . A 1
C22 C 0.0784(5) 0.3694(4) 0.9704(4) 0.0447(15) Uani 1 1 d . . . A 1
C23 C 0.0304(4) 0.3951(4) 1.0528(5) 0.0530(16) Uani 1 1 d D U . A 1
C24 C 0.0697(8) 0.4570(7) 1.1326(7) 0.109(3) Uani 1 1 d . U . A 1
H24 H 0.1326 0.4885 1.1395 0.130 Uiso 1 1 calc R U . A 1
C25 C 0.0216(9) 0.4775(7) 1.2067(7) 0.124(3) Uani 1 1 d . U . A 1
H25 H 0.0525 0.5211 1.2618 0.148 Uiso 1 1 calc R U . A 1
C26 C -0.0659(8) 0.4356(7) 1.1985(7) 0.096(2) Uani 1 1 d . U . A 1
H26 H -0.0982 0.4496 1.2480 0.115 Uiso 1 1 calc R U . A 1
C27 C -0.1105(7) 0.3731(7) 1.1211(7) 0.092(2) Uani 1 1 d . U . A 1
H27 H -0.1745 0.3455 1.1164 0.110 Uiso 1 1 calc R U . A 1
C28 C -0.0626(5) 0.3471(6) 1.0449(6) 0.079(2) Uani 1 1 d D . . A 1
H28 H -0.0923 0.2998 0.9915 0.095 Uiso 1 1 calc R U . A 1
C29 C 0.2742(5) -0.0487(4) 0.6144(4) 0.0550(17) Uani 1 1 d . . . A 1
H29A H 0.2390 -0.0888 0.5558 0.066 Uiso 1 1 calc R U . A 1
H29B H 0.3439 -0.0445 0.6115 0.066 Uiso 1 1 calc R U . A 1
C30 C 0.2546(5) -0.0939(4) 0.6834(4) 0.0478(15) Uani 1 1 d . . . A 1
C31 C 0.2206(5) -0.1907(4) 0.6619(5) 0.0545(16) Uani 1 1 d . . . A 1
H31 H 0.2014 -0.2294 0.6021 0.065 Uiso 1 1 calc R U . A 1
C32 C 0.2158(6) -0.2282(5) 0.7309(5) 0.068(2) Uani 1 1 d . . . A 1
H32 H 0.1904 -0.2925 0.7180 0.081 Uiso 1 1 calc R U . A 1
C33 C 0.2480(5) -0.1722(4) 0.8185(5) 0.0613(18) Uani 1 1 d . . . A 1
H33 H 0.2475 -0.1980 0.8655 0.074 Uiso 1 1 calc R U . A 1
C34 C 0.2812(4) -0.0760(4) 0.8349(4) 0.0438(14) Uani 1 1 d . . . A 1
C35 C 0.3098(4) -0.0100(4) 1.0028(4) 0.0422(14) Uani 1 1 d . . . A 1
C36 C 0.4526(4) 0.1214(4) 1.0683(5) 0.0464(15) Uani 1 1 d . . . A 1
C37 C 0.4978(4) 0.1983(4) 1.1528(4) 0.0499(15) Uani 1 1 d . . . A 1
C38 C 0.4918(5) 0.1932(6) 1.2371(5) 0.072(2) Uani 1 1 d . . . A 1
H38 H 0.4598 0.1380 1.2432 0.087 Uiso 1 1 calc R U . A 1
C39 C 0.5331(6) 0.2697(6) 1.3133(5) 0.090(3) Uani 1 1 d . . . A 1
H39 H 0.5279 0.2666 1.3704 0.108 Uiso 1 1 calc R U . A 1
C40 C 0.5819(6) 0.3505(6) 1.3036(6) 0.094(3) Uani 1 1 d . . . A 1
H40 H 0.6109 0.4017 1.3543 0.112 Uiso 1 1 calc R U . A 1
C41 C 0.5875(6) 0.3552(6) 1.2198(7) 0.082(2) Uani 1 1 d . . . A 1
H41 H 0.6194 0.4105 1.2138 0.099 Uiso 1 1 calc R U . A 1
C42 C 0.5473(5) 0.2806(5) 1.1446(5) 0.0648(19) Uani 1 1 d . . . A 1
H42 H 0.5529 0.2846 1.0878 0.078 Uiso 1 1 calc R U . A 1
C43 C 0.4943(6) 0.1692(4) 0.8245(4) 0.0495(16) Uani 1 1 d . . . A 1
C44 C 0.5985(5) 0.1950(6) 0.8627(5) 0.072(2) Uani 1 1 d . . . A 1
H44A H 0.6089 0.1917 0.9230 0.108 Uiso 1 1 calc R U . A 1
H44B H 0.6192 0.2595 0.8640 0.108 Uiso 1 1 calc R U . A 1
H44C H 0.6358 0.1507 0.8264 0.108 Uiso 1 1 calc R U . A 1
N1 N 0.2430(4) 0.0496(3) 0.6362(3) 0.0451(12) Uani 1 1 d . . . A 1
N2 N 0.1162(3) 0.0718(3) 0.7606(3) 0.0373(11) Uani 1 1 d . . . A 1
N3 N 0.0979(3) 0.1007(3) 0.9135(3) 0.0369(10) Uani 1 1 d . . . A 1
H3A H 0.0618 0.0798 0.9455 0.044 Uiso 1 1 calc R U . A 1
N4 N 0.1745(3) 0.1969(3) 1.0551(3) 0.0381(11) Uani 1 1 d . . . A 1
H4A H 0.2235 0.2382 1.0873 0.046 Uiso 1 1 calc R U . A 1
N5 N 0.2556(4) 0.2392(3) 0.7200(3) 0.0434(12) Uani 1 1 d . . . A 1
N6 N 0.1917(3) 0.3506(3) 0.8324(3) 0.0415(11) Uani 1 1 d . . . A 1
H6 H 0.1390 0.3135 0.8287 0.050 Uiso 1 1 calc R U . A 1
N7 N 0.1628(4) 0.4298(3) 0.9753(3) 0.0445(12) Uani 1 1 d . . . A 1
H7 H 0.1799 0.4778 1.0242 0.053 Uiso 1 1 calc R U . A 1
N8 N 0.2826(4) -0.0363(3) 0.7708(3) 0.0423(11) Uani 1 1 d . . . A 1
N9 N 0.3286(3) -0.0148(3) 0.9209(3) 0.0442(12) Uani 1 1 d . . . A 1
H9 H 0.3769 0.0255 0.9205 0.053 Uiso 1 1 calc R U . A 1
N10 N 0.3741(3) 0.0592(3) 1.0738(3) 0.0403(11) Uani 1 1 d . . . A 1
H10A H 0.3637 0.0638 1.1273 0.048 Uiso 1 1 calc R U . A 1
N11 N 0.4133(4) 0.1497(3) 0.7954(3) 0.0464(12) Uani 1 1 d . . . A 1
O1 O 0.0447(3) 0.3003(3) 0.9029(3) 0.0521(10) Uani 1 1 d . . . A 1
O2 O 0.0298(3) 0.1158(3) 1.0623(3) 0.0468(10) Uani 1 1 d . . . A 1
O3 O 0.4806(3) 0.1155(3) 0.9967(3) 0.0529(11) Uani 1 1 d . . . A 1
S1 S 0.32512(14) 0.49794(13) 0.93574(12) 0.0647(5) Uani 1 1 d . . . A 1
S2 S 0.27454(11) 0.20250(10) 0.92832(9) 0.0382(3) Uani 1 1 d . . . A 1
S3 S 0.21784(12) -0.07158(12) 1.02610(11) 0.0554(4) Uani 1 1 d . . . A 1
Ni1 Ni 0.26349(5) 0.11688(5) 0.77470(4) 0.0387(2) Uani 1 1 d . . . A 1
C45 C 0.3683(5) 0.4408(5) 0.1565(4) 0.0563(17) Uani 1 1 d . . . B 1
C46 C 0.4376(6) 0.5284(6) 0.1742(7) 0.087(2) Uani 1 1 d . . . B 1
H46A H 0.4042 0.5757 0.1551 0.130 Uiso 1 1 calc R U . B 1
H46B H 0.4908 0.5125 0.1414 0.130 Uiso 1 1 calc R U . B 1
H46C H 0.4630 0.5543 0.2375 0.130 Uiso 1 1 calc R U . B 1
N12 N 0.3156(4) 0.3757(4) 0.1437(4) 0.0642(15) Uani 1 1 d . . . B 1
C47 C 0.8014(6) 0.2945(6) 0.8105(7) 0.084(3) Uani 1 1 d . . . C 1
C48 C 0.8339(5) 0.2009(5) 0.7736(5) 0.074(2) Uani 1 1 d . . . C 1
H48A H 0.9027 0.2092 0.7708 0.111 Uiso 1 1 calc R U . C 1
H48B H 0.7976 0.1691 0.7141 0.111 Uiso 1 1 calc R U . C 1
H48C H 0.8229 0.1622 0.8115 0.111 Uiso 1 1 calc R U . C 1
N13 N 0.7764(7) 0.3663(6) 0.8411(8) 0.140(4) Uani 1 1 d . . . C 1
C49 C 0.4313(11) 0.7658(10) 0.3722(11) 0.133(10) Uani 0.601(12) 1 d D . P D 1
C50 C 0.3852(12) 0.7939(12) 0.4507(10) 0.102(6) Uani 0.601(12) 1 d D . P D 1
H50A H 0.3463 0.7386 0.4546 0.153 Uiso 0.601(12) 1 calc R U P D 1
H50B H 0.3437 0.8425 0.4465 0.153 Uiso 0.601(12) 1 calc R U P D 1
H50C H 0.4347 0.8194 0.5036 0.153 Uiso 0.601(12) 1 calc R U P D 1
N14 N 0.461(3) 0.728(2) 0.3095(17) 0.284(19) Uani 0.601(12) 1 d D . P D 1
C51 C 0.1013(11) 0.5258(10) 0.5444(9) 0.063(4) Uani 0.502(8) 1 d D . P E 1
C52 C -0.0068(13) 0.501(4) 0.519(2) 0.105(10) Uani 0.502(8) 1 d D U P E 1
H52A H -0.0378 0.5386 0.5668 0.157 Uiso 0.502(8) 1 calc R U P E 1
H52B H -0.0241 0.4337 0.5092 0.157 Uiso 0.502(8) 1 calc R U P E 1
H52C H -0.0286 0.5157 0.4648 0.157 Uiso 0.502(8) 1 calc R U P E 1
N15 N 0.1723(11) 0.5446(9) 0.5922(10) 0.089(4) Uani 0.502(8) 1 d D U P E 1
C53 C 0.2296(15) 0.5463(13) 0.4546(11) 0.098(5) Uani 0.498(8) 1 d D U P E 2
C54 C 0.2344(17) 0.5305(13) 0.3601(11) 0.114(6) Uani 0.498(8) 1 d D U P E 2
H54A H 0.3006 0.5232 0.3502 0.171 Uiso 0.498(8) 1 calc R U P E 2
H54B H 0.2138 0.5849 0.3438 0.171 Uiso 0.498(8) 1 calc R U P E 2
H54C H 0.1918 0.4731 0.3239 0.171 Uiso 0.498(8) 1 calc R U P E 2
N16 N 0.2323(13) 0.5568(10) 0.5270(10) 0.102(5) Uani 0.498(8) 1 d D U P E 2
Cl1 Cl 0.37621(13) 0.03250(12) 0.35132(11) 0.0601(5) Uani 1 1 d . . . F 1
O4 O 0.3322(4) 0.0244(4) 0.2610(3) 0.0829(16) Uani 1 1 d . . . F 1
O5 O 0.4663(5) -0.0038(5) 0.3491(4) 0.114(2) Uani 1 1 d . . . F 1
O6 O 0.3925(5) 0.1328(4) 0.4064(4) 0.0940(18) Uani 1 1 d . . . F 1
O7 O 0.3099(4) -0.0165(4) 0.3887(3) 0.0889(17) Uani 1 1 d . . . F 1
Cl2 Cl 0.97041(13) 0.25374(11) 0.59124(10) 0.0532(4) Uani 0.524(8) 1 d . . P G
1
O8 O 1.0106(13) 0.2821(12) 0.6835(9) 0.088(5) Uani 0.524(8) 1 d . U P G 1
O9 O 0.9148(9) 0.1601(7) 0.5632(8) 0.095(3) Uani 0.524(8) 1 d . U P G 1
O11 O 1.0484(10) 0.2458(10) 0.5400(8) 0.104(4) Uani 0.524(8) 1 d . U P G 1
O10 O 0.9026(12) 0.3175(10) 0.5850(10) 0.120(4) Uani 0.524(8) 1 d . U P G 1
Cl2A Cl 0.97041(13) 0.25374(11) 0.59124(10) 0.0532(4) Uani 0.476(8) 1 d D U P G
2
O8A O 1.0175(10) 0.2455(9) 0.6742(6) 0.054(3) Uani 0.476(8) 1 d D U P G 2
O9A O 0.9941(9) 0.1797(7) 0.5183(6) 0.089(4) Uani 0.476(8) 1 d D U P G 2
O11A O 1.0010(9) 0.3452(6) 0.5834(8) 0.104(4) Uani 0.476(8) 1 d D U P G 2
O10A O 0.8659(5) 0.2429(10) 0.5880(7) 0.094(4) Uani 0.476(8) 1 d D U P G 2
O12 O 0.4389(16) 0.6386(17) 0.4268(11) 0.171(10) Uani 0.399(12) 1 d . U P D 2
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
N1 C1 C2 112.6(5) . .
N2 C2 C3 121.8(5) . .
N2 C2 C1 116.3(5) . .
C3 C2 C1 121.7(5) . .
C2 C3 C4 119.3(6) . .
C5 C4 C3 119.5(6) . .
C4 C5 C6 118.8(5) . .
N2 C6 N3 122.2(5) . .
N2 C6 C5 122.7(5) . .
N3 C6 C5 115.1(5) . .
N3 C7 N4 115.3(4) . .
N3 C7 S2 128.8(4) . .
N4 C7 S2 115.8(4) . .
O2 C8 N4 121.8(5) . .
O2 C8 C9 122.5(5) . .
N4 C8 C9 115.7(5) . .
C14 C9 C10 118.9(5) . .
C14 C9 C8 123.8(5) . .
C10 C9 C8 117.0(6) . .
C11 C10 C9 120.2(6) . .
C10 C11 C12 120.1(6) . .
C11 C12 C13 120.6(6) . .
C14 C13 C12 119.5(7) . .
C13 C14 C9 120.7(6) . .
N1 C15 C16 109.3(5) . .
N5 C16 C17 122.6(6) . .
N5 C16 C15 116.5(5) . .
C17 C16 C15 120.9(5) . .
C18 C17 C16 119.6(6) . .
C17 C18 C19 118.7(6) . .
C20 C19 C18 119.4(6) . .
N5 C20 C19 122.5(5) . .
N5 C20 N6 115.7(4) . .
C19 C20 N6 121.7(5) . .
N6 C21 N7 115.6(5) . .
N6 C21 S1 126.2(5) . .
N7 C21 S1 118.1(5) . .
O1 C22 N7 122.4(5) . .
O1 C22 C23 122.2(5) . .
N7 C22 C23 115.4(5) . .
C24 C23 C28 117.2(7) . .
C24 C23 C22 125.9(6) . .
C28 C23 C22 116.9(6) . .
C23 C24 C25 123.2(9) . .
C26 C25 C24 119.5(11) . .
C25 C26 C27 121.1(9) . .
C26 C27 C28 121.2(8) . .
C23 C28 C27 117.5(8) . .
C30 C29 N1 110.9(4) . .
N8 C30 C31 121.5(5) . .
N8 C30 C29 115.5(5) . .
C31 C30 C29 122.6(5) . .
C32 C31 C30 118.2(6) . .
C33 C32 C31 120.8(6) . .
C32 C33 C34 117.6(6) . .
N8 C34 C33 123.3(6) . .
N8 C34 N9 113.8(5) . .
C33 C34 N9 122.4(5) . .
N9 C35 N10 114.0(5) . .
N9 C35 S3 126.8(5) . .
N10 C35 S3 119.2(4) . .
O3 C36 N10 122.1(6) . .
O3 C36 C37 121.3(6) . .
N10 C36 C37 116.5(5) . .
C38 C37 C42 119.2(7) . .
C38 C37 C36 123.7(6) . .
C42 C37 C36 117.1(6) . .
C37 C38 C39 120.4(7) . .
C40 C39 C38 119.4(8) . .
C41 C40 C39 119.8(8) . .
C40 C41 C42 121.3(7) . .
C41 C42 C37 119.8(7) . .
N11 C43 C44 179.5(8) . .
C15 N1 C1 112.4(5) . .
C15 N1 C29 109.9(4) . .
C1 N1 C29 111.3(5) . .
C15 N1 Ni1 107.1(3) . .
C1 N1 Ni1 105.2(3) . .
C29 N1 Ni1 110.8(3) . .
C6 N2 C2 117.8(5) . .
C6 N2 Ni1 130.2(4) . .
C2 N2 Ni1 111.0(3) . .
C7 N3 C6 133.6(5) . .
C8 N4 C7 127.6(5) . .
C16 N5 C20 117.1(4) . .
C16 N5 Ni1 109.4(4) . .
C20 N5 Ni1 132.8(3) . .
C21 N6 C20 125.6(5) . .
C22 N7 C21 127.4(5) . .
C34 N8 C30 118.4(5) . .
C34 N8 Ni1 129.5(4) . .
C30 N8 Ni1 107.1(3) . .
C35 N9 C34 129.9(5) . .
C36 N10 C35 128.0(5) . .
C43 N11 Ni1 165.9(5) . .
C7 S2 Ni1 107.35(19) . .
N11 Ni1 N2 173.41(17) . .
N11 Ni1 N1 97.57(19) . .
N2 Ni1 N1 84.30(18) . .
N11 Ni1 N5 86.58(18) . .
N2 Ni1 N5 100.01(17) . .
N1 Ni1 N5 76.64(17) . .
N11 Ni1 N8 89.60(18) . .
N2 Ni1 N8 84.47(17) . .
N1 Ni1 N8 80.25(17) . .
N5 Ni1 N8 155.85(17) . .
N11 Ni1 S2 85.98(14) . .
N2 Ni1 S2 92.67(12) . .
N1 Ni1 S2 174.25(14) . .
N5 Ni1 S2 99.15(12) . .
N8 Ni1 S2 104.37(12) . .
N12 C45 C46 179.2(8) . .
N13 C47 C48 178.1(10) . .
N14 C49 C50 168(2) . .
N15 C51 C52 179(2) . 2_566
N15 C51 C52 154.5(17) . .
C52 C51 C52 25(2) 2_566 .
N16 C53 C54 175(2) . .
O5 Cl1 O7 112.9(4) . .
O5 Cl1 O4 109.0(4) . .
O7 Cl1 O4 108.9(3) . .
O5 Cl1 O6 108.8(4) . .
O7 Cl1 O6 107.5(3) . .
O4 Cl1 O6 109.6(3) . .
O10 Cl2 O8 104.8(9) . .
O10 Cl2 O11 120.0(9) . .
O8 Cl2 O11 109.0(10) . .
O10 Cl2 O9 105.8(9) . .
O8 Cl2 O9 110.6(8) . .
O11 Cl2 O9 106.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.484(8) .
C1 C2 1.491(8) .
C2 N2 1.371(7) .
C2 C3 1.379(8) .
C3 C4 1.386(8) .
C4 C5 1.354(8) .
C5 C6 1.411(8) .
C6 N2 1.325(6) .
C6 N3 1.387(7) .
C7 N3 1.329(7) .
C7 N4 1.399(6) .
C7 S2 1.669(5) .
C8 O2 1.222(6) .
C8 N4 1.391(7) .
C8 C9 1.489(8) .
C9 C14 1.388(9) .
C9 C10 1.396(8) .
C10 C11 1.369(8) .
C11 C12 1.373(9) .
C12 C13 1.380(9) .
C13 C14 1.373(8) .
C15 N1 1.472(7) .
C15 C16 1.525(8) .
C16 N5 1.347(7) .
C16 C17 1.369(8) .
C17 C18 1.362(9) .
C18 C19 1.377(8) .
C19 C20 1.366(8) .
C20 N5 1.350(7) .
C20 N6 1.412(7) .
C21 N6 1.334(7) .
C21 N7 1.390(7) .
C21 S1 1.659(6) .
C22 O1 1.229(7) .
C22 N7 1.389(7) .
C22 C23 1.501(8) .
C23 C24 1.323(11) .
C23 C28 1.389(5) .
C24 C25 1.389(11) .
C25 C26 1.287(13) .
C26 C27 1.317(13) .
C27 C28 1.419(11) .
C29 C30 1.482(8) .
C29 N1 1.487(7) .
C30 N8 1.364(7) .
C30 C31 1.380(8) .
C31 C32 1.370(9) .
C32 C33 1.367(10) .
C33 C34 1.383(8) .
C34 N8 1.314(7) .
C34 N9 1.416(7) .
C35 N9 1.336(7) .
C35 N10 1.405(7) .
C35 S3 1.651(6) .
C36 O3 1.226(7) .
C36 N10 1.394(7) .
C36 C37 1.479(9) .
C37 C38 1.371(9) .
C37 C42 1.390(8) .
C38 C39 1.386(10) .
C39 C40 1.377(11) .
C40 C41 1.359(11) .
C41 C42 1.359(10) .
C43 N11 1.131(8) .
C43 C44 1.459(10) .
N1 Ni1 2.076(4) .
N2 Ni1 2.056(5) .
N5 Ni1 2.218(4) .
N8 Ni1 2.261(4) .
N11 Ni1 2.051(6) .
S2 Ni1 2.3440(15) .
C45 N12 1.104(7) .
C45 C46 1.471(10) .
C47 N13 1.117(10) .
C47 C48 1.448(11) .
C49 N14 1.123(8) .
C49 C50 1.436(8) .
C51 N15 1.115(8) .
C51 C52 1.48(3) 2_566
C51 C52 1.482(9) .
C53 N16 1.102(8) .
C53 C54 1.450(8) .
Cl1 O5 1.393(6) .
Cl1 O7 1.419(5) .
Cl1 O4 1.440(5) .
Cl1 O6 1.443(5) .
Cl2 O10 1.389(12) .
Cl2 O8 1.407(14) .
Cl2 O11 1.426(10) .
Cl2 O9 1.430(9) .
