#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303168.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_4303168
loop_
_publ_author_name
'Dimitri Coucouvanis'
'Alok R. Paital'
'Qinwei Zhang'
'Nicolai Lehnert'
'Reinhart Ahlrichs'
'Karin Fink'
'Dieter Fenske'
'Annie K. Powell'
'Yanhua Lan'
_publ_contact_author_address
;Department of Chemistry
University of Michigan
Ann Arbor-48109
USA
;
_publ_contact_author_email       dcouc@umich.edu
_publ_contact_author_name        'Dimitri Coucouvanis'
_publ_contact_author_phone       734-764-7339
_publ_section_title
;
Synthesis, Electronic Structure, and Structural Characterization of the
New, "Non-Innocent" 4,5-Dithio-Catecholate Ligand, Its Metal Complexes,
and Their Oxidized 4,5-Dithio-o-quinone Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8830
_journal_page_last               8844
_journal_paper_doi               10.1021/ic901002y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C84 H68 Br2 Ni O4 P3 S4'
_chemical_formula_weight         1581.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3511(14)
_cell_length_b                   14.3261(11)
_cell_length_c                   27.677(2)
_cell_measurement_temperature    85(2)
_cell_volume                     7265.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85309
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+8.7231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                6756
_reflns_number_total             7609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901002y_si_001_3.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7265.1(10)
_cod_database_code               4303168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H5 H 0.440(3) 0.393(3) 0.0832(17) 0.076(17) Uiso 1 1 d . . .
H10 H 1.069(3) 0.617(3) 0.4205(18) 0.081(17) Uiso 1 1 d . . .
H4 H 0.556(2) 0.524(3) 0.0323(17) 0.12(2) Uiso 1 1 d D . .
H11 H 0.957(3) 0.461(3) 0.4646(19) 0.14(2) Uiso 1 1 d D . .
Ni1 Ni 0.75885(2) 0.49232(3) 0.247756(14) 0.02747(13) Uani 1 1 d . . .
P1 P 0.49505(4) 0.55332(6) 0.38958(3) 0.0227(2) Uani 1 1 d . . .
S4 S 0.85657(5) 0.57612(6) 0.25222(3) 0.0322(2) Uani 1 1 d . . .
S2 S 0.73519(5) 0.55052(6) 0.17771(3) 0.0366(2) Uani 1 1 d . . .
S1 S 0.65950(4) 0.41162(6) 0.24429(3) 0.0277(2) Uani 1 1 d . . .
S3 S 0.78408(5) 0.43083(6) 0.31691(3) 0.0305(2) Uani 1 1 d . . .
O1 O 0.45573(13) 0.37937(17) 0.11191(10) 0.0380(6) Uani 1 1 d . . .
C31 C 0.43134(17) 0.6157(2) 0.42440(11) 0.0261(8) Uani 1 1 d . . .
O2 O 0.52749(13) 0.49052(17) 0.04967(9) 0.0401(6) Uani 1 1 d D . .
C6 C 0.55211(17) 0.3974(2) 0.17105(12) 0.0267(8) Uani 1 1 d . . .
H6 H 0.5270 0.3570 0.1917 0.032 Uiso 1 1 calc R . .
C4 C 0.55986(19) 0.4757(2) 0.09464(12) 0.0299(9) Uani 1 1 d . . .
O4 O 1.04917(14) 0.62916(17) 0.38945(11) 0.0458(7) Uani 1 1 d . . .
C24 C 0.61017(18) 0.6291(2) 0.44667(12) 0.0308(8) Uani 1 1 d . . .
H24 H 0.5779 0.6783 0.4540 0.037 Uiso 1 1 calc R . .
C2 C 0.65555(18) 0.4951(2) 0.15619(12) 0.0297(8) Uani 1 1 d . . .
C13 C 0.48959(16) 0.5998(2) 0.32933(11) 0.0214(7) Uani 1 1 d . . .
C36 C 0.37161(17) 0.5706(2) 0.44243(12) 0.0312(8) Uani 1 1 d . . .
H36 H 0.3661 0.5051 0.4384 0.037 Uiso 1 1 calc R . .
C17 C 0.41817(18) 0.6698(2) 0.26360(12) 0.0314(8) Uani 1 1 d . . .
H17 H 0.3747 0.6996 0.2514 0.038 Uiso 1 1 calc R . .
C5 C 0.52177(18) 0.4183(2) 0.12583(12) 0.0286(8) Uani 1 1 d . . .
C12 C 0.89281(18) 0.4698(2) 0.38536(13) 0.0327(9) Uani 1 1 d . . .
H12 H 0.8708 0.4245 0.4050 0.039 Uiso 1 1 calc R . .
C15 C 0.53753(18) 0.6096(2) 0.25068(12) 0.0288(8) Uani 1 1 d . . .
H15 H 0.5756 0.5982 0.2295 0.035 Uiso 1 1 calc R . .
C14 C 0.54581(17) 0.5832(2) 0.29868(11) 0.0237(8) Uani 1 1 d . . .
H14 H 0.5896 0.5539 0.3107 0.028 Uiso 1 1 calc R . .
C32 C 0.43876(18) 0.7119(2) 0.43052(12) 0.0331(9) Uani 1 1 d . . .
H32 H 0.4786 0.7436 0.4175 0.040 Uiso 1 1 calc R . .
C30 C 0.44131(17) 0.3954(2) 0.34328(13) 0.0312(9) Uani 1 1 d . . .
H30 H 0.4365 0.4329 0.3150 0.037 Uiso 1 1 calc R . .
C8 C 0.89529(18) 0.5544(2) 0.30972(12) 0.0305(8) Uani 1 1 d . . .
C19 C 0.58641(16) 0.5571(2) 0.41620(11) 0.0226(8) Uani 1 1 d . . .
C35 C 0.32019(19) 0.6208(3) 0.46618(13) 0.0389(9) Uani 1 1 d . . .
H35 H 0.2788 0.5901 0.4779 0.047 Uiso 1 1 calc R . .
C25 C 0.46917(16) 0.4326(2) 0.38629(12) 0.0248(8) Uani 1 1 d . . .
C16 C 0.47385(18) 0.6524(2) 0.23348(12) 0.0307(8) Uani 1 1 d . . .
H16 H 0.4684 0.6701 0.2004 0.037 Uiso 1 1 calc R . .
C21 C 0.70458(18) 0.4860(2) 0.42602(12) 0.0315(9) Uani 1 1 d . . .
H21 H 0.7371 0.4368 0.4192 0.038 Uiso 1 1 calc R . .
C29 C 0.42022(18) 0.3021(2) 0.34192(15) 0.0413(10) Uani 1 1 d . . .
H29 H 0.4012 0.2752 0.3125 0.050 Uiso 1 1 calc R . .
C22 C 0.72765(18) 0.5571(2) 0.45601(12) 0.0310(8) Uani 1 1 d . . .
H22 H 0.7762 0.5572 0.4698 0.037 Uiso 1 1 calc R . .
C18 C 0.42592(17) 0.6436(2) 0.31180(12) 0.0284(8) Uani 1 1 d . . .
H18 H 0.3878 0.6555 0.3328 0.034 Uiso 1 1 calc R . .
C28 C 0.42701(18) 0.2489(2) 0.38330(17) 0.0442(11) Uani 1 1 d . . .
H28 H 0.4120 0.1854 0.3822 0.053 Uiso 1 1 calc R . .
C23 C 0.68087(19) 0.6287(2) 0.46633(13) 0.0354(9) Uani 1 1 d . . .
H23 H 0.6974 0.6781 0.4871 0.042 Uiso 1 1 calc R . .
C11 C 0.95439(19) 0.5156(2) 0.40278(13) 0.0332(9) Uani 1 1 d . . .
O3 O 0.98469(14) 0.50088(19) 0.44810(10) 0.0507(7) Uani 1 1 d D . .
C1 C 0.61940(18) 0.4350(2) 0.18690(11) 0.0270(8) Uani 1 1 d . . .
C33 C 0.3881(2) 0.7610(2) 0.45555(13) 0.0403(9) Uani 1 1 d . . .
H33 H 0.3941 0.8262 0.4608 0.048 Uiso 1 1 calc R . .
C20 C 0.63436(18) 0.4854(2) 0.40568(12) 0.0303(8) Uani 1 1 d . . .
H20 H 0.6187 0.4362 0.3845 0.036 Uiso 1 1 calc R . .
C34 C 0.3290(2) 0.7153(3) 0.47285(13) 0.0441(10) Uani 1 1 d . . .
H34 H 0.2938 0.7494 0.4896 0.053 Uiso 1 1 calc R . .
C3 C 0.62576(19) 0.5128(2) 0.10971(12) 0.0301(8) Uani 1 1 d . . .
H3 H 0.6515 0.5510 0.0883 0.036 Uiso 1 1 calc R . .
C10 C 0.98799(18) 0.5811(2) 0.37347(13) 0.0322(9) Uani 1 1 d . . .
C27 C 0.4551(2) 0.2858(2) 0.42628(15) 0.0410(10) Uani 1 1 d . . .
H27 H 0.4595 0.2482 0.4546 0.049 Uiso 1 1 calc R . .
C26 C 0.47692(18) 0.3777(2) 0.42783(13) 0.0339(9) Uani 1 1 d . . .
H26 H 0.4972 0.4036 0.4572 0.041 Uiso 1 1 calc R . .
C7 C 0.86238(18) 0.4888(2) 0.33948(12) 0.0291(8) Uani 1 1 d . . .
C9 C 0.95918(18) 0.5990(2) 0.32765(13) 0.0319(9) Uani 1 1 d . . .
H9 H 0.9829 0.6422 0.3077 0.038 Uiso 1 1 calc R . .
P3 P 0.15455(5) 0.54760(6) 0.06274(3) 0.0270(2) Uani 1 1 d . . .
C73 C 0.14500(17) 0.5562(2) -0.00206(11) 0.0279(8) Uani 1 1 d . . .
C72 C 0.0936(2) 0.3730(2) 0.06218(13) 0.0365(9) Uani 1 1 d . . .
H72 H 0.0520 0.4030 0.0473 0.044 Uiso 1 1 calc R . .
C66 C 0.30226(19) 0.5812(2) 0.06149(12) 0.0337(9) Uani 1 1 d . . .
H66 H 0.3015 0.5364 0.0361 0.040 Uiso 1 1 calc R . .
C61 C 0.23802(18) 0.6033(2) 0.08352(11) 0.0280(8) Uani 1 1 d . . .
C79 C 0.08133(17) 0.6019(2) 0.09266(12) 0.0280(8) Uani 1 1 d . . .
C68 C 0.2164(2) 0.3810(2) 0.09784(12) 0.0366(9) Uani 1 1 d . . .
H68 H 0.2587 0.4160 0.1074 0.044 Uiso 1 1 calc R . .
C84 C 0.0606(2) 0.6927(3) 0.08332(16) 0.0625(13) Uani 1 1 d . . .
H84 H 0.0826 0.7266 0.0585 0.075 Uiso 1 1 calc R . .
C81 C -0.0031(2) 0.5984(3) 0.15554(15) 0.0564(12) Uani 1 1 d . . .
H81 H -0.0247 0.5654 0.1809 0.068 Uiso 1 1 calc R . .
C62 C 0.24001(19) 0.6695(2) 0.12030(12) 0.0372(9) Uani 1 1 d . . .
H62 H 0.1967 0.6847 0.1359 0.045 Uiso 1 1 calc R . .
C76 C 0.1380(2) 0.5709(3) -0.10163(13) 0.0420(10) Uani 1 1 d . . .
H76 H 0.1363 0.5758 -0.1359 0.050 Uiso 1 1 calc R . .
C70 C 0.1536(2) 0.2342(2) 0.09125(13) 0.0418(10) Uani 1 1 d . . .
H70 H 0.1530 0.1688 0.0967 0.050 Uiso 1 1 calc R . .
C69 C 0.2148(2) 0.2850(2) 0.10501(13) 0.0414(10) Uani 1 1 d . . .
H69 H 0.2564 0.2543 0.1195 0.050 Uiso 1 1 calc R . .
C64 C 0.36798(19) 0.6912(3) 0.11227(13) 0.0375(9) Uani 1 1 d . . .
H64 H 0.4123 0.7222 0.1218 0.045 Uiso 1 1 calc R . .
C67 C 0.15522(18) 0.4253(2) 0.07651(11) 0.0283(8) Uani 1 1 d . . .
C80 C 0.0492(2) 0.5556(3) 0.12947(13) 0.0462(11) Uani 1 1 d . . .
H80 H 0.0634 0.4933 0.1370 0.055 Uiso 1 1 calc R . .
C78 C 0.1270(3) 0.6377(3) -0.02466(15) 0.0851(19) Uani 1 1 d . . .
H78 H 0.1166 0.6910 -0.0058 0.102 Uiso 1 1 calc R . .
C63 C 0.30493(19) 0.7132(3) 0.13418(13) 0.0413(10) Uani 1 1 d . . .
H63 H 0.3059 0.7588 0.1591 0.050 Uiso 1 1 calc R . .
C74 C 0.1584(3) 0.4814(3) -0.03018(14) 0.0747(16) Uani 1 1 d . . .
H74 H 0.1701 0.4230 -0.0155 0.090 Uiso 1 1 calc R . .
C77 C 0.1236(3) 0.6449(3) -0.07439(15) 0.0757(16) Uani 1 1 d . . .
H77 H 0.1109 0.7027 -0.0894 0.091 Uiso 1 1 calc R . .
C83 C 0.0082(2) 0.7348(3) 0.10989(17) 0.0641(13) Uani 1 1 d . . .
H83 H -0.0054 0.7977 0.1033 0.077 Uiso 1 1 calc R . .
C75 C 0.1552(3) 0.4889(3) -0.07966(15) 0.0864(19) Uani 1 1 d . . .
H75 H 0.1652 0.4358 -0.0987 0.104 Uiso 1 1 calc R . .
C65 C 0.36712(19) 0.6241(3) 0.07634(13) 0.0383(9) Uani 1 1 d . . .
H65 H 0.4111 0.6075 0.0619 0.046 Uiso 1 1 calc R . .
C82 C -0.02398(19) 0.6870(3) 0.14527(15) 0.0457(10) Uani 1 1 d . . .
H82 H -0.0610 0.7157 0.1628 0.055 Uiso 1 1 calc R . .
C71 C 0.0929(2) 0.2775(3) 0.06953(13) 0.0428(10) Uani 1 1 d . . .
H71 H 0.0510 0.2419 0.0597 0.051 Uiso 1 1 calc R . .
Br2 Br 0.870396(18) 0.37856(2) 0.504721(13) 0.03595(12) Uani 1 1 d . . .
Br1 Br 0.365859(18) 0.37104(2) 0.007774(11) 0.02928(11) Uani 1 1 d . . .
P2 P 0.18338(4) 0.42344(6) 0.29624(3) 0.0259(2) Uani 1 1 d . . .
C42 C 0.25687(17) 0.2849(2) 0.25000(11) 0.0279(8) Uani 1 1 d . . .
H42 H 0.2214 0.2439 0.2619 0.033 Uiso 1 1 calc R . .
C58 C -0.02932(17) 0.3390(2) 0.21382(12) 0.0295(8) Uani 1 1 d . . .
H58 H -0.0733 0.3203 0.1969 0.035 Uiso 1 1 calc R . .
C56 C 0.09973(18) 0.3633(2) 0.21551(12) 0.0318(9) Uani 1 1 d . . .
H56 H 0.1442 0.3621 0.1995 0.038 Uiso 1 1 calc R . .
C50 C 0.14401(18) 0.4165(2) 0.39106(12) 0.0304(8) Uani 1 1 d . . .
H50 H 0.1168 0.4715 0.3835 0.036 Uiso 1 1 calc R . .
C60 C 0.03381(17) 0.3938(2) 0.28617(12) 0.0302(8) Uani 1 1 d . . .
H60 H 0.0329 0.4136 0.3189 0.036 Uiso 1 1 calc R . .
C41 C 0.30948(17) 0.2508(2) 0.22072(12) 0.0309(8) Uani 1 1 d . . .
H41 H 0.3104 0.1862 0.2128 0.037 Uiso 1 1 calc R . .
C37 C 0.25587(16) 0.3797(2) 0.26205(12) 0.0266(8) Uani 1 1 d . . .
C55 C 0.09943(17) 0.3913(2) 0.26357(11) 0.0254(8) Uani 1 1 d . . .
C51 C 0.14212(19) 0.3771(2) 0.43657(13) 0.0352(9) Uani 1 1 d . . .
H51 H 0.1133 0.4048 0.4602 0.042 Uiso 1 1 calc R . .
C57 C 0.03531(18) 0.3374(2) 0.19100(12) 0.0317(9) Uani 1 1 d . . .
H57 H 0.0357 0.3183 0.1581 0.038 Uiso 1 1 calc R . .
C38 C 0.30816(17) 0.4393(2) 0.24425(12) 0.0313(9) Uani 1 1 d . . .
H38 H 0.3081 0.5037 0.2525 0.038 Uiso 1 1 calc R . .
C59 C -0.03022(18) 0.3676(2) 0.26104(13) 0.0333(9) Uani 1 1 d . . .
H59 H -0.0751 0.3695 0.2766 0.040 Uiso 1 1 calc R . .
C45 C 0.23611(19) 0.6852(3) 0.34248(17) 0.0505(11) Uani 1 1 d . . .
H45 H 0.2577 0.7139 0.3707 0.061 Uiso 1 1 calc R . .
C43 C 0.19157(17) 0.5481(2) 0.30062(13) 0.0313(9) Uani 1 1 d . . .
C54 C 0.22655(17) 0.2956(2) 0.36799(12) 0.0299(8) Uani 1 1 d . . .
H54 H 0.2552 0.2671 0.3445 0.036 Uiso 1 1 calc R . .
C40 C 0.36066(17) 0.3107(2) 0.20293(13) 0.0346(9) Uani 1 1 d . . .
H40 H 0.3964 0.2872 0.1826 0.042 Uiso 1 1 calc R . .
C39 C 0.36021(17) 0.4045(2) 0.21452(13) 0.0341(9) Uani 1 1 d . . .
H39 H 0.3956 0.4451 0.2021 0.041 Uiso 1 1 calc R . .
C44 C 0.22470(18) 0.5901(2) 0.34147(15) 0.0412(10) Uani 1 1 d . . .
H44 H 0.2395 0.5531 0.3688 0.049 Uiso 1 1 calc R . .
C53 C 0.22496(18) 0.2581(2) 0.41389(12) 0.0320(8) Uani 1 1 d . . .
H53 H 0.2536 0.2046 0.4222 0.038 Uiso 1 1 calc R . .
C52 C 0.18216(18) 0.2977(2) 0.44762(12) 0.0331(9) Uani 1 1 d . . .
H52 H 0.1802 0.2702 0.4788 0.040 Uiso 1 1 calc R . .
C49 C 0.18594(16) 0.3753(2) 0.35626(11) 0.0245(8) Uani 1 1 d . . .
C48 C 0.1700(2) 0.6021(3) 0.26070(14) 0.0434(10) Uani 1 1 d . . .
H48 H 0.1462 0.5742 0.2330 0.052 Uiso 1 1 calc R . .
C46 C 0.2164(2) 0.7381(3) 0.30287(19) 0.0540(12) Uani 1 1 d . . .
H46 H 0.2254 0.8034 0.3035 0.065 Uiso 1 1 calc R . .
C47 C 0.1837(2) 0.6979(3) 0.26193(17) 0.0523(12) Uani 1 1 d . . .
H47 H 0.1705 0.7354 0.2345 0.063 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S3 178.36(4) . . ?
S2 Ni1 S4 87.77(4) . . ?
S3 Ni1 S4 92.29(4) . . ?
S2 Ni1 S1 92.31(4) . . ?
S3 Ni1 S1 87.68(3) . . ?
S4 Ni1 S1 178.38(4) . . ?
C13 P1 C25 108.03(15) . . ?
C13 P1 C19 111.91(14) . . ?
C25 P1 C19 106.79(15) . . ?
C13 P1 C31 108.06(14) . . ?
C25 P1 C31 109.21(14) . . ?
C19 P1 C31 112.71(15) . . ?
C8 S4 Ni1 104.48(12) . . ?
C2 S2 Ni1 104.94(11) . . ?
C1 S1 Ni1 104.50(11) . . ?
C7 S3 Ni1 104.97(12) . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 P1 120.8(2) . . ?
C32 C31 P1 119.7(2) . . ?
C5 C6 C1 120.6(3) . . ?
C3 C4 O2 123.4(3) . . ?
C3 C4 C5 120.2(3) . . ?
O2 C4 C5 116.4(3) . . ?
C23 C24 C19 119.7(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 S2 120.8(3) . . ?
C1 C2 S2 119.3(3) . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 P1 119.7(2) . . ?
C14 C13 P1 119.9(2) . . ?
C35 C36 C31 120.1(3) . . ?
C16 C17 C18 119.6(3) . . ?
O1 C5 C6 118.3(3) . . ?
O1 C5 C4 121.9(3) . . ?
C6 C5 C4 119.8(3) . . ?
C11 C12 C7 120.7(3) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C14 C13 119.6(3) . . ?
C33 C32 C31 120.0(3) . . ?
C25 C30 C29 119.0(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 S4 122.4(3) . . ?
C7 C8 S4 119.3(3) . . ?
C24 C19 C20 119.6(3) . . ?
C24 C19 P1 121.8(2) . . ?
C20 C19 P1 118.6(2) . . ?
C34 C35 C36 119.9(3) . . ?
C30 C25 C26 120.7(3) . . ?
C30 C25 P1 120.1(2) . . ?
C26 C25 P1 119.2(3) . . ?
C17 C16 C15 120.9(3) . . ?
C22 C21 C20 120.3(3) . . ?
C28 C29 C30 119.8(4) . . ?
C21 C22 C23 120.4(3) . . ?
C17 C18 C13 119.9(3) . . ?
C29 C28 C27 121.3(3) . . ?
C22 C23 C24 120.3(3) . . ?
O3 C11 C12 122.5(3) . . ?
O3 C11 C10 117.8(3) . . ?
C12 C11 C10 119.8(3) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 S1 122.2(2) . . ?
C2 C1 S1 118.7(3) . . ?
C34 C33 C32 119.8(3) . . ?
C21 C20 C19 119.8(3) . . ?
C35 C34 C33 120.7(3) . . ?
C4 C3 C2 120.4(3) . . ?
O4 C10 C9 118.2(3) . . ?
O4 C10 C11 121.8(3) . . ?
C9 C10 C11 120.0(3) . . ?
C28 C27 C26 119.3(4) . . ?
C27 C26 C25 119.9(3) . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 S3 121.1(3) . . ?
C8 C7 S3 118.7(3) . . ?
C10 C9 C8 121.0(3) . . ?
C67 P3 C61 111.77(15) . . ?
C67 P3 C79 108.81(15) . . ?
C61 P3 C79 107.87(15) . . ?
C67 P3 C73 106.17(15) . . ?
C61 P3 C73 108.90(15) . . ?
C79 P3 C73 113.38(15) . . ?
C74 C73 C78 117.6(3) . . ?
C74 C73 P3 120.6(3) . . ?
C78 C73 P3 121.8(3) . . ?
C71 C72 C67 120.2(3) . . ?
C65 C66 C61 120.3(3) . . ?
C62 C61 C66 119.1(3) . . ?
C62 C61 P3 121.7(2) . . ?
C66 C61 P3 119.1(3) . . ?
C84 C79 C80 118.1(3) . . ?
C84 C79 P3 122.0(3) . . ?
C80 C79 P3 119.7(3) . . ?
C69 C68 C67 119.3(4) . . ?
C79 C84 C83 120.4(4) . . ?
C82 C81 C80 120.3(4) . . ?
C63 C62 C61 120.0(3) . . ?
C77 C76 C75 119.0(4) . . ?
C69 C70 C71 120.6(3) . . ?
C70 C69 C68 120.5(4) . . ?
C63 C64 C65 120.0(3) . . ?
C68 C67 C72 119.8(3) . . ?
C68 C67 P3 122.1(3) . . ?
C72 C67 P3 118.0(3) . . ?
C79 C80 C81 120.9(3) . . ?
C73 C78 C77 121.4(4) . . ?
C64 C63 C62 120.6(3) . . ?
C73 C74 C75 120.8(4) . . ?
C76 C77 C78 120.3(4) . . ?
C82 C83 C84 120.5(4) . . ?
C76 C75 C74 120.9(4) . . ?
C66 C65 C64 119.9(3) . . ?
C81 C82 C83 119.8(3) . . ?
C72 C71 C70 119.6(4) . . ?
C37 P2 C43 108.82(15) . . ?
C37 P2 C49 111.88(15) . . ?
C43 P2 C49 108.75(16) . . ?
C37 P2 C55 106.56(15) . . ?
C43 P2 C55 110.74(15) . . ?
C49 P2 C55 110.08(14) . . ?
C41 C42 C37 120.1(3) . . ?
C59 C58 C57 120.0(3) . . ?
C57 C56 C55 119.9(3) . . ?
C51 C50 C49 119.9(3) . . ?
C59 C60 C55 120.0(3) . . ?
C40 C41 C42 119.9(3) . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 P2 121.2(2) . . ?
C42 C37 P2 119.1(2) . . ?
C60 C55 C56 119.3(3) . . ?
C60 C55 P2 120.4(3) . . ?
C56 C55 P2 120.3(2) . . ?
C52 C51 C50 119.9(3) . . ?
C58 C57 C56 120.4(3) . . ?
C39 C38 C37 119.9(3) . . ?
C58 C59 C60 120.4(3) . . ?
C46 C45 C44 120.0(4) . . ?
C48 C43 C44 119.9(3) . . ?
C48 C43 P2 118.8(3) . . ?
C44 C43 P2 121.1(3) . . ?
C53 C54 C49 119.7(3) . . ?
C39 C40 C41 120.6(3) . . ?
C40 C39 C38 120.1(3) . . ?
C45 C44 C43 120.2(4) . . ?
C52 C53 C54 120.4(3) . . ?
C53 C52 C51 120.5(3) . . ?
C54 C49 C50 119.6(3) . . ?
C54 C49 P2 121.1(2) . . ?
C50 C49 P2 119.2(2) . . ?
C43 C48 C47 119.0(4) . . ?
C45 C46 C47 120.8(4) . . ?
C46 C47 C48 120.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.1328(10) . ?
Ni1 S3 2.1343(9) . ?
Ni1 S4 2.1559(9) . ?
Ni1 S1 2.1565(9) . ?
P1 C13 1.793(3) . ?
P1 C25 1.794(3) . ?
P1 C19 1.794(3) . ?
P1 C31 1.794(3) . ?
S4 C8 1.735(4) . ?
S2 C2 1.739(4) . ?
S1 C1 1.746(3) . ?
S3 C7 1.745(3) . ?
O1 C5 1.370(4) . ?
C31 C36 1.389(4) . ?
C31 C32 1.393(5) . ?
O2 C4 1.366(4) . ?
C6 C5 1.375(5) . ?
C6 C1 1.395(5) . ?
C4 C3 1.365(5) . ?
C4 C5 1.406(5) . ?
O4 C10 1.369(4) . ?
C24 C23 1.379(5) . ?
C24 C19 1.387(4) . ?
C2 C3 1.393(5) . ?
C2 C1 1.403(5) . ?
C13 C18 1.390(4) . ?
C13 C14 1.392(4) . ?
C36 C35 1.382(5) . ?
C17 C16 1.377(5) . ?
C17 C18 1.386(5) . ?
C12 C11 1.371(5) . ?
C12 C7 1.385(5) . ?
C15 C16 1.381(5) . ?
C15 C14 1.381(4) . ?
C32 C33 1.382(5) . ?
C30 C25 1.377(5) . ?
C30 C29 1.392(5) . ?
C8 C9 1.401(5) . ?
C8 C7 1.408(5) . ?
C19 C20 1.394(4) . ?
C35 C34 1.374(5) . ?
C25 C26 1.394(5) . ?
C21 C22 1.366(5) . ?
C21 C20 1.377(5) . ?
C29 C28 1.376(5) . ?
C22 C23 1.378(5) . ?
C28 C27 1.376(5) . ?
C11 O3 1.360(4) . ?
C11 C10 1.405(5) . ?
C33 C34 1.377(5) . ?
C10 C9 1.371(5) . ?
C27 C26 1.376(5) . ?
P3 C67 1.793(3) . ?
P3 C61 1.793(3) . ?
P3 C79 1.795(3) . ?
P3 C73 1.796(3) . ?
C73 C74 1.355(5) . ?
C73 C78 1.357(5) . ?
C72 C71 1.383(5) . ?
C72 C67 1.395(5) . ?
C66 C65 1.382(5) . ?
C66 C61 1.394(5) . ?
C61 C62 1.390(5) . ?
C79 C84 1.375(5) . ?
C79 C80 1.375(5) . ?
C68 C69 1.390(5) . ?
C68 C67 1.392(5) . ?
C84 C83 1.382(5) . ?
C81 C82 1.352(5) . ?
C81 C80 1.377(5) . ?
C62 C63 1.381(5) . ?
C76 C77 1.336(5) . ?
C76 C75 1.351(5) . ?
C70 C69 1.374(5) . ?
C70 C71 1.383(5) . ?
C64 C63 1.372(5) . ?
C64 C65 1.383(5) . ?
C78 C77 1.378(6) . ?
C74 C75 1.372(6) . ?
C83 C82 1.357(5) . ?
P2 C37 1.788(3) . ?
P2 C43 1.796(3) . ?
P2 C49 1.797(3) . ?
P2 C55 1.803(3) . ?
C42 C41 1.384(4) . ?
C42 C37 1.398(5) . ?
C58 C59 1.370(5) . ?
C58 C57 1.374(5) . ?
C56 C57 1.381(5) . ?
C56 C55 1.389(5) . ?
C50 C51 1.382(5) . ?
C50 C49 1.396(5) . ?
C60 C59 1.384(5) . ?
C60 C55 1.388(4) . ?
C41 C40 1.383(5) . ?
C37 C38 1.395(4) . ?
C51 C52 1.379(5) . ?
C38 C39 1.388(5) . ?
C45 C46 1.365(6) . ?
C45 C44 1.379(5) . ?
C43 C48 1.388(5) . ?
C43 C44 1.390(5) . ?
C54 C53 1.381(5) . ?
C54 C49 1.392(4) . ?
C40 C39 1.381(5) . ?
C53 C52 1.376(5) . ?
C48 C47 1.395(5) . ?
C46 C47 1.379(6) . ?
