#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316203.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_4316203
loop_
_publ_author_name
'Vlad M. Iluc'
'Carl A. Laskowski'
'Carl K. Brozek'
'Nicole D. Harrold'
'Gregory L. Hillhouse'
_publ_section_title
;
 Monomeric and Dimeric Disulfide Complexes of Nickel(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6817
_journal_page_last               6819
_journal_paper_doi               10.1021/ic101242c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C120 H92 B2 F48 Ni2 O3 P4 S2'
_chemical_formula_weight         2820.98
_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                 96.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.248(3)
_cell_length_b                   18.313(2)
_cell_length_c                   29.527(4)
_cell_measurement_temperature    100(2)
_cell_volume                     13025(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1646
_refine_ls_number_reflns         22926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                12156
_reflns_number_total             22926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101242c_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316203
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
Ni1 Ni 0.26899(3) 0.02029(4) 0.11509(2) 0.02042(18) Uani 1 1 d . . .
Ni2 Ni 0.13677(3) 0.02216(3) 0.12135(2) 0.01965(18) Uani 1 1 d . . .
P3 P 0.08137(6) 0.09658(7) 0.15141(5) 0.0204(3) Uani 1 1 d . . .
P1 P 0.32705(6) 0.08691(8) 0.15886(5) 0.0228(3) Uani 1 1 d . . .
P2 P 0.33071(6) -0.06216(8) 0.10383(5) 0.0245(4) Uani 1 1 d . . .
P4 P 0.08995(6) -0.07593(8) 0.13145(5) 0.0251(4) Uani 1 1 d . . .
S1 S 0.19332(6) -0.01288(7) 0.07187(5) 0.0221(3) Uani 1 1 d . . .
S2 S 0.19834(6) 0.09324(7) 0.09450(5) 0.0224(3) Uani 1 1 d . . .
C534 C 0.2394(2) 0.8906(3) 0.8884(2) 0.0315(15) Uani 1 1 d . . .
H53A H 0.2604 0.8527 0.8765 0.038 Uiso 1 1 calc R . .
F571 F 0.48140(14) 0.78790(19) 0.77287(12) 0.0492(10) Uani 1 1 d . . .
F572 F 0.42003(15) 0.8500(2) 0.73143(12) 0.0500(10) Uani 1 1 d . . .
C517 C 0.2552(2) 0.9808(3) 0.79281(18) 0.0206(12) Uani 1 1 d . . .
F555 F 0.44886(14) 1.19815(19) 0.95595(12) 0.0461(10) Uani 1 1 d . . .
C518 C 0.2325(2) 1.0428(3) 0.77005(18) 0.0217(13) Uani 1 1 d . . .
H51A H 0.2433 1.0896 0.7818 0.026 Uiso 1 1 calc R . .
C520 C 0.1782(2) 0.9714(3) 0.71228(19) 0.0305(14) Uani 1 1 d . . .
H52A H 0.1531 0.9680 0.6852 0.037 Uiso 1 1 calc R . .
C512 C 0.3496(2) 1.0985(3) 0.81570(18) 0.0215(13) Uani 1 1 d . . .
H51B H 0.3409 1.0813 0.7854 0.026 Uiso 1 1 calc R . .
C528 C 0.3723(2) 0.9000(3) 0.88627(19) 0.0257(14) Uani 1 1 d . . .
H52B H 0.3601 0.9200 0.9131 0.031 Uiso 1 1 calc R . .
F554 F 0.39323(18) 1.1231(2) 0.98137(12) 0.0615(12) Uani 1 1 d . . .
B1 B 0.2953(3) 0.9829(3) 0.8413(2) 0.0233(15) Uani 1 1 d . . .
C522 C 0.2373(2) 0.9142(3) 0.77370(19) 0.0277(14) Uani 1 1 d . . .
H52C H 0.2514 0.8704 0.7879 0.033 Uiso 1 1 calc R . .
C525 C 0.4097(2) 0.8408(3) 0.81033(19) 0.0250(14) Uani 1 1 d . . .
C523 C 0.3450(2) 0.9205(3) 0.84420(19) 0.0226(13) Uani 1 1 d . . .
C514 C 0.3967(2) 1.1867(3) 0.86675(19) 0.0250(13) Uani 1 1 d . . .
H51C H 0.4185 1.2296 0.8717 0.030 Uiso 1 1 calc R . .
C519 C 0.1947(2) 1.0386(3) 0.73062(19) 0.0252(14) Uani 1 1 d . . .
F573 F 0.39968(16) 0.7451(2) 0.75629(13) 0.0580(12) Uani 1 1 d . . .
C112 C 0.4135(2) 0.0597(3) 0.2273(2) 0.0337(15) Uani 1 1 d . . .
H11A H 0.3911 0.0836 0.2472 0.040 Uiso 1 1 calc R . .
C515 C 0.3784(2) 1.1491(3) 0.90297(18) 0.0239(13) Uani 1 1 d . . .
C524 C 0.3656(2) 0.8896(3) 0.80623(19) 0.0258(14) Uani 1 1 d . . .
H52D H 0.3488 0.9025 0.7766 0.031 Uiso 1 1 calc R . .
C511 C 0.3287(2) 1.0600(3) 0.85106(17) 0.0195(12) Uani 1 1 d . . .
F556 F 0.36652(16) 1.2319(2) 0.96214(13) 0.0623(12) Uani 1 1 d . . .
C12 C 0.3719(2) 0.1427(3) 0.08177(18) 0.0299(15) Uani 1 1 d . . .
H12A H 0.3808 0.1863 0.0648 0.045 Uiso 1 1 calc R . .
H12B H 0.3425 0.1150 0.0637 0.045 Uiso 1 1 calc R . .
H12C H 0.4051 0.1121 0.0877 0.045 Uiso 1 1 calc R . .
C205 C -0.0580(2) -0.0206(3) 0.18259(19) 0.0298(14) Uani 1 1 d . . .
C117 C 0.4025(2) -0.0299(3) 0.1122(2) 0.0275(14) Uani 1 1 d . . .
C21 C 0.3324(2) -0.1426(3) 0.14148(18) 0.0275(14) Uani 1 1 d . . .
H21A H 0.2987 -0.1719 0.1308 0.033 Uiso 1 1 calc R . .
C115 C 0.4820(2) -0.0016(3) 0.1681(2) 0.0326(15) Uani 1 1 d . . .
C201 C 0.0102(2) 0.0653(3) 0.15719(18) 0.0223(13) Uani 1 1 d . . .
C516 C 0.3446(2) 1.0880(3) 0.89485(18) 0.0206(13) Uani 1 1 d . . .
H51D H 0.3318 1.0640 0.9202 0.025 Uiso 1 1 calc R . .
C521 C 0.1994(2) 0.9095(3) 0.7344(2) 0.0296(14) Uani 1 1 d . . .
C206 C -0.0040(2) -0.0085(3) 0.16733(19) 0.0266(14) Uani 1 1 d . . .
C114 C 0.5025(3) 0.0162(3) 0.2133(2) 0.0395(16) Uani 1 1 d . . .
H11B H 0.5409 0.0091 0.2229 0.047 Uiso 1 1 calc R . .
C22 C 0.3279(3) -0.1236(3) 0.19158(19) 0.0355(16) Uani 1 1 d . . .
H22A H 0.3224 -0.1684 0.2086 0.053 Uiso 1 1 calc R . .
H22B H 0.2962 -0.0908 0.1934 0.053 Uiso 1 1 calc R . .
H22C H 0.3620 -0.0993 0.2047 0.053 Uiso 1 1 calc R . .
C119 C 0.4969(3) -0.0428(3) 0.0928(3) 0.0424(18) Uani 1 1 d . . .
H11C H 0.5212 -0.0508 0.0701 0.051 Uiso 1 1 calc R . .
C116 C 0.4235(2) 0.0032(3) 0.1543(2) 0.0268(14) Uani 1 1 d . . .
C14 C 0.2951(2) 0.1266(3) 0.20739(18) 0.0261(14) Uani 1 1 d . . .
H14A H 0.3260 0.1457 0.2296 0.031 Uiso 1 1 calc R . .
C207 C 0.0301(2) -0.0725(3) 0.1640(2) 0.0316(15) Uani 1 1 d . . .
C527 C 0.4171(2) 0.8510(3) 0.89099(19) 0.0270(14) Uani 1 1 d . . .
C552 C 0.3963(3) 1.1750(3) 0.9501(2) 0.0326(15) Uani 1 1 d . . .
C513 C 0.3823(2) 1.1598(3) 0.82284(19) 0.0254(14) Uani 1 1 d . . .
C113 C 0.4696(3) 0.0433(3) 0.2437(2) 0.0377(16) Uani 1 1 d . . .
H11D H 0.4836 0.0509 0.2747 0.045 Uiso 1 1 calc R . .
C529 C 0.2520(2) 0.9632(3) 0.87911(18) 0.0198(12) Uani 1 1 d . . .
C204 C -0.0959(2) 0.0373(3) 0.18359(19) 0.0295(14) Uani 1 1 d . . .
H20A H -0.1315 0.0282 0.1928 0.035 Uiso 1 1 calc R . .
C15 C 0.2660(2) 0.0663(3) 0.23160(19) 0.0329(15) Uani 1 1 d . . .
H15A H 0.2529 0.0862 0.2593 0.049 Uiso 1 1 calc R . .
H15B H 0.2921 0.0264 0.2398 0.049 Uiso 1 1 calc R . .
H15C H 0.2343 0.0479 0.2112 0.049 Uiso 1 1 calc R . .
C526 C 0.4360(2) 0.8208(3) 0.85255(19) 0.0279(14) Uani 1 1 d . . .
H52E H 0.4662 0.7874 0.8552 0.033 Uiso 1 1 calc R . .
C571 C 0.4275(3) 0.8064(4) 0.7677(2) 0.0372(16) Uani 1 1 d . . .
C118 C 0.4392(3) -0.0508(3) 0.0817(2) 0.0372(16) Uani 1 1 d . . .
H11E H 0.4252 -0.0707 0.0530 0.045 Uiso 1 1 calc R . .
C41 C 0.1348(2) -0.1490(3) 0.15910(19) 0.0298(15) Uani 1 1 d . . .
H41A H 0.1117 -0.1940 0.1606 0.036 Uiso 1 1 calc R . .
C11 C 0.3520(2) 0.1654(3) 0.12699(18) 0.0255(13) Uani 1 1 d . . .
H11F H 0.3195 0.1986 0.1194 0.031 Uiso 1 1 calc R . .
C616 C 0.9809(2) 0.4754(3) 0.17314(19) 0.0323(15) Uani 1 1 d . . .
H61A H 1.0139 0.4667 0.1931 0.039 Uiso 1 1 calc R . .
F561 F 0.12071(18) 1.1024(2) 0.69086(17) 0.0831(16) Uani 1 1 d . . .
F562 F 0.17454(18) 1.16486(19) 0.73439(13) 0.0641(12) Uani 1 1 d . . .
C614 C 0.8974(2) 0.4310(3) 0.12934(19) 0.0262(14) Uani 1 1 d . . .
H61B H 0.8744 0.3907 0.1196 0.031 Uiso 1 1 calc R . .
C615 C 0.9462(2) 0.4185(3) 0.1585(2) 0.0312(15) Uani 1 1 d . . .
C608 C 0.7661(2) 0.4279(3) 0.12502(19) 0.0274(14) Uani 1 1 d . . .
H60A H 0.7936 0.4345 0.1503 0.033 Uiso 1 1 calc R . .
C613 C 0.8816(2) 0.5011(3) 0.11424(18) 0.0221(13) Uani 1 1 d . . .
C618 C 0.9183(2) 0.5573(3) 0.12942(18) 0.0246(14) Uani 1 1 d . . .
H61C H 0.9097 0.6057 0.1196 0.029 Uiso 1 1 calc R . .
C610 C 0.6785(3) 0.3754(3) 0.0948(2) 0.0404(17) Uani 1 1 d . . .
H61D H 0.6468 0.3463 0.0983 0.048 Uiso 1 1 calc R . .
C603 C 0.7672(2) 0.7063(3) 0.0356(2) 0.0307(15) Uani 1 1 d . . .
C604 C 0.7643(2) 0.7424(3) 0.0759(2) 0.0337(15) Uani 1 1 d . . .
H60B H 0.7516 0.7914 0.0762 0.040 Uiso 1 1 calc R . .
C623 C 0.9137(3) 0.5187(3) -0.0301(2) 0.0390(16) Uani 1 1 d . . .
C619 C 0.8531(2) 0.4905(3) 0.02800(19) 0.0286(14) Uani 1 1 d . . .
C602 C 0.7874(2) 0.6357(3) 0.03535(19) 0.0270(14) Uani 1 1 d . . .
H60C H 0.7892 0.6125 0.0068 0.032 Uiso 1 1 calc R . .
C624 C 0.8870(2) 0.5387(3) 0.00709(19) 0.0334(15) Uani 1 1 d . . .
H62A H 0.8919 0.5869 0.0188 0.040 Uiso 1 1 calc R . .
C612 C 0.7313(3) 0.4501(3) 0.0487(2) 0.0367(16) Uani 1 1 d . . .
H61E H 0.7347 0.4719 0.0199 0.044 Uiso 1 1 calc R . .
C620 C 0.8475(3) 0.4205(3) 0.0095(2) 0.0461(19) Uani 1 1 d . . .
H62B H 0.8242 0.3863 0.0223 0.055 Uiso 1 1 calc R . .
C607 C 0.7737(2) 0.4608(3) 0.08394(19) 0.0252(14) Uani 1 1 d . . .
C611 C 0.6840(3) 0.4087(3) 0.0537(2) 0.0402(16) Uani 1 1 d . . .
C617 C 0.9670(2) 0.5452(3) 0.15829(18) 0.0252(14) Uani 1 1 d . . .
C531 C 0.1783(2) 0.9978(3) 0.92489(19) 0.0285(14) Uani 1 1 d . . .
O889 O 0.5626(2) 0.6123(3) 0.12461(19) 0.0700(16) Uani 1 1 d . . .
C26 C 0.2739(3) -0.1545(3) 0.0366(2) 0.0448(18) Uani 1 1 d . . .
H26A H 0.2735 -0.1751 0.0059 0.067 Uiso 1 1 calc R . .
H26B H 0.2384 -0.1303 0.0393 0.067 Uiso 1 1 calc R . .
H26C H 0.2796 -0.1938 0.0592 0.067 Uiso 1 1 calc R . .
C16 C 0.2568(2) 0.1912(3) 0.19287(19) 0.0323(15) Uani 1 1 d . . .
H16A H 0.2389 0.2083 0.2191 0.048 Uiso 1 1 calc R . .
H16B H 0.2284 0.1757 0.1685 0.048 Uiso 1 1 calc R . .
H16C H 0.2787 0.2310 0.1818 0.048 Uiso 1 1 calc R . .
C622 C 0.9077(3) 0.4490(4) -0.0474(2) 0.054(2) Uani 1 1 d . . .
H62C H 0.9259 0.4352 -0.0730 0.065 Uiso 1 1 calc R . .
F551 F 0.4086(4) 1.2636(3) 0.78572(19) 0.164(4) Uani 1 1 d . . .
C36 C 0.1217(2) 0.2331(3) 0.1217(2) 0.0351(16) Uani 1 1 d . . .
H36A H 0.1109 0.2813 0.1093 0.053 Uiso 1 1 calc R . .
H36B H 0.1504 0.2123 0.1048 0.053 Uiso 1 1 calc R . .
H36C H 0.1362 0.2380 0.1539 0.053 Uiso 1 1 calc R . .
C609 C 0.7193(3) 0.3850(3) 0.1307(2) 0.0359(16) Uani 1 1 d . . .
C601 C 0.8051(2) 0.5971(3) 0.07455(18) 0.0239(13) Uani 1 1 d . . .
C202 C -0.0290(2) 0.1189(3) 0.1595(2) 0.0326(15) Uani 1 1 d . . .
H20B H -0.0197 0.1677 0.1526 0.039 Uiso 1 1 calc R . .
C25 C 0.3156(3) -0.0378(3) 0.00951(19) 0.0354(16) Uani 1 1 d . . .
H25A H 0.3125 -0.0588 -0.0212 0.053 Uiso 1 1 calc R . .
H25B H 0.3486 -0.0065 0.0141 0.053 Uiso 1 1 calc R . .
H25C H 0.2825 -0.0087 0.0130 0.053 Uiso 1 1 calc R . .
F563 F 0.2011(2) 1.1269(2) 0.67384(16) 0.103(2) Uani 1 1 d . . .
C13 C 0.3965(3) 0.2098(3) 0.1560(2) 0.0419(17) Uani 1 1 d . . .
H13A H 0.4054 0.2537 0.1393 0.063 Uiso 1 1 calc R . .
H13B H 0.4300 0.1801 0.1627 0.063 Uiso 1 1 calc R . .
H13C H 0.3826 0.2241 0.1846 0.063 Uiso 1 1 calc R . .
C530 C 0.2202(2) 1.0166(3) 0.89762(18) 0.0238(13) Uani 1 1 d . . .
H53B H 0.2270 1.0666 0.8918 0.029 Uiso 1 1 calc R . .
C34 C 0.0711(2) 0.1829(3) 0.1173(2) 0.0290(14) Uani 1 1 d . . .
H34A H 0.0408 0.2104 0.1301 0.035 Uiso 1 1 calc R . .
C605 C 0.7802(2) 0.7056(3) 0.1160(2) 0.0268(14) Uani 1 1 d . . .
C561 C 0.1732(3) 1.1071(3) 0.7069(2) 0.0341(15) Uani 1 1 d . . .
C897 C 0.6128(3) 0.5872(4) 0.1066(3) 0.070(2) Uani 1 1 d . . .
C606 C 0.8002(2) 0.6345(3) 0.11537(19) 0.0253(14) Uani 1 1 d . . .
H60D H 0.8109 0.6105 0.1435 0.030 Uiso 1 1 calc R . .
C532 C 0.1673(2) 0.9253(3) 0.9335(2) 0.0375(16) Uani 1 1 d . . .
H53C H 0.1395 0.9125 0.9522 0.045 Uiso 1 1 calc R . .
C111 C 0.3906(2) 0.0425(3) 0.18408(19) 0.0248(13) Uani 1 1 d . . .
B2 B 0.8279(3) 0.5127(3) 0.0753(2) 0.0249(15) Uani 1 1 d . . .
C44 C 0.0605(2) -0.1107(3) 0.0755(2) 0.0322(15) Uani 1 1 d . . .
H44A H 0.0925 -0.1275 0.0597 0.039 Uiso 1 1 calc R . .
C42 C 0.1564(3) -0.1267(3) 0.2078(2) 0.0471(18) Uani 1 1 d . . .
H42A H 0.1784 -0.1667 0.2227 0.071 Uiso 1 1 calc R . .
H42B H 0.1250 -0.1162 0.2248 0.071 Uiso 1 1 calc R . .
H42C H 0.1797 -0.0831 0.2070 0.071 Uiso 1 1 calc R . .
C203 C -0.0828(2) 0.1043(3) 0.1719(2) 0.0322(15) Uani 1 1 d . . .
H20C H -0.1093 0.1425 0.1718 0.039 Uiso 1 1 calc R . .
O999 O 0.4767(3) 0.3763(4) 0.1107(3) 0.107(2) Uani 1 1 d . . .
C31 C 0.1085(2) 0.1243(3) 0.20975(19) 0.0250(14) Uani 1 1 d . . .
H31A H 0.1476 0.1411 0.2086 0.030 Uiso 1 1 calc R . .
C33 C 0.0770(2) 0.1882(3) 0.2285(2) 0.0345(16) Uani 1 1 d . . .
H33A H 0.0937 0.1998 0.2595 0.052 Uiso 1 1 calc R . .
H33B H 0.0380 0.1746 0.2291 0.052 Uiso 1 1 calc R . .
H33C H 0.0793 0.2310 0.2089 0.052 Uiso 1 1 calc R . .
C45 C 0.0324(3) -0.0484(3) 0.0462(2) 0.0436(17) Uani 1 1 d . . .
H45A H 0.0179 -0.0675 0.0161 0.065 Uiso 1 1 calc R . .
H45B H 0.0596 -0.0099 0.0426 0.065 Uiso 1 1 calc R . .
H45C H 0.0017 -0.0283 0.0612 0.065 Uiso 1 1 calc R . .
C46 C 0.0214(3) -0.1767(3) 0.0767(2) 0.053(2) Uani 1 1 d . . .
H46A H 0.0132 -0.1967 0.0458 0.080 Uiso 1 1 calc R . .
H46B H -0.0132 -0.1611 0.0879 0.080 Uiso 1 1 calc R . .
H46C H 0.0393 -0.2142 0.0969 0.080 Uiso 1 1 calc R . .
C208 C 0.0135(3) -0.1385(3) 0.1804(2) 0.053(2) Uani 1 1 d . . .
H20D H 0.0377 -0.1793 0.1802 0.063 Uiso 1 1 calc R . .
C120 C 0.5180(3) -0.0237(3) 0.1359(2) 0.0415(17) Uani 1 1 d . . .
H12D H 0.5569 -0.0251 0.1444 0.050 Uiso 1 1 calc R . .
C551 C 0.4024(4) 1.1999(4) 0.7852(2) 0.052(2) Uani 1 1 d . . .
C24 C 0.3208(3) -0.0994(3) 0.04486(19) 0.0322(15) Uani 1 1 d . . .
H24A H 0.3557 -0.1263 0.0405 0.039 Uiso 1 1 calc R . .
C32 C 0.1112(2) 0.0587(3) 0.24230(19) 0.0303(15) Uani 1 1 d . . .
H32A H 0.1271 0.0742 0.2728 0.045 Uiso 1 1 calc R . .
H32B H 0.1346 0.0205 0.2312 0.045 Uiso 1 1 calc R . .
H32C H 0.0737 0.0396 0.2437 0.045 Uiso 1 1 calc R . .
C533 C 0.1974(3) 0.8722(3) 0.9143(2) 0.0359(16) Uani 1 1 d . . .
C23 C 0.3825(3) -0.1927(3) 0.1374(2) 0.0448(18) Uani 1 1 d . . .
H23A H 0.3788 -0.2372 0.1552 0.067 Uiso 1 1 calc R . .
H23B H 0.4168 -0.1673 0.1489 0.067 Uiso 1 1 calc R . .
H23C H 0.3837 -0.2057 0.1053 0.067 Uiso 1 1 calc R . .
C35 C 0.0495(3) 0.1653(3) 0.0675(2) 0.0391(17) Uani 1 1 d . . .
H35A H 0.0414 0.2108 0.0507 0.059 Uiso 1 1 calc R . .
H35B H 0.0155 0.1361 0.0667 0.059 Uiso 1 1 calc R . .
H35C H 0.0777 0.1377 0.0535 0.059 Uiso 1 1 calc R . .
C43 C 0.1828(2) -0.1670(3) 0.1318(2) 0.0397(17) Uani 1 1 d . . .
H43A H 0.2040 -0.2080 0.1461 0.060 Uiso 1 1 calc R . .
H43B H 0.2070 -0.1243 0.1312 0.060 Uiso 1 1 calc R . .
H43C H 0.1681 -0.1802 0.1006 0.060 Uiso 1 1 calc R . .
C210 C -0.0732(3) -0.0905(3) 0.1968(2) 0.0464(19) Uani 1 1 d . . .
H21B H -0.1090 -0.0977 0.2063 0.056 Uiso 1 1 calc R . .
C209 C -0.0376(3) -0.1479(4) 0.1972(3) 0.065(3) Uani 1 1 d . . .
H20E H -0.0473 -0.1939 0.2089 0.078 Uiso 1 1 calc R . .
C896 C 0.6548(3) 0.5746(5) 0.1487(3) 0.079(3) Uani 1 1 d . . .
C898 C 0.5176(4) 0.6243(4) 0.0880(3) 0.078(3) Uani 1 1 d . . .
C997 C 0.4554(4) 0.4139(5) 0.0702(4) 0.101(3) Uani 1 1 d . . .
C899 C 0.4669(3) 0.6484(5) 0.1118(4) 0.108(4) Uani 1 1 d . . .
C999 C 0.5362(6) 0.3870(5) 0.1785(4) 0.133(5) Uani 1 1 d . . .
C996 C 0.4244(5) 0.3625(5) 0.0372(4) 0.116(4) Uani 1 1 d . . .
C998 C 0.5075(6) 0.4223(7) 0.1440(5) 0.178(7) Uani 1 1 d . . .
F674 F 0.98081(16) 0.67163(19) 0.17061(14) 0.0617(12) Uani 1 1 d . . .
F675 F 1.03069(15) 0.5996(2) 0.21447(13) 0.0564(11) Uani 1 1 d . . .
F681 F 0.92966(18) 0.5880(3) -0.09476(15) 0.0832(15) Uani 1 1 d . . .
F581 F 0.12439(19) 1.1042(2) 0.91268(13) 0.0833(16) Uani 1 1 d . . .
F682 F 0.99963(16) 0.5435(2) -0.05635(15) 0.0728(14) Uani 1 1 d . . .
F582 F 0.10660(18) 1.0336(2) 0.96749(17) 0.0862(16) Uani 1 1 d . . .
F676 F 1.04612(17) 0.6119(2) 0.14539(14) 0.0765(15) Uani 1 1 d . . .
F583 F 0.17763(17) 1.0987(2) 0.97413(14) 0.0671(12) Uani 1 1 d . . .
F683 F 0.9570(2) 0.6343(2) -0.03082(17) 0.0928(18) Uani 1 1 d . . .
F651 F 0.8032(3) 0.7105(3) 0.19596(15) 0.110(2) Uani 1 1 d . . .
F671 F 1.0103(2) 0.3327(2) 0.1905(2) 0.136(3) Uani 1 1 d . . .
C672 C 1.0056(3) 0.6064(3) 0.1719(2) 0.0347(15) Uani 1 1 d . . .
F672 F 0.9266(2) 0.3111(2) 0.19675(18) 0.0958(19) Uani 1 1 d . . .
F673 F 0.9580(2) 0.2967(2) 0.13586(19) 0.1049(19) Uani 1 1 d . . .
F661 F 0.59076(19) 0.3883(3) 0.02574(17) 0.115(2) Uani 1 1 d . . .
F662 F 0.6381(2) 0.4500(3) -0.01633(19) 0.124(2) Uani 1 1 d . . .
F574 F 0.4898(3) 0.8020(4) 0.93936(16) 0.166(4) Uani 1 1 d . . .
F575 F 0.4526(3) 0.8857(3) 0.96479(18) 0.161(3) Uani 1 1 d . . .
C681 C 0.9493(3) 0.5706(4) -0.0522(3) 0.051(2) Uani 1 1 d . . .
C572 C 0.4442(3) 0.8332(4) 0.9371(2) 0.0442(18) Uani 1 1 d . . .
C671 C 0.9605(3) 0.3416(4) 0.1719(3) 0.0474(19) Uani 1 1 d . . .
F663 F 0.6497(2) 0.3379(3) -0.00979(18) 0.116(2) Uani 1 1 d . . .
C651 C 0.7791(3) 0.7425(4) 0.1603(2) 0.0455(18) Uani 1 1 d . . .
C581 C 0.1462(3) 1.0581(4) 0.9436(2) 0.0387(16) Uani 1 1 d . . .
C661 C 0.6404(3) 0.3976(5) 0.0138(3) 0.065(2) Uani 1 1 d . . .
F564 F 0.22534(15) 0.78920(18) 0.71744(13) 0.0537(11) Uani 1 1 d . . .
F654 F 0.73379(15) 0.81244(19) -0.00569(13) 0.0532(11) Uani 1 1 d . . .
F655 F 0.70759(19) 0.7088(2) -0.03430(13) 0.0677(12) Uani 1 1 d . . .
F584 F 0.22611(19) 0.7535(2) 0.93921(15) 0.0699(13) Uani 1 1 d . . .
F656 F 0.7925(2) 0.7463(2) -0.03530(15) 0.0895(17) Uani 1 1 d . . .
F565 F 0.1569(2) 0.8351(2) 0.67505(18) 0.0992(19) Uani 1 1 d . . .
F585 F 0.1721(2) 0.7579(2) 0.87885(18) 0.0945(17) Uani 1 1 d . . .
F566 F 0.1473(2) 0.8029(2) 0.7431(2) 0.100(2) Uani 1 1 d . . .
F586 F 0.1410(3) 0.7812(2) 0.9406(2) 0.144(3) Uani 1 1 d . . .
F686 F 0.8185(3) 0.2955(3) -0.0431(2) 0.141(3) Uani 1 1 d . . .
F685 F 0.9047(3) 0.2766(3) -0.0171(2) 0.121(3) Uani 1 1 d . . .
F664 F 0.6831(3) 0.2946(3) 0.17414(17) 0.131(2) Uani 1 1 d . . .
C652 C 0.7502(3) 0.7436(4) -0.0098(2) 0.0453(18) Uani 1 1 d . . .
F576 F 0.4157(3) 0.7937(5) 0.9600(2) 0.203(5) Uani 1 1 d . . .
F665 F 0.7005(5) 0.3920(3) 0.2052(2) 0.218(6) Uani 1 1 d . . .
C621 C 0.8753(3) 0.3995(4) -0.0275(2) 0.050(2) Uani 1 1 d . . .
F552 F 0.4409(4) 1.1729(4) 0.7691(4) 0.271(7) Uani 1 1 d . . .
F666 F 0.7606(3) 0.3213(5) 0.1940(2) 0.176(4) Uani 1 1 d . . .
C582 C 0.1844(4) 0.7928(4) 0.9206(3) 0.062(2) Uani 1 1 d . . .
C662 C 0.7143(3) 0.3514(5) 0.1755(3) 0.062(2) Uani 1 1 d . . .
C562 C 0.1821(3) 0.8343(4) 0.7174(3) 0.052(2) Uani 1 1 d . . .
C682 C 0.8697(5) 0.3227(5) -0.0444(3) 0.082(3) Uani 1 1 d . . .
F684 F 0.8836(2) 0.3130(2) -0.08551(16) 0.0972(18) Uani 1 1 d . . .
O799 O 0.6945(3) 0.4899(5) 0.8677(3) 0.116(2) Uani 1 1 d . . .
F652 F 0.7897(4) 0.8086(3) 0.16161(17) 0.193(4) Uani 1 1 d . . .
F653 F 0.7297(3) 0.7443(5) 0.1746(2) 0.175(4) Uani 1 1 d . . .
F553 F 0.3699(5) 1.1960(7) 0.7491(2) 0.308(9) Uani 1 1 d . . .
C798 C 0.7323(6) 0.4295(7) 0.8929(5) 0.150(5) Uani 1 1 d . . .
C797 C 0.7134(6) 0.5564(6) 0.8936(4) 0.145(6) Uani 1 1 d . . .
C799 C 0.7056(6) 0.3574(7) 0.8697(6) 0.195(8) Uani 1 1 d . . .
C796 C 0.6703(7) 0.6050(10) 0.8571(6) 0.280(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
P1 Ni1 P2 94.03(6) . . ?
P1 Ni1 S1 160.30(6) . . ?
P2 Ni1 S1 105.21(6) . . ?
P1 Ni1 S2 104.71(6) . . ?
P2 Ni1 S2 154.78(6) . . ?
S1 Ni1 S2 55.66(5) . . ?
P4 Ni2 P3 96.07(6) . . ?
P4 Ni2 S2 158.57(6) . . ?
P3 Ni2 S2 104.67(6) . . ?
P4 Ni2 S1 103.01(6) . . ?
P3 Ni2 S1 155.69(6) . . ?
S2 Ni2 S1 55.57(5) . . ?
C31 P3 C201 103.7(2) . . ?
C31 P3 C34 106.3(2) . . ?
C201 P3 C34 104.1(2) . . ?
C31 P3 Ni2 112.52(17) . . ?
C201 P3 Ni2 118.11(17) . . ?
C34 P3 Ni2 111.10(18) . . ?
C111 P1 C14 105.5(3) . . ?
C111 P1 C11 104.1(2) . . ?
C14 P1 C11 106.1(2) . . ?
C111 P1 Ni1 116.85(19) . . ?
C14 P1 Ni1 112.36(19) . . ?
C11 P1 Ni1 111.08(19) . . ?
C117 P2 C21 102.8(3) . . ?
C117 P2 C24 105.4(3) . . ?
C21 P2 C24 105.3(3) . . ?
C117 P2 Ni1 114.54(18) . . ?
C21 P2 Ni1 115.49(18) . . ?
C24 P2 Ni1 112.3(2) . . ?
C207 P4 C44 103.5(3) . . ?
C207 P4 C41 104.7(3) . . ?
C44 P4 C41 107.1(3) . . ?
C207 P4 Ni2 120.25(18) . . ?
C44 P4 Ni2 108.68(19) . . ?
C41 P4 Ni2 111.7(2) . . ?
S2 S1 Ni1 62.29(6) . . ?
S2 S1 Ni2 61.87(5) . . ?
Ni1 S1 Ni2 94.35(6) . . ?
S1 S2 Ni2 62.56(5) . . ?
S1 S2 Ni1 62.04(6) . . ?
Ni2 S2 Ni1 94.60(6) . . ?
C533 C534 C529 122.0(5) . . ?
C522 C517 C518 115.4(5) . . ?
C522 C517 B1 120.2(5) . . ?
C518 C517 B1 124.2(5) . . ?
C519 C518 C517 122.6(5) . . ?
C521 C520 C519 118.1(5) . . ?
C513 C512 C511 123.2(5) . . ?
C523 C528 C527 123.1(5) . . ?
C517 B1 C511 114.1(4) . . ?
C517 B1 C523 112.7(4) . . ?
C511 B1 C523 104.2(4) . . ?
C517 B1 C529 103.0(4) . . ?
C511 B1 C529 114.0(4) . . ?
C523 B1 C529 109.1(4) . . ?
C517 C522 C521 122.4(5) . . ?
C526 C525 C524 121.3(5) . . ?
C526 C525 C571 119.6(5) . . ?
C524 C525 C571 119.0(6) . . ?
C528 C523 C524 115.4(5) . . ?
C528 C523 B1 120.2(5) . . ?
C524 C523 B1 124.2(5) . . ?
C515 C514 C513 118.4(5) . . ?
C520 C519 C518 120.4(5) . . ?
C520 C519 C561 119.4(5) . . ?
C518 C519 C561 120.1(5) . . ?
C111 C112 C113 122.5(6) . . ?
C514 C515 C516 120.0(5) . . ?
C514 C515 C552 118.7(5) . . ?
C516 C515 C552 121.3(5) . . ?
C525 C524 C523 122.2(6) . . ?
C512 C511 C516 114.7(5) . . ?
C512 C511 B1 121.0(5) . . ?
C516 C511 B1 123.8(5) . . ?
C204 C205 C210 119.1(5) . . ?
C204 C205 C206 120.5(5) . . ?
C210 C205 C206 120.5(5) . . ?
C118 C117 C116 119.3(5) . . ?
C118 C117 P2 119.6(5) . . ?
C116 C117 P2 119.8(4) . . ?
C22 C21 C23 110.9(5) . . ?
C22 C21 P2 113.6(4) . . ?
C23 C21 P2 113.1(4) . . ?
C114 C115 C120 121.5(6) . . ?
C114 C115 C116 119.1(5) . . ?
C120 C115 C116 119.4(6) . . ?
C202 C201 C206 118.6(5) . . ?
C202 C201 P3 116.2(4) . . ?
C206 C201 P3 124.2(4) . . ?
C515 C516 C511 123.1(5) . . ?
C520 C521 C522 121.1(5) . . ?
C520 C521 C562 121.2(6) . . ?
C522 C521 C562 117.7(6) . . ?
C201 C206 C207 126.6(5) . . ?
C201 C206 C205 117.1(5) . . ?
C207 C206 C205 116.3(5) . . ?
C113 C114 C115 122.6(6) . . ?
C120 C119 C118 119.9(6) . . ?
C117 C116 C115 117.8(5) . . ?
C117 C116 C111 125.1(5) . . ?
C115 C116 C111 117.1(5) . . ?
C15 C14 C16 113.0(4) . . ?
C15 C14 P1 109.5(4) . . ?
C16 C14 P1 112.3(4) . . ?
C208 C207 C206 119.7(5) . . ?
C208 C207 P4 115.8(4) . . ?
C206 C207 P4 123.9(4) . . ?
C526 C527 C528 119.9(5) . . ?
C526 C527 C572 120.8(5) . . ?
C528 C527 C572 119.3(5) . . ?
F554 C552 F555 105.3(5) . . ?
F554 C552 F556 107.3(5) . . ?
F555 C552 F556 104.7(5) . . ?
F554 C552 C515 112.8(5) . . ?
F555 C552 C515 113.2(5) . . ?
F556 C552 C515 112.9(5) . . ?
C512 C513 C514 120.6(5) . . ?
C512 C513 C551 122.0(6) . . ?
C514 C513 C551 117.4(6) . . ?
C114 C113 C112 117.6(6) . . ?
C530 C529 C534 116.6(5) . . ?
C530 C529 B1 122.2(4) . . ?
C534 C529 B1 120.5(5) . . ?
C203 C204 C205 121.2(5) . . ?
C525 C526 C527 118.1(5) . . ?
F572 C571 F573 106.5(5) . . ?
F572 C571 F571 106.6(5) . . ?
F573 C571 F571 105.9(5) . . ?
F572 C571 C525 113.2(5) . . ?
F573 C571 C525 112.0(5) . . ?
F571 C571 C525 112.2(5) . . ?
C117 C118 C119 121.0(6) . . ?
C43 C41 C42 110.8(5) . . ?
C43 C41 P4 111.6(4) . . ?
C42 C41 P4 110.0(4) . . ?
C12 C11 C13 111.1(4) . . ?
C12 C11 P1 112.6(4) . . ?
C13 C11 P1 112.1(4) . . ?
C615 C616 C617 118.8(6) . . ?
C613 C614 C615 121.8(5) . . ?
C616 C615 C614 120.8(5) . . ?
C616 C615 C671 121.1(6) . . ?
C614 C615 C671 118.0(6) . . ?
C607 C608 C609 122.5(6) . . ?
C614 C613 C618 115.5(5) . . ?
C614 C613 B2 120.4(5) . . ?
C618 C613 B2 123.4(5) . . ?
C617 C618 C613 122.9(5) . . ?
C609 C610 C611 119.2(6) . . ?
C604 C603 C602 120.6(6) . . ?
C604 C603 C652 120.9(6) . . ?
C602 C603 C652 118.4(6) . . ?
C603 C604 C605 118.3(5) . . ?
C622 C623 C624 120.1(6) . . ?
C622 C623 C681 118.1(6) . . ?
C624 C623 C681 121.8(6) . . ?
C620 C619 C624 116.4(5) . . ?
C620 C619 B2 122.2(5) . . ?
C624 C619 B2 121.0(5) . . ?
C601 C602 C603 123.4(5) . . ?
C623 C624 C619 122.3(6) . . ?
C607 C612 C611 122.9(6) . . ?
C619 C620 C621 121.5(6) . . ?
C608 C607 C612 115.7(5) . . ?
C608 C607 B2 124.7(5) . . ?
C612 C607 B2 119.6(5) . . ?
C610 C611 C612 119.8(6) . . ?
C610 C611 C661 119.9(6) . . ?
C612 C611 C661 120.2(6) . . ?
C616 C617 C618 120.1(5) . . ?
C616 C617 C672 119.2(6) . . ?
C618 C617 C672 120.6(5) . . ?
C532 C531 C530 120.3(5) . . ?
C532 C531 C581 121.5(5) . . ?
C530 C531 C581 118.2(5) . . ?
C897 O889 C898 111.2(6) . . ?
C621 C622 C623 119.5(6) . . ?
C610 C609 C608 119.9(6) . . ?
C610 C609 C662 120.8(6) . . ?
C608 C609 C662 119.3(6) . . ?
C602 C601 C606 114.8(5) . . ?
C602 C601 B2 124.4(5) . . ?
C606 C601 B2 120.7(5) . . ?
C201 C202 C203 122.7(5) . . ?
C529 C530 C531 121.3(5) . . ?
C36 C34 C35 112.9(5) . . ?
C36 C34 P3 113.9(4) . . ?
C35 C34 P3 110.3(4) . . ?
C604 C605 C606 120.6(5) . . ?
C604 C605 C651 120.4(5) . . ?
C606 C605 C651 118.9(5) . . ?
F563 C561 F561 108.3(6) . . ?
F563 C561 F562 104.9(5) . . ?
F561 C561 F562 103.2(5) . . ?
F563 C561 C519 113.6(5) . . ?
F561 C561 C519 112.7(5) . . ?
F562 C561 C519 113.4(5) . . ?
O889 C897 C896 105.0(6) . . ?
C605 C606 C601 122.3(5) . . ?
C533 C532 C531 118.8(5) . . ?
C112 C111 C116 119.2(5) . . ?
C112 C111 P1 120.8(4) . . ?
C116 C111 P1 118.3(4) . . ?
C619 B2 C601 112.4(4) . . ?
C619 B2 C613 102.6(4) . . ?
C601 B2 C613 111.6(5) . . ?
C619 B2 C607 111.5(5) . . ?
C601 B2 C607 105.7(4) . . ?
C613 B2 C607 113.2(4) . . ?
C46 C44 C45 111.1(5) . . ?
C46 C44 P4 115.4(4) . . ?
C45 C44 P4 110.5(4) . . ?
C204 C203 C202 119.7(5) . . ?
C997 O999 C998 113.7(9) . . ?
C32 C31 C33 111.0(4) . . ?
C32 C31 P3 110.8(4) . . ?
C33 C31 P3 114.0(4) . . ?
C207 C208 C209 122.6(6) . . ?
C119 C120 C115 120.4(6) . . ?
F551 C551 F552 108.0(8) . . ?
F551 C551 F553 97.8(9) . . ?
F552 C551 F553 94.6(9) . . ?
F551 C551 C513 122.9(6) . . ?
F552 C551 C513 115.8(7) . . ?
F553 C551 C513 112.8(7) . . ?
C26 C24 C25 112.2(5) . . ?
C26 C24 P2 114.1(4) . . ?
C25 C24 P2 111.1(4) . . ?
C532 C533 C534 120.9(6) . . ?
C532 C533 C582 120.4(6) . . ?
C534 C533 C582 118.8(6) . . ?
C209 C210 C205 121.1(6) . . ?
C210 C209 C208 119.4(6) . . ?
O889 C898 C899 105.8(7) . . ?
O999 C997 C996 110.5(8) . . ?
C999 C998 O999 115.1(11) . . ?
F676 C672 F674 105.9(5) . . ?
F676 C672 F675 105.9(5) . . ?
F674 C672 F675 105.3(5) . . ?
F676 C672 C617 112.6(5) . . ?
F674 C672 C617 113.5(5) . . ?
F675 C672 C617 112.9(5) . . ?
F683 C681 F681 104.7(6) . . ?
F683 C681 F682 106.8(7) . . ?
F681 C681 F682 103.4(5) . . ?
F683 C681 C623 114.3(6) . . ?
F681 C681 C623 113.9(7) . . ?
F682 C681 C623 112.7(6) . . ?
F574 C572 F576 104.3(7) . . ?
F574 C572 F575 103.8(8) . . ?
F576 C572 F575 98.5(7) . . ?
F574 C572 C527 116.9(6) . . ?
F576 C572 C527 114.3(7) . . ?
F575 C572 C527 116.8(6) . . ?
F671 C671 F672 109.4(7) . . ?
F671 C671 F673 102.5(7) . . ?
F672 C671 F673 102.3(6) . . ?
F671 C671 C615 114.3(6) . . ?
F672 C671 C615 114.5(6) . . ?
F673 C671 C615 112.4(6) . . ?
F652 C651 F651 110.4(7) . . ?
F652 C651 F653 99.2(7) . . ?
F651 C651 F653 95.4(7) . . ?
F652 C651 C605 116.8(6) . . ?
F651 C651 C605 117.7(5) . . ?
F653 C651 C605 113.8(6) . . ?
F581 C581 F582 109.2(6) . . ?
F581 C581 F583 105.3(6) . . ?
F582 C581 F583 102.8(5) . . ?
F581 C581 C531 113.8(5) . . ?
F582 C581 C531 112.7(5) . . ?
F583 C581 C531 112.3(5) . . ?
F661 C661 F662 108.2(8) . . ?
F661 C661 F663 104.7(7) . . ?
F662 C661 F663 104.1(7) . . ?
F661 C661 C611 113.2(7) . . ?
F662 C661 C611 113.9(7) . . ?
F663 C661 C611 112.0(7) . . ?
F654 C652 F656 105.7(5) . . ?
F654 C652 F655 106.1(5) . . ?
F656 C652 F655 107.7(6) . . ?
F654 C652 C603 113.5(6) . . ?
F656 C652 C603 111.3(5) . . ?
F655 C652 C603 112.0(5) . . ?
C622 C621 C620 120.1(6) . . ?
C622 C621 C682 120.9(6) . . ?
C620 C621 C682 119.0(6) . . ?
F586 C582 F584 110.6(7) . . ?
F586 C582 F585 103.2(7) . . ?
F584 C582 F585 101.3(7) . . ?
F586 C582 C533 114.2(7) . . ?
F584 C582 C533 114.8(7) . . ?
F585 C582 C533 111.2(6) . . ?
F665 C662 F664 107.8(7) . . ?
F665 C662 F666 104.3(9) . . ?
F664 C662 F666 98.4(8) . . ?
F665 C662 C609 116.5(8) . . ?
F664 C662 C609 114.7(7) . . ?
F666 C662 C609 113.2(7) . . ?
F565 C562 F566 106.8(6) . . ?
F565 C562 F564 106.6(6) . . ?
F566 C562 F564 106.3(6) . . ?
F565 C562 C521 112.6(6) . . ?
F566 C562 C521 111.9(6) . . ?
F564 C562 C521 112.1(6) . . ?
F684 C682 F686 108.1(8) . . ?
F684 C682 F685 104.5(8) . . ?
F686 C682 F685 105.3(8) . . ?
F684 C682 C621 114.5(7) . . ?
F686 C682 C621 112.9(8) . . ?
F685 C682 C621 110.8(8) . . ?
C797 O799 C798 101.9(10) . . ?
O799 C798 C799 101.2(12) . . ?
O799 C797 C796 88.5(12) . . ?
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 P1 2.1735(17) . ?
Ni1 P2 2.1780(16) . ?
Ni1 S1 2.1973(16) . ?
Ni1 S2 2.2024(15) . ?
Ni2 P4 2.1637(16) . ?
Ni2 P3 2.1733(15) . ?
Ni2 S2 2.1962(15) . ?
Ni2 S1 2.2104(14) . ?
P3 C31 1.843(6) . ?
P3 C201 1.844(5) . ?
P3 C34 1.875(5) . ?
P1 C111 1.824(6) . ?
P1 C14 1.854(5) . ?
P1 C11 1.857(5) . ?
P2 C117 1.827(6) . ?
P2 C21 1.842(5) . ?
P2 C24 1.860(6) . ?
P4 C207 1.832(5) . ?
P4 C44 1.837(6) . ?
P4 C41 1.854(6) . ?
S1 S2 2.0541(19) . ?
C534 C533 1.385(8) . ?
C534 C529 1.399(7) . ?
F571 C571 1.341(7) . ?
F572 C571 1.331(7) . ?
C517 C522 1.392(7) . ?
C517 C518 1.401(7) . ?
C517 B1 1.635(8) . ?
F555 C552 1.337(6) . ?
C518 C519 1.400(7) . ?
C520 C521 1.377(7) . ?
C520 C519 1.385(7) . ?
C512 C513 1.377(7) . ?
C512 C511 1.402(7) . ?
C528 C523 1.391(7) . ?
C528 C527 1.402(7) . ?
F554 C552 1.333(6) . ?
B1 C511 1.636(8) . ?
B1 C523 1.654(8) . ?
B1 C529 1.660(8) . ?
C522 C521 1.398(8) . ?
C525 C526 1.382(8) . ?
C525 C524 1.390(7) . ?
C525 C571 1.514(8) . ?
C523 C524 1.398(7) . ?
C514 C515 1.386(7) . ?
C514 C513 1.393(7) . ?
C519 C561 1.501(8) . ?
F573 C571 1.334(7) . ?
C112 C111 1.370(8) . ?
C112 C113 1.423(8) . ?
C515 C516 1.392(7) . ?
C515 C552 1.487(8) . ?
C511 C516 1.403(7) . ?
F556 C552 1.339(6) . ?
C12 C11 1.529(7) . ?
C205 C204 1.404(7) . ?
C205 C210 1.411(8) . ?
C205 C206 1.450(7) . ?
C117 C118 1.392(7) . ?
C117 C116 1.424(8) . ?
C21 C22 1.536(7) . ?
C21 C23 1.539(7) . ?
C115 C114 1.408(8) . ?
C115 C120 1.422(8) . ?
C115 C116 1.432(8) . ?
C201 C202 1.374(7) . ?
C201 C206 1.435(7) . ?
C521 C562 1.509(8) . ?
C206 C207 1.444(7) . ?
C114 C113 1.361(8) . ?
C119 C120 1.361(9) . ?
C119 C118 1.407(8) . ?
C116 C111 1.445(7) . ?
C14 C15 1.531(7) . ?
C14 C16 1.534(7) . ?
C207 C208 1.379(7) . ?
C527 C526 1.387(7) . ?
C527 C572 1.478(8) . ?
C513 C551 1.461(8) . ?
C529 C530 1.394(7) . ?
C204 C203 1.323(7) . ?
C41 C43 1.524(7) . ?
C41 C42 1.527(8) . ?
C11 C13 1.533(8) . ?
C616 C615 1.376(8) . ?
C616 C617 1.381(7) . ?
F561 C561 1.308(7) . ?
F562 C561 1.331(6) . ?
C614 C613 1.398(7) . ?
C614 C615 1.401(8) . ?
C615 C671 1.493(8) . ?
C608 C607 1.386(7) . ?
C608 C609 1.407(8) . ?
C613 C618 1.400(7) . ?
C613 B2 1.650(9) . ?
C618 C617 1.392(8) . ?
C610 C609 1.377(8) . ?
C610 C611 1.378(8) . ?
C603 C604 1.370(8) . ?
C603 C602 1.383(7) . ?
C603 C652 1.519(8) . ?
C604 C605 1.379(8) . ?
C623 C622 1.377(8) . ?
C623 C624 1.385(7) . ?
C623 C681 1.484(8) . ?
C619 C620 1.392(8) . ?
C619 C624 1.397(7) . ?
C619 B2 1.639(8) . ?
C602 C601 1.382(7) . ?
C612 C607 1.390(8) . ?
C612 C611 1.397(8) . ?
C620 C621 1.404(8) . ?
C607 B2 1.665(8) . ?
C611 C661 1.505(10) . ?
C617 C672 1.486(8) . ?
C531 C532 1.383(8) . ?
C531 C530 1.410(7) . ?
C531 C581 1.493(8) . ?
O889 C897 1.458(8) . ?
O889 C898 1.460(9) . ?
C26 C24 1.519(8) . ?
C622 C621 1.376(8) . ?
F551 C551 1.176(8) . ?
C36 C34 1.528(7) . ?
C609 C662 1.476(9) . ?
C601 C606 1.404(7) . ?
C601 B2 1.640(8) . ?
C202 C203 1.421(7) . ?
C25 C24 1.532(7) . ?
F563 C561 1.302(7) . ?
C34 C35 1.537(8) . ?
C605 C606 1.390(7) . ?
C605 C651 1.475(8) . ?
C897 C896 1.530(11) . ?
C532 C533 1.376(8) . ?
C44 C46 1.538(7) . ?
C44 C45 1.543(8) . ?
O999 C997 1.424(11) . ?
O999 C998 1.436(11) . ?
C31 C32 1.534(7) . ?
C31 C33 1.535(7) . ?
C208 C209 1.396(8) . ?
C551 F552 1.202(8) . ?
C551 F553 1.254(10) . ?
C533 C582 1.504(9) . ?
C210 C209 1.360(8) . ?
C898 C899 1.549(11) . ?
C997 C996 1.495(13) . ?
C999 C998 1.333(14) . ?
F674 C672 1.336(7) . ?
F675 C672 1.337(7) . ?
F681 C681 1.331(8) . ?
F581 C581 1.311(7) . ?
F682 C681 1.338(7) . ?
F582 C581 1.330(6) . ?
F676 C672 1.329(6) . ?
F583 C581 1.338(7) . ?
F683 C681 1.329(8) . ?
F651 C651 1.285(7) . ?
F671 C671 1.279(8) . ?
F672 C671 1.290(8) . ?
F673 C671 1.340(8) . ?
F661 C661 1.303(8) . ?
F662 C661 1.305(8) . ?
F574 C572 1.240(7) . ?
F575 C572 1.264(8) . ?
C572 F576 1.252(8) . ?
F663 C661 1.329(9) . ?
C651 F652 1.236(7) . ?
C651 F653 1.316(9) . ?
F564 C562 1.334(7) . ?
F654 C652 1.332(7) . ?
F655 C652 1.350(8) . ?
F584 C582 1.309(8) . ?
F656 C652 1.342(7) . ?
F565 C562 1.327(8) . ?
F585 C582 1.390(9) . ?
F566 C562 1.330(8) . ?
F586 C582 1.282(8) . ?
F686 C682 1.342(10) . ?
F685 C682 1.386(11) . ?
F664 C662 1.284(8) . ?
F665 C662 1.224(10) . ?
C621 C682 1.492(10) . ?
F666 C662 1.312(9) . ?
C682 F684 1.309(8) . ?
O799 C797 1.482(12) . ?
O799 C798 1.567(14) . ?
C798 C799 1.591(17) . ?
C797 C796 1.668(18) . ?
