#------------------------------------------------------------------------------
#$Date: 2019-12-20 11:27:27 +0200 (Fri, 20 Dec 2019) $
#$Revision: 245427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556685.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_1556685
loop_
_publ_author_name
'Alrefai, R.'
'Eggenweiler, H.'
'Schubert, H.'
'Berkefeld, A.'
_publ_section_title
;
 Understanding Factors that Control the Structural (Dis)Assembly of
 Sulphur-Bridged Bimetallic Sites
;
_journal_name_full               Inorganics
_journal_page_first              42
_journal_paper_doi               10.3390/inorganics7040042
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C38 H44 F6 N Ni O4 P S3'
_chemical_formula_weight         878.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                104.2780(10)
_cell_angle_beta                 98.5920(10)
_cell_angle_gamma                97.9580(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9541(3)
_cell_length_b                   14.1570(4)
_cell_length_c                   16.8972(5)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      3.37
_cell_volume                     2017.85(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63353
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.096
_diffrn_reflns_theta_min         3.467
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11759
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+0.8614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10418
_reflns_number_total             11759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2019-7-42.cif
_cod_data_source_block           2
_cod_database_code               1556685
_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   0.752
_shelx_estimated_absorpt_t_max   0.912
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
C00T C 0.83138(13) 0.20782(9) 0.74782(7) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.71913(13) 0.23274(8) 0.69021(7) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.61152(14) 0.15762(9) 0.62694(7) 0.0182(2) Uani 1 1 d . . . . .
C3 C 0.60703(15) 0.05885(9) 0.62805(7) 0.0205(2) Uani 1 1 d . . . . .
H3 H 0.533818 0.008190 0.587814 0.025 Uiso 1 1 calc R U . . .
C4 C 0.70957(15) 0.03302(9) 0.68800(8) 0.0209(2) Uani 1 1 d . . . . .
C5 C 0.82281(14) 0.10768(9) 0.74577(8) 0.0205(2) Uani 1 1 d . . . . .
H5 H 0.894729 0.089543 0.784069 0.025 Uiso 1 1 calc R U . . .
C6 C 0.70696(18) -0.07412(10) 0.68536(9) 0.0289(3) Uani 1 1 d . . . . .
H6A H 0.603806 -0.112377 0.659729 0.043 Uiso 1 1 calc R U . . .
H6B H 0.734136 -0.079981 0.742101 0.043 Uiso 1 1 calc R U . . .
H6C H 0.781254 -0.099837 0.652539 0.043 Uiso 1 1 calc R U . . .
C7 C 0.95000(15) 0.28625(10) 0.81089(8) 0.0246(2) Uani 1 1 d . . . . .
H7A H 0.986113 0.260654 0.857757 0.037 Uiso 1 1 calc R U . . .
H7B H 0.904648 0.344710 0.830937 0.037 Uiso 1 1 calc R U . . .
H7C H 1.036780 0.304658 0.785212 0.037 Uiso 1 1 calc R U . . .
C8 C 0.49982(16) 0.18468(10) 0.56434(8) 0.0251(2) Uani 1 1 d . . . . .
H8A H 0.553822 0.205281 0.523309 0.038 Uiso 1 1 calc R U . . .
H8B H 0.454050 0.239329 0.592760 0.038 Uiso 1 1 calc R U . . .
H8C H 0.418711 0.127095 0.536111 0.038 Uiso 1 1 calc R U . . .
C9 C 0.69975(13) 0.33808(8) 0.70149(7) 0.0174(2) Uani 1 1 d . . . . .
C10 C 0.60124(13) 0.37039(8) 0.75513(7) 0.0172(2) Uani 1 1 d . . . . .
C11 C 0.76395(14) 0.39962(9) 0.65781(8) 0.0200(2) Uani 1 1 d . . . . .
H11 H 0.830089 0.376253 0.621349 0.024 Uiso 1 1 calc R U . . .
C12 C 0.73233(14) 0.49560(9) 0.66691(8) 0.0204(2) Uani 1 1 d . . . . .
C13 C 0.63727(14) 0.52705(9) 0.72262(8) 0.0204(2) Uani 1 1 d . . . . .
H13 H 0.617228 0.592606 0.731001 0.024 Uiso 1 1 calc R U . . .
C14 C 0.57020(13) 0.46662(8) 0.76667(7) 0.0180(2) Uani 1 1 d . . . . .
C15 C 0.46162(14) 0.50301(8) 0.82108(7) 0.0178(2) Uani 1 1 d . . . . .
C16 C 0.30357(14) 0.48272(9) 0.78783(8) 0.0218(2) Uani 1 1 d . . . . .
C17 C 0.24370(17) 0.42186(12) 0.69936(10) 0.0331(3) Uani 1 1 d . . . . .
H17A H 0.131461 0.413846 0.687089 0.050 Uiso 1 1 calc R U . . .
H17B H 0.273163 0.356533 0.691726 0.050 Uiso 1 1 calc R U . . .
H17C H 0.287452 0.455537 0.661621 0.050 Uiso 1 1 calc R U . . .
C18 C 0.20311(16) 0.52036(10) 0.83811(10) 0.0271(3) Uani 1 1 d . . . . .
H18 H 0.096418 0.508551 0.815394 0.033 Uiso 1 1 calc R U . . .
C19 C 0.25575(17) 0.57466(10) 0.92056(10) 0.0285(3) Uani 1 1 d . . . . .
C20 C 0.41200(17) 0.59231(9) 0.95244(9) 0.0262(3) Uani 1 1 d . . . . .
H20 H 0.448792 0.628389 1.009044 0.031 Uiso 1 1 calc R U . . .
C21 C 0.51673(15) 0.55855(8) 0.90369(8) 0.0209(2) Uani 1 1 d . . . . .
C22 C 0.68626(16) 0.58271(11) 0.93991(9) 0.0303(3) Uani 1 1 d . . . . .
H22A H 0.732086 0.523842 0.922299 0.045 Uiso 1 1 calc R U . . .
H22B H 0.701514 0.603495 1.000770 0.045 Uiso 1 1 calc R U . . .
H22C H 0.735410 0.636509 0.920219 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1452(2) 0.61202(13) 0.97530(13) 0.0451(4) Uani 1 1 d . . . . .
H23A H 0.047321 0.611714 0.940356 0.068 Uiso 1 1 calc R U . . .
H23B H 0.188824 0.679735 1.009440 0.068 Uiso 1 1 calc R U . . .
H23C H 0.128026 0.568795 1.011554 0.068 Uiso 1 1 calc R U . . .
C24 C 0.79678(16) 0.56225(10) 0.61631(8) 0.0243(2) Uani 1 1 d D . . . .
C28 C 0.5290(2) 0.12783(12) 0.93681(9) 0.0403(4) Uani 1 1 d . . . . .
H28A H 0.539025 0.200152 0.953075 0.060 Uiso 1 1 calc R U . . .
H28B H 0.457393 0.099042 0.966774 0.060 Uiso 1 1 calc R U . . .
H28C H 0.629756 0.110015 0.950615 0.060 Uiso 1 1 calc R U . . .
C29 C 0.25902(17) 0.09786(10) 0.81239(11) 0.0320(3) Uani 1 1 d . . . . .
H29A H 0.211874 0.073567 0.753215 0.048 Uiso 1 1 calc R U . . .
H29B H 0.202465 0.060860 0.843961 0.048 Uiso 1 1 calc R U . . .
H29C H 0.255620 0.168513 0.832405 0.048 Uiso 1 1 calc R U . . .
C30 C 0.44356(14) -0.05231(9) 0.80368(8) 0.0205(2) Uani 1 1 d . . . . .
C31 C 0.53350(17) -0.09529(11) 0.85461(9) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.607623 -0.054682 0.901028 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5138(2) -0.19811(13) 0.83692(12) 0.0421(4) Uani 1 1 d . . . . .
H32 H 0.574247 -0.227544 0.871839 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4084(2) -0.25721(11) 0.76977(15) 0.0475(5) Uani 1 1 d . . . . .
H33 H 0.394243 -0.327286 0.758957 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3228(2) -0.21507(12) 0.71785(14) 0.0480(5) Uani 1 1 d . . . . .
H34 H 0.251940 -0.256271 0.670298 0.058 Uiso 1 1 calc R U . . .
C35 C 0.33956(17) -0.11261(10) 0.73464(11) 0.0343(3) Uani 1 1 d . . . . .
H35 H 0.279778 -0.083915 0.698816 0.041 Uiso 1 1 calc R U . . .
C100 C 0.7272(4) 0.65594(19) 0.6258(2) 0.0531(8) Uani 0.796(3) 1 d . . P A 1
H10A H 0.615566 0.637656 0.606883 0.080 Uiso 0.796(3) 1 calc R U P A 1
H10B H 0.750593 0.694274 0.684417 0.080 Uiso 0.796(3) 1 calc R U P A 1
H10C H 0.770726 0.696092 0.592247 0.080 Uiso 0.796(3) 1 calc R U P A 1
C101 C 0.9692(3) 0.5928(2) 0.64601(18) 0.0543(8) Uani 0.796(3) 1 d . . P A 1
H10D H 0.991536 0.629193 0.705095 0.082 Uiso 0.796(3) 1 calc R U P A 1
H10E H 1.016421 0.533526 0.638351 0.082 Uiso 0.796(3) 1 calc R U P A 1
H10F H 1.011019 0.635349 0.613784 0.082 Uiso 0.796(3) 1 calc R U P A 1
C102 C 0.7582(4) 0.50549(17) 0.52470(13) 0.0496(7) Uani 0.796(3) 1 d . . P A 1
H10G H 0.646471 0.486479 0.506764 0.074 Uiso 0.796(3) 1 calc R U P A 1
H10H H 0.799000 0.547618 0.491851 0.074 Uiso 0.796(3) 1 calc R U P A 1
H10I H 0.804402 0.445795 0.516417 0.074 Uiso 0.796(3) 1 calc R U P A 1
C200 C 0.6658(9) 0.5999(8) 0.5683(6) 0.042(2) Uani 0.204(3) 1 d . . P A 2
H20A H 0.595645 0.543349 0.528298 0.062 Uiso 0.204(3) 1 calc R U P A 2
H20B H 0.609097 0.635307 0.607846 0.062 Uiso 0.204(3) 1 calc R U P A 2
H20C H 0.710051 0.644901 0.538688 0.062 Uiso 0.204(3) 1 calc R U P A 2
C202 C 0.8778(12) 0.5114(6) 0.5470(7) 0.0451(4) Uani 0.204(3) 1 d . . P A 2
H20D H 0.809166 0.451176 0.511162 0.068 Uiso 0.204(3) 1 calc R U P A 2
H20E H 0.903457 0.556886 0.513756 0.068 Uiso 0.204(3) 1 calc R U P A 2
H20F H 0.972170 0.493847 0.572350 0.068 Uiso 0.204(3) 1 calc R U P A 2
C201 C 0.8953(13) 0.6570(8) 0.6754(6) 0.058(3) Uani 0.204(3) 1 d D . P A 2
H20G H 0.936611 0.699683 0.643168 0.088 Uiso 0.204(3) 1 calc R U P A 2
H20H H 0.832384 0.691960 0.711253 0.088 Uiso 0.204(3) 1 calc R U P A 2
H20I H 0.980296 0.640200 0.709893 0.088 Uiso 0.204(3) 1 calc R U P A 2
S1 S 0.51048(4) 0.28789(2) 0.80449(2) 0.02197(7) Uani 1 1 d . . . . .
N1 N -0.0922(3) 0.9908(2) 0.98421(17) 0.0336(5) Uani 0.5 1 d . . P B -1
S2 S -0.0321(5) 0.8935(4) 0.9948(2) 0.0387(9) Uani 0.5 1 d . . P B -1
S20 S 0.0153(5) 1.0954(4) 1.0051(2) 0.0262(4) Uani 0.5 1 d . . P B -1
C37 C 0.0304(15) 0.8490(10) 0.8989(8) 0.052(3) Uani 0.5 1 d . . P B -1
C370 C -0.0116(10) 1.1580(7) 1.1118(6) 0.0214(11) Uani 0.5 1 d . . P B -1
F500 F 0.1341(7) 0.9049(3) 0.8836(3) 0.135(2) Uani 0.5 1 d . . P B -1
F501 F 0.0630(6) 0.7601(2) 0.88818(18) 0.0921(13) Uani 0.5 1 d . . P B -1
F502 F -0.0943(6) 0.8306(5) 0.8324(2) 0.134(2) Uani 0.5 1 d . . P B -1
F100 F 0.0726(3) 1.24475(16) 1.13777(13) 0.0462(5) Uani 0.5 1 d . . P B -1
F101 F 0.0239(3) 1.10431(18) 1.16154(13) 0.0376(5) Uani 0.5 1 d . . P B -1
F102 F -0.1590(2) 1.1637(2) 1.10858(13) 0.0456(5) Uani 0.5 1 d . . P B -1
O40 O -0.0547(4) 1.1509(3) 0.95377(16) 0.0483(7) Uani 0.5 1 d . . P B -1
O200 O -0.1625(5) 0.8230(2) 0.9944(2) 0.0798(12) Uani 0.5 1 d . . P B -1
O41 O 0.1750(2) 1.0981(2) 1.01280(15) 0.0391(5) Uani 0.5 1 d . . P B -1
O201 O 0.1015(4) 0.9074(3) 1.05553(18) 0.0562(8) Uani 0.5 1 d . . P B -1
P1 P 0.45725(4) 0.08054(2) 0.82646(2) 0.01847(6) Uani 1 1 d . . . . .
O5 O 1.0524(3) -0.0771(2) 0.62126(17) 0.0372(6) Uani 0.5 1 d . . P C -1
O2 O 1.1890(2) -0.01691(17) 0.52111(16) 0.0370(5) Uani 0.5 1 d . . P C -1
O3 O 0.9554(3) 0.0380(2) 0.39265(15) 0.0298(5) Uani 0.5 1 d . . P C -1
O1 O 0.7367(2) 0.08288(16) 0.45701(13) 0.0295(4) Uani 0.5 1 d . . P C -1
F200 F 0.9627(3) -0.17389(17) 0.39046(13) 0.0415(5) Uani 0.5 1 d . . P C -1
F201 F 1.0915(3) -0.23375(17) 0.47815(18) 0.0517(6) Uani 0.5 1 d . . P C -1
F202 F 0.8546(4) -0.22471(19) 0.4806(2) 0.0335(6) Uani 0.5 1 d . . P C -1
F400 F 1.1528(4) 0.1909(2) 0.5253(3) 0.0434(8) Uani 0.5 1 d . . P C -1
F401 F 0.9631(3) 0.25601(16) 0.48802(17) 0.0498(6) Uani 0.5 1 d . . P C -1
F402 F 0.9807(3) 0.21327(17) 0.60116(14) 0.0438(5) Uani 0.5 1 d . . P C -1
S100 S 0.89085(10) 0.06458(6) 0.46569(4) 0.02055(14) Uani 0.5 1 d . . P C -1
N2 N 0.9089(2) -0.00122(16) 0.52799(13) 0.0204(4) Uani 0.5 1 d . . P C -1
S10 S 1.04830(10) -0.05555(6) 0.54274(5) 0.02359(15) Uani 0.5 1 d . . P C -1
C36 C 0.9922(14) -0.1871(10) 0.4685(10) 0.0237(16) Uani 0.5 1 d . . P C -1
C360 C 1.0118(17) 0.1770(11) 0.5224(11) 0.036(3) Uani 0.5 1 d . . P C -1
Ni1 Ni 0.59325(2) 0.15255(2) 0.75416(2) 0.01521(4) 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'
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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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'
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
C5 C00T C1 117.79(11) . .
C5 C00T C7 120.70(11) . .
C1 C00T C7 121.46(10) . .
C5 C00T Ni1 73.69(7) . .
C1 C00T Ni1 66.27(6) . .
C7 C00T Ni1 129.15(8) . .
C2 C1 C00T 121.40(10) . .
C2 C1 C9 118.06(10) . .
C00T C1 C9 120.14(10) . .
C2 C1 Ni1 74.84(6) . .
C00T C1 Ni1 74.66(6) . .
C9 C1 Ni1 116.11(7) . .
C3 C2 C1 118.20(11) . .
C3 C2 C8 120.85(11) . .
C1 C2 C8 120.85(10) . .
C3 C2 Ni1 73.55(7) . .
C1 C2 Ni1 66.21(6) . .
C8 C2 Ni1 128.73(8) . .
C2 C3 C4 121.17(11) . .
C2 C3 Ni1 69.79(7) . .
C4 C3 Ni1 72.17(7) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
Ni1 C3 H3 131.6 . .
C5 C4 C3 119.59(11) . .
C5 C4 C6 120.15(12) . .
C3 C4 C6 120.04(12) . .
C5 C4 Ni1 71.32(7) . .
C3 C4 Ni1 71.23(7) . .
C6 C4 Ni1 134.31(9) . .
C00T C5 C4 121.46(11) . .
C00T C5 Ni1 69.58(7) . .
C4 C5 Ni1 72.13(7) . .
C00T C5 H5 119.3 . .
C4 C5 H5 119.3 . .
Ni1 C5 H5 132.1 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C00T C7 H7A 109.5 . .
C00T C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C00T C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C10 120.70(10) . .
C11 C9 C1 123.76(10) . .
C10 C9 C1 115.37(10) . .
C9 C10 C14 119.56(10) . .
C9 C10 S1 119.88(8) . .
C14 C10 S1 120.51(9) . .
C9 C11 C12 120.92(11) . .
C9 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 117.23(10) . .
C13 C12 C24 121.44(10) . .
C11 C12 C24 121.32(11) . .
C12 C13 C14 123.06(11) . .
C12 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C13 C14 C10 118.50(10) . .
C13 C14 C15 120.08(10) . .
C10 C14 C15 121.34(10) . .
C21 C15 C16 120.30(11) . .
C21 C15 C14 120.47(11) . .
C16 C15 C14 119.22(11) . .
C18 C16 C15 118.94(12) . .
C18 C16 C17 120.62(12) . .
C15 C16 C17 120.43(12) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C16 121.47(13) . .
C19 C18 H18 119.3 . .
C16 C18 H18 119.3 . .
C20 C19 C18 118.54(12) . .
C20 C19 C23 120.44(15) . .
C18 C19 C23 121.01(15) . .
C19 C20 C21 121.82(13) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C15 118.89(12) . .
C20 C21 C22 120.10(12) . .
C15 C21 C22 121.01(11) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C101 C24 C102 110.76(19) . .
C101 C24 C100 108.3(2) . .
C102 C24 C100 107.64(18) . .
C101 C24 C12 109.13(12) . .
C102 C24 C12 108.92(13) . .
C201 C24 C12 109.4(4) . .
C100 C24 C12 112.09(12) . .
C201 C24 C202 113.2(6) . .
C12 C24 C202 115.4(3) . .
C201 C24 C200 103.6(6) . .
C12 C24 C200 110.9(3) . .
C202 C24 C200 103.6(6) . .
P1 C28 H28A 109.5 . .
P1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
P1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
P1 C29 H29A 109.5 . .
P1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
P1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C35 C30 C31 119.48(12) . .
C35 C30 P1 119.01(10) . .
C31 C30 P1 121.50(11) . .
C32 C31 C30 119.52(15) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C33 C32 C31 120.67(15) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 119.98(14) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 120.36(17) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C30 C35 C34 119.94(15) . .
C30 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C24 C100 H10A 109.5 . .
C24 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C24 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C24 C101 H10D 109.5 . .
C24 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
C24 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
C24 C102 H10G 109.5 . .
C24 C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C24 C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
C24 C200 H20A 109.5 . .
C24 C200 H20B 109.5 . .
H20A C200 H20B 109.5 . .
C24 C200 H20C 109.5 . .
H20A C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
C24 C202 H20D 109.5 . .
C24 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
C24 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
C24 C201 H20G 109.5 . .
C24 C201 H20H 109.5 . .
H20G C201 H20H 109.5 . .
C24 C201 H20I 109.5 . .
H20G C201 H20I 109.5 . .
H20H C201 H20I 109.5 . .
C10 S1 Ni1 101.75(4) . .
S20 N1 S2 123.6(3) . .
O201 S2 O200 118.7(4) . .
O201 S2 N1 116.4(4) . .
O200 S2 N1 107.2(3) . .
O201 S2 C37 103.4(5) . .
O200 S2 C37 106.4(5) . .
N1 S2 C37 102.8(5) . .
O41 S20 O40 117.9(4) . .
O41 S20 N1 117.7(3) . .
O40 S20 N1 107.5(3) . .
O41 S20 C370 104.8(4) . .
O40 S20 C370 103.7(4) . .
N1 S20 C370 103.1(4) . .
F500 C37 F501 110.2(10) . .
F500 C37 F502 106.1(10) . .
F501 C37 F502 100.0(9) . .
F500 C37 S2 116.4(9) . .
F501 C37 S2 113.4(8) . .
F502 C37 S2 109.2(8) . .
F100 C370 F101 110.6(8) . .
F100 C370 F102 110.7(6) . .
F101 C370 F102 107.8(6) . .
F100 C370 S20 109.9(5) . .
F101 C370 S20 109.3(5) . .
F102 C370 S20 108.4(7) . .
C28 P1 C30 105.64(7) . .
C28 P1 C29 104.78(9) . .
C30 P1 C29 104.19(6) . .
C28 P1 Ni1 112.59(6) . .
C30 P1 Ni1 115.38(4) . .
C29 P1 Ni1 113.28(5) . .
O3 S100 O1 118.72(14) . .
O3 S100 N2 116.93(15) . .
O1 S100 N2 107.66(12) . .
O3 S100 C360 102.3(6) . .
O1 S100 C360 107.1(6) . .
N2 S100 C360 102.1(5) . .
S10 N2 S100 124.80(13) . .
O5 S10 O2 119.43(16) . .
O5 S10 N2 107.85(14) . .
O2 S10 N2 116.74(13) . .
O5 S10 C36 100.6(5) . .
O2 S10 C36 103.0(4) . .
N2 S10 C36 107.1(5) . .
F201 C36 F202 116.0(10) . .
F201 C36 F200 113.8(12) . .
F202 C36 F200 104.1(9) . .
F201 C36 S10 110.7(8) . .
F202 C36 S10 106.1(10) . .
F200 C36 S10 105.2(8) . .
F400 C360 F402 110.0(11) . .
F400 C360 F401 103.1(10) . .
F402 C360 F401 96.6(11) . .
F400 C360 S100 122.2(12) . .
F402 C360 S100 113.1(9) . .
F401 C360 S100 108.0(9) . .
C1 Ni1 S1 86.86(3) . .
C1 Ni1 P1 175.19(3) . .
S1 Ni1 P1 88.388(12) . .
C1 Ni1 C00T 39.07(4) . .
S1 Ni1 C00T 102.76(3) . .
P1 Ni1 C00T 142.04(3) . .
C1 Ni1 C2 38.96(4) . .
S1 Ni1 C2 103.39(3) . .
P1 Ni1 C2 143.58(3) . .
C00T Ni1 C2 69.36(4) . .
C1 Ni1 C3 68.11(4) . .
S1 Ni1 C3 137.19(3) . .
P1 Ni1 C3 116.16(3) . .
C00T Ni1 C3 79.62(4) . .
C2 Ni1 C3 36.65(4) . .
C1 Ni1 C5 68.05(4) . .
S1 Ni1 C5 136.59(4) . .
P1 Ni1 C5 115.32(3) . .
C00T Ni1 C5 36.73(4) . .
C2 Ni1 C5 79.29(4) . .
C3 Ni1 C5 65.88(5) . .
C1 Ni1 C4 80.46(4) . .
S1 Ni1 C4 167.32(3) . .
P1 Ni1 C4 104.28(3) . .
C00T Ni1 C4 66.88(4) . .
C2 Ni1 C4 66.69(4) . .
C3 Ni1 C4 36.60(4) . .
C5 Ni1 C4 36.55(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C00T C5 1.4008(16) .
C00T C1 1.4344(16) .
C00T C7 1.4995(17) .
C00T Ni1 2.1949(12) .
C1 C2 1.4318(16) .
C1 C9 1.4938(15) .
C1 Ni1 2.0836(11) .
C2 C3 1.3981(16) .
C2 C8 1.5020(17) .
C2 Ni1 2.1979(11) .
C3 C4 1.4145(17) .
C3 Ni1 2.2462(12) .
C3 H3 0.9500 .
C4 C5 1.4131(18) .
C4 C6 1.5032(16) .
C4 Ni1 2.2585(11) .
C5 Ni1 2.2479(12) .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.3926(16) .
C9 C10 1.3981(15) .
C10 C14 1.4005(15) .
C10 S1 1.7721(11) .
C11 C12 1.4024(16) .
C11 H11 0.9500 .
C12 C13 1.3953(17) .
C12 C24 1.5326(16) .
C13 C14 1.3971(16) .
C13 H13 0.9500 .
C14 C15 1.4927(16) .
C15 C21 1.3983(17) .
C15 C16 1.4040(17) .
C16 C18 1.3974(18) .
C16 C17 1.504(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.389(2) .
C18 H18 0.9500 .
C19 C20 1.386(2) .
C19 C23 1.5138(19) .
C20 C21 1.3955(17) .
C20 H20 0.9500 .
C21 C22 1.5070(19) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C101 1.516(3) .
C24 C102 1.520(3) .
C24 C201 1.524(9) .
C24 C100 1.525(3) .
C24 C202 1.549(8) .
C24 C200 1.556(8) .
C28 P1 1.8015(15) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 P1 1.8140(14) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.3860(19) .
C30 C31 1.3951(17) .
C30 P1 1.8069(12) .
C31 C32 1.392(2) .
C31 H31 0.9500 .
C32 C33 1.368(3) .
C32 H32 0.9500 .
C33 C34 1.377(3) .
C33 H33 0.9500 .
C34 C35 1.390(2) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
C102 H10I 0.9800 .
C200 H20A 0.9800 .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
C202 H20D 0.9800 .
C202 H20E 0.9800 .
C202 H20F 0.9800 .
C201 H20G 0.9800 .
C201 H20H 0.9800 .
C201 H20I 0.9800 .
S1 Ni1 2.1729(3) .
N1 S20 1.578(6) .
N1 S2 1.586(5) .
S2 O201 1.411(5) .
S2 O200 1.426(6) .
S2 C37 1.788(12) .
S20 O41 1.412(4) .
S20 O40 1.440(4) .
S20 C370 1.869(9) .
C37 F500 1.234(13) .
C37 F501 1.306(13) .
C37 F502 1.407(14) .
C370 F100 1.284(11) .
C370 F101 1.299(10) .
C370 F102 1.328(8) .
P1 Ni1 2.1748(3) .
O5 S10 1.429(3) .
O2 S10 1.437(2) .
O3 S100 1.430(2) .
O1 S100 1.432(2) .
F200 C36 1.369(16) .
F201 C36 1.194(16) .
F202 C36 1.338(12) .
F400 C360 1.243(16) .
F401 C360 1.469(16) .
F402 C360 1.387(18) .
S100 N2 1.574(2) .
S100 C360 1.756(14) .
N2 S10 1.574(2) .
S10 C36 1.922(14) .
