#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/64/4106436.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_4106436
loop_
_publ_author_name
'Edwin C. Constable'
'Guoqi Zhang'
'Daniel Häussinger'
'Catherine E. Housecroft'
'Jennifer A. Zampese'
_publ_section_title
;
 Metallohosts with a Heart of Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10776
_journal_page_last               10779
_journal_paper_doi               10.1021/ja204888w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'2(C48 H45 N3 Ni3 O6 S3), C60, C6 H4 Cl2 0.25(H2 O)'
_chemical_formula_sum            'C162 H94.5 Cl2 N6 Ni6 O12.25 S6'
_chemical_formula_weight         2936.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.936(2)
_cell_angle_beta                 94.129(2)
_cell_angle_gamma                94.028(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2134(15)
_cell_length_b                   16.8326(17)
_cell_length_c                   27.248(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      3.29
_cell_volume                     6020.1(11)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ and ω 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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            107293
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.8207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1846
_refine_ls_number_reflns         30466
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1164P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                17799
_reflns_number_total             30466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204888w_si_001_4.cif
_cod_data_source_block           gq192
_cod_original_cell_volume        6020.0(11)
_cod_original_sg_symbol_Hall     -P1
_cod_original_formula_sum        'C162 H94.50 Cl2 N6 Ni6 O12.25 S6'
_cod_database_code               4106436
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1B Ni 0.44069(5) 0.25701(3) 0.19106(2) 0.01838(14) Uani 1 1 d . . .
Ni2B Ni 0.37547(4) 0.12802(3) 0.08230(2) 0.01575(13) Uani 1 1 d . . .
Ni3B Ni 0.18869(5) 0.24606(4) 0.13337(2) 0.02146(15) Uani 1 1 d . . .
S1B S 0.27978(10) 0.23074(7) 0.20354(5) 0.0231(3) Uani 1 1 d . . .
S2B S 0.43395(9) 0.13251(7) 0.15972(4) 0.0189(2) Uani 1 1 d . . .
S3B S 0.22199(9) 0.12393(7) 0.11168(5) 0.0208(3) Uani 1 1 d . . .
N1B N 0.4354(3) 0.3585(2) 0.22324(16) 0.0238(9) Uani 1 1 d . . .
N2B N 0.5099(3) 0.1187(2) 0.06452(15) 0.0171(8) Uani 1 1 d . . .
N3B N 0.1125(3) 0.2505(3) 0.07260(17) 0.0268(10) Uani 1 1 d . . .
O1B O 0.5807(2) 0.26872(18) 0.18552(13) 0.0209(7) Uani 1 1 d . . .
O2B O 0.7641(3) 0.26511(19) 0.15763(14) 0.0256(8) Uani 1 1 d . . .
O3B O 0.3192(2) 0.12242(19) 0.01717(12) 0.0188(7) Uani 1 1 d . . .
O4B O 0.2153(3) 0.1506(2) -0.06610(12) 0.0234(7) Uani 1 1 d . . .
O5B O 0.1538(3) 0.3447(2) 0.15699(15) 0.0332(9) Uani 1 1 d . . .
O6B O 0.1378(4) 0.4819(3) 0.2045(2) 0.0761(19) Uani 1 1 d . . .
C1B C 0.2642(4) 0.3160(3) 0.2455(2) 0.0318(13) Uani 1 1 d . . .
H1BA H 0.1926 0.3301 0.2427 0.038 Uiso 1 1 calc R . .
H1BB H 0.2816 0.3026 0.2799 0.038 Uiso 1 1 calc R . .
C2B C 0.3339(4) 0.3858(3) 0.2323(2) 0.0304(12) Uani 1 1 d . . .
H2BA H 0.3044 0.4092 0.2024 0.036 Uiso 1 1 calc R . .
H2BB H 0.3406 0.4274 0.2596 0.036 Uiso 1 1 calc R . .
C3B C 0.5125(4) 0.4090(3) 0.2356(2) 0.0287(12) Uani 1 1 d . . .
H3BA H 0.4996 0.4562 0.2540 0.034 Uiso 1 1 calc R . .
C4B C 0.6152(4) 0.4006(3) 0.2242(2) 0.0274(12) Uani 1 1 d . . .
C5B C 0.6434(4) 0.3321(3) 0.19850(18) 0.0211(10) Uani 1 1 d . . .
C6B C 0.7437(4) 0.3324(3) 0.1839(2) 0.0251(11) Uani 1 1 d . . .
C7B C 0.8125(4) 0.3985(3) 0.1948(2) 0.0327(13) Uani 1 1 d . . .
H7BA H 0.8803 0.3972 0.1854 0.039 Uiso 1 1 calc R . .
C8B C 0.7818(5) 0.4669(4) 0.2195(3) 0.0429(16) Uani 1 1 d . . .
H8BA H 0.8280 0.5128 0.2259 0.051 Uiso 1 1 calc R . .
C9B C 0.6859(5) 0.4672(3) 0.2342(2) 0.0376(14) Uani 1 1 d . . .
H9BA H 0.6659 0.5132 0.2516 0.045 Uiso 1 1 calc R . .
C10B C 0.8574(4) 0.2672(3) 0.1335(2) 0.0263(11) Uani 1 1 d . . .
H10A H 0.9169 0.2735 0.1580 0.032 Uiso 1 1 calc R . .
H10B H 0.8613 0.3120 0.1114 0.032 Uiso 1 1 calc R . .
C11B C 0.8545(4) 0.1889(3) 0.1048(2) 0.0249(11) Uani 1 1 d . . .
C12B C 0.8388(4) 0.1824(3) 0.0538(2) 0.0335(13) Uani 1 1 d . . .
H12A H 0.8338 0.2292 0.0360 0.040 Uiso 1 1 calc R . .
C13B C 0.8305(5) 0.1084(4) 0.0287(2) 0.0395(15) Uani 1 1 d . . .
H13A H 0.8211 0.1043 -0.0063 0.047 Uiso 1 1 calc R . .
C14B C 0.8357(4) 0.0404(4) 0.0547(2) 0.0375(14) Uani 1 1 d . . .
H14A H 0.8294 -0.0105 0.0376 0.045 Uiso 1 1 calc R . .
C15B C 0.8503(4) 0.0463(3) 0.1060(2) 0.0341(13) Uani 1 1 d . . .
H15A H 0.8528 -0.0008 0.1237 0.041 Uiso 1 1 calc R . .
C16B C 0.8611(4) 0.1198(3) 0.1309(2) 0.0260(11) Uani 1 1 d . . .
H16A H 0.8730 0.1237 0.1658 0.031 Uiso 1 1 calc R . .
C17B C 0.5621(4) 0.1030(3) 0.15164(19) 0.0238(11) Uani 1 1 d . . .
H17A H 0.6095 0.1263 0.1793 0.029 Uiso 1 1 calc R . .
H17B H 0.5628 0.0442 0.1513 0.029 Uiso 1 1 calc R . .
C18B C 0.5955(4) 0.1326(3) 0.10332(18) 0.0216(10) Uani 1 1 d . . .
H18A H 0.6167 0.1903 0.1074 0.026 Uiso 1 1 calc R . .
H18B H 0.6544 0.1041 0.0933 0.026 Uiso 1 1 calc R . .
C19B C 0.5354(4) 0.1034(3) 0.02082(18) 0.0186(10) Uani 1 1 d . . .
H19A H 0.6038 0.0913 0.0177 0.022 Uiso 1 1 calc R . .
C20B C 0.4712(4) 0.1026(3) -0.02373(18) 0.0180(10) Uani 1 1 d . . .
C21B C 0.3676(4) 0.1176(2) -0.02299(17) 0.0161(9) Uani 1 1 d . . .
C22B C 0.3144(4) 0.1314(3) -0.06880(18) 0.0198(10) Uani 1 1 d . . .
C23B C 0.3623(4) 0.1275(3) -0.11188(19) 0.0262(11) Uani 1 1 d . . .
H23A H 0.3260 0.1377 -0.1420 0.031 Uiso 1 1 calc R . .
C24B C 0.4642(4) 0.1085(3) -0.1120(2) 0.0276(12) Uani 1 1 d . . .
H24A H 0.4957 0.1037 -0.1422 0.033 Uiso 1 1 calc R . .
C25B C 0.5172(4) 0.0971(3) -0.06897(19) 0.0242(11) Uani 1 1 d . . .
H25A H 0.5864 0.0851 -0.0691 0.029 Uiso 1 1 calc R . .
C26B C 0.1649(4) 0.1763(3) -0.11035(19) 0.0255(11) Uani 1 1 d . . .
H26A H 0.1656 0.1349 -0.1375 0.031 Uiso 1 1 calc R . .
H26B H 0.2002 0.2261 -0.1203 0.031 Uiso 1 1 calc R . .
C27B C 0.0576(4) 0.1903(3) -0.10015(19) 0.0244(11) Uani 1 1 d . . .
C28B C 0.0309(4) 0.2659(3) -0.0864(2) 0.0317(13) Uani 1 1 d . . .
H28A H 0.0816 0.3090 -0.0822 0.038 Uiso 1 1 calc R . .
C29B C -0.0691(5) 0.2791(3) -0.0787(2) 0.0360(14) Uani 1 1 d . . .
H29A H -0.0865 0.3313 -0.0694 0.043 Uiso 1 1 calc R . .
C30B C -0.1437(4) 0.2170(4) -0.0843(2) 0.0342(13) Uani 1 1 d . . .
H30A H -0.2122 0.2264 -0.0788 0.041 Uiso 1 1 calc R . .
C31B C -0.1181(4) 0.1405(3) -0.0981(2) 0.0335(13) Uani 1 1 d . . .
H31A H -0.1690 0.0975 -0.1022 0.040 Uiso 1 1 calc R . .
C32B C -0.0185(4) 0.1278(3) -0.1056(2) 0.0297(12) Uani 1 1 d . . .
H32A H -0.0012 0.0756 -0.1148 0.036 Uiso 1 1 calc R . .
C33B C 0.1244(4) 0.1074(3) 0.0610(2) 0.0274(12) Uani 1 1 d . . .
H33A H 0.1430 0.0649 0.0376 0.033 Uiso 1 1 calc R . .
H33B H 0.0586 0.0899 0.0738 0.033 Uiso 1 1 calc R . .
C34B C 0.1147(4) 0.1838(3) 0.0353(2) 0.0302(12) Uani 1 1 d . . .
H34A H 0.1731 0.1935 0.0150 0.036 Uiso 1 1 calc R . .
H34B H 0.0514 0.1798 0.0133 0.036 Uiso 1 1 calc R . .
C35B C 0.0637(4) 0.3100(3) 0.0587(2) 0.0313(13) Uani 1 1 d . . .
H35A H 0.0297 0.3046 0.0267 0.038 Uiso 1 1 calc R . .
C36B C 0.0555(4) 0.3828(3) 0.0862(3) 0.0355(14) Uani 1 1 d . . .
C37B C 0.1012(4) 0.3965(3) 0.1342(2) 0.0314(13) Uani 1 1 d . . .
C38B C 0.0888(5) 0.4716(4) 0.1589(3) 0.0475(18) Uani 1 1 d . . .
C39B C 0.0300(5) 0.5271(4) 0.1365(3) 0.055(2) Uani 1 1 d . . .
H39A H 0.0191 0.5755 0.1541 0.066 Uiso 1 1 calc R . .
C40B C -0.0130(5) 0.5119(4) 0.0885(3) 0.056(2) Uani 1 1 d . . .
H40A H -0.0509 0.5509 0.0731 0.067 Uiso 1 1 calc R . .
C41B C -0.0010(5) 0.4418(4) 0.0635(3) 0.0473(18) Uani 1 1 d . . .
H41A H -0.0305 0.4319 0.0308 0.057 Uiso 1 1 calc R . .
C42B C 0.1516(8) 0.5621(5) 0.2264(4) 0.086(3) Uani 1 1 d U A .
H42A H 0.0957 0.5718 0.2478 0.104 Uiso 1 1 calc R . .
H42B H 0.1496 0.6007 0.2002 0.104 Uiso 1 1 calc R . .
C43B C 0.2486(7) 0.5736(4) 0.2554(3) 0.062(2) Uani 1 1 d U . .
C44B C 0.3325(17) 0.6008(11) 0.2463(8) 0.062(5) Uani 0.50 1 d P A 1
H44A H 0.3381 0.6224 0.2150 0.074 Uiso 0.50 1 calc PR A 1
C45B C 0.429(2) 0.6035(13) 0.2801(11) 0.051(6) Uani 0.50 1 d PU A 1
H45B H 0.4937 0.6217 0.2702 0.062 Uiso 0.50 1 calc PR A 1
C46B C 0.4152(19) 0.5783(12) 0.3250(8) 0.063(6) Uani 0.50 1 d PU A 1
H46A H 0.4711 0.5835 0.3492 0.075 Uiso 0.50 1 calc PR A 1
C47B C 0.3250(15) 0.5456(11) 0.3373(6) 0.068(4) Uani 0.50 1 d PU A 1
H47A H 0.3197 0.5246 0.3688 0.082 Uiso 0.50 1 calc PR A 1
C48B C 0.2382(15) 0.5425(11) 0.3036(7) 0.064(4) Uani 0.50 1 d PU A 1
H48A H 0.1743 0.5204 0.3123 0.077 Uiso 0.50 1 calc PR A 1
C44' C 0.312(2) 0.5966(12) 0.2165(10) 0.088(7) Uani 0.50 1 d PU A 2
H44C H 0.2860 0.5944 0.1831 0.106 Uiso 0.50 1 calc PR A 2
C45' C 0.396(3) 0.6177(12) 0.2279(10) 0.091(7) Uani 0.50 1 d PU A 2
H45C H 0.4316 0.6353 0.2010 0.109 Uiso 0.50 1 calc PR A 2
C46' C 0.450(2) 0.6227(15) 0.2676(18) 0.092(14) Uani 0.50 1 d P A 2
H46C H 0.5199 0.6401 0.2704 0.110 Uiso 0.50 1 calc PR A 2
C47' C 0.394(2) 0.5993(13) 0.3086(12) 0.072(7) Uani 0.50 1 d PU A 2
H47B H 0.4268 0.5988 0.3407 0.086 Uiso 0.50 1 calc PR A 2
C48' C 0.2867(16) 0.5767(11) 0.2997(7) 0.064(4) Uani 0.50 1 d PU A 2
H48B H 0.2458 0.5646 0.3260 0.077 Uiso 0.50 1 calc PR A 2
Ni1A Ni 0.13095(5) 0.12199(4) -0.25215(2) 0.01796(14) Uani 1 1 d . . .
Ni2A Ni 0.32645(5) 0.22320(4) -0.31651(2) 0.01928(14) Uani 1 1 d . . .
Ni3A Ni 0.08677(5) 0.30281(3) -0.31061(2) 0.01863(14) Uani 1 1 d . . .
S1A S 0.08804(9) 0.24492(7) -0.23891(4) 0.0210(3) Uani 1 1 d . . .
S2A S 0.29121(9) 0.17342(7) -0.24663(5) 0.0213(3) Uani 1 1 d . . .
S3A S 0.25001(10) 0.33148(7) -0.29314(5) 0.0222(3) Uani 1 1 d . . .
N1A N -0.0056(3) 0.0848(2) -0.24857(15) 0.0203(9) Uani 1 1 d . . .
N2A N 0.3886(3) 0.1297(2) -0.33419(15) 0.0203(9) Uani 1 1 d . . .
N3A N 0.0948(3) 0.3589(2) -0.36876(15) 0.0230(9) Uani 1 1 d . . .
O1A O 0.1736(2) 0.01963(19) -0.26186(13) 0.0218(7) Uani 1 1 d . . .
O2A O 0.2677(3) -0.10894(19) -0.28171(14) 0.0269(8) Uani 1 1 d . . .
O3A O 0.3688(3) 0.2758(2) -0.36984(13) 0.0265(8) Uani 1 1 d . . .
O4A O 0.4072(3) 0.3780(2) -0.43380(15) 0.0346(9) Uani 1 1 d . . .
O5A O -0.0529(3) 0.2828(2) -0.31996(13) 0.0240(8) Uani 1 1 d . . .
O6A O -0.2397(3) 0.2249(2) -0.32101(14) 0.0302(9) Uani 1 1 d . . .
C1A C -0.0437(4) 0.2224(3) -0.22539(19) 0.0239(11) Uani 1 1 d . . .
H1AA H -0.0477 0.2186 -0.1894 0.029 Uiso 1 1 calc R . .
H1AB H -0.0856 0.2657 -0.2363 0.029 Uiso 1 1 calc R . .
C2A C -0.0839(4) 0.1439(3) -0.2522(2) 0.0230(11) Uani 1 1 d . . .
H2AA H -0.1460 0.1230 -0.2374 0.028 Uiso 1 1 calc R . .
H2AB H -0.1021 0.1527 -0.2872 0.028 Uiso 1 1 calc R . .
C3A C -0.0390(4) 0.0121(3) -0.24430(19) 0.0238(11) Uani 1 1 d . . .
H3AA H -0.1085 0.0028 -0.2380 0.029 Uiso 1 1 calc R . .
C4A C 0.0193(4) -0.0560(3) -0.24825(19) 0.0234(11) Uani 1 1 d . . .
C5A C 0.1213(4) -0.0489(3) -0.25909(18) 0.0206(10) Uani 1 1 d . . .
C6A C 0.1694(4) -0.1202(3) -0.26835(19) 0.0236(11) Uani 1 1 d . . .
C7A C 0.1193(4) -0.1935(3) -0.2638(2) 0.0319(13) Uani 1 1 d . . .
H7AA H 0.1538 -0.2406 -0.2690 0.038 Uiso 1 1 calc R . .
C8A C 0.0177(4) -0.1996(3) -0.2516(2) 0.0351(14) Uani 1 1 d . . .
H8AA H -0.0164 -0.2505 -0.2487 0.042 Uiso 1 1 calc R . .
C9A C -0.0316(4) -0.1326(3) -0.2440(2) 0.0305(12) Uani 1 1 d . . .
H9AA H -0.1004 -0.1367 -0.2358 0.037 Uiso 1 1 calc R . .
C10A C 0.3149(5) -0.1799(3) -0.2964(2) 0.0379(15) Uani 1 1 d . . .
H10C H 0.2670 -0.2147 -0.3191 0.046 Uiso 1 1 calc R . .
H10D H 0.3334 -0.2098 -0.2672 0.046 Uiso 1 1 calc R . .
C11A C 0.4088(4) -0.1560(3) -0.3219(2) 0.0255(11) Uani 1 1 d . . .
C12A C 0.4027(4) -0.1212(3) -0.3672(2) 0.0324(13) Uani 1 1 d . . .
H12B H 0.3381 -0.1097 -0.3816 0.039 Uiso 1 1 calc R . .
C13A C 0.4883(5) -0.1031(4) -0.3915(2) 0.0385(14) Uani 1 1 d . . .
H13B H 0.4826 -0.0791 -0.4223 0.046 Uiso 1 1 calc R . .
C14A C 0.5819(5) -0.1199(4) -0.3711(3) 0.0440(16) Uani 1 1 d . . .
H14B H 0.6412 -0.1083 -0.3880 0.053 Uiso 1 1 calc R . .
C15A C 0.5896(5) -0.1537(4) -0.3261(3) 0.0518(19) Uani 1 1 d . . .
H15B H 0.6544 -0.1653 -0.3120 0.062 Uiso 1 1 calc R . .
C16A C 0.5033(5) -0.1708(3) -0.3013(2) 0.0352(13) Uani 1 1 d . . .
H16B H 0.5095 -0.1928 -0.2699 0.042 Uiso 1 1 calc R . .
C17A C 0.3758(4) 0.0916(3) -0.24926(19) 0.0242(11) Uani 1 1 d . . .
H17C H 0.4455 0.1110 -0.2363 0.029 Uiso 1 1 calc R . .
H17D H 0.3514 0.0483 -0.2288 0.029 Uiso 1 1 calc R . .
C18A C 0.3763(4) 0.0606(3) -0.30219(18) 0.0218(10) Uani 1 1 d . . .
H18C H 0.4331 0.0258 -0.3057 0.026 Uiso 1 1 calc R . .
H18D H 0.3117 0.0287 -0.3124 0.026 Uiso 1 1 calc R . .
C19A C 0.4359(3) 0.1167(3) -0.37385(18) 0.0211(10) Uani 1 1 d . . .
H19B H 0.4617 0.0658 -0.3786 0.025 Uiso 1 1 calc R . .
C20A C 0.4524(4) 0.1726(3) -0.41093(18) 0.0222(10) Uani 1 1 d . . .
C21A C 0.4184(4) 0.2494(3) -0.40600(18) 0.0234(11) Uani 1 1 d . . .
C22A C 0.4409(4) 0.3038(3) -0.4430(2) 0.0278(12) Uani 1 1 d . . .
C23A C 0.4912(4) 0.2800(3) -0.4832(2) 0.0332(13) Uani 1 1 d . . .
H23B H 0.5039 0.3161 -0.5081 0.040 Uiso 1 1 calc R . .
C24A C 0.5236(4) 0.2029(4) -0.4873(2) 0.0340(13) Uani 1 1 d . . .
H24B H 0.5589 0.1872 -0.5150 0.041 Uiso 1 1 calc R . .
C25A C 0.5053(4) 0.1500(3) -0.45233(19) 0.0276(12) Uani 1 1 d . . .
H25B H 0.5280 0.0978 -0.4556 0.033 Uiso 1 1 calc R . .
C26A C 0.4410(6) 0.4401(4) -0.4642(3) 0.0479(17) Uani 1 1 d . . .
H26C H 0.4104 0.4299 -0.4983 0.058 Uiso 1 1 calc R . .
H26D H 0.5160 0.4428 -0.4648 0.058 Uiso 1 1 calc R . .
C27A C 0.4074(6) 0.5177(4) -0.4417(3) 0.0476(18) Uani 1 1 d . . .
C28A C 0.4659(7) 0.5585(5) -0.4032(4) 0.081(3) Uani 1 1 d . . .
H28B H 0.5259 0.5370 -0.3899 0.097 Uiso 1 1 calc R . .
C29A C 0.4375(10) 0.6314(6) -0.3835(4) 0.097(4) Uani 1 1 d U . .
H29B H 0.4780 0.6607 -0.3576 0.116 Uiso 1 1 calc R . .
C30A C 0.3476(11) 0.6593(5) -0.4036(4) 0.093(4) Uani 1 1 d . . .
H30B H 0.3261 0.7082 -0.3905 0.112 Uiso 1 1 calc R . .
C31A C 0.2905(9) 0.6195(6) -0.4408(3) 0.089(4) Uani 1 1 d . . .
H31B H 0.2295 0.6397 -0.4539 0.107 Uiso 1 1 calc R . .
C32A C 0.3216(7) 0.5490(4) -0.4596(3) 0.065(2) Uani 1 1 d . . .
H32B H 0.2815 0.5211 -0.4863 0.078 Uiso 1 1 calc R . .
C33A C 0.2673(4) 0.4053(3) -0.3395(2) 0.0279(12) Uani 1 1 d . . .
H33C H 0.2527 0.4585 -0.3259 0.034 Uiso 1 1 calc R . .
H33D H 0.3386 0.4082 -0.3486 0.034 Uiso 1 1 calc R . .
C34A C 0.1965(4) 0.3816(3) -0.3845(2) 0.0258(11) Uani 1 1 d . . .
H34C H 0.1929 0.4268 -0.4062 0.031 Uiso 1 1 calc R . .
H34D H 0.2221 0.3362 -0.4032 0.031 Uiso 1 1 calc R . .
C35A C 0.0188(4) 0.3775(3) -0.3974(2) 0.0273(12) Uani 1 1 d . . .
H35B H 0.0340 0.4113 -0.4232 0.033 Uiso 1 1 calc R . .
C36A C -0.0855(4) 0.3523(3) -0.39396(19) 0.0256(11) Uani 1 1 d . . .
C37A C -0.1141(4) 0.3031(3) -0.35632(18) 0.0201(10) Uani 1 1 d . . .
C38A C -0.2180(4) 0.2717(3) -0.35871(19) 0.0235(11) Uani 1 1 d . . .
C39A C -0.2863(4) 0.2884(3) -0.39659(19) 0.0250(11) Uani 1 1 d . . .
H39B H -0.3543 0.2655 -0.3981 0.030 Uiso 1 1 calc R . .
C40A C -0.2559(4) 0.3395(3) -0.4335(2) 0.0334(13) Uani 1 1 d . . .
H40B H -0.3035 0.3514 -0.4593 0.040 Uiso 1 1 calc R . .
C41A C -0.1575(4) 0.3714(3) -0.4315(2) 0.0341(13) Uani 1 1 d . . .
H41B H -0.1374 0.4068 -0.4556 0.041 Uiso 1 1 calc R . .
C42A C -0.3397(4) 0.1867(3) -0.3231(2) 0.0298(12) Uani 1 1 d . . .
H42C H -0.3531 0.1509 -0.3532 0.036 Uiso 1 1 calc R . .
H42D H -0.3912 0.2266 -0.3232 0.036 Uiso 1 1 calc R . .
C43A C -0.3429(4) 0.1397(3) -0.2776(2) 0.0272(12) Uani 1 1 d . . .
C44A C -0.3386(4) 0.1800(3) -0.2321(2) 0.0294(12) Uani 1 1 d . . .
H44B H -0.3397 0.2365 -0.2301 0.035 Uiso 1 1 calc R . .
C45A C -0.3326(4) 0.1391(3) -0.1896(2) 0.0299(12) Uani 1 1 d . . .
H45A H -0.3286 0.1675 -0.1584 0.036 Uiso 1 1 calc R . .
C46A C -0.3323(4) 0.0572(3) -0.1922(2) 0.0314(13) Uani 1 1 d . . .
H46B H -0.3283 0.0292 -0.1628 0.038 Uiso 1 1 calc R . .
C47A C -0.3379(4) 0.0158(3) -0.2375(2) 0.0309(13) Uani 1 1 d . . .
H47C H -0.3390 -0.0408 -0.2395 0.037 Uiso 1 1 calc R . .
C48A C -0.3418(4) 0.0575(3) -0.2804(2) 0.0306(12) Uani 1 1 d . . .
H48C H -0.3437 0.0293 -0.3116 0.037 Uiso 1 1 calc R . .
C50A C 0.2068(7) 0.1378(7) -0.4631(4) 0.086(4) Uani 1 1 d . . .
C51A C 0.1903(8) 0.1085(7) -0.4224(5) 0.094(3) Uani 1 1 d . . .
C52A C 0.2240(7) 0.0208(5) -0.4207(4) 0.073(3) Uani 1 1 d . . .
C53A C 0.2571(5) -0.0131(5) -0.4599(3) 0.057(2) Uani 1 1 d . . .
C54A C 0.2647(6) 0.0303(7) -0.5112(5) 0.093(4) Uani 1 1 d D . .
C55A C 0.2417(7) 0.0996(7) -0.5061(6) 0.112(4) Uani 1 1 d DU . .
C56A C 0.1218(9) 0.1937(5) -0.4821(4) 0.078(3) Uani 1 1 d . . .
C57A C 0.0384(7) 0.2013(4) -0.4564(4) 0.064(2) Uani 1 1 d . . .
C58A C 0.0315(7) 0.1636(5) -0.4129(4) 0.075(3) Uani 1 1 d . . .
C59A C 0.1055(7) 0.1182(5) -0.3960(3) 0.072(3) Uani 1 1 d . . .
C60A C 0.0843(10) 0.0396(6) -0.3751(3) 0.088(3) Uani 1 1 d U . .
C61A C 0.1606(7) -0.0186(5) -0.3930(3) 0.063(2) Uani 1 1 d . . .
C62A C 0.1262(5) -0.0954(5) -0.4036(3) 0.0488(18) Uani 1 1 d . . .
C63A C 0.1584(5) -0.1374(4) -0.4461(3) 0.0465(18) Uani 1 1 d . . .
C64A C 0.2270(5) -0.0943(5) -0.4752(2) 0.052(2) Uani 1 1 d . . .
C65A C 0.2130(6) -0.1039(6) -0.5273(3) 0.070(3) Uani 1 1 d . . .
C66A C 0.2331(5) -0.0265(5) -0.5515(3) 0.062(2) Uani 1 1 d . . .
C67A C 0.1724(7) -0.0089(7) -0.5925(3) 0.079(3) Uani 1 1 d . . .
C68A C 0.1454(6) 0.0733(8) -0.5931(4) 0.086(4) Uani 1 1 d . . .
C69A C 0.1819(7) 0.1248(6) -0.5518(4) 0.078(3) Uani 1 1 d . . .
C70A C 0.1169(9) 0.1821(6) -0.5325(5) 0.096(4) Uani 1 1 d . . .
C71A C -0.0633(9) 0.1979(5) -0.4821(4) 0.087(3) Uani 1 1 d . . .
C72A C -0.0722(8) 0.1313(7) -0.4068(4) 0.083(3) Uani 1 1 d . . .
C73A C -0.0039(11) 0.0075(9) -0.3716(3) 0.105(4) Uani 1 1 d U . .
C74A C -0.0462(9) -0.0748(9) -0.3849(4) 0.102(4) Uani 1 1 d . . .
C75A C 0.0178(7) -0.1215(8) -0.3987(4) 0.105(5) Uani 1 1 d . . .
C76A C -0.0234(7) -0.1832(5) -0.4443(4) 0.087(4) Uani 1 1 d . . .
C77A C 0.0751(8) -0.1896(4) -0.4704(4) 0.078(3) Uani 1 1 d . . .
C78A C 0.1381(7) -0.1529(6) -0.5486(4) 0.084(3) Uani 1 1 d . . .
C79A C 0.0934(8) -0.0609(9) -0.6120(4) 0.095(4) Uani 1 1 d . . .
C50B C 0.6359(6) 0.3680(4) 0.0711(3) 0.058(2) Uani 1 1 d . . .
C51B C 0.5844(6) 0.4100(4) 0.1081(3) 0.0490(17) Uani 1 1 d . . .
C52B C 0.4738(7) 0.3975(4) 0.1082(3) 0.063(2) Uani 1 1 d . . .
C53B C 0.4177(6) 0.3433(5) 0.0720(4) 0.071(3) Uani 1 1 d . . .
C54B C 0.4673(7) 0.3035(4) 0.0387(3) 0.062(2) Uani 1 1 d U . .
C55B C 0.5804(6) 0.3153(3) 0.0378(3) 0.0484(18) Uani 1 1 d . . .
C56B C 0.7160(6) 0.4213(5) 0.0561(4) 0.064(2) Uani 1 1 d . . .
C57B C 0.7121(6) 0.5037(6) 0.0863(4) 0.085(3) Uani 1 1 d . . .
C58B C 0.6274(5) 0.4905(4) 0.1179(2) 0.0409(15) Uani 1 1 d . . .
C59B C 0.5655(7) 0.5512(5) 0.1264(3) 0.061(2) Uani 1 1 d . . .
C60B C 0.4617(9) 0.5381(7) 0.1253(3) 0.084(3) Uani 1 1 d . . .
C61B C 0.4173(7) 0.4685(7) 0.1180(3) 0.072(3) Uani 1 1 d . . .
C62B C 0.3144(6) 0.4532(6) 0.0830(3) 0.066(2) Uani 1 1 d . . .
C63B C 0.3218(5) 0.3773(4) 0.0581(3) 0.056(2) Uani 1 1 d U . .
C64B C 0.2846(5) 0.3653(4) 0.0066(4) 0.057(2) Uani 1 1 d . . .
C65B C 0.3383(6) 0.3253(4) -0.0279(4) 0.074(3) Uani 1 1 d . . .
C66B C 0.4246(5) 0.2945(3) -0.0149(4) 0.061(2) Uani 1 1 d . . .
C67B C 0.5133(5) 0.3001(3) -0.0455(3) 0.0447(16) Uani 1 1 d . . .
C68B C 0.6048(5) 0.3126(3) -0.0128(3) 0.0401(15) Uani 1 1 d . . .
C69B C 0.6834(5) 0.3642(4) -0.0271(3) 0.053(2) Uani 1 1 d . . .
C70B C 0.7405(5) 0.4200(4) 0.0075(5) 0.074(3) Uani 1 1 d . . .
C71B C 0.7338(6) 0.5677(6) 0.0648(4) 0.078(3) Uani 1 1 d . . .
C72B C 0.5898(9) 0.6268(4) 0.1036(3) 0.080(3) Uani 1 1 d . . .
C73B C 0.4136(9) 0.6103(6) 0.0999(4) 0.077(3) Uani 1 1 d . . .
C74B C 0.2769(7) 0.5109(6) 0.0627(5) 0.089(4) Uani 1 1 d . . .
C75B C 0.2365(5) 0.5025(5) 0.0139(4) 0.060(2) Uani 1 1 d . . .
C76B C 0.2393(4) 0.4337(4) -0.0145(3) 0.0451(17) Uani 1 1 d . . .
C77B C 0.3297(6) 0.3652(5) -0.0741(4) 0.065(2) Uani 1 1 d . . .
C78B C 0.5073(7) 0.3398(4) -0.0885(3) 0.059(2) Uani 1 1 d . . .
C79B C 0.6693(8) 0.4023(5) -0.0724(4) 0.081(3) Uani 1 1 d . . .
Cl1 Cl -0.0308(7) 0.3988(6) -0.6358(4) 0.161(3) Uani 0.50 1 d P B 1
Cl2 Cl 0.0338(5) 0.4401(4) -0.5248(2) 0.117(2) Uani 0.50 1 d P B 1
C100 C 0.0880(6) 0.3761(7) -0.6072(2) 0.107(9) Uani 0.50 1 d PR B 1
C101 C 0.1120(5) 0.3931(4) -0.5571(2) 0.109(10) Uani 0.50 1 d PR B 1
C102 C 0.2031(6) 0.3710(6) -0.5350(2) 0.109(8) Uani 0.50 1 d PR B 1
H10E H 0.2194 0.3827 -0.5007 0.131 Uiso 0.50 1 calc PR B 1
C103 C 0.2702(6) 0.3318(6) -0.5630(2) 0.108(8) Uani 0.50 1 d PR B 1
H10F H 0.3322 0.3167 -0.5475 0.130 Uiso 0.50 1 calc PR B 1
C104 C 0.2491(5) 0.3149(4) -0.6115(3) 0.085(7) Uani 0.50 1 d PR B 1
H10G H 0.2961 0.2885 -0.6301 0.102 Uiso 0.50 1 calc PR B 1
C105 C 0.1551(6) 0.3369(7) -0.6352(2) 0.155(8) Uani 0.50 1 d PRU B 1
H10H H 0.1392 0.3248 -0.6695 0.186 Uiso 0.50 1 calc PR B 1
Cl4 Cl 0.1080(7) 0.3958(4) -0.5236(2) 0.115(3) Uani 0.50 1 d P C 2
Cl3 Cl 0.2458(4) 0.3971(3) -0.6102(2) 0.126(2) Uani 0.50 1 d PU C 2
C200 C 0.1102(4) 0.4009(3) -0.6245(2) 0.067(4) Uani 0.50 1 d PRU C 2
C201 C 0.0540(4) 0.4025(6) -0.5833(2) 0.069(4) Uani 0.50 1 d PRU C 2
C202 C -0.0509(4) 0.4066(6) -0.5889(2) 0.100(8) Uani 0.50 1 d PR C 2
H20A H -0.0892 0.4078 -0.5607 0.120 Uiso 0.50 1 calc PR C 2
C203 C -0.0996(4) 0.4089(6) -0.6356(2) 0.105(7) Uani 0.50 1 d PRU C 2
H20B H -0.1713 0.4116 -0.6394 0.126 Uiso 0.50 1 calc PR C 2
C204 C -0.0434(4) 0.4074(7) -0.6769(2) 0.099(7) Uani 0.50 1 d PRU C 2
H20C H -0.0766 0.4091 -0.7088 0.118 Uiso 0.50 1 calc PR C 2
C205 C 0.0615(4) 0.4033(7) -0.6713(2) 0.100(6) Uani 0.50 1 d PRU C 2
H20D H 0.0999 0.4022 -0.6994 0.120 Uiso 0.50 1 calc PR C 2
O100 O 0.0055(18) 0.4274(15) -0.7071(10) 0.078(6) Uani 0.25 1 d PU D 3
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
O1B Ni1B N1B 94.22(16) . .
O1B Ni1B S1B 172.75(11) . .
N1B Ni1B S1B 89.03(13) . .
O1B Ni1B S2B 90.97(10) . .
N1B Ni1B S2B 173.06(13) . .
S1B Ni1B S2B 85.30(5) . .
O3B Ni2B N2B 94.20(16) . .
O3B Ni2B S2B 177.14(10) . .
N2B Ni2B S2B 88.42(13) . .
O3B Ni2B S3B 91.94(10) . .
N2B Ni2B S3B 170.80(12) . .
S2B Ni2B S3B 85.32(5) . .
O5B Ni3B N3B 93.75(19) . .
O5B Ni3B S3B 174.05(13) . .
N3B Ni3B S3B 88.99(14) . .
O5B Ni3B S1B 90.66(13) . .
N3B Ni3B S1B 175.48(14) . .
S3B Ni3B S1B 86.52(5) . .
C1B S1B Ni1B 98.37(19) . .
C1B S1B Ni3B 108.0(2) . .
Ni1B S1B Ni3B 107.73(6) . .
C17B S2B Ni2B 99.14(18) . .
C17B S2B Ni1B 109.99(17) . .
Ni2B S2B Ni1B 109.55(5) . .
C33B S3B Ni3B 96.92(19) . .
C33B S3B Ni2B 109.65(17) . .
Ni3B S3B Ni2B 108.39(5) . .
C3B N1B C2B 116.4(4) . .
C3B N1B Ni1B 125.8(4) . .
C2B N1B Ni1B 117.7(3) . .
C19B N2B C18B 115.7(4) . .
C19B N2B Ni2B 125.4(3) . .
C18B N2B Ni2B 118.9(3) . .
C35B N3B C34B 115.8(5) . .
C35B N3B Ni3B 125.5(4) . .
C34B N3B Ni3B 118.5(3) . .
C5B O1B Ni1B 127.7(3) . .
C6B O2B C10B 117.3(4) . .
C21B O3B Ni2B 127.4(3) . .
C22B O4B C26B 116.6(4) . .
C37B O5B Ni3B 128.7(4) . .
C38B O6B C42B 117.3(6) . .
C2B C1B S1B 108.7(4) . .
C2B C1B H1BA 110.0 . .
S1B C1B H1BA 110.0 . .
C2B C1B H1BB 110.0 . .
S1B C1B H1BB 110.0 . .
H1BA C1B H1BB 108.3 . .
N1B C2B C1B 109.8(4) . .
N1B C2B H2BA 109.7 . .
C1B C2B H2BA 109.7 . .
N1B C2B H2BB 109.7 . .
C1B C2B H2BB 109.7 . .
H2BA C2B H2BB 108.2 . .
N1B C3B C4B 126.3(5) . .
N1B C3B H3BA 116.9 . .
C4B C3B H3BA 116.9 . .
C5B C4B C9B 120.1(5) . .
C5B C4B C3B 121.6(5) . .
C9B C4B C3B 117.8(5) . .
O1B C5B C4B 124.1(5) . .
O1B C5B C6B 118.0(4) . .
C4B C5B C6B 117.9(4) . .
O2B C6B C7B 124.6(5) . .
O2B C6B C5B 114.4(4) . .
C7B C6B C5B 121.0(5) . .
C6B C7B C8B 120.1(5) . .
C6B C7B H7BA 120.0 . .
C8B C7B H7BA 120.0 . .
C9B C8B C7B 119.6(5) . .
C9B C8B H8BA 120.2 . .
C7B C8B H8BA 120.2 . .
C8B C9B C4B 121.3(5) . .
C8B C9B H9BA 119.3 . .
C4B C9B H9BA 119.3 . .
O2B C10B C11B 105.1(4) . .
O2B C10B H10A 110.7 . .
C11B C10B H10A 110.7 . .
O2B C10B H10B 110.7 . .
C11B C10B H10B 110.7 . .
H10A C10B H10B 108.8 . .
C12B C11B C16B 119.5(5) . .
C12B C11B C10B 122.2(5) . .
C16B C11B C10B 118.1(5) . .
C13B C12B C11B 120.6(5) . .
C13B C12B H12A 119.7 . .
C11B C12B H12A 119.7 . .
C14B C13B C12B 119.6(6) . .
C14B C13B H13A 120.2 . .
C12B C13B H13A 120.2 . .
C13B C14B C15B 120.3(5) . .
C13B C14B H14A 119.9 . .
C15B C14B H14A 119.9 . .
C16B C15B C14B 120.2(6) . .
C16B C15B H15A 119.9 . .
C14B C15B H15A 119.9 . .
C15B C16B C11B 119.8(5) . .
C15B C16B H16A 120.1 . .
C11B C16B H16A 120.1 . .
C18B C17B S2B 108.7(3) . .
C18B C17B H17A 110.0 . .
S2B C17B H17A 110.0 . .
C18B C17B H17B 110.0 . .
S2B C17B H17B 110.0 . .
H17A C17B H17B 108.3 . .
N2B C18B C17B 109.7(4) . .
N2B C18B H18A 109.7 . .
C17B C18B H18A 109.7 . .
N2B C18B H18B 109.7 . .
C17B C18B H18B 109.7 . .
H18A C18B H18B 108.2 . .
N2B C19B C20B 126.6(4) . .
N2B C19B H19A 116.7 . .
C20B C19B H19A 116.7 . .
C21B C20B C25B 120.3(5) . .
C21B C20B C19B 121.2(4) . .
C25B C20B C19B 118.0(4) . .
O3B C21B C20B 124.0(4) . .
O3B C21B C22B 118.6(4) . .
C20B C21B C22B 117.4(4) . .
C23B C22B O4B 123.8(5) . .
C23B C22B C21B 120.7(5) . .
O4B C22B C21B 115.5(4) . .
C22B C23B C24B 121.0(5) . .
C22B C23B H23A 119.5 . .
C24B C23B H23A 119.5 . .
C25B C24B C23B 119.6(5) . .
C25B C24B H24A 120.2 . .
C23B C24B H24A 120.2 . .
C24B C25B C20B 121.1(5) . .
C24B C25B H25A 119.5 . .
C20B C25B H25A 119.5 . .
O4B C26B C27B 108.0(4) . .
O4B C26B H26A 110.1 . .
C27B C26B H26A 110.1 . .
O4B C26B H26B 110.1 . .
C27B C26B H26B 110.1 . .
H26A C26B H26B 108.4 . .
C28B C27B C32B 118.4(5) . .
C28B C27B C26B 120.8(5) . .
C32B C27B C26B 120.8(5) . .
C27B C28B C29B 120.6(5) . .
C27B C28B H28A 119.7 . .
C29B C28B H28A 119.7 . .
C30B C29B C28B 120.5(5) . .
C30B C29B H29A 119.7 . .
C28B C29B H29A 119.7 . .
C29B C30B C31B 119.6(5) . .
C29B C30B H30A 120.2 . .
C31B C30B H30A 120.2 . .
C32B C31B C30B 119.5(5) . .
C32B C31B H31A 120.2 . .
C30B C31B H31A 120.2 . .
C31B C32B C27B 121.3(5) . .
C31B C32B H32A 119.3 . .
C27B C32B H32A 119.3 . .
C34B C33B S3B 109.0(4) . .
C34B C33B H33A 109.9 . .
S3B C33B H33A 109.9 . .
C34B C33B H33B 109.9 . .
S3B C33B H33B 109.9 . .
H33A C33B H33B 108.3 . .
N3B C34B C33B 109.1(4) . .
N3B C34B H34A 109.9 . .
C33B C34B H34A 109.9 . .
N3B C34B H34B 109.9 . .
C33B C34B H34B 109.9 . .
H34A C34B H34B 108.3 . .
N3B C35B C36B 126.8(6) . .
N3B C35B H35A 116.6 . .
C36B C35B H35A 116.6 . .
C37B C36B C35B 121.3(5) . .
C37B C36B C41B 120.9(6) . .
C35B C36B C41B 117.8(6) . .
O5B C37B C36B 123.7(5) . .
O5B C37B C38B 119.1(6) . .
C36B C37B C38B 117.2(5) . .
O6B C38B C39B 125.1(7) . .
O6B C38B C37B 114.1(5) . .
C39B C38B C37B 120.8(7) . .
C38B C39B C40B 120.4(7) . .
C38B C39B H39A 119.8 . .
C40B C39B H39A 119.8 . .
C41B C40B C39B 120.4(6) . .
C41B C40B H40A 119.8 . .
C39B C40B H40A 119.8 . .
C40B C41B C36B 120.3(7) . .
C40B C41B H41A 119.8 . .
C36B C41B H41A 119.8 . .
O6B C42B C43B 110.0(6) . .
O6B C42B H42A 109.7 . .
C43B C42B H42A 109.7 . .
O6B C42B H42B 109.7 . .
C43B C42B H42B 109.7 . .
H42A C42B H42B 108.2 . .
C44B C43B C48' 84.5(15) . .
C44B C43B C44' 35.0(14) . .
C48' C43B C44' 119.4(18) . .
C44B C43B C48B 117.6(15) . .
C48' C43B C48B 35.5(10) . .
C44' C43B C48B 149.8(17) . .
C44B C43B C42B 132.8(14) . .
C48' C43B C42B 141.5(14) . .
C44' C43B C42B 98.6(15) . .
C48B C43B C42B 109.6(11) . .
C43B C44B C45B 126(2) . .
C43B C44B H44A 116.9 . .
C45B C44B H44A 116.9 . .
C46B C45B C44B 114(2) . .
C46B C45B H45B 122.9 . .
C44B C45B H45B 122.9 . .
C45B C46B C47B 123(2) . .
C45B C46B H46A 118.7 . .
C47B C46B H46A 118.7 . .
C46B C47B C48B 120(2) . .
C46B C47B H47A 119.8 . .
C48B C47B H47A 119.8 . .
C47B C48B C43B 118.8(18) . .
C47B C48B H48A 120.6 . .
C43B C48B H48A 120.6 . .
C45' C44' C43B 117(3) . .
C45' C44' H44C 121.3 . .
C43B C44' H44C 121.3 . .
C44' C45' C46' 134(4) . .
C44' C45' H45C 112.8 . .
C46' C45' H45C 112.8 . .
C45' C46' C47' 113(3) . .
C45' C46' H46C 123.7 . .
C47' C46' H46C 123.7 . .
C46' C47' C48' 118(3) . .
C46' C47' H47B 120.9 . .
C48' C47' H47B 120.9 . .
C43B C48' C47' 118(2) . .
C43B C48' H48B 121.1 . .
C47' C48' H48B 121.1 . .
O1A Ni1A N1A 93.24(16) . .
O1A Ni1A S1A 177.15(11) . .
N1A Ni1A S1A 89.25(13) . .
O1A Ni1A S2A 90.78(11) . .
N1A Ni1A S2A 172.50(14) . .
S1A Ni1A S2A 86.59(5) . .
O3A Ni2A N2A 93.53(16) . .
O3A Ni2A S2A 171.62(13) . .
N2A Ni2A S2A 89.73(12) . .
O3A Ni2A S3A 88.73(12) . .
N2A Ni2A S3A 177.73(12) . .
S2A Ni2A S3A 88.06(5) . .
O5A Ni3A N3A 93.43(17) . .
O5A Ni3A S3A 174.91(12) . .
N3A Ni3A S3A 89.41(14) . .
O5A Ni3A S1A 90.63(11) . .
N3A Ni3A S1A 174.80(14) . .
S3A Ni3A S1A 86.30(5) . .
C1A S1A Ni1A 98.64(16) . .
C1A S1A Ni3A 107.80(18) . .
Ni1A S1A Ni3A 107.46(5) . .
C17A S2A Ni2A 97.07(17) . .
C17A S2A Ni1A 108.77(16) . .
Ni2A S2A Ni1A 109.66(6) . .
C33A S3A Ni3A 96.93(18) . .
C33A S3A Ni2A 107.98(18) . .
Ni3A S3A Ni2A 106.18(5) . .
C3A N1A C2A 116.0(4) . .
C3A N1A Ni1A 126.2(3) . .
C2A N1A Ni1A 117.8(3) . .
C19A N2A C18A 115.7(4) . .
C19A N2A Ni2A 126.3(3) . .
C18A N2A Ni2A 117.7(3) . .
C35A N3A C34A 115.9(4) . .
C35A N3A Ni3A 126.2(4) . .
C34A N3A Ni3A 117.9(3) . .
C5A O1A Ni1A 128.3(3) . .
C6A O2A C10A 115.9(4) . .
C21A O3A Ni2A 128.9(3) . .
C22A O4A C26A 117.1(4) . .
C37A O5A Ni3A 128.2(3) . .
C38A O6A C42A 116.7(4) . .
C2A C1A S1A 109.3(3) . .
C2A C1A H1AA 109.8 . .
S1A C1A H1AA 109.8 . .
C2A C1A H1AB 109.8 . .
S1A C1A H1AB 109.8 . .
H1AA C1A H1AB 108.3 . .
N1A C2A C1A 110.2(4) . .
N1A C2A H2AA 109.6 . .
C1A C2A H2AA 109.6 . .
N1A C2A H2AB 109.6 . .
C1A C2A H2AB 109.6 . .
H2AA C2A H2AB 108.1 . .
N1A C3A C4A 125.7(5) . .
N1A C3A H3AA 117.1 . .
C4A C3A H3AA 117.1 . .
C5A C4A C9A 120.6(5) . .
C5A C4A C3A 121.5(4) . .
C9A C4A C3A 117.8(5) . .
O1A C5A C4A 123.7(4) . .
O1A C5A C6A 118.7(4) . .
C4A C5A C6A 117.5(4) . .
C7A C6A O2A 124.4(5) . .
C7A C6A C5A 121.0(5) . .
O2A C6A C5A 114.5(4) . .
C6A C7A C8A 120.6(5) . .
C6A C7A H7AA 119.7 . .
C8A C7A H7AA 119.7 . .
C9A C8A C7A 119.9(5) . .
C9A C8A H8AA 120.1 . .
C7A C8A H8AA 120.1 . .
C8A C9A C4A 120.3(5) . .
C8A C9A H9AA 119.9 . .
C4A C9A H9AA 119.9 . .
O2A C10A C11A 108.6(4) . .
O2A C10A H10C 110.0 . .
C11A C10A H10C 110.0 . .
O2A C10A H10D 110.0 . .
C11A C10A H10D 110.0 . .
H10C C10A H10D 108.3 . .
C16A C11A C12A 118.4(5) . .
C16A C11A C10A 120.1(5) . .
C12A C11A C10A 121.5(5) . .
C13A C12A C11A 121.4(5) . .
C13A C12A H12B 119.3 . .
C11A C12A H12B 119.3 . .
C14A C13A C12A 119.7(6) . .
C14A C13A H13B 120.1 . .
C12A C13A H13B 120.1 . .
C13A C14A C15A 119.8(6) . .
C13A C14A H14B 120.1 . .
C15A C14A H14B 120.1 . .
C14A C15A C16A 120.3(6) . .
C14A C15A H15B 119.8 . .
C16A C15A H15B 119.8 . .
C11A C16A C15A 120.4(6) . .
C11A C16A H16B 119.8 . .
C15A C16A H16B 119.8 . .
C18A C17A S2A 108.6(3) . .
C18A C17A H17C 110.0 . .
S2A C17A H17C 110.0 . .
C18A C17A H17D 110.0 . .
S2A C17A H17D 110.0 . .
H17C C17A H17D 108.3 . .
N2A C18A C17A 109.0(4) . .
N2A C18A H18C 109.9 . .
C17A C18A H18C 109.9 . .
N2A C18A H18D 109.9 . .
C17A C18A H18D 109.9 . .
H18C C18A H18D 108.3 . .
N2A C19A C20A 125.6(5) . .
N2A C19A H19B 117.2 . .
C20A C19A H19B 117.2 . .
C21A C20A C25A 120.1(5) . .
C21A C20A C19A 120.4(4) . .
C25A C20A C19A 119.4(5) . .
O3A C21A C20A 125.1(4) . .
O3A C21A C22A 116.9(5) . .
C20A C21A C22A 118.1(5) . .
O4A C22A C23A 126.2(5) . .
O4A C22A C21A 113.3(4) . .
C23A C22A C21A 120.5(5) . .
C22A C23A C24A 120.2(5) . .
C22A C23A H23B 119.9 . .
C24A C23A H23B 119.9 . .
C25A C24A C23A 120.8(5) . .
C25A C24A H24B 119.6 . .
C23A C24A H24B 119.6 . .
C24A C25A C20A 120.2(5) . .
C24A C25A H25B 119.9 . .
C20A C25A H25B 119.9 . .
O4A C26A C27A 106.8(5) . .
O4A C26A H26C 110.4 . .
C27A C26A H26C 110.4 . .
O4A C26A H26D 110.4 . .
C27A C26A H26D 110.4 . .
H26C C26A H26D 108.6 . .
C32A C27A C28A 118.7(7) . .
C32A C27A C26A 121.1(7) . .
C28A C27A C26A 120.1(8) . .
C27A C28A C29A 120.5(10) . .
C27A C28A H28B 119.8 . .
C29A C28A H28B 119.8 . .
C30A C29A C28A 117.4(10) . .
C30A C29A H29B 121.3 . .
C28A C29A H29B 121.3 . .
C31A C30A C29A 122.1(9) . .
C31A C30A H30B 118.9 . .
C29A C30A H30B 119.0 . .
C30A C31A C32A 118.9(10) . .
C30A C31A H31B 120.6 . .
C32A C31A H31B 120.6 . .
C27A C32A C31A 122.4(9) . .
C27A C32A H32B 118.8 . .
C31A C32A H32B 118.8 . .
C34A C33A S3A 109.4(3) . .
C34A C33A H33C 109.8 . .
S3A C33A H33C 109.8 . .
C34A C33A H33D 109.8 . .
S3A C33A H33D 109.8 . .
H33C C33A H33D 108.2 . .
N3A C34A C33A 108.9(4) . .
N3A C34A H34C 109.9 . .
C33A C34A H34C 109.9 . .
N3A C34A H34D 109.9 . .
C33A C34A H34D 109.9 . .
H34C C34A H34D 108.3 . .
N3A C35A C36A 126.2(5) . .
N3A C35A H35B 116.9 . .
C36A C35A H35B 116.9 . .
C37A C36A C41A 120.9(5) . .
C37A C36A C35A 120.2(5) . .
C41A C36A C35A 118.6(5) . .
O5A C37A C36A 125.2(5) . .
O5A C37A C38A 117.7(4) . .
C36A C37A C38A 117.2(5) . .
O6A C38A C39A 125.2(5) . .
O6A C38A C37A 113.6(4) . .
C39A C38A C37A 121.2(5) . .
C38A C39A C40A 120.5(5) . .
C38A C39A H39B 119.8 . .
C40A C39A H39B 119.8 . .
C41A C40A C39A 119.5(5) . .
C41A C40A H40B 120.3 . .
C39A C40A H40B 120.3 . .
C40A C41A C36A 120.7(5) . .
C40A C41A H41B 119.6 . .
C36A C41A H41B 119.6 . .
O6A C42A C43A 105.7(4) . .
O6A C42A H42C 110.6 . .
C43A C42A H42C 110.6 . .
O6A C42A H42D 110.6 . .
C43A C42A H42D 110.6 . .
H42C C42A H42D 108.7 . .
C44A C43A C48A 119.4(5) . .
C44A C43A C42A 119.0(5) . .
C48A C43A C42A 121.3(5) . .
C45A C44A C43A 120.5(5) . .
C45A C44A H44B 119.7 . .
C43A C44A H44B 119.7 . .
C46A C45A C44A 120.2(5) . .
C46A C45A H45A 119.9 . .
C44A C45A H45A 119.9 . .
C45A C46A C47A 119.9(5) . .
C45A C46A H46B 120.0 . .
C47A C46A H46B 120.0 . .
C46A C47A C48A 119.7(5) . .
C46A C47A H47C 120.2 . .
C48A C47A H47C 120.2 . .
C43A C48A C47A 120.2(6) . .
C43A C48A H48C 119.9 . .
C47A C48A H48C 119.9 . .
C51A C50A C55A 128.5(13) . .
C51A C50A C56A 113.5(10) . .
C55A C50A C56A 106.3(11) . .
C50A C51A C59A 126.2(12) . .
C50A C51A C52A 111.4(11) . .
C59A C51A C52A 111.3(11) . .
C53A C52A C61A 121.6(8) . .
C53A C52A C51A 119.4(10) . .
C61A C52A C51A 107.0(10) . .
C52A C53A C64A 121.5(8) . .
C52A C53A C54A 123.1(9) . .
C64A C53A C54A 103.7(8) . .
C55A C54A C66A 127.5(13) . .
C55A C54A C53A 110.0(11) . .
C66A C54A C53A 109.1(9) . .
C54A C55A C50A 127.2(15) . .
C54A C55A C69A 111.5(12) . .
C50A C55A C69A 109.7(11) . .
C57A C56A C70A 123.2(10) . .
C57A C56A C50A 119.6(9) . .
C70A C56A C50A 104.2(11) . .
C56A C57A C58A 119.3(8) . .
C56A C57A C71A 120.5(9) . .
C58A C57A C71A 108.5(9) . .
C59A C58A C57A 121.0(9) . .
C59A C58A C72A 114.9(10) . .
C57A C58A C72A 112.1(9) . .
C58A C59A C51A 120.4(10) . .
C58A C59A C60A 123.2(10) . .
C51A C59A C60A 104.3(10) . .
C73A C60A C59A 124.0(12) . .
C73A C60A C61A 114.1(11) . .
C59A C60A C61A 109.3(10) . .
C52A C61A C62A 122.6(8) . .
C52A C61A C60A 108.1(9) . .
C62A C61A C60A 117.7(9) . .
C61A C62A C63A 119.6(7) . .
C61A C62A C75A 120.3(9) . .
C63A C62A C75A 108.0(8) . .
C62A C63A C64A 116.9(6) . .
C62A C63A C77A 110.9(7) . .
C64A C63A C77A 119.6(8) . .
C65A C64A C53A 110.7(8) . .
C65A C64A C63A 119.2(8) . .
C53A C64A C63A 117.7(6) . .
C78A C65A C64A 120.3(10) . .
C78A C65A C66A 116.0(9) . .
C64A C65A C66A 112.1(8) . .
C67A C66A C54A 123.5(9) . .
C67A C66A C65A 120.1(8) . .
C54A C66A C65A 104.3(8) . .
C79A C67A C66A 121.3(11) . .
C79A C67A C68A 111.4(11) . .
C66A C67A C68A 114.9(9) . .
C74A C68A C69A 121.9(11) 2_554 .
C74A C68A C67A 109.0(12) 2_554 .
C69A C68A C67A 116.9(9) . .
C68A C69A C70A 119.5(10) . .
C68A C69A C55A 125.2(10) . .
C70A C69A C55A 103.5(10) . .
C76A C70A C56A 115.6(13) 2_554 .
C76A C70A C69A 116.5(12) 2_554 .
C56A C70A C69A 116.2(11) . .
C77A C71A C57A 120.8(11) 2_554 .
C77A C71A C78A 119.4(10) 2_554 2_554
C57A C71A C78A 108.6(9) . 2_554
C79A C72A C58A 123.1(10) 2_554 .
C79A C72A C78A 118.0(10) 2_554 2_554
C58A C72A C78A 107.0(10) . 2_554
C60A C73A C74A 130.1(13) . .
C60A C73A C79A 114.6(12) . 2_554
C74A C73A C79A 104.0(11) . 2_554
C75A C74A C68A 124.5(14) . 2_554
C75A C74A C73A 114.6(12) . .
C68A C74A C73A 109.4(12) 2_554 .
C74A C75A C62A 123.0(13) . .
C74A C75A C76A 114.6(11) . .
C62A C75A C76A 109.6(9) . .
C70A C76A C77A 124.7(11) 2_554 .
C70A C76A C75A 122.9(11) 2_554 .
C77A C76A C75A 99.8(7) . .
C71A C77A C63A 120.6(11) 2_554 .
C71A C77A C76A 115.2(9) 2_554 .
C63A C77A C76A 111.6(8) . .
C65A C78A C72A 122.5(11) . 2_554
C65A C78A C71A 120.9(10) . 2_554
C72A C78A C71A 103.7(9) 2_554 2_554
C72A C79A C67A 122.1(12) 2_554 .
C72A C79A C73A 120.0(10) 2_554 2_554
C67A C79A C73A 106.2(12) . 2_554
C55B C50B C56B 121.2(8) . .
C55B C50B C51B 119.2(7) . .
C56B C50B C51B 108.0(7) . .
C58B C51B C50B 111.9(7) . .
C58B C51B C52B 116.5(6) . .
C50B C51B C52B 119.3(7) . .
C53B C52B C51B 120.1(8) . .
C53B C52B C61B 110.7(8) . .
C51B C52B C61B 117.1(6) . .
C54B C53B C52B 119.6(8) . .
C54B C53B C63B 121.1(9) . .
C52B C53B C63B 107.8(8) . .
C53B C54B C55B 121.3(8) . .
C53B C54B C66B 119.8(8) . .
C55B C54B C66B 106.4(6) . .
C50B C55B C68B 119.0(7) . .
C50B C55B C54B 120.5(7) . .
C68B C55B C54B 108.2(6) . .
C70B C56B C50B 120.8(8) . .
C70B C56B C57B 120.1(8) . .
C50B C56B C57B 107.4(8) . .
C71B C57B C58B 125.7(10) . .
C71B C57B C56B 118.0(10) . .
C58B C57B C56B 104.5(7) . .
C59B C58B C51B 120.3(7) . .
C59B C58B C57B 119.0(7) . .
C51B C58B C57B 108.2(7) . .
C60B C59B C58B 122.1(8) . .
C60B C59B C72B 108.5(8) . .
C58B C59B C72B 117.1(8) . .
C61B C60B C59B 121.9(10) . .
C61B C60B C73B 119.2(10) . .
C59B C60B C73B 107.6(9) . .
C60B C61B C52B 122.1(9) . .
C60B C61B C62B 121.0(9) . .
C52B C61B C62B 104.5(8) . .
C74B C62B C63B 123.3(10) . .
C74B C62B C61B 119.4(9) . .
C63B C62B C61B 105.0(8) . .
C62B C63B C64B 119.0(7) . .
C62B C63B C53B 112.0(8) . .
C64B C63B C53B 116.3(8) . .
C65B C64B C63B 122.0(8) . .
C65B C64B C76B 110.8(8) . .
C63B C64B C76B 115.0(6) . .
C66B C65B C64B 121.1(10) . .
C66B C65B C77B 118.7(9) . .
C64B C65B C77B 108.9(7) . .
C65B C66B C67B 122.1(8) . .
C65B C66B C54B 119.7(9) . .
C67B C66B C54B 106.6(6) . .
C78B C67B C68B 118.9(6) . .
C78B C67B C66B 119.9(7) . .
C68B C67B C66B 108.2(7) . .
C69B C68B C55B 119.5(7) . .
C69B C68B C67B 117.6(6) . .
C55B C68B C67B 110.6(6) . .
C68B C69B C79B 118.9(8) . .
C68B C69B C70B 121.5(8) . .
C79B C69B C70B 107.6(8) . .
C56B C70B C69B 118.0(7) . .
C56B C70B C75B 117.5(9) . 2_665
C69B C70B C75B 111.9(9) . 2_665
C57B C71B C76B 121.9(10) . 2_665
C57B C71B C77B 116.6(10) . 2_665
C76B C71B C77B 109.6(8) 2_665 2_665
C77B C72B C59B 120.7(8) 2_665 .
C77B C72B C78B 119.5(8) 2_665 2_665
C59B C72B C78B 107.7(9) . 2_665
C79B C73B C78B 123.0(10) 2_665 2_665
C79B C73B C60B 119.4(10) 2_665 .
C78B C73B C60B 106.5(9) 2_665 .
C62B C74B C75B 120.6(10) . .
C62B C74B C79B 119.8(11) . 2_665
C75B C74B C79B 108.5(9) . 2_665
C76B C75B C74B 122.5(8) . .
C76B C75B C70B 119.3(9) . 2_665
C74B C75B C70B 106.2(9) . 2_665
C75B C76B C71B 123.2(7) . 2_665
C75B C76B C64B 119.5(7) . .
C71B C76B C64B 105.3(7) 2_665 .
C72B C77B C65B 121.7(8) 2_665 .
C72B C77B C71B 120.8(8) 2_665 2_665
C65B C77B C71B 105.4(8) . 2_665
C73B C78B C67B 120.4(8) 2_665 .
C73B C78B C72B 109.6(8) 2_665 2_665
C67B C78B C72B 118.2(8) . 2_665
C73B C79B C69B 121.2(9) 2_665 .
C73B C79B C74B 121.1(10) 2_665 2_665
C69B C79B C74B 105.8(10) . 2_665
C105 C100 C101 120.0 . .
C105 C100 Cl1 119.0(4) . .
C101 C100 Cl1 120.9(4) . .
C100 C101 C102 120.0 . .
C100 C101 Cl2 119.7 . .
C102 C101 Cl2 120.3 . .
C101 C102 C103 120.0 . .
C101 C102 H10E 120.0 . .
C103 C102 H10E 120.0 . .
C104 C103 C102 121.15(15) . .
C104 C103 H10F 119.4 . .
C102 C103 H10F 119.4 . .
C103 C104 C105 120.0 . .
C103 C104 H10G 120.0 . .
C105 C104 H10G 120.0 . .
C100 C105 C104 118.87(14) . .
C100 C105 H10H 120.6 . .
C104 C105 H10H 120.6 . .
C201 C200 C205 120.0 . .
C201 C200 Cl3 113.9 . .
C205 C200 Cl3 126.1 . .
C200 C201 C202 120.0 . .
C200 C201 Cl4 123.0(3) . .
C202 C201 Cl4 116.9(3) . .
C203 C202 C201 120.0 . .
C203 C202 H20A 120.0 . .
C201 C202 H20A 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H20B 120.0 . .
C204 C203 H20B 120.0 . .
C205 C204 C203 120.0 . .
C205 C204 H20C 120.0 . .
C203 C204 H20C 120.0 . .
C200 C205 C204 120.0 . .
C200 C205 H20D 120.0 . .
C204 C205 H20D 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1B O1B 1.865(3) .
Ni1B N1B 1.888(4) .
Ni1B S1B 2.1953(14) .
Ni1B S2B 2.2156(13) .
Ni2B O3B 1.869(3) .
Ni2B N2B 1.890(4) .
Ni2B S2B 2.1895(14) .
Ni2B S3B 2.2312(13) .
Ni3B O5B 1.850(4) .
Ni3B N3B 1.883(5) .
Ni3B S3B 2.1929(14) .
Ni3B S1B 2.2212(15) .
S1B C1B 1.821(5) .
S2B C17B 1.823(5) .
S3B C33B 1.816(5) .
N1B C3B 1.293(7) .
N1B C2B 1.481(6) .
N2B C19B 1.279(6) .
N2B C18B 1.488(6) .
N3B C35B 1.286(7) .
N3B C34B 1.479(7) .
O1B C5B 1.320(6) .
O2B C6B 1.362(6) .
O2B C10B 1.438(6) .
O3B C21B 1.309(5) .
O4B C22B 1.377(6) .
O4B C26B 1.436(6) .
O5B C37B 1.307(6) .
O6B C38B 1.357(9) .
O6B C42B 1.442(9) .
C1B C2B 1.516(8) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B C4B 1.429(7) .
C3B H3BA 0.9500 .
C4B C5B 1.405(7) .
C4B C9B 1.411(7) .
C5B C6B 1.411(7) .
C6B C7B 1.391(7) .
C7B C8B 1.404(8) .
C7B H7BA 0.9500 .
C8B C9B 1.357(9) .
C8B H8BA 0.9500 .
C9B H9BA 0.9500 .
C10B C11B 1.496(7) .
C10B H10A 0.9900 .
C10B H10B 0.9900 .
C11B C12B 1.387(8) .
C11B C16B 1.398(7) .
C12B C13B 1.384(8) .
C12B H12A 0.9500 .
C13B C14B 1.379(9) .
C13B H13A 0.9500 .
C14B C15B 1.394(9) .
C14B H14A 0.9500 .
C15B C16B 1.375(7) .
C15B H15A 0.9500 .
C16B H16A 0.9500 .
C17B C18B 1.515(7) .
C17B H17A 0.9900 .
C17B H17B 0.9900 .
C18B H18A 0.9900 .
C18B H18B 0.9900 .
C19B C20B 1.429(7) .
C19B H19A 0.9500 .
C20B C21B 1.411(6) .
C20B C25B 1.415(7) .
C21B C22B 1.425(7) .
C22B C23B 1.374(7) .
C23B C24B 1.406(7) .
C23B H23A 0.9500 .
C24B C25B 1.352(8) .
C24B H24A 0.9500 .
C25B H25A 0.9500 .
C26B C27B 1.496(7) .
C26B H26A 0.9900 .
C26B H26B 0.9900 .
C27B C28B 1.384(7) .
C27B C32B 1.398(8) .
C28B C29B 1.385(8) .
C28B H28A 0.9500 .
C29B C30B 1.380(8) .
C29B H29A 0.9500 .
C30B C31B 1.395(8) .
C30B H30A 0.9500 .
C31B C32B 1.376(8) .
C31B H31A 0.9500 .
C32B H32A 0.9500 .
C33B C34B 1.506(8) .
C33B H33A 0.9900 .
C33B H33B 0.9900 .
C34B H34A 0.9900 .
C34B H34B 0.9900 .
C35B C36B 1.420(8) .
C35B H35A 0.9500 .
C36B C37B 1.399(9) .
C36B C41B 1.423(8) .
C37B C38B 1.427(8) .
C38B C39B 1.392(9) .
C39B C40B 1.392(11) .
C39B H39A 0.9500 .
C40B C41B 1.357(10) .
C40B H40A 0.9500 .
C41B H41A 0.9500 .
C42B C43B 1.451(12) .
C42B H42A 0.9900 .
C42B H42B 0.9900 .
C43B C44B 1.22(2) .
C43B C48' 1.27(2) .
C43B C44' 1.45(3) .
C43B C48B 1.45(2) .
C44B C45B 1.51(4) .
C44B H44A 0.9500 .
C45B C46B 1.34(4) .
C45B H45B 0.9500 .
C46B C47B 1.35(3) .
C46B H46A 0.9500 .
C47B C48B 1.41(2) .
C47B H47A 0.9500 .
C48B H48A 0.9500 .
C44' C45' 1.15(4) .
C44' H44C 0.9500 .
C45' C46' 1.25(4) .
C45' H45C 0.9500 .
C46' C47' 1.44(5) .
C46' H46C 0.9500 .
C47' C48' 1.44(3) .
C47' H47B 0.9500 .
C48' H48B 0.9500 .
Ni1A O1A 1.862(3) .
Ni1A N1A 1.879(4) .
Ni1A S1A 2.2025(14) .
Ni1A S2A 2.2225(13) .
Ni2A O3A 1.841(3) .
Ni2A N2A 1.883(4) .
Ni2A S2A 2.1866(13) .
Ni2A S3A 2.2316(14) .
Ni3A O5A 1.850(3) .
Ni3A N3A 1.891(4) .
Ni3A S3A 2.1897(14) .
Ni3A S1A 2.2270(13) .
S1A C1A 1.823(5) .
S2A C17A 1.835(5) .
S3A C33A 1.832(5) .
N1A C3A 1.286(6) .
N1A C2A 1.486(6) .
N2A C19A 1.303(6) .
N2A C18A 1.496(6) .
N3A C35A 1.294(7) .
N3A C34A 1.471(6) .
O1A C5A 1.311(6) .
O2A C6A 1.377(6) .
O2A C10A 1.438(6) .
O3A C21A 1.299(6) .
O4A C22A 1.372(6) .
O4A C26A 1.432(6) .
O5A C37A 1.307(6) .
O6A C38A 1.361(6) .
O6A C42A 1.424(6) .
C1A C2A 1.519(7) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A C4A 1.429(7) .
C3A H3AA 0.9500 .
C4A C5A 1.398(7) .
C4A C9A 1.426(7) .
C5A C6A 1.417(7) .
C6A C7A 1.374(7) .
C7A C8A 1.404(8) .
C7A H7AA 0.9500 .
C8A C9A 1.355(8) .
C8A H8AA 0.9500 .
C9A H9AA 0.9500 .
C10A C11A 1.506(7) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C16A 1.376(8) .
C11A C12A 1.392(7) .
C12A C13A 1.375(8) .
C12A H12B 0.9500 .
C13A C14A 1.373(9) .
C13A H13B 0.9500 .
C14A C15A 1.378(10) .
C14A H14B 0.9500 .
C15A C16A 1.389(9) .
C15A H15B 0.9500 .
C16A H16B 0.9500 .
C17A C18A 1.509(7) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C18A H18C 0.9900 .
C18A H18D 0.9900 .
C19A C20A 1.433(7) .
C19A H19B 0.9500 .
C20A C21A 1.401(7) .
C20A C25A 1.418(7) .
C21A C22A 1.431(7) .
C22A C23A 1.377(7) .
C23A C24A 1.396(8) .
C23A H23B 0.9500 .
C24A C25A 1.361(8) .
C24A H24B 0.9500 .
C25A H25B 0.9500 .
C26A C27A 1.522(9) .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C27A C32A 1.354(11) .
C27A C28A 1.382(11) .
C28A C29A 1.399(13) .
C28A H28B 0.9500 .
C29A C30A 1.393(16) .
C29A H29B 0.9500 .
C30A C31A 1.341(15) .
C30A H30B 0.9500 .
C31A C32A 1.369(11) .
C31A H31B 0.9500 .
C32A H32B 0.9500 .
C33A C34A 1.505(8) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A C36A 1.424(7) .
C35A H35B 0.9500 .
C36A C37A 1.407(7) .
C36A C41A 1.411(8) .
C37A C38A 1.432(7) .
C38A C39A 1.375(7) .
C39A C40A 1.417(7) .
C39A H39B 0.9500 .
C40A C41A 1.368(8) .
C40A H40B 0.9500 .
C41A H41B 0.9500 .
C42A C43A 1.504(7) .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C43A C44A 1.379(8) .
C43A C48A 1.383(7) .
C44A C45A 1.378(8) .
C44A H44B 0.9500 .
C45A C46A 1.377(8) .
C45A H45A 0.9500 .
C46A C47A 1.382(8) .
C46A H46B 0.9500 .
C47A C48A 1.392(8) .
C47A H47C 0.9500 .
C48A H48C 0.9500 .
C50A C51A 1.264(14) .
C50A C55A 1.427(14) .
C50A C56A 1.590(16) .
C51A C59A 1.389(14) .
C51A C52A 1.574(14) .
C52A C53A 1.301(13) .
C52A C61A 1.332(13) .
C53A C64A 1.428(11) .
C53A C54A 1.617(14) .
C54A C55A 1.230(12) .
C54A C66A 1.438(13) .
C55A C69A 1.522(17) .
C56A C57A 1.357(13) .
C56A C70A 1.373(14) .
C57A C58A 1.379(13) .
C57A C71A 1.466(13) .
C58A C59A 1.351(12) .
C58A C72A 1.462(14) .
C59A C60A 1.484(14) .
C60A C73A 1.262(15) .
C60A C61A 1.541(13) .
C61A C62A 1.351(11) .
C62A C63A 1.431(10) .
C62A C75A 1.486(12) .
C63A C64A 1.431(10) .
C63A C77A 1.456(10) .
C64A C65A 1.418(10) .
C65A C78A 1.323(12) .
C65A C66A 1.506(12) .
C66A C67A 1.386(13) .
C67A C79A 1.371(14) .
C67A C68A 1.454(14) .
C68A C74A 1.404(14) 2_554
C68A C69A 1.419(15) .
C69A C70A 1.442(15) .
C70A C76A 1.349(13) 2_554
C71A C77A 1.292(13) 2_554
C71A C78A 1.527(15) 2_554
C72A C79A 1.335(15) 2_554
C72A C78A 1.518(15) 2_554
C73A C74A 1.475(17) .
C73A C79A 1.587(18) 2_554
C74A C75A 1.258(15) .
C74A C68A 1.404(14) 2_554
C75A C76A 1.613(17) .
C76A C70A 1.349(13) 2_554
C76A C77A 1.535(14) .
C77A C71A 1.292(13) 2_554
C78A C72A 1.518(15) 2_554
C78A C71A 1.527(15) 2_554
C79A C72A 1.335(15) 2_554
C79A C73A 1.587(18) 2_554
C50B C55B 1.370(10) .
C50B C56B 1.436(11) .
C50B C51B 1.439(11) .
C51B C58B 1.437(9) .
C51B C52B 1.462(11) .
C52B C53B 1.436(11) .
C52B C61B 1.477(12) .
C53B C54B 1.336(12) .
C53B C63B 1.459(11) .
C54B C55B 1.496(11) .
C54B C66B 1.524(12) .
C55B C68B 1.439(10) .
C56B C70B 1.383(13) .
C56B C57B 1.584(13) .
C57B C71B 1.277(11) .
C57B C58B 1.472(12) .
C58B C59B 1.373(10) .
C59B C60B 1.372(13) .
C59B C72B 1.469(12) .
C60B C61B 1.272(13) .
C60B C73B 1.578(14) .
C61B C62B 1.600(13) .
C62B C74B 1.256(13) .
C62B C63B 1.430(12) .
C63B C64B 1.453(12) .
C64B C65B 1.393(12) .
C64B C76B 1.460(10) .
C65B C66B 1.319(11) .
C65B C77B 1.458(13) .
C66B C67B 1.487(10) .
C67B C78B 1.379(10) .
C67B C68B 1.444(9) .
C68B C69B 1.397(9) .
C69B C79B 1.426(13) .
C69B C70B 1.432(12) .
C70B C75B 1.479(11) 2_665
C71B C76B 1.439(12) 2_665
C71B C77B 1.476(12) 2_665
C72B C77B 1.382(13) 2_665
C72B C78B 1.478(12) 2_665
C73B C79B 1.281(14) 2_665
C73B C78B 1.358(13) 2_665
C74B C75B 1.392(14) .
C74B C79B 1.582(14) 2_665
C75B C76B 1.364(11) .
C75B C70B 1.479(11) 2_665
C76B C71B 1.439(12) 2_665
C77B C72B 1.382(13) 2_665
C77B C71B 1.476(12) 2_665
C78B C73B 1.358(13) 2_665
C78B C72B 1.478(12) 2_665
C79B C73B 1.281(14) 2_665
C79B C74B 1.582(14) 2_665
Cl1 C100 1.776(10) .
Cl2 C101 1.6250 .
C100 C105 1.3898 .
C100 C101 1.3900 .
C101 C102 1.3901 .
C102 C103 1.3903 .
C102 H10E 0.9500 .
C103 C104 1.343(6) .
C103 H10F 0.9500 .
C104 C105 1.439(6) .
C104 H10G 0.9500 .
C105 H10H 0.9500 .
Cl4 C201 1.740(9) .
Cl3 C200 1.8129 .
C200 C201 1.3900 .
C200 C205 1.3900 .
C201 C202 1.3901 .
C202 C203 1.3889 .
C202 H20A 0.9500 .
C203 C204 1.3914 .
C203 H20B 0.9500 .
C204 C205 1.3900 .
C204 H20C 0.9500 .
C205 H20D 0.9500 .
