#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028500.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_7028500
loop_
_publ_author_name
'Feldscher, Bastian'
'Theil, Hubert'
'Stammler, Anja'
'Bögge, Hartmut'
'Glaser, Thorsten'
_publ_section_title
;
 A streamlined synthesis of extended thiophloroglucinol ligands and their
 trinuclear Ni(II)3 complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4102
_journal_page_last               4114
_journal_paper_doi               10.1039/c3dt53457j
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C69 H96 N6 O3 S3 Ni3 , C H2 Cl2 , H2 O'
_chemical_formula_sum            'C70 H100 Cl2 N6 Ni3 O4 S3'
_chemical_formula_weight         1432.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   24.7936(5)
_cell_length_b                   24.7936(5)
_cell_length_c                   89.645(3)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      10.80
_cell_volume                     47724(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'X8 PROSPECTOR ULTRA'
_diffrn_measurement_device_type  'three circle diffractometer'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics'
_diffrn_radiation_source         'I\mS Incoatec Microfocus Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       105
_diffrn_reflns_limit_l_min       -106
_diffrn_reflns_number            79261
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         10.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             18240
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;


 Approx. 0.56 CH2CL2 and 0.31 H2O molecules per complex can be found 
 disordered and refined. Together with the electron density found by
 Squeeze 1 CH2CL2 and 1 H2O molecule can be attributed to each complex 
 molecule and is therefore included in the sum formula ad derived quantities.
;
_refine_diff_density_max         1.858
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2074
_refine_ls_number_reflns         34119
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0712
_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)+(0.1209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                25902
_reflns_number_total             34119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53457j.txt
_cod_data_source_block           g2025
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7028500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.62813(4) 0.74132(4) 0.970114(10) 0.0384(2) Uani 1 1 d . . .
Ni2 Ni 0.45966(5) 0.63316(5) 1.043076(11) 0.0495(3) Uani 1 1 d . . .
Ni3 Ni 0.36864(5) 0.41015(5) 0.976312(10) 0.0466(2) Uani 1 1 d . . .
S11 S 0.53941(8) 0.66200(8) 0.964838(17) 0.0557(4) Uani 1 1 d . . .
S21 S 0.50051(9) 0.68491(8) 1.023373(18) 0.0680(6) Uani 1 1 d . . .
S31 S 0.36649(8) 0.46012(8) 0.995685(18) 0.0619(5) Uani 1 1 d . . .
O12 O 0.66056(18) 0.71762(17) 0.95484(4) 0.0402(8) Uani 1 1 d . . .
O22 O 0.5232(2) 0.7002(2) 1.05277(4) 0.0494(10) Uani 1 1 d . . .
O32 O 0.3253(2) 0.3387(2) 0.98771(4) 0.0515(10) Uani 1 1 d . . .
N11 N 0.5969(2) 0.7650(2) 0.98545(5) 0.0432(11) Uani 1 1 d . . .
N12 N 0.7070(2) 0.8165(2) 0.97330(5) 0.0374(10) Uani 1 1 d . . .
N21 N 0.3951(3) 0.5684(3) 1.03333(6) 0.0544(14) Uani 1 1 d . . .
N22 N 0.4252(2) 0.5906(2) 1.06165(6) 0.0479(12) Uani 1 1 d . . .
N31 N 0.4042(2) 0.4783(2) 0.96409(6) 0.0496(13) Uani 1 1 d . . .
N32 N 0.3714(2) 0.3618(2) 0.95936(5) 0.0449(11) Uani 1 1 d . . .
C1 C 0.4953(3) 0.6329(3) 0.98089(7) 0.0513(16) Uani 1 1 d . . .
C2 C 0.5082(3) 0.6686(3) 0.99409(8) 0.0601(19) Uani 1 1 d . . .
C3 C 0.4763(3) 0.6391(3) 1.00763(7) 0.0590(19) Uani 1 1 d . . .
C4 C 0.4275(3) 0.5767(3) 1.00739(7) 0.0601(19) Uani 1 1 d . . .
C5 C 0.4170(3) 0.5404(3) 0.99432(7) 0.0583(18) Uani 1 1 d . . .
C6 C 0.4494(3) 0.5692(3) 0.98096(7) 0.0547(17) Uani 1 1 d . . .
C11 C 0.5508(3) 0.7338(3) 0.99466(7) 0.0483(14) Uani 1 1 d . . .
H11D H 0.5452 0.7566 1.0024 0.058 Uiso 1 1 calc R . .
C13 C 0.6329(3) 0.8328(3) 0.98738(7) 0.0429(13) Uani 1 1 d . . .
H13A H 0.6237 0.8450 0.9972 0.052 Uiso 1 1 calc R . .
H13B H 0.6228 0.8540 0.9794 0.052 Uiso 1 1 calc R . .
C14 C 0.7003(3) 0.8498(3) 0.98651(6) 0.0389(12) Uani 1 1 d . . .
H14D H 0.7273 0.8958 0.9852 0.047 Uiso 1 1 calc R . .
C15 C 0.7236(3) 0.8279(3) 0.99984(8) 0.0546(16) Uani 1 1 d . . .
H15D H 0.7589 0.8638 1.0049 0.065 Uiso 1 1 calc R . .
H15E H 0.6898 0.8055 1.0072 0.065 Uiso 1 1 calc R . .
C16 C 0.7441(3) 0.7853(4) 0.99329(7) 0.0544(16) Uani 1 1 d . . .
H16A H 0.7816 0.7902 0.9985 0.065 Uiso 1 1 calc R . .
H16B H 0.7105 0.7412 0.9941 0.065 Uiso 1 1 calc R . .
C17 C 0.7582(3) 0.8048(3) 0.97735(7) 0.0474(14) Uani 1 1 d . . .
H17A H 0.7993 0.8430 0.9763 0.057 Uiso 1 1 calc R . .
H17B H 0.7573 0.7713 0.9711 0.057 Uiso 1 1 calc R . .
C19 C 0.7189(3) 0.8517(3) 0.95923(6) 0.0392(12) Uani 1 1 d . . .
H19A H 0.7557 0.8936 0.9606 0.047 Uiso 1 1 calc R . .
H19B H 0.6828 0.8570 0.9570 0.047 Uiso 1 1 calc R . .
C21 C 0.3877(3) 0.5486(3) 1.01984(8) 0.0599(19) Uani 1 1 d . . .
H21A H 0.3508 0.5102 1.0179 0.072 Uiso 1 1 calc R . .
C23 C 0.3426(3) 0.5370(4) 1.04384(7) 0.061(2) Uani 1 1 d . . .
H23B H 0.3109 0.4960 1.0398 0.073 Uiso 1 1 calc R . .
H23C H 0.3228 0.5626 1.0455 0.073 Uiso 1 1 calc R . .
C24 C 0.3685(3) 0.5286(3) 1.05808(7) 0.0588(18) Uani 1 1 d . . .
H24A H 0.3369 0.5168 1.0662 0.071 Uiso 1 1 calc R . .
C25 C 0.3907(4) 0.4821(4) 1.05735(11) 0.074(2) Uani 1 1 d . . .
H25A H 0.3849 0.4643 1.0472 0.089 Uiso 1 1 calc R . .
H25B H 0.3678 0.4478 1.0646 0.089 Uiso 1 1 calc R . .
C26 C 0.4606(4) 0.5198(4) 1.06141(13) 0.080(3) Uani 1 1 d . . .
H26A H 0.4730 0.4946 1.0676 0.096 Uiso 1 1 calc R . .
H26B H 0.4867 0.5336 1.0523 0.096 Uiso 1 1 calc R . .
C27 C 0.4670(3) 0.5742(3) 1.06998(8) 0.0554(16) Uani 1 1 d . . .
H27A H 0.4531 0.5627 1.0804 0.066 Uiso 1 1 calc R . .
H27B H 0.5106 0.6091 1.0699 0.066 Uiso 1 1 calc R . .
C29 C 0.4099(3) 0.6332(3) 1.06990(7) 0.0483(14) Uani 1 1 d . . .
H29B H 0.3839 0.6111 1.0787 0.058 Uiso 1 1 calc R . .
H29C H 0.3852 0.6448 1.0633 0.058 Uiso 1 1 calc R . .
C31 C 0.4354(3) 0.5376(3) 0.96693(7) 0.0511(16) Uani 1 1 d . . .
H31A H 0.4514 0.5639 0.9584 0.061 Uiso 1 1 calc R . .
C33 C 0.3944(3) 0.4594(3) 0.94840(7) 0.0491(14) Uani 1 1 d . . .
H33A H 0.4237 0.4944 0.9420 0.059 Uiso 1 1 calc R . .
H33B H 0.3513 0.4468 0.9453 0.059 Uiso 1 1 calc R . .
C34 C 0.4057(3) 0.4058(3) 0.94695(7) 0.0516(15) Uani 1 1 d . . .
H34A H 0.3900 0.3847 0.9371 0.062 Uiso 1 1 calc R . .
C35 C 0.4742(4) 0.4236(4) 0.94908(9) 0.0656(19) Uani 1 1 d . . .
H35A H 0.4925 0.4201 0.9396 0.079 Uiso 1 1 calc R . .
H35B H 0.4992 0.4668 0.9529 0.079 Uiso 1 1 calc R . .
C36 C 0.4716(4) 0.3773(7) 0.96040(17) 0.133(6) Uani 1 1 d . . .
H36A H 0.4964 0.3586 0.9569 0.160 Uiso 1 1 calc R . .
H36B H 0.4890 0.3984 0.9700 0.160 Uiso 1 1 calc R . .
C37 C 0.4058(4) 0.3284(4) 0.96234(8) 0.0612(18) Uani 1 1 d . . .
H37A H 0.3979 0.3113 0.9726 0.073 Uiso 1 1 calc R . .
H37B H 0.3940 0.2939 0.9552 0.073 Uiso 1 1 calc R . .
C39 C 0.3054(3) 0.3197(3) 0.95587(7) 0.0455(13) Uani 1 1 d . . .
H39A H 0.3023 0.3001 0.9461 0.055 Uiso 1 1 calc R . .
H39B H 0.2842 0.3445 0.9550 0.055 Uiso 1 1 calc R . .
C101 C 0.7016(2) 0.7558(3) 0.94474(6) 0.0360(11) Uani 1 1 d . . .
C102 C 0.7302(2) 0.8207(3) 0.94609(6) 0.0382(12) Uani 1 1 d . . .
C103 C 0.7733(3) 0.8590(3) 0.93536(6) 0.0400(12) Uani 1 1 d . . .
H10B H 0.7936 0.9029 0.9366 0.048 Uiso 1 1 calc R . .
C104 C 0.7873(3) 0.8352(3) 0.92302(6) 0.0435(13) Uani 1 1 d . . .
C105 C 0.7573(3) 0.7707(3) 0.92177(7) 0.0429(13) Uani 1 1 d . . .
H10A H 0.7663 0.7534 0.9133 0.051 Uiso 1 1 calc R . .
C106 C 0.7146(3) 0.7299(3) 0.93231(6) 0.0384(12) Uani 1 1 d . . .
C110 C 0.6871(3) 0.6597(3) 0.93074(7) 0.0441(13) Uani 1 1 d . . .
C111 C 0.7144(3) 0.6376(3) 0.94323(7) 0.0491(14) Uani 1 1 d . . .
H11K H 0.7049 0.6489 0.9530 0.074 Uiso 1 1 calc R . .
H11L H 0.7596 0.6576 0.9420 0.074 Uiso 1 1 calc R . .
H11M H 0.6960 0.5923 0.9427 0.074 Uiso 1 1 calc R . .
C112 C 0.6163(3) 0.6234(3) 0.93186(7) 0.0466(14) Uani 1 1 d . . .
H11H H 0.6034 0.6333 0.9413 0.070 Uiso 1 1 calc R . .
H11I H 0.6015 0.5786 0.9314 0.070 Uiso 1 1 calc R . .
H11J H 0.5984 0.6349 0.9236 0.070 Uiso 1 1 calc R . .
C113 C 0.7030(3) 0.6411(3) 0.91575(7) 0.0525(15) Uani 1 1 d . . .
H11E H 0.6842 0.5957 0.9153 0.079 Uiso 1 1 calc R . .
H11F H 0.7483 0.6607 0.9148 0.079 Uiso 1 1 calc R . .
H11G H 0.6865 0.6550 0.9076 0.079 Uiso 1 1 calc R . .
C120 C 0.8328(3) 0.8771(3) 0.91089(7) 0.0515(15) Uani 1 1 d . . .
C121 C 0.7965(5) 0.8738(5) 0.89722(9) 0.085(3) Uani 1 1 d . . .
H12A H 0.7675 0.8886 0.8996 0.127 Uiso 1 1 calc R . .
H12B H 0.7730 0.8306 0.8937 0.127 Uiso 1 1 calc R . .
H12C H 0.8251 0.9000 0.8894 0.127 Uiso 1 1 calc R . .
C122 C 0.8766(5) 0.8533(5) 0.90682(12) 0.089(3) Uani 1 1 d . . .
H12G H 0.9058 0.8803 0.8992 0.134 Uiso 1 1 calc R . .
H12H H 0.8524 0.8107 0.9030 0.134 Uiso 1 1 calc R . .
H12I H 0.8998 0.8537 0.9157 0.134 Uiso 1 1 calc R . .
C123 C 0.8694(8) 0.9437(5) 0.91570(14) 0.165(8) Uani 1 1 d . . .
H12D H 0.8408 0.9586 0.9184 0.248 Uiso 1 1 calc R . .
H12E H 0.8962 0.9691 0.9075 0.248 Uiso 1 1 calc R . .
H12F H 0.8952 0.9472 0.9243 0.248 Uiso 1 1 calc R . .
C201 C 0.5208(3) 0.7214(3) 1.06611(6) 0.0435(13) Uani 1 1 d . . .
C202 C 0.4672(3) 0.6917(3) 1.07510(7) 0.0447(13) Uani 1 1 d . . .
C203 C 0.4668(3) 0.7151(3) 1.08891(7) 0.0502(15) Uani 1 1 d . . .
H20A H 0.4306 0.6931 1.0949 0.060 Uiso 1 1 calc R . .
C204 C 0.5162(3) 0.7691(3) 1.09465(7) 0.0483(14) Uani 1 1 d . . .
C205 C 0.5685(3) 0.7965(3) 1.08568(6) 0.0480(14) Uani 1 1 d . . .
H20B H 0.6034 0.8337 1.0893 0.058 Uiso 1 1 calc R . .
C206 C 0.5746(3) 0.7747(3) 1.07205(6) 0.0416(12) Uani 1 1 d . . .
C210 C 0.6357(3) 0.8055(3) 1.06301(7) 0.0437(13) Uani 1 1 d . . .
C211 C 0.6553(3) 0.7584(4) 1.05880(8) 0.0562(16) Uani 1 1 d . . .
H21B H 0.6942 0.7792 1.0531 0.084 Uiso 1 1 calc R . .
H21C H 0.6227 0.7254 1.0527 0.084 Uiso 1 1 calc R . .
H21D H 0.6617 0.7403 1.0679 0.084 Uiso 1 1 calc R . .
C212 C 0.6271(3) 0.8342(3) 1.04876(7) 0.0500(14) Uani 1 1 d . . .
H21E H 0.6661 0.8539 1.0431 0.075 Uiso 1 1 calc R . .
H21F H 0.6157 0.8656 1.0514 0.075 Uiso 1 1 calc R . .
H21G H 0.5940 0.8016 1.0427 0.075 Uiso 1 1 calc R . .
C213 C 0.6890(3) 0.8561(4) 1.07174(8) 0.0640(19) Uani 1 1 d . . .
H21H H 0.7268 0.8744 1.0656 0.096 Uiso 1 1 calc R . .
H21I H 0.6958 0.8383 1.0808 0.096 Uiso 1 1 calc R . .
H21J H 0.6789 0.8884 1.0744 0.096 Uiso 1 1 calc R . .
C220 C 0.5116(4) 0.7959(3) 1.10966(7) 0.0541(16) Uani 1 1 d . . .
C221 C 0.5766(5) 0.8410(5) 1.11566(10) 0.097(3) Uani 1 1 d . . .
H22A H 0.5730 0.8576 1.1253 0.146 Uiso 1 1 calc R . .
H22B H 0.5986 0.8753 1.1086 0.146 Uiso 1 1 calc R . .
H22C H 0.5999 0.8190 1.1170 0.146 Uiso 1 1 calc R . .
C222 C 0.4762(7) 0.8295(7) 1.10718(14) 0.119(4) Uani 1 1 d U . .
H22D H 0.4726 0.8475 1.1166 0.178 Uiso 1 1 calc R . .
H22E H 0.4344 0.8002 1.1034 0.178 Uiso 1 1 calc R . .
H22F H 0.4982 0.8629 1.0999 0.178 Uiso 1 1 calc R . .
C223 C 0.4814(6) 0.7444(5) 1.12084(11) 0.105(3) Uani 1 1 d U . .
H22G H 0.4790 0.7616 1.1305 0.157 Uiso 1 1 calc R . .
H22H H 0.5061 0.7238 1.1219 0.157 Uiso 1 1 calc R . .
H22I H 0.4394 0.7141 1.1174 0.157 Uiso 1 1 calc R . .
C301 C 0.2832(3) 0.2820(3) 0.98265(6) 0.0390(12) Uani 1 1 d . . .
C302 C 0.2722(3) 0.2698(3) 0.96720(6) 0.0389(12) Uani 1 1 d . . .
C303 C 0.2297(3) 0.2116(3) 0.96238(7) 0.0442(13) Uani 1 1 d . . .
H30B H 0.2233 0.2045 0.9519 0.053 Uiso 1 1 calc R . .
C304 C 0.1955(3) 0.1621(3) 0.97206(6) 0.0402(12) Uani 1 1 d . . .
C305 C 0.2077(3) 0.1749(3) 0.98696(7) 0.0469(14) Uani 1 1 d . . .
H30A H 0.1846 0.1420 0.9938 0.056 Uiso 1 1 calc R . .
C306 C 0.2511(3) 0.2320(3) 0.99285(7) 0.0465(14) Uani 1 1 d . . .
C310 C 0.2657(4) 0.2419(3) 1.00959(7) 0.0586(17) Uani 1 1 d . . .
C311 C 0.3339(5) 0.2585(5) 1.01141(9) 0.080(3) Uani 1 1 d . . .
H31H H 0.3610 0.2971 1.0060 0.120 Uiso 1 1 calc R . .
H31I H 0.3392 0.2246 1.0074 0.120 Uiso 1 1 calc R . .
H31J H 0.3449 0.2642 1.0220 0.120 Uiso 1 1 calc R . .
C312 C 0.2566(4) 0.2928(3) 1.01629(7) 0.0602(18) Uani 1 1 d . . .
H31B H 0.2825 0.3319 1.0109 0.090 Uiso 1 1 calc R . .
H31C H 0.2685 0.2981 1.0268 0.090 Uiso 1 1 calc R . .
H31D H 0.2127 0.2813 1.0154 0.090 Uiso 1 1 calc R . .
C313 C 0.2244(6) 0.1811(4) 1.01829(9) 0.088(3) Uani 1 1 d . . .
H31E H 0.1805 0.1696 1.0172 0.132 Uiso 1 1 calc R . .
H31F H 0.2359 0.1875 1.0289 0.132 Uiso 1 1 calc R . .
H31G H 0.2304 0.1477 1.0143 0.132 Uiso 1 1 calc R . .
C320 C 0.1515(3) 0.0969(3) 0.96614(7) 0.0470(14) Uani 1 1 d . . .
C321 C 0.1157(4) 0.0514(3) 0.97841(9) 0.0602(17) Uani 1 1 d . . .
H32D H 0.1449 0.0505 0.9856 0.090 Uiso 1 1 calc R . .
H32E H 0.0900 0.0098 0.9741 0.090 Uiso 1 1 calc R . .
H32F H 0.0889 0.0643 0.9834 0.090 Uiso 1 1 calc R . .
C322 C 0.1063(4) 0.0987(3) 0.95486(8) 0.0607(18) Uani 1 1 d . . .
H32A H 0.0784 0.0565 0.9511 0.091 Uiso 1 1 calc R . .
H32B H 0.1297 0.1260 0.9465 0.091 Uiso 1 1 calc R . .
H32C H 0.0816 0.1146 0.9597 0.091 Uiso 1 1 calc R . .
C323 C 0.1911(4) 0.0744(3) 0.95784(9) 0.0624(18) Uani 1 1 d . . .
H32G H 0.2203 0.0721 0.9648 0.094 Uiso 1 1 calc R . .
H32H H 0.2144 0.1036 0.9498 0.094 Uiso 1 1 calc R . .
H32I H 0.1637 0.0330 0.9536 0.094 Uiso 1 1 calc R . .
Ni4 Ni 1.09562(5) 0.79346(5) 0.784182(11) 0.0435(2) Uani 1 1 d . . .
Ni5 Ni 0.75792(5) 0.69698(5) 0.791890(12) 0.0488(2) Uani 1 1 d . . .
Ni6 Ni 0.92731(5) 0.84199(5) 0.720479(11) 0.0484(2) Uani 1 1 d . . .
S41 S 1.07823(7) 0.84638(8) 0.767888(19) 0.0532(4) Uani 1 1 d . . .
S51 S 0.85533(8) 0.73647(10) 0.79582(2) 0.0638(5) Uani 1 1 d . . .
S61 S 0.87280(8) 0.82610(10) 0.740156(18) 0.0582(4) Uani 1 1 d . . .
O42 O 1.1513(2) 0.7904(2) 0.77103(5) 0.0496(10) Uani 1 1 d . . .
O52 O 0.7488(2) 0.6453(2) 0.80756(7) 0.0640(13) Uani 1 1 d . . .
O62 O 0.8528(2) 0.8091(2) 0.71013(5) 0.0562(11) Uani 1 1 d . . .
N41 N 1.0403(2) 0.7942(2) 0.79736(6) 0.0423(11) Uani 1 1 d . . .
N42 N 1.1173(2) 0.7525(2) 0.79948(6) 0.0430(11) Uani 1 1 d . . .
N51 N 0.7663(2) 0.7524(3) 0.77758(6) 0.0476(12) Uani 1 1 d . . .
N52 N 0.6687(2) 0.6562(3) 0.78849(6) 0.0488(12) Uani 1 1 d . . .
N61 N 1.0022(2) 0.8779(2) 0.73049(6) 0.0461(11) Uani 1 1 d . . .
N62 N 0.9731(3) 0.8507(3) 0.70217(7) 0.0561(14) Uani 1 1 d . . .
C1B C 1.0022(3) 0.8302(3) 0.76922(7) 0.0489(14) Uani 1 1 d . . .
C2B C 0.9648(3) 0.8027(3) 0.78152(7) 0.0510(15) Uani 1 1 d . . .
C3B C 0.8980(3) 0.7819(3) 0.78114(7) 0.0534(16) Uani 1 1 d . . .
C4B C 0.8748(3) 0.7966(3) 0.76888(7) 0.0489(14) Uani 1 1 d . . .
C5B C 0.9117(3) 0.8239(3) 0.75569(7) 0.0514(15) Uani 1 1 d . . .
C6B C 0.9755(3) 0.8420(3) 0.75604(7) 0.0509(15) Uani 1 1 d . . .
C41 C 0.9888(3) 0.7950(3) 0.79547(7) 0.0489(14) Uani 1 1 d . . .
H41A H 0.9647 0.7900 0.8041 0.059 Uiso 1 1 calc R . .
C43 C 1.0591(3) 0.7919(3) 0.81270(7) 0.0502(14) Uani 1 1 d . . .
H43A H 1.0243 0.7815 0.8197 0.060 Uiso 1 1 calc R . .
H43B H 1.0949 0.8327 0.8156 0.060 Uiso 1 1 calc R . .
C44 C 1.0772(3) 0.7420(3) 0.81314(7) 0.0487(14) Uani 1 1 d . . .
H44A H 1.1006 0.7452 0.8225 0.058 Uiso 1 1 calc R . .
C45 C 1.0233(4) 0.6764(3) 0.81099(9) 0.0621(18) Uani 1 1 d . . .
H45A H 1.0184 0.6507 0.8199 0.074 Uiso 1 1 calc R . .
H45B H 0.9840 0.6770 0.8094 0.074 Uiso 1 1 calc R . .
C46 C 1.0380(4) 0.6502(3) 0.79751(9) 0.0635(19) Uani 1 1 d . . .
H46A H 1.0157 0.6527 0.7886 0.076 Uiso 1 1 calc R . .
H46B H 1.0263 0.6062 0.7992 0.076 Uiso 1 1 calc R . .
C47 C 1.1073(4) 0.6903(3) 0.79557(8) 0.0542(16) Uani 1 1 d . . .
H47A H 1.1302 0.6774 0.8024 0.065 Uiso 1 1 calc R . .
H47B H 1.1200 0.6891 0.7852 0.065 Uiso 1 1 calc R . .
C49 C 1.1839(3) 0.7971(3) 0.80262(7) 0.0480(14) Uani 1 1 d . . .
H49A H 1.1967 0.7832 0.8116 0.058 Uiso 1 1 calc R . .
H49B H 1.1889 0.8385 0.8048 0.058 Uiso 1 1 calc R . .
C51 C 0.8125(3) 0.7887(3) 0.76894(7) 0.0517(15) Uani 1 1 d . . .
H51A H 0.8048 0.8127 0.7619 0.062 Uiso 1 1 calc R . .
C53 C 0.7092(3) 0.7563(3) 0.77639(8) 0.0543(16) Uani 1 1 d . . .
H53A H 0.7092 0.7776 0.7670 0.065 Uiso 1 1 calc R . .
H53B H 0.7056 0.7796 0.7849 0.065 Uiso 1 1 calc R . .
C54 C 0.6566(3) 0.6906(3) 0.77643(8) 0.0519(15) Uani 1 1 d . . .
H54A H 0.6164 0.6896 0.7783 0.062 Uiso 1 1 calc R . .
C55 C 0.6516(4) 0.6538(4) 0.76201(8) 0.0618(18) Uani 1 1 d . . .
H55A H 0.6094 0.6360 0.7576 0.074 Uiso 1 1 calc R . .
H55B H 0.6825 0.6814 0.7545 0.074 Uiso 1 1 calc R . .
C56 C 0.6642(4) 0.6030(4) 0.76664(9) 0.071(2) Uani 1 1 d . . .
H56A H 0.7090 0.6164 0.7657 0.085 Uiso 1 1 calc R . .
H56B H 0.6395 0.5648 0.7607 0.085 Uiso 1 1 calc R . .
C57 C 0.6438(3) 0.5929(3) 0.78271(9) 0.0651(19) Uani 1 1 d . . .
H57A H 0.5979 0.5690 0.7835 0.078 Uiso 1 1 calc R . .
H57B H 0.6615 0.5705 0.7882 0.078 Uiso 1 1 calc R . .
C59 C 0.6416(4) 0.6585(5) 0.80285(9) 0.070(2) Uani 1 1 d . . .
H59A H 0.5979 0.6481 0.8013 0.084 Uiso 1 1 calc R . .
H59B H 0.6649 0.7013 0.8069 0.084 Uiso 1 1 calc R . .
C61 C 1.0167(3) 0.8750(3) 0.74405(7) 0.0498(15) Uani 1 1 d . . .
H61A H 1.0598 0.8973 0.7464 0.060 Uiso 1 1 calc R . .
C63 C 1.0528(3) 0.9163(3) 0.71996(7) 0.0517(15) Uani 1 1 d . . .
H63A H 1.0938 0.9271 0.7243 0.062 Uiso 1 1 calc R . .
H63B H 1.0528 0.9552 0.7176 0.062 Uiso 1 1 calc R . .
C64 C 1.0396(4) 0.8766(3) 0.70625(9) 0.0641(19) Uani 1 1 d . . .
H64A H 1.0671 0.9019 0.6978 0.077 Uiso 1 1 calc R . .
C65 C 1.0462(4) 0.8193(4) 0.70900(13) 0.082(3) Uani 1 1 d . . .
H65A H 1.0578 0.8180 0.7195 0.098 Uiso 1 1 calc R . .
H65B H 1.0785 0.8200 0.7024 0.098 Uiso 1 1 calc R . .
C66 C 0.9822(4) 0.7625(4) 0.70549(12) 0.077(3) Uani 1 1 d . . .
H66A H 0.9865 0.7292 0.7005 0.093 Uiso 1 1 calc R . .
H66B H 0.9569 0.7456 0.7146 0.093 Uiso 1 1 calc R . .
C67 C 0.9543(4) 0.7895(4) 0.69524(10) 0.077(3) Uani 1 1 d . . .
H67A H 0.9714 0.7946 0.6850 0.092 Uiso 1 1 calc R . .
H67B H 0.9084 0.7630 0.6948 0.092 Uiso 1 1 calc R . .
C69 C 0.9621(4) 0.8920(4) 0.69259(8) 0.069(2) Uani 1 1 d . . .
H69A H 0.9896 0.9030 0.6837 0.082 Uiso 1 1 calc R . .
H69B H 0.9741 0.9310 0.6981 0.082 Uiso 1 1 calc R . .
C401 C 1.2069(3) 0.7986(3) 0.77479(7) 0.0469(14) Uani 1 1 d . . .
C402 C 1.2257(3) 0.8029(3) 0.78988(7) 0.0443(13) Uani 1 1 d . . .
C403 C 1.2851(3) 0.8130(3) 0.79314(8) 0.0488(14) Uani 1 1 d . . .
H40A H 1.2971 0.8155 0.8033 0.059 Uiso 1 1 calc R . .
C404 C 1.3271(3) 0.8196(3) 0.78218(8) 0.0530(16) Uani 1 1 d . . .
C405 C 1.3068(3) 0.8144(3) 0.76742(8) 0.0528(15) Uani 1 1 d . . .
H40B H 1.3349 0.8183 0.7597 0.063 Uiso 1 1 calc R . .
C406 C 1.2496(4) 0.8042(3) 0.76329(8) 0.0548(16) Uani 1 1 d . . .
C410 C 1.2283(4) 0.7952(4) 0.74674(7) 0.0634(19) Uani 1 1 d . . .
C411 C 1.2844(5) 0.8096(6) 0.73653(9) 0.090(3) Uani 1 1 d . . .
H41H H 1.3165 0.8534 0.7376 0.135 Uiso 1 1 calc R . .
H41I H 1.2705 0.8013 0.7261 0.135 Uiso 1 1 calc R . .
H41J H 1.3016 0.7830 0.7394 0.135 Uiso 1 1 calc R . .
C412 C 1.2057(4) 0.8386(4) 0.74218(8) 0.069(2) Uani 1 1 d . . .
H41E H 1.2394 0.8818 0.7434 0.104 Uiso 1 1 calc R . .
H41F H 1.1703 0.8313 0.7485 0.104 Uiso 1 1 calc R . .
H41G H 1.1926 0.8311 0.7317 0.104 Uiso 1 1 calc R . .
C413 C 1.1793(4) 0.7273(4) 0.74496(10) 0.075(2) Uani 1 1 d . . .
H41B H 1.1648 0.7194 0.7346 0.112 Uiso 1 1 calc R . .
H41C H 1.1441 0.7174 0.7516 0.112 Uiso 1 1 calc R . .
H41D H 1.1973 0.7012 0.7475 0.112 Uiso 1 1 calc R . .
C420 C 1.3929(4) 0.8311(4) 0.78575(10) 0.066(2) Uani 1 1 d . . .
C421 C 1.4057(6) 0.8370(9) 0.80257(14) 0.140(6) Uani 1 1 d . . .
H42G H 1.4478 0.8444 0.8044 0.210 Uiso 1 1 calc R . .
H42H H 1.3754 0.7984 0.8075 0.210 Uiso 1 1 calc R . .
H42I H 1.4021 0.8719 0.8065 0.210 Uiso 1 1 calc R . .
C422 C 1.4003(5) 0.7794(6) 0.77956(19) 0.117(4) Uani 1 1 d . . .
H42A H 1.4422 0.7870 0.7818 0.175 Uiso 1 1 calc R . .
H42B H 1.3943 0.7773 0.7687 0.175 Uiso 1 1 calc R . .
H42C H 1.3693 0.7399 0.7841 0.175 Uiso 1 1 calc R . .
C423 C 1.4418(4) 0.8932(5) 0.77880(13) 0.092(3) Uani 1 1 d . . .
H42D H 1.4836 0.9005 0.7810 0.137 Uiso 1 1 calc R . .
H42E H 1.4372 0.9272 0.7830 0.137 Uiso 1 1 calc R . .
H42F H 1.4359 0.8916 0.7680 0.137 Uiso 1 1 calc R . .
C501 C 0.6993(4) 0.6121(5) 0.81587(8) 0.069(2) Uani 1 1 d . . .
C502 C 0.6433(5) 0.6133(7) 0.81408(11) 0.104(4) Uani 1 1 d . . .
C503 C 0.5865(6) 0.5633(7) 0.82060(12) 0.112(4) Uani 1 1 d . . .
H50A H 0.5489 0.5632 0.8185 0.134 Uiso 1 1 calc R . .
C504 C 0.5816(5) 0.5150(7) 0.82977(12) 0.100(3) Uani 1 1 d . . .
C505 C 0.6387(6) 0.5165(6) 0.83196(13) 0.104(3) Uani 1 1 d . . .
H50B H 0.6387 0.4842 0.8377 0.125 Uiso 1 1 calc R . .
C506 C 0.6989(5) 0.5664(6) 0.82571(11) 0.104(4) Uani 1 1 d . . .
C510 C 0.7570(4) 0.5615(5) 0.82749(11) 0.078(2) Uani 1 1 d . . .
C511 C 0.7448(6) 0.5102(9) 0.83888(18) 0.155(7) Uani 1 1 d . . .
H51H H 0.7833 0.5091 0.8405 0.232 Uiso 1 1 calc R . .
H51I H 0.7125 0.4698 0.8350 0.232 Uiso 1 1 calc R . .
H51J H 0.7308 0.5190 0.8483 0.232 Uiso 1 1 calc R . .
C512 C 0.8144(6) 0.6201(5) 0.83183(16) 0.107(4) Uani 1 1 d . . .
H51E H 0.8489 0.6119 0.8330 0.161 Uiso 1 1 calc R . .
H51F H 0.8072 0.6354 0.8413 0.161 Uiso 1 1 calc R . .
H51G H 0.8247 0.6516 0.8240 0.161 Uiso 1 1 calc R . .
C513 C 0.7684(6) 0.5396(6) 0.81245(13) 0.099(3) Uani 1 1 d . . .
H51B H 0.8066 0.5372 0.8130 0.149 Uiso 1 1 calc R . .
H51C H 0.7728 0.5693 0.8047 0.149 Uiso 1 1 calc R . .
H51D H 0.7331 0.4984 0.8101 0.149 Uiso 1 1 calc R . .
C520 C 0.5213(5) 0.4656(7) 0.83698(13) 0.113(4) Uani 1 1 d . . .
C521 C 0.5023(7) 0.4027(4) 0.82734(12) 0.132(6) Uani 1 1 d . . .
H52A H 0.5364 0.3934 0.8277 0.198 Uiso 1 1 calc R . .
H52B H 0.4946 0.4092 0.8169 0.198 Uiso 1 1 calc R . .
H52C H 0.4645 0.3677 0.8315 0.198 Uiso 1 1 calc R . .
C522 C 0.4723(9) 0.4809(10) 0.8369(3) 0.177(8) Uani 1 1 d . . .
H52D H 0.4855 0.5192 0.8426 0.266 Uiso 1 1 calc R . .
H52E H 0.4347 0.4468 0.8414 0.266 Uiso 1 1 calc R . .
H52F H 0.4633 0.4872 0.8266 0.266 Uiso 1 1 calc R . .
C523 C 0.5362(7) 0.4759(16) 0.85283(17) 0.271(19) Uani 1 1 d . . .
H52G H 0.5463 0.5182 0.8555 0.407 Uiso 1 1 calc R . .
H52H H 0.5720 0.4705 0.8550 0.407 Uiso 1 1 calc R . .
H52I H 0.5002 0.4458 0.8587 0.407 Uiso 1 1 calc R . .
C601 C 0.8454(3) 0.8233(3) 0.69641(7) 0.0545(16) Uani 1 1 d . . .
C602 C 0.8968(4) 0.8652(3) 0.68743(7) 0.0584(17) Uani 1 1 d . . .
C603 C 0.8847(5) 0.8813(4) 0.67343(8) 0.070(2) Uani 1 1 d . . .
H60A H 0.9192 0.9098 0.6676 0.083 Uiso 1 1 calc R . .
C604 C 0.8276(4) 0.8592(4) 0.66773(8) 0.066(2) Uani 1 1 d . . .
C605 C 0.7783(4) 0.8174(4) 0.67626(8) 0.067(2) Uani 1 1 d . . .
H60B H 0.7373 0.8014 0.6725 0.080 Uiso 1 1 calc R . .
C606 C 0.7863(4) 0.7973(4) 0.69046(7) 0.0580(17) Uani 1 1 d . . .
C610 C 0.7291(4) 0.7461(4) 0.69877(8) 0.0649(19) Uani 1 1 d . . .
C611 C 0.6687(4) 0.7202(6) 0.68977(10) 0.090(3) Uani 1 1 d . . .
H61H H 0.6597 0.7537 0.6877 0.136 Uiso 1 1 calc R . .
H61I H 0.6344 0.6873 0.6955 0.136 Uiso 1 1 calc R . .
H61J H 0.6735 0.7031 0.6803 0.136 Uiso 1 1 calc R . .
C612 C 0.7186(4) 0.7693(5) 0.71342(9) 0.071(2) Uani 1 1 d . . .
H61B H 0.7112 0.8041 0.7116 0.107 Uiso 1 1 calc R . .
H61C H 0.7554 0.7834 0.7198 0.107 Uiso 1 1 calc R . .
H61D H 0.6823 0.7355 0.7184 0.107 Uiso 1 1 calc R . .
C613 C 0.7407(4) 0.6909(4) 0.70178(11) 0.077(2) Uani 1 1 d . . .
H61E H 0.7051 0.6580 0.7072 0.115 Uiso 1 1 calc R . .
H61F H 0.7785 0.7055 0.7078 0.115 Uiso 1 1 calc R . .
H61G H 0.7459 0.6746 0.6923 0.115 Uiso 1 1 calc R . .
C620 C 0.8193(5) 0.8803(5) 0.65210(9) 0.085(3) Uani 1 1 d . . .
C621 C 0.8530(7) 0.8655(7) 0.64059(9) 0.117(4) Uani 1 1 d . . .
H62D H 0.8356 0.8203 0.6401 0.175 Uiso 1 1 calc R . .
H62E H 0.8972 0.8856 0.6432 0.175 Uiso 1 1 calc R . .
H62F H 0.8484 0.8808 0.6309 0.175 Uiso 1 1 calc R . .
C622 C 0.8462(11) 0.9520(7) 0.65260(13) 0.160(8) Uani 1 1 d . . .
H62G H 0.8409 0.9665 0.6428 0.240 Uiso 1 1 calc R . .
H62H H 0.8906 0.9728 0.6551 0.240 Uiso 1 1 calc R . .
H62I H 0.8240 0.9620 0.6602 0.240 Uiso 1 1 calc R . .
C623 C 0.7511(6) 0.8491(7) 0.64725(11) 0.105(4) Uani 1 1 d . . .
H62A H 0.7334 0.8039 0.6470 0.157 Uiso 1 1 calc R . .
H62B H 0.7485 0.8639 0.6373 0.157 Uiso 1 1 calc R . .
H62C H 0.7277 0.8597 0.6543 0.157 Uiso 1 1 calc R . .
Ni7 Ni 0.52320(4) 0.81501(5) 0.917694(12) 0.0440(2) Uani 1 1 d . . .
S71 S 0.43754(7) 0.80619(7) 0.92502(3) 0.0692(6) Uani 1 1 d . . .
O72 O 0.5384(2) 0.8889(2) 0.90948(6) 0.0526(11) Uani 1 1 d . . .
N71 N 0.5095(2) 0.7427(2) 0.92618(6) 0.0408(11) Uani 1 1 d . . .
N72 N 0.6030(2) 0.8280(2) 0.91115(5) 0.0408(10) Uani 1 1 d . . .
C1C C 0.3474(3) 0.6182(3) 0.92767(8) 0.0494(15) Uani 1 1 d . . .
C2C C 0.3956(3) 0.6803(3) 0.92819(8) 0.0471(14) Uani 1 1 d . . .
C71 C 0.4591(3) 0.6917(3) 0.92931(8) 0.0479(14) Uani 1 1 d . . .
H71D H 0.4638 0.6579 0.9327 0.057 Uiso 1 1 calc R . .
C73 C 0.5691(3) 0.7454(3) 0.92918(7) 0.0421(13) Uani 1 1 d . . .
H73A H 0.5624 0.7031 0.9310 0.050 Uiso 1 1 calc R . .
H73B H 0.5894 0.7714 0.9381 0.050 Uiso 1 1 calc R . .
C74 C 0.6081(3) 0.7732(3) 0.91569(7) 0.0421(13) Uani 1 1 d . . .
H74A H 0.6525 0.7868 0.9181 0.050 Uiso 1 1 calc R . .
C75 C 0.5867(4) 0.7286(3) 0.90191(8) 0.0600(18) Uani 1 1 d . . .
H75A H 0.5488 0.6885 0.9042 0.072 Uiso 1 1 calc R . .
H75B H 0.6200 0.7203 0.8986 0.072 Uiso 1 1 calc R . .
C76 C 0.5730(4) 0.7660(4) 0.88961(8) 0.065(2) Uani 1 1 d . . .
H76A H 0.5865 0.7604 0.8796 0.078 Uiso 1 1 calc R . .
H76B H 0.5281 0.7527 0.8893 0.078 Uiso 1 1 calc R . .
C77 C 0.6106(3) 0.8316(3) 0.89472(7) 0.0492(15) Uani 1 1 d . . .
H77A H 0.6549 0.8492 0.8919 0.059 Uiso 1 1 calc R . .
H77B H 0.5949 0.8578 0.8903 0.059 Uiso 1 1 calc R . .
C79 C 0.6494(3) 0.8853(3) 0.91878(7) 0.0417(12) Uani 1 1 d . . .
H79A H 0.6914 0.8912 0.9169 0.050 Uiso 1 1 calc R . .
H79B H 0.6418 0.8799 0.9297 0.050 Uiso 1 1 calc R . .
C701 C 0.5934(3) 0.9415(3) 0.90975(6) 0.0393(12) Uani 1 1 d . . .
C702 C 0.6488(3) 0.9424(3) 0.91402(6) 0.0382(12) Uani 1 1 d . . .
C703 C 0.7046(3) 0.9990(3) 0.91465(7) 0.0439(13) Uani 1 1 d . . .
H70A H 0.7414 0.9990 0.9176 0.053 Uiso 1 1 calc R . .
C704 C 0.7086(3) 1.0546(3) 0.91120(7) 0.0466(14) Uani 1 1 d . . .
C705 C 0.6544(3) 1.0529(3) 0.90641(7) 0.0487(14) Uani 1 1 d . . .
H70B H 0.6567 1.0910 0.9037 0.058 Uiso 1 1 calc R . .
C706 C 0.5967(3) 0.9979(3) 0.90533(6) 0.0399(12) Uani 1 1 d . . .
C710 C 0.5393(3) 0.9986(3) 0.89922(7) 0.0443(13) Uani 1 1 d . . .
C711 C 0.5529(4) 1.0623(3) 0.89450(9) 0.0606(18) Uani 1 1 d . . .
H71E H 0.5847 1.0780 0.8867 0.091 Uiso 1 1 calc R . .
H71F H 0.5681 1.0905 0.9031 0.091 Uiso 1 1 calc R . .
H71G H 0.5148 1.0599 0.8907 0.091 Uiso 1 1 calc R . .
C712 C 0.4893(3) 0.9778(4) 0.91152(8) 0.0579(17) Uani 1 1 d . . .
H71A H 0.4528 0.9785 0.9076 0.087 Uiso 1 1 calc R . .
H71B H 0.5062 1.0063 0.9200 0.087 Uiso 1 1 calc R . .
H71C H 0.4772 0.9355 0.9148 0.087 Uiso 1 1 calc R . .
C713 C 0.5114(3) 0.9537(4) 0.88622(9) 0.0601(17) Uani 1 1 d . . .
H71H H 0.5423 0.9661 0.8782 0.090 Uiso 1 1 calc R . .
H71I H 0.4747 0.9547 0.8825 0.090 Uiso 1 1 calc R . .
H71J H 0.4990 0.9115 0.8895 0.090 Uiso 1 1 calc R . .
C720 C 0.7689(3) 1.1161(3) 0.91206(7) 0.0493(14) Uani 1 1 d . . .
C721 C 0.8210(4) 1.1099(4) 0.91890(16) 0.101(4) Uani 1 1 d . . .
H72G H 0.8589 1.1509 0.9193 0.151 Uiso 1 1 calc R . .
H72H H 0.8287 1.0815 0.9129 0.151 Uiso 1 1 calc R . .
H72I H 0.8094 1.0933 0.9290 0.151 Uiso 1 1 calc R . .
C722 C 0.7895(4) 1.1430(4) 0.89635(9) 0.074(2) Uani 1 1 d . . .
H72D H 0.7563 1.1476 0.8916 0.110 Uiso 1 1 calc R . .
H72E H 0.7977 1.1148 0.8904 0.110 Uiso 1 1 calc R . .
H72F H 0.8274 1.1838 0.8970 0.110 Uiso 1 1 calc R . .
C723 C 0.7604(4) 1.1630(4) 0.92111(10) 0.071(2) Uani 1 1 d . . .
H72A H 0.7274 1.1685 0.9166 0.106 Uiso 1 1 calc R . .
H72B H 0.7994 1.2030 0.9212 0.106 Uiso 1 1 calc R . .
H72C H 0.7489 1.1479 0.9314 0.106 Uiso 1 1 calc R . .
Ni8 Ni 1.12313(7) 0.92538(7) 0.840446(15) 0.0698(3) Uani 1 1 d . . .
S81 S 1.02994(12) 0.89215(11) 0.83320(4) 0.0909(7) Uani 1 1 d . . .
O82 O 1.0926(2) 0.8472(3) 0.84919(6) 0.0663(13) Uani 1 1 d . . .
N81 N 1.1531(4) 1.0016(4) 0.83163(8) 0.080(2) Uani 1 1 d . . .
N82 N 1.2081(3) 0.9489(3) 0.84657(7) 0.0709(17) Uani 1 1 d . . .
C1D C 1.0162(4) 0.9534(4) 0.83071(10) 0.071(2) Uani 1 1 d . . .
C2D C 1.0620(4) 1.0146(4) 0.83014(9) 0.071(2) Uani 1 1 d . . .
C81 C 1.1272(4) 1.0339(5) 0.82843(10) 0.075(2) Uani 1 1 d . . .
H81A H 1.1534 1.0745 0.8246 0.090 Uiso 1 1 calc R . .
C83 C 1.2198(4) 1.0270(4) 0.82778(9) 0.075(2) Uani 1 1 d . . .
H83A H 1.2398 1.0720 0.8255 0.090 Uiso 1 1 calc R . .
H83B H 1.2239 1.0052 0.8190 0.090 Uiso 1 1 calc R . .
C84 C 1.2503(4) 1.0161(4) 0.84149(10) 0.073(2) Uani 1 1 d . . .
H84A H 1.2927 1.0233 0.8389 0.088 Uiso 1 1 calc R . .
C85 C 1.2541(6) 1.0566(5) 0.85452(11) 0.096(3) Uani 1 1 d . . .
H85A H 1.2981 1.0862 0.8571 0.115 Uiso 1 1 calc R . .
H85B H 1.2334 1.0808 0.8520 0.115 Uiso 1 1 calc R . .
C86 C 1.2219(6) 1.0137(5) 0.86727(11) 0.101(3) Uani 1 1 d . . .
H86A H 1.1798 1.0079 0.8687 0.121 Uiso 1 1 calc R . .
H86B H 1.2459 1.0306 0.8766 0.121 Uiso 1 1 calc R . .
C87 C 1.2178(5) 0.9496(5) 0.86303(9) 0.093(3) Uani 1 1 d . . .
H87A H 1.2568 0.9498 0.8655 0.112 Uiso 1 1 calc R . .
H87B H 1.1823 0.9139 0.8680 0.112 Uiso 1 1 calc R . .
C89 C 1.2206(4) 0.9045(4) 0.83893(7) 0.0618(18) Uani 1 1 d . . .
H89A H 1.2654 0.9181 0.8401 0.074 Uiso 1 1 calc R . .
H89B H 1.2125 0.9054 0.8281 0.074 Uiso 1 1 calc R . .
C801 C 1.1222(4) 0.8159(4) 0.84941(7) 0.0580(17) Uani 1 1 d . . .
C802 C 1.1830(4) 0.8387(4) 0.84435(7) 0.0591(17) Uani 1 1 d . . .
C803 C 1.2113(4) 0.8023(4) 0.84438(8) 0.0607(17) Uani 1 1 d . . .
H80A H 1.2530 0.8198 0.8410 0.073 Uiso 1 1 calc R . .
C804 C 1.1804(4) 0.7420(4) 0.84921(9) 0.0668(19) Uani 1 1 d . . .
C805 C 1.1193(4) 0.7192(4) 0.85420(9) 0.069(2) Uani 1 1 d . . .
H80B H 1.0972 0.6771 0.8574 0.083 Uiso 1 1 calc R . .
C806 C 1.0882(4) 0.7525(4) 0.85486(7) 0.065(2) Uani 1 1 d . . .
C810 C 1.2081(4) 0.6999(4) 0.84873(10) 0.076(2) Uani 1 1 d . . .
C811 C 1.2794(6) 0.7380(7) 0.8514(2) 0.148(6) Uani 1 1 d . . .
H81B H 1.2989 0.7694 0.8436 0.223 Uiso 1 1 calc R . .
H81C H 1.2966 0.7100 0.8512 0.223 Uiso 1 1 calc R . .
H81D H 1.2876 0.7586 0.8612 0.223 Uiso 1 1 calc R . .
C813 C 1.1918(8) 0.6657(7) 0.83502(17) 0.132(4) Uani 1 1 d U . .
H81E H 1.2058 0.6949 0.8266 0.198 Uiso 1 1 calc R . .
H81F H 1.1465 0.6386 0.8345 0.198 Uiso 1 1 calc R . .
H81G H 1.2118 0.6403 0.8345 0.198 Uiso 1 1 calc R . .
C814 C 1.1868(7) 0.6541(7) 0.86156(14) 0.115(4) Uani 1 1 d . . .
H81H H 1.1415 0.6267 0.8610 0.172 Uiso 1 1 calc R . .
H81I H 1.1978 0.6769 0.8710 0.172 Uiso 1 1 calc R . .
H81J H 1.2072 0.6290 0.8609 0.172 Uiso 1 1 calc R . .
C820 C 1.0230(3) 0.7281(4) 0.86120(8) 0.0606(18) Uani 1 1 d . . .
C821 C 0.9966(5) 0.6623(4) 0.86761(11) 0.083(2) Uani 1 1 d . . .
H82A H 0.9547 0.6479 0.8715 0.125 Uiso 1 1 calc R . .
H82B H 1.0236 0.6629 0.8757 0.125 Uiso 1 1 calc R . .
H82C H 0.9945 0.6340 0.8597 0.125 Uiso 1 1 calc R . .
C822 C 0.9765(4) 0.7244(4) 0.84915(8) 0.0622(18) Uani 1 1 d . . .
H82D H 0.9911 0.7658 0.8449 0.093 Uiso 1 1 calc R . .
H82E H 0.9354 0.7091 0.8537 0.093 Uiso 1 1 calc R . .
H82F H 0.9735 0.6958 0.8412 0.093 Uiso 1 1 calc R . .
C823 C 1.0236(4) 0.7687(5) 0.87426(8) 0.076(2) Uani 1 1 d . . .
H82G H 1.0398 0.8115 0.8708 0.114 Uiso 1 1 calc R . .
H82H H 1.0502 0.7681 0.8823 0.114 Uiso 1 1 calc R . .
H82I H 0.9811 0.7522 0.8780 0.114 Uiso 1 1 calc R . .
O1W O 0.3333 0.6667 1.03445(18) 0.119(4) Uiso 1 3 d S . .
O2W O 0.5294(6) 0.7987(6) 0.95982(15) 0.089(3) Uiso 0.50 1 d P . .
C1L C 1.0206(8) 0.7162(5) 0.74286(11) 0.085(5) Uiso 0.584(13) 1 d PD A 1
Cl1 Cl 1.0276(2) 0.6818(2) 0.72722(7) 0.0853(17) Uiso 0.584(13) 1 d PD A 1
Cl2 Cl 0.9807(5) 0.6647(4) 0.75611(9) 0.138(3) Uiso 0.584(13) 1 d PD A 1
C2L C 0.5434(14) 0.5015(5) 0.99678(18) 0.053(7) Uiso 0.30 1 d PD B 1
Cl3 Cl 0.5119(4) 0.4292(4) 0.99021(9) 0.0846(19) Uiso 0.30 1 d PD B 1
Cl4 Cl 0.5854(4) 0.5597(4) 0.98524(10) 0.0768(19) Uiso 0.30 1 d PD B 1
C1LB C 0.998(5) 0.646(4) 0.7512(5) 0.33(6) Uiso 0.416(13) 1 d PD A 2
Cl1B Cl 0.9553(4) 0.6737(3) 0.75858(8) 0.093(3) Uiso 0.416(13) 1 d PD A 2
Cl2B Cl 1.0170(5) 0.6734(5) 0.73406(16) 0.123(3) Uiso 0.416(13) 1 d PD A 2
C2LB C 0.5783(10) 0.5662(8) 0.98961(14) 0.013(4) Uiso 0.20 1 d PD C 2
Cl3B Cl 0.5492(15) 0.4942(9) 0.9963(3) 0.158(12) Uiso 0.20 1 d PD C 2
Cl4B Cl 0.5746(5) 0.5499(5) 0.97152(12) 0.079(3) Uiso 0.20 1 d PD C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N11 Ni1 O12 179.2(2) . .
N11 Ni1 N12 88.1(2) . .
O12 Ni1 N12 91.41(19) . .
N11 Ni1 S11 93.19(17) . .
O12 Ni1 S11 87.39(14) . .
N12 Ni1 S11 174.78(16) . .
N11 Ni1 Ni2 37.14(16) . .
O12 Ni1 Ni2 142.62(12) . .
N12 Ni1 Ni2 109.28(14) . .
S11 Ni1 Ni2 74.45(5) . .
N11 Ni1 Ni3 91.53(16) . .
O12 Ni1 Ni3 88.74(13) . .
N12 Ni1 Ni3 160.88(14) . .
S11 Ni1 Ni3 24.23(6) . .
Ni2 Ni1 Ni3 61.605(13) . .
N21 Ni2 O22 177.8(3) . .
N21 Ni2 N22 88.7(2) . .
O22 Ni2 N22 91.81(19) . .
N21 Ni2 S21 94.42(17) . .
O22 Ni2 S21 84.99(14) . .
N22 Ni2 S21 176.64(16) . .
N21 Ni2 Ni1 89.06(15) . .
O22 Ni2 Ni1 90.96(13) . .
N22 Ni2 Ni1 164.69(17) . .
S21 Ni2 Ni1 17.14(7) . .
N21 Ni2 Ni3 35.02(17) . .
O22 Ni2 Ni3 146.04(14) . .
N22 Ni2 Ni3 112.86(14) . .
S21 Ni2 Ni3 70.48(5) . .
Ni1 Ni2 Ni3 59.229(13) . .
N31 Ni3 O32 174.3(2) . .
N31 Ni3 N32 87.2(2) . .
O32 Ni3 N32 91.3(2) . .
N31 Ni3 S31 95.23(18) . .
O32 Ni3 S31 86.36(14) . .
N32 Ni3 S31 177.01(17) . .
N31 Ni3 Ni1 36.01(16) . .
O32 Ni3 Ni1 149.01(13) . .
N32 Ni3 Ni1 109.83(15) . .
S31 Ni3 Ni1 71.57(5) . .
N31 Ni3 Ni2 88.26(16) . .
O32 Ni3 Ni2 94.60(13) . .
N32 Ni3 Ni2 163.33(16) . .
S31 Ni3 Ni2 15.97(5) . .
Ni1 Ni3 Ni2 59.166(13) . .
C1 S11 Ni1 110.1(2) . .
C3 S21 Ni2 112.4(2) . .
C5 S31 Ni3 113.0(2) . .
C101 O12 Ni1 125.5(3) . .
C201 O22 Ni2 126.9(4) . .
C301 O32 Ni3 126.1(4) . .
C11 N11 C13 117.2(5) . .
C11 N11 Ni1 132.6(4) . .
C13 N11 Ni1 110.3(4) . .
C19 N12 C17 112.8(5) . .
C19 N12 C14 113.1(4) . .
C17 N12 C14 104.8(4) . .
C19 N12 Ni1 104.5(3) . .
C17 N12 Ni1 113.6(4) . .
C14 N12 Ni1 108.1(3) . .
C21 N21 C23 118.7(6) . .
C21 N21 Ni2 133.0(5) . .
C23 N21 Ni2 108.2(4) . .
C29 N22 C27 113.9(5) . .
C29 N22 C24 112.9(5) . .
C27 N22 C24 104.5(5) . .
C29 N22 Ni2 103.9(4) . .
C27 N22 Ni2 113.9(4) . .
C24 N22 Ni2 107.8(4) . .
C31 N31 C33 117.4(5) . .
C31 N31 Ni3 131.9(4) . .
C33 N31 Ni3 110.8(4) . .
C39 N32 C37 112.9(5) . .
C39 N32 C34 112.7(5) . .
C37 N32 C34 105.5(5) . .
C39 N32 Ni3 103.5(4) . .
C37 N32 Ni3 114.1(4) . .
C34 N32 Ni3 108.2(4) . .
C6 C1 C2 120.0(5) . .
C6 C1 S11 117.3(5) . .
C2 C1 S11 122.4(5) . .
C1 C2 C11 123.2(6) . .
C1 C2 C3 119.6(6) . .
C11 C2 C3 117.2(6) . .
C4 C3 C2 119.9(6) . .
C4 C3 S21 124.2(5) . .
C2 C3 S21 115.9(5) . .
C3 C4 C5 119.6(6) . .
C3 C4 C21 122.0(6) . .
C5 C4 C21 118.4(6) . .
C4 C5 C6 120.0(6) . .
C4 C5 S31 117.7(5) . .
C6 C5 S31 122.3(5) . .
C1 C6 C5 120.2(6) . .
C1 C6 C31 116.6(5) . .
C5 C6 C31 123.1(6) . .
N11 C11 C2 125.8(6) . .
N11 C11 H11D 117.1 . .
C2 C11 H11D 117.1 . .
N11 C13 C14 105.6(5) . .
N11 C13 H13A 110.6 . .
C14 C13 H13A 110.6 . .
N11 C13 H13B 110.6 . .
C14 C13 H13B 110.6 . .
H13A C13 H13B 108.8 . .
N12 C14 C13 107.5(4) . .
N12 C14 C15 104.7(5) . .
C13 C14 C15 114.9(5) . .
N12 C14 H14D 109.9 . .
C13 C14 H14D 109.9 . .
C15 C14 H14D 109.9 . .
C16 C15 C14 105.3(5) . .
C16 C15 H15D 110.7 . .
C14 C15 H15D 110.7 . .
C16 C15 H15E 110.7 . .
C14 C15 H15E 110.7 . .
H15D C15 H15E 108.8 . .
C17 C16 C15 104.6(6) . .
C17 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
C17 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
N12 C17 C16 102.4(5) . .
N12 C17 H17A 111.3 . .
C16 C17 H17A 111.3 . .
N12 C17 H17B 111.3 . .
C16 C17 H17B 111.3 . .
H17A C17 H17B 109.2 . .
N12 C19 C102 113.5(5) . .
N12 C19 H19A 108.9 . .
C102 C19 H19A 108.9 . .
N12 C19 H19B 108.9 . .
C102 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
N21 C21 C4 128.5(6) . .
N21 C21 H21A 115.8 . .
C4 C21 H21A 115.8 . .
N21 C23 C24 107.0(6) . .
N21 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
N21 C23 H23C 110.3 . .
C24 C23 H23C 110.3 . .
H23B C23 H23C 108.6 . .
C23 C24 C25 114.6(7) . .
C23 C24 N22 106.7(6) . .
C25 C24 N22 106.0(6) . .
C23 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
N22 C24 H24A 109.8 . .
C24 C25 C26 104.8(6) . .
C24 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
C24 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
C27 C26 C25 104.4(7) . .
C27 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
C27 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
N22 C27 C26 102.4(6) . .
N22 C27 H27A 111.3 . .
C26 C27 H27A 111.3 . .
N22 C27 H27B 111.3 . .
C26 C27 H27B 111.3 . .
H27A C27 H27B 109.2 . .
N22 C29 C202 112.6(5) . .
N22 C29 H29B 109.1 . .
C202 C29 H29B 109.1 . .
N22 C29 H29C 109.1 . .
C202 C29 H29C 109.1 . .
H29B C29 H29C 107.8 . .
N31 C31 C6 129.5(6) . .
N31 C31 H31A 115.3 . .
C6 C31 H31A 115.3 . .
N31 C33 C34 107.0(5) . .
N31 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
N31 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.6 . .
N32 C34 C33 107.1(5) . .
N32 C34 C35 105.2(5) . .
C33 C34 C35 113.9(6) . .
N32 C34 H34A 110.2 . .
C33 C34 H34A 110.2 . .
C35 C34 H34A 110.2 . .
C36 C35 C34 104.1(6) . .
C36 C35 H35A 110.9 . .
C34 C35 H35A 110.9 . .
C36 C35 H35B 110.9 . .
C34 C35 H35B 110.9 . .
H35A C35 H35B 109.0 . .
C37 C36 C35 108.3(7) . .
C37 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
C37 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C36 C37 N32 103.1(8) . .
C36 C37 H37A 111.1 . .
N32 C37 H37A 111.1 . .
C36 C37 H37B 111.1 . .
N32 C37 H37B 111.1 . .
H37A C37 H37B 109.1 . .
N32 C39 C302 113.7(5) . .
N32 C39 H39A 108.8 . .
C302 C39 H39A 108.8 . .
N32 C39 H39B 108.8 . .
C302 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
O12 C101 C102 121.6(5) . .
O12 C101 C106 118.8(5) . .
C102 C101 C106 119.6(5) . .
C103 C102 C101 119.9(5) . .
C103 C102 C19 117.7(5) . .
C101 C102 C19 122.4(5) . .
C104 C103 C102 122.1(6) . .
C104 C103 H10B 118.9 . .
C102 C103 H10B 118.9 . .
C103 C104 C105 117.0(6) . .
C103 C104 C120 122.4(6) . .
C105 C104 C120 120.6(6) . .
C104 C105 C106 123.5(5) . .
C104 C105 H10A 118.2 . .
C106 C105 H10A 118.2 . .
C105 C106 C101 117.9(5) . .
C105 C106 C110 120.4(5) . .
C101 C106 C110 121.5(5) . .
C112 C110 C106 113.1(5) . .
C112 C110 C113 105.9(5) . .
C106 C110 C113 112.8(5) . .
C112 C110 C111 108.8(5) . .
C106 C110 C111 108.2(5) . .
C113 C110 C111 107.8(5) . .
C110 C111 H11K 109.5 . .
C110 C111 H11L 109.5 . .
H11K C111 H11L 109.5 . .
C110 C111 H11M 109.5 . .
H11K C111 H11M 109.5 . .
H11L C111 H11M 109.5 . .
C110 C112 H11H 109.5 . .
C110 C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C110 C112 H11J 109.5 . .
H11H C112 H11J 109.5 . .
H11I C112 H11J 109.5 . .
C110 C113 H11E 109.5 . .
C110 C113 H11F 109.5 . .
H11E C113 H11F 109.5 . .
C110 C113 H11G 109.5 . .
H11E C113 H11G 109.5 . .
H11F C113 H11G 109.5 . .
C123 C120 C121 108.2(10) . .
C123 C120 C122 109.9(10) . .
C121 C120 C122 108.0(7) . .
C123 C120 C104 112.1(6) . .
C121 C120 C104 108.9(6) . .
C122 C120 C104 109.5(6) . .
C120 C121 H12A 109.5 . .
C120 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C120 C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C120 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C120 C123 H12D 109.5 . .
C120 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C120 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
O22 C201 C202 121.9(5) . .
O22 C201 C206 120.0(5) . .
C202 C201 C206 118.1(5) . .
C203 C202 C201 120.1(6) . .
C203 C202 C29 118.9(6) . .
C201 C202 C29 121.0(5) . .
C202 C203 C204 123.8(6) . .
C202 C203 H20A 118.1 . .
C204 C203 H20A 118.1 . .
C205 C204 C203 114.7(6) . .
C205 C204 C220 123.6(6) . .
C203 C204 C220 121.7(6) . .
C206 C205 C204 125.8(6) . .
C206 C205 H20B 117.1 . .
C204 C205 H20B 117.1 . .
C205 C206 C201 117.3(6) . .
C205 C206 C210 123.1(6) . .
C201 C206 C210 119.5(5) . .
C213 C210 C211 106.5(6) . .
C213 C210 C212 108.3(6) . .
C211 C210 C212 108.9(5) . .
C213 C210 C206 112.0(5) . .
C211 C210 C206 111.3(5) . .
C212 C210 C206 109.8(5) . .
C210 C211 H21B 109.5 . .
C210 C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C210 C211 H21D 109.5 . .
H21B C211 H21D 109.5 . .
H21C C211 H21D 109.5 . .
C210 C212 H21E 109.5 . .
C210 C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C210 C212 H21G 109.5 . .
H21E C212 H21G 109.5 . .
H21F C212 H21G 109.5 . .
C210 C213 H21H 109.5 . .
C210 C213 H21I 109.5 . .
H21H C213 H21I 109.5 . .
C210 C213 H21J 109.5 . .
H21H C213 H21J 109.5 . .
H21I C213 H21J 109.5 . .
C223 C220 C222 113.0(10) . .
C223 C220 C221 106.5(8) . .
C222 C220 C221 110.0(9) . .
C223 C220 C204 109.4(6) . .
C222 C220 C204 107.6(7) . .
C221 C220 C204 110.3(7) . .
C220 C221 H22A 109.5 . .
C220 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C220 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C220 C222 H22D 109.5 . .
C220 C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C220 C222 H22F 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C220 C223 H22G 109.5 . .
C220 C223 H22H 109.5 . .
H22G C223 H22H 109.5 . .
C220 C223 H22I 109.5 . .
H22G C223 H22I 109.5 . .
H22H C223 H22I 109.5 . .
O32 C301 C302 121.4(5) . .
O32 C301 C306 119.9(5) . .
C302 C301 C306 118.6(5) . .
C303 C302 C301 120.1(5) . .
C303 C302 C39 118.5(5) . .
C301 C302 C39 121.4(5) . .
C302 C303 C304 122.9(6) . .
C302 C303 H30B 118.6 . .
C304 C303 H30B 118.6 . .
C305 C304 C303 115.9(6) . .
C305 C304 C320 122.9(5) . .
C303 C304 C320 121.0(5) . .
C304 C305 C306 125.3(6) . .
C304 C305 H30A 117.4 . .
C306 C305 H30A 117.4 . .
C305 C306 C301 117.2(6) . .
C305 C306 C310 122.6(6) . .
C301 C306 C310 120.3(6) . .
C312 C310 C306 113.6(6) . .
C312 C310 C311 109.8(7) . .
C306 C310 C311 106.7(6) . .
C312 C310 C313 108.0(7) . .
C306 C310 C313 110.4(6) . .
C311 C310 C313 108.2(7) . .
C310 C311 H31H 109.5 . .
C310 C311 H31I 109.5 . .
H31H C311 H31I 109.5 . .
C310 C311 H31J 109.5 . .
H31H C311 H31J 109.5 . .
H31I C311 H31J 109.5 . .
C310 C312 H31B 109.5 . .
C310 C312 H31C 109.5 . .
H31B C312 H31C 109.5 . .
C310 C312 H31D 109.5 . .
H31B C312 H31D 109.5 . .
H31C C312 H31D 109.5 . .
C310 C313 H31E 109.5 . .
C310 C313 H31F 109.5 . .
H31E C313 H31F 109.5 . .
C310 C313 H31G 109.5 . .
H31E C313 H31G 109.5 . .
H31F C313 H31G 109.5 . .
C321 C320 C304 112.4(5) . .
C321 C320 C322 109.8(6) . .
C304 C320 C322 110.3(5) . .
C321 C320 C323 108.9(5) . .
C304 C320 C323 107.8(6) . .
C322 C320 C323 107.5(6) . .
C320 C321 H32D 109.5 . .
C320 C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C320 C321 H32F 109.5 . .
H32D C321 H32F 109.5 . .
H32E C321 H32F 109.5 . .
C320 C322 H32A 109.5 . .
C320 C322 H32B 109.5 . .
H32A C322 H32B 109.5 . .
C320 C322 H32C 109.5 . .
H32A C322 H32C 109.5 . .
H32B C322 H32C 109.5 . .
C320 C323 H32G 109.5 . .
C320 C323 H32H 109.5 . .
H32G C323 H32H 109.5 . .
C320 C323 H32I 109.5 . .
H32G C323 H32I 109.5 . .
H32H C323 H32I 109.5 . .
N41 Ni4 O42 178.2(2) . .
N41 Ni4 N42 87.3(2) . .
O42 Ni4 N42 91.2(2) . .
N41 Ni4 S41 93.05(16) . .
O42 Ni4 S41 88.49(14) . .
N42 Ni4 S41 175.02(18) . .
N41 Ni4 Ni5 38.35(16) . .
O42 Ni4 Ni5 141.66(14) . .
N42 Ni4 Ni5 109.03(15) . .
S41 Ni4 Ni5 74.00(5) . .
N41 Ni4 Ni6 90.59(15) . .
O42 Ni4 Ni6 90.46(13) . .
N42 Ni4 Ni6 160.79(16) . .
S41 Ni4 Ni6 24.19(5) . .
Ni5 Ni4 Ni6 60.036(14) . .
N51 Ni5 O52 175.0(3) . .
N51 Ni5 N52 87.3(2) . .
O52 Ni5 N52 92.6(2) . .
N51 Ni5 S51 95.44(17) . .
O52 Ni5 S51 84.85(16) . .
N52 Ni5 S51 176.59(19) . .
N51 Ni5 Ni4 90.38(16) . .
O52 Ni5 Ni4 91.23(15) . .
N52 Ni5 Ni4 161.91(16) . .
S51 Ni5 Ni4 16.65(6) . .
N51 Ni5 Ni6 37.83(16) . .
O52 Ni5 Ni6 146.06(17) . .
N52 Ni5 Ni6 109.52(16) . .
S51 Ni5 Ni6 71.79(6) . .
Ni4 Ni5 Ni6 60.078(14) . .
N61 Ni6 O62 177.7(2) . .
N61 Ni6 N62 88.0(3) . .
O62 Ni6 N62 91.4(2) . .
N61 Ni6 S61 94.52(18) . .
O62 Ni6 S61 86.15(15) . .
N62 Ni6 S61 176.15(19) . .
N61 Ni6 Ni5 90.20(17) . .
O62 Ni6 Ni5 91.16(15) . .
N62 Ni6 Ni5 158.07(18) . .
S61 Ni6 Ni5 19.47(6) . .
N61 Ni6 Ni4 36.97(16) . .
O62 Ni6 Ni4 145.18(16) . .
N62 Ni6 Ni4 108.60(19) . .
S61 Ni6 Ni4 72.16(5) . .
Ni5 Ni6 Ni4 59.885(14) . .
C1B S41 Ni4 109.9(2) . .
C3B S51 Ni5 111.1(2) . .
C5B S61 Ni6 111.3(2) . .
C401 O42 Ni4 124.8(4) . .
C501 O52 Ni5 128.4(5) . .
C601 O62 Ni6 126.3(5) . .
C41 N41 C43 117.3(5) . .
C41 N41 Ni4 131.9(5) . .
C43 N41 Ni4 110.8(4) . .
C47 N42 C49 111.5(5) . .
C47 N42 C44 105.0(5) . .
C49 N42 C44 111.4(5) . .
C47 N42 Ni4 115.7(4) . .
C49 N42 Ni4 103.9(4) . .
C44 N42 Ni4 109.3(4) . .
C51 N51 C53 117.1(6) . .
C51 N51 Ni5 132.3(5) . .
C53 N51 Ni5 110.6(4) . .
C57 N52 C59 113.4(6) . .
C57 N52 C54 104.9(5) . .
C59 N52 C54 112.6(5) . .
C57 N52 Ni5 111.9(4) . .
C59 N52 Ni5 105.5(4) . .
C54 N52 Ni5 108.5(4) . .
C61 N61 C63 118.2(6) . .
C61 N61 Ni6 132.7(5) . .
C63 N61 Ni6 109.1(4) . .
C69 N62 C67 113.4(6) . .
C69 N62 C64 113.4(6) . .
C67 N62 C64 104.9(6) . .
C69 N62 Ni6 105.7(4) . .
C67 N62 Ni6 111.9(5) . .
C64 N62 Ni6 107.5(5) . .
C2B C1B C6B 119.0(6) . .
C2B C1B S41 123.9(5) . .
C6B C1B S41 116.9(5) . .
C1B C2B C41 122.5(6) . .
C1B C2B C3B 121.2(6) . .
C41 C2B C3B 116.3(6) . .
C4B C3B C2B 118.3(6) . .
C4B C3B S51 125.9(5) . .
C2B C3B S51 115.6(5) . .
C3B C4B C5B 121.9(6) . .
C3B C4B C51 121.3(6) . .
C5B C4B C51 116.7(6) . .
C6B C5B C4B 118.7(6) . .
C6B C5B S61 124.6(5) . .
C4B C5B S61 116.6(5) . .
C5B C6B C61 122.2(6) . .
C5B C6B C1B 120.3(6) . .
C61 C6B C1B 117.4(6) . .
N41 C41 C2B 126.3(6) . .
N41 C41 H41A 116.9 . .
C2B C41 H41A 116.9 . .
N41 C43 C44 106.6(5) . .
N41 C43 H43A 110.4 . .
C44 C43 H43A 110.4 . .
N41 C43 H43B 110.4 . .
C44 C43 H43B 110.4 . .
H43A C43 H43B 108.6 . .
C43 C44 C45 114.4(6) . .
C43 C44 N42 106.1(5) . .
C45 C44 N42 103.4(5) . .
C43 C44 H44A 110.9 . .
C45 C44 H44A 110.9 . .
N42 C44 H44A 110.9 . .
C46 C45 C44 107.0(6) . .
C46 C45 H45A 110.3 . .
C44 C45 H45A 110.3 . .
C46 C45 H45B 110.3 . .
C44 C45 H45B 110.3 . .
H45A C45 H45B 108.6 . .
C45 C46 C47 104.6(6) . .
C45 C46 H46A 110.8 . .
C47 C46 H46A 110.8 . .
C45 C46 H46B 110.8 . .
C47 C46 H46B 110.8 . .
H46A C46 H46B 108.9 . .
N42 C47 C46 101.8(6) . .
N42 C47 H47A 111.4 . .
C46 C47 H47A 111.4 . .
N42 C47 H47B 111.4 . .
C46 C47 H47B 111.4 . .
H47A C47 H47B 109.3 . .
N42 C49 C402 112.7(5) . .
N42 C49 H49A 109.1 . .
C402 C49 H49A 109.1 . .
N42 C49 H49B 109.1 . .
C402 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
N51 C51 C4B 127.1(6) . .
N51 C51 H51A 116.4 . .
C4B C51 H51A 116.4 . .
N51 C53 C54 105.8(5) . .
N51 C53 H53A 110.6 . .
C54 C53 H53A 110.6 . .
N51 C53 H53B 110.6 . .
C54 C53 H53B 110.6 . .
H53A C53 H53B 108.7 . .
C53 C54 N52 108.0(5) . .
C53 C54 C55 114.2(6) . .
N52 C54 C55 104.4(5) . .
C53 C54 H54A 110.0 . .
N52 C54 H54A 110.0 . .
C55 C54 H54A 110.0 . .
C56 C55 C54 105.9(6) . .
C56 C55 H55A 110.6 . .
C54 C55 H55A 110.6 . .
C56 C55 H55B 110.6 . .
C54 C55 H55B 110.6 . .
H55A C55 H55B 108.7 . .
C55 C56 C57 102.1(7) . .
C55 C56 H56A 111.3 . .
C57 C56 H56A 111.3 . .
C55 C56 H56B 111.3 . .
C57 C56 H56B 111.3 . .
H56A C56 H56B 109.2 . .
N52 C57 C56 103.6(6) . .
N52 C57 H57A 111.0 . .
C56 C57 H57A 111.0 . .
N52 C57 H57B 111.0 . .
C56 C57 H57B 111.0 . .
H57A C57 H57B 109.0 . .
N52 C59 C502 111.7(7) . .
N52 C59 H59A 109.3 . .
C502 C59 H59A 109.3 . .
N52 C59 H59B 109.3 . .
C502 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
N61 C61 C6B 127.5(7) . .
N61 C61 H61A 116.3 . .
C6B C61 H61A 116.3 . .
N61 C63 C64 105.3(6) . .
N61 C63 H63A 110.7 . .
C64 C63 H63A 110.7 . .
N61 C63 H63B 110.7 . .
C64 C63 H63B 110.7 . .
H63A C63 H63B 108.8 . .
N62 C64 C63 108.4(6) . .
N62 C64 C65 104.4(6) . .
C63 C64 C65 112.7(8) . .
N62 C64 H64A 110.4 . .
C63 C64 H64A 110.4 . .
C65 C64 H64A 110.4 . .
C64 C65 C66 106.1(7) . .
C64 C65 H65A 110.5 . .
C66 C65 H65A 110.5 . .
C64 C65 H65B 110.5 . .
C66 C65 H65B 110.5 . .
H65A C65 H65B 108.7 . .
C67 C66 C65 102.3(8) . .
C67 C66 H66A 111.3 . .
C65 C66 H66A 111.3 . .
C67 C66 H66B 111.3 . .
C65 C66 H66B 111.3 . .
H66A C66 H66B 109.2 . .
N62 C67 C66 102.8(7) . .
N62 C67 H67A 111.2 . .
C66 C67 H67A 111.2 . .
N62 C67 H67B 111.2 . .
C66 C67 H67B 111.2 . .
H67A C67 H67B 109.1 . .
N62 C69 C602 114.4(6) . .
N62 C69 H69A 108.7 . .
C602 C69 H69A 108.7 . .
N62 C69 H69B 108.7 . .
C602 C69 H69B 108.7 . .
H69A C69 H69B 107.6 . .
O42 C401 C402 121.9(6) . .
O42 C401 C406 119.4(6) . .
C402 C401 C406 118.7(6) . .
C403 C402 C401 119.4(6) . .
C403 C402 C49 118.3(6) . .
C401 C402 C49 122.2(5) . .
C404 C403 C402 122.5(6) . .
C404 C403 H40A 118.8 . .
C402 C403 H40A 118.8 . .
C403 C404 C405 116.6(6) . .
C403 C404 C420 122.6(6) . .
C405 C404 C420 120.8(6) . .
C406 C405 C404 124.6(6) . .
C406 C405 H40B 117.7 . .
C404 C405 H40B 117.7 . .
C405 C406 C401 118.2(6) . .
C405 C406 C410 122.4(6) . .
C401 C406 C410 119.4(6) . .
C412 C410 C413 113.0(7) . .
C412 C410 C411 106.8(7) . .
C413 C410 C411 108.8(7) . .
C412 C410 C406 112.4(6) . .
C413 C410 C406 106.7(7) . .
C411 C410 C406 109.2(7) . .
C410 C411 H41H 109.5 . .
C410 C411 H41I 109.5 . .
H41H C411 H41I 109.5 . .
C410 C411 H41J 109.5 . .
H41H C411 H41J 109.5 . .
H41I C411 H41J 109.5 . .
C410 C412 H41E 109.5 . .
C410 C412 H41F 109.5 . .
H41E C412 H41F 109.5 . .
C410 C412 H41G 109.5 . .
H41E C412 H41G 109.5 . .
H41F C412 H41G 109.5 . .
C410 C413 H41B 109.5 . .
C410 C413 H41C 109.5 . .
H41B C413 H41C 109.5 . .
C410 C413 H41D 109.5 . .
H41B C413 H41D 109.5 . .
H41C C413 H41D 109.5 . .
C422 C420 C421 109.8(11) . .
C422 C420 C423 109.7(9) . .
C421 C420 C423 106.4(10) . .
C422 C420 C404 109.7(8) . .
C421 C420 C404 111.8(7) . .
C423 C420 C404 109.5(6) . .
C420 C421 H42G 109.5 . .
C420 C421 H42H 109.5 . .
H42G C421 H42H 109.5 . .
C420 C421 H42I 109.5 . .
H42G C421 H42I 109.5 . .
H42H C421 H42I 109.5 . .
C420 C422 H42A 109.5 . .
C420 C422 H42B 109.5 . .
H42A C422 H42B 109.5 . .
C420 C422 H42C 109.5 . .
H42A C422 H42C 109.5 . .
H42B C422 H42C 109.5 . .
C420 C423 H42D 109.5 . .
C420 C423 H42E 109.5 . .
H42D C423 H42E 109.5 . .
C420 C423 H42F 109.5 . .
H42D C423 H42F 109.5 . .
H42E C423 H42F 109.5 . .
O52 C501 C502 122.7(8) . .
O52 C501 C506 118.7(7) . .
C502 C501 C506 117.9(8) . .
C501 C502 C503 118.6(10) . .
C501 C502 C59 118.7(9) . .
C503 C502 C59 121.5(9) . .
C504 C503 C502 126.5(10) . .
C504 C503 H50A 116.8 . .
C502 C503 H50A 116.8 . .
C503 C504 C505 113.7(11) . .
C503 C504 C520 124.3(11) . .
C505 C504 C520 122.0(12) . .
C504 C505 C506 122.9(12) . .
C504 C505 H50B 118.5 . .
C506 C505 H50B 118.5 . .
C501 C506 C505 119.7(9) . .
C501 C506 C510 119.9(8) . .
C505 C506 C510 119.4(9) . .
C512 C510 C506 115.5(9) . .
C512 C510 C513 108.6(9) . .
C506 C510 C513 106.7(9) . .
C512 C510 C511 109.3(10) . .
C506 C510 C511 109.6(8) . .
C513 C510 C511 106.6(11) . .
C510 C511 H51H 109.5 . .
C510 C511 H51I 109.5 . .
H51H C511 H51I 109.5 . .
C510 C511 H51J 109.5 . .
H51H C511 H51J 109.5 . .
H51I C511 H51J 109.5 . .
C510 C512 H51E 109.5 . .
C510 C512 H51F 109.5 . .
H51E C512 H51F 109.5 . .
C510 C512 H51G 109.5 . .
H51E C512 H51G 109.5 . .
H51F C512 H51G 109.5 . .
C510 C513 H51B 109.5 . .
C510 C513 H51C 109.5 . .
H51B C513 H51C 109.5 . .
C510 C513 H51D 109.5 . .
H51B C513 H51D 109.5 . .
H51C C513 H51D 109.5 . .
C522 C520 C523 97.5(18) . .
C522 C520 C504 113.8(14) . .
C523 C520 C504 102.2(12) . .
C522 C520 C521 111.7(14) . .
C523 C520 C521 127.5(19) . .
C504 C520 C521 104.0(9) . .
C520 C521 H52A 109.5 . .
C520 C521 H52B 109.5 . .
H52A C521 H52B 109.5 . .
C520 C521 H52C 109.5 . .
H52A C521 H52C 109.5 . .
H52B C521 H52C 109.5 . .
C520 C522 H52D 109.5 . .
C520 C522 H52E 109.5 . .
H52D C522 H52E 109.5 . .
C520 C522 H52F 109.5 . .
H52D C522 H52F 109.5 . .
H52E C522 H52F 109.5 . .
C520 C523 H52G 109.5 . .
C520 C523 H52H 109.5 . .
H52G C523 H52H 109.5 . .
C520 C523 H52I 109.5 . .
H52G C523 H52I 109.5 . .
H52H C523 H52I 109.5 . .
O62 C601 C606 119.6(6) . .
O62 C601 C602 122.0(6) . .
C606 C601 C602 118.4(6) . .
C603 C602 C601 118.4(7) . .
C603 C602 C69 119.6(7) . .
C601 C602 C69 121.9(6) . .
C604 C603 C602 124.1(8) . .
C604 C603 H60A 117.9 . .
C602 C603 H60A 117.9 . .
C603 C604 C605 117.2(7) . .
C603 C604 C620 120.1(8) . .
C605 C604 C620 122.8(8) . .
C604 C605 C606 122.5(8) . .
C604 C605 H60B 118.7 . .
C606 C605 H60B 118.7 . .
C601 C606 C605 119.1(7) . .
C601 C606 C610 121.5(6) . .
C605 C606 C610 119.5(7) . .
C612 C610 C611 107.5(7) . .
C612 C610 C606 111.7(7) . .
C611 C610 C606 113.2(7) . .
C612 C610 C613 109.1(7) . .
C611 C610 C613 107.1(8) . .
C606 C610 C613 108.1(7) . .
C610 C611 H61H 109.5 . .
C610 C611 H61I 109.5 . .
H61H C611 H61I 109.5 . .
C610 C611 H61J 109.5 . .
H61H C611 H61J 109.5 . .
H61I C611 H61J 109.5 . .
C610 C612 H61B 109.5 . .
C610 C612 H61C 109.5 . .
H61B C612 H61C 109.5 . .
C610 C612 H61D 109.5 . .
H61B C612 H61D 109.5 . .
H61C C612 H61D 109.5 . .
C610 C613 H61E 109.5 . .
C610 C613 H61F 109.5 . .
H61E C613 H61F 109.5 . .
C610 C613 H61G 109.5 . .
H61E C613 H61G 109.5 . .
H61F C613 H61G 109.5 . .
C621 C620 C623 107.1(9) . .
C621 C620 C604 111.1(9) . .
C623 C620 C604 112.9(9) . .
C621 C620 C622 109.3(12) . .
C623 C620 C622 108.6(12) . .
C604 C620 C622 107.8(7) . .
C620 C621 H62D 109.5 . .
C620 C621 H62E 109.5 . .
H62D C621 H62E 109.5 . .
C620 C621 H62F 109.5 . .
H62D C621 H62F 109.5 . .
H62E C621 H62F 109.5 . .
C620 C622 H62G 109.5 . .
C620 C622 H62H 109.5 . .
H62G C622 H62H 109.5 . .
C620 C622 H62I 109.5 . .
H62G C622 H62I 109.5 . .
H62H C622 H62I 109.5 . .
C620 C623 H62A 109.5 . .
C620 C623 H62B 109.5 . .
H62A C623 H62B 109.5 . .
C620 C623 H62C 109.5 . .
H62A C623 H62C 109.5 . .
H62B C623 H62C 109.5 . .
N71 Ni7 O72 178.6(2) . .
N71 Ni7 N72 87.8(2) . .
O72 Ni7 N72 91.7(2) . .
N71 Ni7 S71 94.88(16) . .
O72 Ni7 S71 85.56(15) . .
N72 Ni7 S71 176.79(16) . .
N71 Ni7 Ni7 91.58(14) . 2_665
O72 Ni7 Ni7 89.31(14) . 2_665
N72 Ni7 Ni7 160.09(15) . 2_665
S71 Ni7 Ni7 21.84(7) . 2_665
C1C S71 Ni7 111.3(2) 2_665 .
C701 O72 Ni7 124.7(4) . .
C71 N71 C73 117.7(5) . .
C71 N71 Ni7 132.1(4) . .
C73 N71 Ni7 110.1(4) . .
C79 N72 C77 112.8(5) . .
C79 N72 C74 111.8(5) . .
C77 N72 C74 105.1(4) . .
C79 N72 Ni7 105.2(3) . .
C77 N72 Ni7 113.7(4) . .
C74 N72 Ni7 108.3(4) . .
C2C C1C C2C 119.7(6) . 3_565
C2C C1C S71 116.8(5) . 3_565
C2C C1C S71 123.4(4) 3_565 3_565
C1C C2C C1C 120.1(6) . 2_665
C1C C2C C71 117.4(5) . .
C1C C2C C71 122.5(5) 2_665 .
N71 C71 C2C 126.8(6) . .
N71 C71 H71D 116.6 . .
C2C C71 H71D 116.6 . .
N71 C73 C74 106.2(5) . .
N71 C73 H73A 110.5 . .
C74 C73 H73A 110.5 . .
N71 C73 H73B 110.5 . .
C74 C73 H73B 110.5 . .
H73A C73 H73B 108.7 . .
N72 C74 C73 108.3(5) . .
N72 C74 C75 106.1(5) . .
C73 C74 C75 113.8(6) . .
N72 C74 H74A 109.5 . .
C73 C74 H74A 109.5 . .
C75 C74 H74A 109.5 . .
C74 C75 C76 103.4(5) . .
C74 C75 H75A 111.1 . .
C76 C75 H75A 111.1 . .
C74 C75 H75B 111.1 . .
C76 C75 H75B 111.1 . .
H75A C75 H75B 109.0 . .
C77 C76 C75 103.0(6) . .
C77 C76 H76A 111.2 . .
C75 C76 H76A 111.2 . .
C77 C76 H76B 111.2 . .
C75 C76 H76B 111.2 . .
H76A C76 H76B 109.1 . .
N72 C77 C76 104.4(5) . .
N72 C77 H77A 110.9 . .
C76 C77 H77A 110.9 . .
N72 C77 H77B 110.9 . .
C76 C77 H77B 110.9 . .
H77A C77 H77B 108.9 . .
N72 C79 C702 114.2(5) . .
N72 C79 H79A 108.7 . .
C702 C79 H79A 108.7 . .
N72 C79 H79B 108.7 . .
C702 C79 H79B 108.7 . .
H79A C79 H79B 107.6 . .
O72 C701 C702 122.1(5) . .
O72 C701 C706 119.0(5) . .
C702 C701 C706 118.9(5) . .
C703 C702 C701 119.6(5) . .
C703 C702 C79 118.0(5) . .
C701 C702 C79 122.3(5) . .
C704 C703 C702 122.7(6) . .
C704 C703 H70A 118.7 . .
C702 C703 H70A 118.7 . .
C703 C704 C705 117.2(6) . .
C703 C704 C720 122.7(6) . .
C705 C704 C720 120.1(6) . .
C704 C705 C706 123.6(6) . .
C704 C705 H70B 118.2 . .
C706 C705 H70B 118.2 . .
C705 C706 C701 117.8(5) . .
C705 C706 C710 121.1(5) . .
C701 C706 C710 121.0(5) . .
C711 C710 C713 109.5(6) . .
C711 C710 C706 113.0(6) . .
C713 C710 C706 110.7(5) . .
C711 C710 C712 105.8(5) . .
C713 C710 C712 107.9(6) . .
C706 C710 C712 109.7(5) . .
C710 C711 H71E 109.5 . .
C710 C711 H71F 109.5 . .
H71E C711 H71F 109.5 . .
C710 C711 H71G 109.5 . .
H71E C711 H71G 109.5 . .
H71F C711 H71G 109.5 . .
C710 C712 H71A 109.5 . .
C710 C712 H71B 109.5 . .
H71A C712 H71B 109.5 . .
C710 C712 H71C 109.5 . .
H71A C712 H71C 109.5 . .
H71B C712 H71C 109.5 . .
C710 C713 H71H 109.5 . .
C710 C713 H71I 109.5 . .
H71H C713 H71I 109.5 . .
C710 C713 H71J 109.5 . .
H71H C713 H71J 109.5 . .
H71I C713 H71J 109.5 . .
C721 C720 C704 112.6(6) . .
C721 C720 C723 108.4(8) . .
C704 C720 C723 110.6(6) . .
C721 C720 C722 107.7(8) . .
C704 C720 C722 109.7(6) . .
C723 C720 C722 107.5(6) . .
C720 C721 H72G 109.5 . .
C720 C721 H72H 109.5 . .
H72G C721 H72H 109.5 . .
C720 C721 H72I 109.5 . .
H72G C721 H72I 109.5 . .
H72H C721 H72I 109.5 . .
C720 C722 H72D 109.5 . .
C720 C722 H72E 109.5 . .
H72D C722 H72E 109.5 . .
C720 C722 H72F 109.5 . .
H72D C722 H72F 109.5 . .
H72E C722 H72F 109.5 . .
C720 C723 H72A 109.5 . .
C720 C723 H72B 109.5 . .
H72A C723 H72B 109.5 . .
C720 C723 H72C 109.5 . .
H72A C723 H72C 109.5 . .
H72B C723 H72C 109.5 . .
N81 Ni8 O82 179.2(3) . .
N81 Ni8 N82 89.6(3) . .
O82 Ni8 N82 90.5(3) . .
N81 Ni8 S81 94.0(3) . .
O82 Ni8 S81 85.91(19) . .
N82 Ni8 S81 175.0(2) . .
N81 Ni8 Ni8 39.4(2) . 2_765
O82 Ni8 Ni8 141.21(17) . 2_765
N82 Ni8 Ni8 111.5(2) . 2_765
S81 Ni8 Ni8 73.39(7) . 2_765
C1D S81 Ni8 110.6(3) . .
C801 O82 Ni8 124.5(5) . .
C81 N81 C83 118.8(8) . .
C81 N81 Ni8 132.0(7) . .
C83 N81 Ni8 109.2(6) . .
C89 N82 C87 112.3(8) . .
C89 N82 C84 113.3(6) . .
C87 N82 C84 105.3(7) . .
C89 N82 Ni8 104.3(5) . .
C87 N82 Ni8 115.0(6) . .
C84 N82 Ni8 106.8(5) . .
C2D C1D C2D 119.4(9) . 3_675
C2D C1D S81 124.0(7) . .
C2D C1D S81 116.5(7) 3_675 .
C1D C2D C1D 120.4(9) . 2_765
C1D C2D C81 122.9(9) . .
C1D C2D C81 116.7(8) 2_765 .
N81 C81 C2D 126.4(9) . .
N81 C81 H81A 116.8 . .
C2D C81 H81A 116.8 . .
N81 C83 C84 106.4(7) . .
N81 C83 H83A 110.5 . .
C84 C83 H83A 110.5 . .
N81 C83 H83B 110.5 . .
C84 C83 H83B 110.5 . .
H83A C83 H83B 108.6 . .
C85 C84 N82 106.0(7) . .
C85 C84 C83 111.9(8) . .
N82 C84 C83 107.5(7) . .
C85 C84 H84A 110.4 . .
N82 C84 H84A 110.4 . .
C83 C84 H84A 110.4 . .
C86 C85 C84 106.5(8) . .
C86 C85 H85A 110.4 . .
C84 C85 H85A 110.4 . .
C86 C85 H85B 110.4 . .
C84 C85 H85B 110.4 . .
H85A C85 H85B 108.6 . .
C85 C86 C87 105.9(8) . .
C85 C86 H86A 110.5 . .
C87 C86 H86A 110.5 . .
C85 C86 H86B 110.5 . .
C87 C86 H86B 110.5 . .
H86A C86 H86B 108.7 . .
N82 C87 C86 100.3(8) . .
N82 C87 H87A 111.7 . .
C86 C87 H87A 111.7 . .
N82 C87 H87B 111.7 . .
C86 C87 H87B 111.7 . .
H87A C87 H87B 109.5 . .
N82 C89 C802 114.8(6) . .
N82 C89 H89A 108.6 . .
C802 C89 H89A 108.6 . .
N82 C89 H89B 108.6 . .
C802 C89 H89B 108.6 . .
H89A C89 H89B 107.6 . .
O82 C801 C802 124.6(7) . .
O82 C801 C806 117.0(7) . .
C802 C801 C806 118.3(7) . .
C803 C802 C801 122.0(7) . .
C803 C802 C89 117.7(7) . .
C801 C802 C89 120.3(7) . .
C804 C803 C802 121.5(8) . .
C804 C803 H80A 119.3 . .
C802 C803 H80A 119.3 . .
C803 C804 C805 116.3(8) . .
C803 C804 C810 123.3(8) . .
C805 C804 C810 120.3(8) . .
C806 C805 C804 125.9(8) . .
C806 C805 H80B 117.1 . .
C804 C805 H80B 117.1 . .
C805 C806 C801 116.0(7) . .
C805 C806 C820 125.1(7) . .
C801 C806 C820 118.9(8) . .
C813 C810 C804 110.0(8) . .
C813 C810 C814 108.6(11) . .
C804 C810 C814 112.9(9) . .
C813 C810 C811 113.2(12) . .
C804 C810 C811 110.3(9) . .
C814 C810 C811 101.7(11) . .
C810 C811 H81B 109.5 . .
C810 C811 H81C 109.5 . .
H81B C811 H81C 109.5 . .
C810 C811 H81D 109.5 . .
H81B C811 H81D 109.5 . .
H81C C811 H81D 109.5 . .
C810 C813 H81E 109.5 . .
C810 C813 H81F 109.5 . .
H81E C813 H81F 109.5 . .
C810 C813 H81G 109.5 . .
H81E C813 H81G 109.5 . .
H81F C813 H81G 109.5 . .
C810 C814 H81H 109.5 . .
C810 C814 H81I 109.5 . .
H81H C814 H81I 109.5 . .
C810 C814 H81J 109.5 . .
H81H C814 H81J 109.5 . .
H81I C814 H81J 109.5 . .
C806 C820 C821 111.5(7) . .
C806 C820 C823 111.3(7) . .
C821 C820 C823 105.6(7) . .
C806 C820 C822 112.0(6) . .
C821 C820 C822 106.7(7) . .
C823 C820 C822 109.5(7) . .
C820 C821 H82A 109.5 . .
C820 C821 H82B 109.5 . .
H82A C821 H82B 109.5 . .
C820 C821 H82C 109.5 . .
H82A C821 H82C 109.5 . .
H82B C821 H82C 109.5 . .
C820 C822 H82D 109.5 . .
C820 C822 H82E 109.5 . .
H82D C822 H82E 109.5 . .
C820 C822 H82F 109.5 . .
H82D C822 H82F 109.5 . .
H82E C822 H82F 109.5 . .
C820 C823 H82G 109.5 . .
C820 C823 H82H 109.5 . .
H82G C823 H82H 109.5 . .
C820 C823 H82I 109.5 . .
H82G C823 H82I 109.5 . .
H82H C823 H82I 109.5 . .
Cl2 C1L Cl1 112.2(7) . .
Cl4 C2L Cl3 118.1(10) . .
Cl2B C1LB Cl1B 108.1(10) . .
Cl4B C2LB Cl3B 98.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N11 1.814(5) .
Ni1 O12 1.827(4) .
Ni1 N12 1.933(5) .
Ni1 S11 2.1457(18) .
Ni1 Ni2 7.4978(13) .
Ni1 Ni3 7.5028(14) .
Ni2 N21 1.825(6) .
Ni2 O22 1.838(4) .
Ni2 N22 1.928(5) .
Ni2 S21 2.119(2) .
Ni2 Ni3 7.6816(14) .
Ni3 N31 1.828(6) .
Ni3 O32 1.854(5) .
Ni3 N32 1.957(5) .
Ni3 S31 2.149(2) .
S11 C1 1.732(6) .
S21 C3 1.720(6) .
S31 C5 1.747(7) .
O12 C101 1.337(7) .
O22 C201 1.319(7) .
O32 C301 1.342(7) .
N11 C11 1.304(8) .
N11 C13 1.467(8) .
N12 C19 1.477(7) .
N12 C17 1.480(7) .
N12 C14 1.500(7) .
N21 C21 1.284(9) .
N21 C23 1.475(8) .
N22 C29 1.487(8) .
N22 C27 1.488(9) .
N22 C24 1.510(9) .
N31 C31 1.300(9) .
N31 C33 1.464(8) .
N32 C39 1.468(8) .
N32 C37 1.482(9) .
N32 C34 1.491(8) .
C1 C6 1.412(9) .
C1 C2 1.416(9) .
C2 C11 1.422(9) .
C2 C3 1.434(9) .
C3 C4 1.410(9) .
C4 C5 1.419(9) .
C4 C21 1.420(9) .
C5 C6 1.420(9) .
C6 C31 1.429(8) .
C11 H11D 0.9500 .
C13 C14 1.509(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.540(9) .
C14 H14D 1.0000 .
C15 C16 1.502(10) .
C15 H15D 0.9900 .
C15 H15E 0.9900 .
C16 C17 1.493(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C102 1.508(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 H21A 0.9500 .
C23 C24 1.489(10) .
C23 H23B 0.9900 .
C23 H23C 0.9900 .
C24 C25 1.508(12) .
C24 H24A 1.0000 .
C25 C26 1.546(13) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.491(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C29 C202 1.509(9) .
C29 H29B 0.9900 .
C29 H29C 0.9900 .
C31 H31A 0.9500 .
C33 C34 1.494(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.538(10) .
C34 H34A 1.0000 .
C35 C36 1.510(14) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.478(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C39 C302 1.492(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C101 C102 1.401(8) .
C101 C106 1.403(8) .
C102 C103 1.398(8) .
C103 C104 1.377(8) .
C103 H10B 0.9500 .
C104 C105 1.390(9) .
C104 C120 1.537(9) .
C105 C106 1.402(9) .
C105 H10A 0.9500 .
C106 C110 1.526(8) .
C110 C112 1.524(9) .
C110 C113 1.534(9) .
C110 C111 1.542(8) .
C111 H11K 0.9800 .
C111 H11L 0.9800 .
C111 H11M 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C112 H11J 0.9800 .
C113 H11E 0.9800 .
C113 H11F 0.9800 .
C113 H11G 0.9800 .
C120 C123 1.497(13) .
C120 C121 1.499(11) .
C120 C122 1.515(12) .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C201 C202 1.407(9) .
C201 C206 1.431(9) .
C202 C203 1.370(9) .
C203 C204 1.385(10) .
C203 H20A 0.9500 .
C204 C205 1.382(10) .
C204 C220 1.529(8) .
C205 C206 1.375(9) .
C205 H20B 0.9500 .
C206 C210 1.542(9) .
C210 C213 1.507(9) .
C210 C211 1.520(10) .
C210 C212 1.528(8) .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C211 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C212 H21G 0.9800 .
C213 H21H 0.9800 .
C213 H21I 0.9800 .
C213 H21J 0.9800 .
C220 C223 1.496(13) .
C220 C222 1.501(14) .
C220 C221 1.527(13) .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C222 H22D 0.9800 .
C222 H22E 0.9800 .
C222 H22F 0.9800 .
C223 H22G 0.9800 .
C223 H22H 0.9800 .
C223 H22I 0.9800 .
C301 C302 1.415(8) .
C301 C306 1.422(9) .
C302 C303 1.363(9) .
C303 C304 1.392(9) .
C303 H30B 0.9500 .
C304 C305 1.371(9) .
C304 C320 1.523(9) .
C305 C306 1.383(9) .
C305 H30A 0.9500 .
C306 C310 1.534(9) .
C310 C312 1.513(11) .
C310 C311 1.535(12) .
C310 C313 1.545(11) .
C311 H31H 0.9800 .
C311 H31I 0.9800 .
C311 H31J 0.9800 .
C312 H31B 0.9800 .
C312 H31C 0.9800 .
C312 H31D 0.9800 .
C313 H31E 0.9800 .
C313 H31F 0.9800 .
C313 H31G 0.9800 .
C320 C321 1.507(10) .
C320 C322 1.527(9) .
C320 C323 1.541(10) .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C321 H32F 0.9800 .
C322 H32A 0.9800 .
C322 H32B 0.9800 .
C322 H32C 0.9800 .
C323 H32G 0.9800 .
C323 H32H 0.9800 .
C323 H32I 0.9800 .
Ni4 N41 1.817(5) .
Ni4 O42 1.846(5) .
Ni4 N42 1.936(5) .
Ni4 S41 2.1465(18) .
Ni4 Ni5 7.5017(14) .
Ni4 Ni6 7.5163(14) .
Ni5 N51 1.814(6) .
Ni5 O52 1.837(5) .
Ni5 N52 1.942(5) .
Ni5 S51 2.133(2) .
Ni5 Ni6 7.5131(16) .
Ni6 N61 1.842(5) .
Ni6 O62 1.851(5) .
Ni6 N62 1.945(6) .
Ni6 S61 2.1356(19) .
S41 C1B 1.723(7) .
S51 C3B 1.711(7) .
S61 C5B 1.710(7) .
O42 C401 1.333(8) .
O52 C501 1.314(9) .
O62 C601 1.318(8) .
N41 C41 1.299(8) .
N41 C43 1.463(8) .
N42 C47 1.476(8) .
N42 C49 1.483(8) .
N42 C44 1.516(8) .
N51 C51 1.301(9) .
N51 C53 1.471(8) .
N52 C57 1.463(9) .
N52 C59 1.467(9) .
N52 C54 1.497(9) .
N61 C61 1.280(8) .
N61 C63 1.475(8) .
N62 C69 1.463(11) .
N62 C67 1.484(9) .
N62 C64 1.485(10) .
C1B C2B 1.381(9) .
C1B C6B 1.455(9) .
C2B C41 1.439(9) .
C2B C3B 1.467(9) .
C3B C4B 1.373(9) .
C4B C5B 1.440(9) .
C4B C51 1.456(9) .
C5B C6B 1.412(9) .
C6B C61 1.425(9) .
C41 H41A 0.9500 .
C43 C44 1.511(9) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.515(10) .
C44 H44A 1.0000 .
C45 C46 1.502(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.503(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C49 C402 1.501(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C51 H51A 0.9500 .
C53 C54 1.493(10) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.549(10) .
C54 H54A 1.0000 .
C55 C56 1.501(12) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.505(12) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C59 C502 1.523(14) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C61 H61A 0.9500 .
C63 C64 1.504(10) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.529(12) .
C64 H64A 1.0000 .
C65 C66 1.537(12) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.493(14) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C69 C602 1.484(12) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C401 C402 1.417(9) .
C401 C406 1.434(9) .
C402 C403 1.395(9) .
C403 C404 1.380(9) .
C403 H40A 0.9500 .
C404 C405 1.398(10) .
C404 C420 1.544(10) .
C405 C406 1.361(10) .
C405 H40B 0.9500 .
C406 C410 1.553(10) .
C410 C412 1.497(12) .
C410 C413 1.513(13) .
C410 C411 1.550(12) .
C411 H41H 0.9800 .
C411 H41I 0.9800 .
C411 H41J 0.9800 .
C412 H41E 0.9800 .
C412 H41F 0.9800 .
C412 H41G 0.9800 .
C413 H41B 0.9800 .
C413 H41C 0.9800 .
C413 H41D 0.9800 .
C420 C422 1.490(14) .
C420 C421 1.532(15) .
C420 C423 1.537(13) .
C421 H42G 0.9800 .
C421 H42H 0.9800 .
C421 H42I 0.9800 .
C422 H42A 0.9800 .
C422 H42B 0.9800 .
C422 H42C 0.9800 .
C423 H42D 0.9800 .
C423 H42E 0.9800 .
C423 H42F 0.9800 .
C501 C502 1.415(12) .
C501 C506 1.431(13) .
C502 C503 1.455(18) .
C503 C504 1.406(18) .
C503 H50A 0.9500 .
C504 C505 1.410(16) .
C504 C520 1.524(16) .
C505 C506 1.493(17) .
C505 H50B 0.9500 .
C506 C510 1.513(12) .
C510 C512 1.491(15) .
C510 C513 1.531(15) .
C510 C511 1.538(14) .
C511 H51H 0.9800 .
C511 H51I 0.9800 .
C511 H51J 0.9800 .
C512 H51E 0.9800 .
C512 H51F 0.9800 .
C512 H51G 0.9800 .
C513 H51B 0.9800 .
C513 H51C 0.9800 .
C513 H51D 0.9800 .
C520 C522 1.44(2) .
C520 C523 1.46(2) .
C520 C521 1.634(19) .
C521 H52A 0.9800 .
C521 H52B 0.9800 .
C521 H52C 0.9800 .
C522 H52D 0.9800 .
C522 H52E 0.9800 .
C522 H52F 0.9800 .
C523 H52G 0.9800 .
C523 H52H 0.9800 .
C523 H52I 0.9800 .
C601 C606 1.381(10) .
C601 C602 1.423(10) .
C602 C603 1.395(11) .
C603 C604 1.338(13) .
C603 H60A 0.9500 .
C604 C605 1.374(12) .
C604 C620 1.544(12) .
C605 C606 1.416(11) .
C605 H60B 0.9500 .
C606 C610 1.541(11) .
C610 C612 1.507(10) .
C610 C611 1.530(11) .
C610 C613 1.556(13) .
C611 H61H 0.9800 .
C611 H61I 0.9800 .
C611 H61J 0.9800 .
C612 H61B 0.9800 .
C612 H61C 0.9800 .
C612 H61D 0.9800 .
C613 H61E 0.9800 .
C613 H61F 0.9800 .
C613 H61G 0.9800 .
C620 C621 1.485(15) .
C620 C623 1.530(16) .
C620 C622 1.558(17) .
C621 H62D 0.9800 .
C621 H62E 0.9800 .
C621 H62F 0.9800 .
C622 H62G 0.9800 .
C622 H62H 0.9800 .
C622 H62I 0.9800 .
C623 H62A 0.9800 .
C623 H62B 0.9800 .
C623 H62C 0.9800 .
Ni7 N71 1.818(5) .
Ni7 O72 1.831(4) .
Ni7 N72 1.929(5) .
Ni7 S71 2.127(2) .
Ni7 Ni7 7.4244(17) 2_665
S71 C1C 1.726(6) 2_665
O72 C701 1.334(8) .
N71 C71 1.288(8) .
N71 C73 1.469(7) .
N72 C79 1.476(8) .
N72 C77 1.482(7) .
N72 C74 1.484(7) .
C1C C2C 1.400(9) .
C1C C2C 1.413(9) 3_565
C1C S71 1.726(6) 3_565
C2C C1C 1.413(9) 2_665
C2C C71 1.458(8) .
C71 H71D 0.9500 .
C73 C74 1.486(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.563(9) .
C74 H74A 1.0000 .
C75 C76 1.584(10) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.486(10) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C79 C702 1.486(8) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C701 C702 1.416(8) .
C701 C706 1.417(8) .
C702 C703 1.395(9) .
C703 C704 1.368(9) .
C703 H70A 0.9500 .
C704 C705 1.388(9) .
C704 C720 1.513(9) .
C705 C706 1.402(9) .
C705 H70B 0.9500 .
C706 C710 1.531(8) .
C710 C711 1.503(9) .
C710 C713 1.518(10) .
C710 C712 1.543(9) .
C711 H71E 0.9800 .
C711 H71F 0.9800 .
C711 H71G 0.9800 .
C712 H71A 0.9800 .
C712 H71B 0.9800 .
C712 H71C 0.9800 .
C713 H71H 0.9800 .
C713 H71I 0.9800 .
C713 H71J 0.9800 .
C720 C721 1.505(11) .
C720 C723 1.517(10) .
C720 C722 1.532(10) .
C721 H72G 0.9800 .
C721 H72H 0.9800 .
C721 H72I 0.9800 .
C722 H72D 0.9800 .
C722 H72E 0.9800 .
C722 H72F 0.9800 .
C723 H72A 0.9800 .
C723 H72B 0.9800 .
C723 H72C 0.9800 .
Ni8 N81 1.829(8) .
Ni8 O82 1.866(6) .
Ni8 N82 1.963(8) .
Ni8 S81 2.130(3) .
Ni8 Ni8 7.428(3) 2_765
S81 C1D 1.729(9) .
O82 C801 1.306(9) .
N81 C81 1.285(12) .
N81 C83 1.487(12) .
N82 C89 1.458(10) .
N82 C87 1.493(11) .
N82 C84 1.528(11) .
C1D C2D 1.368(13) .
C1D C2D 1.427(12) 3_675
C2D C1D 1.427(12) 2_765
C2D C81 1.445(13) .
C81 H81A 0.9500 .
C83 C84 1.536(13) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.513(13) .
C84 H84A 1.0000 .
C85 C86 1.493(15) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.585(17) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C89 C802 1.498(11) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C801 C802 1.395(11) .
C801 C806 1.447(11) .
C802 C803 1.391(11) .
C803 C804 1.366(11) .
C803 H80A 0.9500 .
C804 C805 1.400(12) .
C804 C810 1.509(12) .
C805 C806 1.384(12) .
C805 H80B 0.9500 .
C806 C820 1.525(11) .
C810 C813 1.431(17) .
C810 C814 1.514(14) .
C810 C811 1.550(16) .
C811 H81B 0.9800 .
C811 H81C 0.9800 .
C811 H81D 0.9800 .
C813 H81E 0.9800 .
C813 H81F 0.9800 .
C813 H81G 0.9800 .
C814 H81H 0.9800 .
C814 H81I 0.9800 .
C814 H81J 0.9800 .
C820 C821 1.535(11) .
C820 C823 1.538(11) .
C820 C822 1.549(11) .
C821 H82A 0.9800 .
C821 H82B 0.9800 .
C821 H82C 0.9800 .
C822 H82D 0.9800 .
C822 H82E 0.9800 .
C822 H82F 0.9800 .
C823 H82G 0.9800 .
C823 H82H 0.9800 .
C823 H82I 0.9800 .
C1L Cl2 1.660(8) .
C1L Cl1 1.694(8) .
C2L Cl4 1.655(9) .
C2L Cl3 1.664(9) .
C1LB Cl2B 1.653(9) .
C1LB Cl1B 1.659(9) .
C2LB Cl4B 1.663(8) .
C2LB Cl3B 1.664(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.039 560 32 ' '
2 0.000 0.483 0.092 6 0 ' '
3 0.000 0.000 0.149 60 2 ' '
4 0.231 0.461 0.218 1445 80 ' '
5 0.000 0.000 0.314 177 11 ' '
6 0.000 0.000 0.441 7 0 ' '
7 -0.003 -0.002 0.552 1452 80 ' '
8 0.000 0.000 0.784 236 14 ' '
9 -0.175 0.411 0.885 1449 80 ' '
10 0.000 0.000 0.874 207 12 ' '
11 0.018 0.541 0.024 16 1 ' '
12 0.045 0.596 0.126 13 1 ' '
13 0.058 0.523 0.110 12 1 ' '
14 0.071 0.782 0.460 13 1 ' '
15 0.094 0.358 0.402 11 1 ' '
16 0.333 0.667 0.706 563 32 ' '
17 0.125 0.810 0.358 17 1 ' '
18 0.137 0.280 0.442 14 1 ' '
19 0.333 0.667 0.450 236 14 ' '
20 0.146 0.866 0.442 14 1 ' '
21 0.154 0.381 0.660 15 1 ' '
22 0.151 0.339 0.424 6 0 ' '
23 0.189 0.315 0.358 17 1 ' '
24 0.188 0.849 0.424 5 0 ' '
25 0.333 0.667 0.541 209 12 ' '
26 0.220 0.289 0.460 13 1 ' '
27 0.227 0.846 0.660 15 1 ' '
28 0.333 0.667 0.981 176 11 ' '
29 0.264 0.906 0.402 11 1 ' '
30 0.285 0.106 0.993 15 1 ' '
31 0.333 0.667 0.815 59 2 ' '
32 0.309 0.069 0.736 12 1 ' '
33 0.333 0.667 0.107 6 0 ' '
34 0.333 0.150 0.759 7 0 ' '
35 0.352 0.208 0.691 16 1 ' '
36 0.378 0.262 0.793 13 1 ' '
37 0.391 0.190 0.776 12 1 ' '
38 0.404 0.449 0.126 13 1 ' '
39 0.427 0.024 0.069 11 1 ' '
40 0.667 0.333 0.372 558 31 ' '
41 0.459 0.477 0.024 17 1 ' '
42 0.470 0.947 0.109 14 1 ' '
43 0.667 0.333 0.117 236 14 ' '
44 0.479 0.532 0.108 14 1 ' '
45 0.487 0.048 0.327 15 1 ' '
46 0.484 0.006 0.091 5 0 ' '
47 0.523 0.981 0.024 17 1 ' '
48 0.521 0.515 0.091 5 0 ' '
49 0.667 0.333 0.207 209 12 ' '
50 0.554 0.955 0.127 13 1 ' '
51 0.561 0.512 0.327 14 1 ' '
52 0.667 0.333 0.647 175 11 ' '
53 0.597 0.573 0.069 11 1 ' '
54 0.618 0.773 0.660 15 1 ' '
55 0.667 0.333 0.482 59 2 ' '
56 0.642 0.736 0.402 11 1 ' '
57 0.667 0.817 0.426 7 0 ' '
58 0.667 0.333 0.774 7 0 ' '
59 0.685 0.875 0.358 17 1 ' '
60 0.711 0.929 0.460 13 1 ' '
61 0.724 0.857 0.443 13 1 ' '
62 0.737 0.116 0.793 13 1 ' '
63 0.760 0.691 0.736 11 1 ' '
64 0.792 0.144 0.691 16 1 ' '
65 0.803 0.614 0.776 14 1 ' '
66 0.813 0.199 0.775 14 1 ' '
67 0.821 0.715 0.993 15 1 ' '
68 0.818 0.673 0.757 5 0 ' '
69 0.856 0.648 0.691 16 1 ' '
70 0.855 0.182 0.757 5 0 ' '
71 0.887 0.622 0.794 12 1 ' '
72 0.894 0.179 0.993 15 1 ' '
73 0.931 0.240 0.736 11 1 ' '
74 0.952 0.439 0.327 15 1 ' '
75 0.975 0.402 0.069 11 1 ' '
