#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317739.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_4317739
loop_
_publ_author_name
'Konrad Herbst'
'Magda Monari'
'Michael Brorson'
_publ_section_title
;
 Molecular Metal Sulfide Cluster Model for Substrate Binding to
 Oil-Refinery Hydrodesulfurization Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1336
_journal_page_last               1338
_journal_paper_doi               10.1021/ic011108y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C54 H64 Mo6 Ni2 O6 S12'
_chemical_formula_weight         1886.83
_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                99.412(2)
_cell_angle_beta                 90.945(2)
_cell_angle_gamma                91.768(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0275(7)
_cell_length_b                   17.0880(10)
_cell_length_c                   18.7950(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3174.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37018
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.713165
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         18230
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2227
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1117P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                6073
_reflns_number_total             18230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011108y_1.cif
_cod_data_source_block           '[2a][pts]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317739
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
Mo1 Mo 0.75429(8) 0.45639(6) 0.10354(4) 0.0499(3) Uani 1 1 d U . .
C5 C 0.7497(10) 0.3469(5) 0.0099(5) 0.092(3) Uani 1 1 d GDU . .
C6 C 0.8628(7) 0.3957(6) -0.0001(4) 0.070(3) Uani 1 1 d GU . .
H6 H 0.9515 0.3818 0.0022 0.084 Uiso 1 1 calc R . .
C7 C 0.8167(9) 0.4695(5) -0.0141(4) 0.081(3) Uani 1 1 d GU . .
H7 H 0.8698 0.5125 -0.0227 0.097 Uiso 1 1 calc R . .
C8 C 0.6751(9) 0.4664(7) -0.0129(4) 0.104(4) Uani 1 1 d GU . .
H8 H 0.6192 0.5068 -0.0204 0.124 Uiso 1 1 calc R . .
C9 C 0.6337(7) 0.3906(7) 0.0020(5) 0.110(4) Uani 1 1 d GU . .
H9 H 0.5460 0.3727 0.0058 0.132 Uiso 1 1 calc R . .
C10 C 0.762(2) 0.2649(9) 0.0220(9) 0.172(9) Uani 1 1 d DU . .
H10A H 0.6749 0.2418 0.0268 0.258 Uiso 1 1 calc R . .
H10B H 0.8139 0.2644 0.0653 0.258 Uiso 1 1 calc R . .
H10C H 0.8055 0.2349 -0.0182 0.258 Uiso 1 1 calc R . .
Mo2 Mo 0.91950(9) 0.48685(7) 0.22832(5) 0.0580(3) Uani 1 1 d U . .
C11 C 1.1490(8) 0.4686(9) 0.2065(4) 0.101(4) Uani 1 1 d GU . .
H11 H 1.1811 0.4627 0.1599 0.122 Uiso 1 1 calc R . .
C12 C 1.1054(9) 0.4063(6) 0.2430(6) 0.100(3) Uani 1 1 d GU . .
H12 H 1.1039 0.3523 0.2244 0.120 Uiso 1 1 calc R . .
C13 C 1.0645(9) 0.4407(8) 0.3128(5) 0.105(4) Uani 1 1 d GU . .
H13 H 1.0315 0.4133 0.3480 0.126 Uiso 1 1 calc R . .
C14 C 1.0829(9) 0.5244(7) 0.3195(5) 0.107(4) Uani 1 1 d GU . .
H14 H 1.0640 0.5613 0.3598 0.129 Uiso 1 1 calc R . .
C15 C 1.1351(9) 0.5416(6) 0.2538(7) 0.113(4) Uani 1 1 d GDU . .
C16 C 1.182(2) 0.6174(13) 0.2391(15) 0.223(11) Uani 1 1 d DU . .
H16A H 1.2128 0.6118 0.1906 0.335 Uiso 1 1 calc R . .
H16B H 1.2534 0.6376 0.2722 0.335 Uiso 1 1 calc R . .
H16C H 1.1099 0.6537 0.2449 0.335 Uiso 1 1 calc R . .
Mo3 Mo 0.71331(10) 0.59129(6) 0.20627(5) 0.0592(3) Uani 1 1 d U . .
C17 C 0.6132(14) 0.6994(6) 0.2740(6) 0.125(5) Uani 1 1 d GU . .
H17 H 0.5763 0.6949 0.3182 0.150 Uiso 1 1 calc R . .
C18 C 0.5461(9) 0.6831(6) 0.2058(9) 0.130(5) Uani 1 1 d GU . .
H18 H 0.4575 0.6659 0.1975 0.156 Uiso 1 1 calc R . .
C19 C 0.6381(14) 0.6976(6) 0.1524(6) 0.116(4) Uani 1 1 d GU . .
H19 H 0.6203 0.6916 0.1031 0.139 Uiso 1 1 calc R . .
C20 C 0.7621(11) 0.7229(6) 0.1876(7) 0.104(4) Uani 1 1 d GU . .
H20 H 0.8398 0.7364 0.1654 0.124 Uiso 1 1 calc R . .
C21 C 0.7467(13) 0.7240(6) 0.2628(6) 0.110(4) Uani 1 1 d GDU . .
C22 C 0.863(2) 0.7544(16) 0.3041(13) 0.248(14) Uani 1 1 d DU . .
H22A H 0.8471 0.7542 0.3544 0.372 Uiso 1 1 calc R . .
H22B H 0.8826 0.8078 0.2967 0.372 Uiso 1 1 calc R . .
H22C H 0.9368 0.7218 0.2893 0.372 Uiso 1 1 calc R . .
Ni1 Ni 0.65815(12) 0.44429(8) 0.23603(7) 0.0490(3) Uani 1 1 d U . .
S1 S 0.8116(3) 0.36869(18) 0.18025(16) 0.0593(7) Uani 1 1 d U . .
S2 S 0.5532(3) 0.49880(18) 0.15354(14) 0.0556(7) Uani 1 1 d U . .
S3 S 0.7612(3) 0.5398(2) 0.31090(15) 0.0655(8) Uani 1 1 d U . .
S4 S 0.9003(3) 0.5630(2) 0.13764(16) 0.0653(7) Uani 1 1 d U . .
Ni2 Ni 0.39111(14) 0.12559(9) 0.28901(8) 0.0615(4) Uani 1 1 d U . .
Mo4 Mo 0.12444(10) 0.09181(7) 0.27962(6) 0.0626(3) Uani 1 1 d U . .
C23 C -0.0982(10) 0.0527(6) 0.2462(7) 0.116(4) Uani 1 1 d GDU . .
C24 C -0.1035(9) 0.1206(8) 0.3007(5) 0.105(4) Uani 1 1 d GU . .
H24 H -0.1398 0.1221 0.3461 0.127 Uiso 1 1 calc R . .
C25 C -0.0436(10) 0.1859(6) 0.2737(6) 0.096(3) Uani 1 1 d GU . .
H25 H -0.0338 0.2377 0.2984 0.115 Uiso 1 1 calc R . .
C26 C -0.0013(9) 0.1584(7) 0.2026(5) 0.096(3) Uani 1 1 d GU . .
H26 H 0.0411 0.1889 0.1724 0.115 Uiso 1 1 calc R . .
C27 C -0.0350(11) 0.0760(7) 0.1856(5) 0.119(4) Uani 1 1 d GU . .
H27 H -0.0186 0.0431 0.1423 0.143 Uiso 1 1 calc R . .
C28 C -0.178(2) -0.0177(13) 0.2555(17) 0.234(13) Uani 1 1 d DU . .
H28A H -0.1647 -0.0594 0.2156 0.351 Uiso 1 1 calc R . .
H28B H -0.2708 -0.0052 0.2575 0.351 Uiso 1 1 calc R . .
H28C H -0.1513 -0.0349 0.2996 0.351 Uiso 1 1 calc R . .
Mo5 Mo 0.27219(11) 0.08996(10) 0.40803(6) 0.0882(4) Uani 1 1 d U . .
C29 C 0.3710(13) 0.0946(13) 0.5214(6) 0.198(7) Uani 1 1 d GU . .
H29 H 0.4512 0.0693 0.5244 0.238 Uiso 1 1 calc R . .
C30 C 0.241(2) 0.0581(9) 0.5187(7) 0.184(5) Uani 1 1 d GDU . .
C31 C 0.1469(10) 0.1174(13) 0.5143(6) 0.154(5) Uani 1 1 d GU . .
H31 H 0.0546 0.1098 0.5119 0.185 Uiso 1 1 calc R . .
C32 C 0.2181(18) 0.1906(9) 0.5141(6) 0.168(6) Uani 1 1 d GU . .
H32 H 0.1806 0.2392 0.5116 0.202 Uiso 1 1 calc R . .
C33 C 0.3566(15) 0.1765(12) 0.5185(6) 0.184(6) Uani 1 1 d GU . .
H33 H 0.4257 0.2142 0.5194 0.221 Uiso 1 1 calc R . .
C34 C 0.216(4) -0.0196(17) 0.5304(16) 0.339(19) Uani 1 1 d DU . .
H34A H 0.2993 -0.0456 0.5334 0.508 Uiso 1 1 calc R . .
H34B H 0.1627 -0.0480 0.4912 0.508 Uiso 1 1 calc R . .
H34C H 0.1696 -0.0187 0.5747 0.508 Uiso 1 1 calc R . .
Mo6 Mo 0.31175(16) -0.02685(8) 0.28691(10) 0.1138(6) Uani 1 1 d U . .
C35 C 0.241(3) -0.162(2) 0.2768(19) 0.190(9) Uani 0.53 1 d PGU A 1
H35 H 0.1759 -0.1769 0.3074 0.228 Uiso 0.53 1 calc PR A 1
C36 C 0.379(4) -0.150(2) 0.2938(17) 0.203(8) Uani 0.53 1 d PGU A 1
H36 H 0.4209 -0.1555 0.3373 0.243 Uiso 0.53 1 calc PR A 1
C37 C 0.443(2) -0.129(2) 0.233(2) 0.187(8) Uani 0.53 1 d PGU A 1
H37 H 0.5342 -0.1179 0.2289 0.225 Uiso 0.53 1 calc PR A 1
C38 C 0.345(3) -0.1281(18) 0.1777(15) 0.171(8) Uani 0.53 1 d PGU A 1
H38 H 0.3593 -0.1161 0.1319 0.205 Uiso 0.53 1 calc PR A 1
C39 C 0.220(3) -0.1487(19) 0.2051(18) 0.168(8) Uani 0.53 1 d PGDU A 1
C40 C 0.090(3) -0.158(2) 0.1588(19) 0.189(13) Uani 0.53 1 d PDU A 1
H40A H 0.0170 -0.1724 0.1872 0.283 Uiso 0.53 1 calc PR A 1
H40B H 0.0997 -0.1990 0.1178 0.283 Uiso 0.53 1 calc PR A 1
H40C H 0.0723 -0.1089 0.1427 0.283 Uiso 0.53 1 calc PR A 1
C41 C 0.459(4) -0.121(2) 0.230(2) 0.204(9) Uani 0.47 1 d PGU A 2
H41 H 0.5168 -0.1082 0.1953 0.245 Uiso 0.47 1 calc PR A 2
C42 C 0.322(4) -0.144(2) 0.2189(18) 0.193(8) Uani 0.47 1 d PGDU A 2
C43 C 0.271(3) -0.159(2) 0.286(2) 0.169(9) Uani 0.47 1 d PGU A 2
H43 H 0.1836 -0.1748 0.2937 0.203 Uiso 0.47 1 calc PR A 2
C44 C 0.376(3) -0.144(2) 0.3383(18) 0.176(8) Uani 0.47 1 d PGU A 2
H44 H 0.3696 -0.1491 0.3867 0.211 Uiso 0.47 1 calc PR A 2
C45 C 0.492(3) -0.121(2) 0.304(2) 0.196(8) Uani 0.47 1 d PGU A 2
H45 H 0.5755 -0.1079 0.3259 0.235 Uiso 0.47 1 calc PR A 2
C46 C 0.228(6) -0.160(3) 0.156(2) 0.24(2) Uani 0.47 1 d PDU A 2
H46A H 0.2716 -0.1483 0.1143 0.367 Uiso 0.47 1 calc PR A 2
H46B H 0.1519 -0.1281 0.1659 0.367 Uiso 0.47 1 calc PR A 2
H46C H 0.1998 -0.2155 0.1486 0.367 Uiso 0.47 1 calc PR A 2
S5 S 0.2393(3) 0.1971(2) 0.34977(16) 0.0659(8) Uani 1 1 d U . .
S6 S 0.2879(4) 0.0512(2) 0.19682(19) 0.0862(10) Uani 1 1 d U A .
S7 S 0.1191(4) -0.0053(2) 0.3521(2) 0.0944(11) Uani 1 1 d U A .
S8 S 0.4738(4) 0.0495(3) 0.3598(2) 0.1124(14) Uani 1 1 d U A .
S9 S 0.4933(3) 0.38787(17) 0.28866(14) 0.0541(7) Uani 1 1 d DU . .
C1 C 0.5545(10) 0.3253(7) 0.3506(5) 0.059(3) Uani 1 1 d DU . .
H1A H 0.6029 0.3586 0.3900 0.070 Uiso 1 1 calc R . .
H1B H 0.4786 0.3009 0.3709 0.070 Uiso 1 1 calc R . .
C2 C 0.6451(10) 0.2602(6) 0.3170(6) 0.062(3) Uani 1 1 d DU . .
H2A H 0.6792 0.2332 0.3547 0.074 Uiso 1 1 calc R . .
H2B H 0.7207 0.2843 0.2962 0.074 Uiso 1 1 calc R . .
S10 S 0.5619(3) 0.18734(18) 0.24734(15) 0.0595(7) Uani 1 1 d DU . .
C3 C 0.4094(10) 0.3146(6) 0.2214(5) 0.058(2) Uani 1 1 d DU . .
H3A H 0.3357 0.2905 0.2438 0.070 Uiso 1 1 calc R . .
H3B H 0.3720 0.3413 0.1843 0.070 Uiso 1 1 calc R . .
C4 C 0.4972(11) 0.2493(7) 0.1858(5) 0.061(3) Uani 1 1 d DU . .
H4A H 0.5717 0.2733 0.1639 0.073 Uiso 1 1 calc R . .
H4B H 0.4461 0.2160 0.1475 0.073 Uiso 1 1 calc R . .
S11 S 0.2186(3) 0.2746(2) 0.03510(17) 0.0694(8) Uani 1 1 d U . .
O1 O 0.3457(10) 0.3165(6) 0.0403(6) 0.099(3) Uani 1 1 d U . .
O2 O 0.1575(10) 0.2772(6) 0.1042(5) 0.095(3) Uani 1 1 d U . .
O3 O 0.1305(10) 0.2963(7) -0.0198(5) 0.111(4) Uani 1 1 d U . .
C50 C 0.2493(10) 0.1741(7) 0.0040(5) 0.055(2) Uani 1 1 d DU . .
C51 C 0.3642(12) 0.1514(9) -0.0292(7) 0.107(5) Uani 1 1 d DU . .
H51 H 0.4298 0.1891 -0.0358 0.128 Uiso 1 1 calc R . .
C52 C 0.3830(16) 0.0712(9) -0.0532(8) 0.115(6) Uani 1 1 d DU . .
H52 H 0.4618 0.0569 -0.0765 0.138 Uiso 1 1 calc R . .
C53 C 0.2946(14) 0.0134(9) -0.0448(8) 0.091(4) Uani 1 1 d DU . .
C54 C 0.1800(17) 0.0373(9) -0.0134(10) 0.128(7) Uani 1 1 d DU . .
H54 H 0.1129 -0.0002 -0.0089 0.154 Uiso 1 1 calc R . .
C55 C 0.1593(14) 0.1169(9) 0.0124(8) 0.106(5) Uani 1 1 d DU . .
H55 H 0.0808 0.1309 0.0361 0.128 Uiso 1 1 calc R . .
C56 C 0.329(2) -0.0721(11) -0.0736(12) 0.168(9) Uani 1 1 d U . .
H56A H 0.2565 -0.1071 -0.0643 0.252 Uiso 1 1 calc R . .
H56B H 0.4086 -0.0851 -0.0500 0.252 Uiso 1 1 calc R . .
H56C H 0.3420 -0.0780 -0.1246 0.252 Uiso 1 1 calc R . .
S12 S 0.7975(5) 0.2301(3) 0.5184(3) 0.1186(16) Uani 1 1 d U . .
O4 O 0.8744(13) 0.2269(8) 0.5803(7) 0.136(4) Uani 1 1 d U . .
O5 O 0.8681(18) 0.2014(9) 0.4534(8) 0.194(6) Uani 1 1 d U . .
O6 O 0.6651(15) 0.1957(9) 0.5178(14) 0.253(10) Uani 1 1 d U . .
C58 C 0.7699(10) 0.3306(8) 0.5174(6) 0.074(3) Uani 1 1 d DU . .
C59 C 0.6675(12) 0.3700(9) 0.5550(6) 0.085(4) Uani 1 1 d DU . .
H59 H 0.6085 0.3422 0.5801 0.102 Uiso 1 1 calc R . .
C60 C 0.6528(13) 0.4478(9) 0.5555(7) 0.087(4) Uani 1 1 d DU . .
H60 H 0.5844 0.4725 0.5825 0.104 Uiso 1 1 calc R . .
C61 C 0.7320(12) 0.4928(9) 0.5187(6) 0.077(3) Uani 1 1 d DU . .
C62 C 0.8304(13) 0.4539(9) 0.4809(6) 0.084(3) Uani 1 1 d DU . .
H62 H 0.8856 0.4815 0.4537 0.100 Uiso 1 1 calc R . .
C63 C 0.8510(12) 0.3765(9) 0.4813(7) 0.085(3) Uani 1 1 d DU . .
H63 H 0.9228 0.3532 0.4563 0.102 Uiso 1 1 calc R . .
C64 C 0.7113(17) 0.5779(10) 0.5205(9) 0.120(5) Uani 1 1 d U . .
H64A H 0.6362 0.5936 0.5498 0.180 Uiso 1 1 calc R . .
H64B H 0.6946 0.5877 0.4723 0.180 Uiso 1 1 calc R . .
H64C H 0.7896 0.6078 0.5404 0.180 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Mo1 S1 103.46(12) . . ?
S4 Mo1 S2 104.13(11) . . ?
S1 Mo1 S2 99.57(10) . . ?
S4 Mo1 C9 140.7(3) . . ?
S1 Mo1 C9 111.0(3) . . ?
S2 Mo1 C9 88.5(2) . . ?
S4 Mo1 C5 134.0(2) . . ?
S1 Mo1 C5 86.9(2) . . ?
S2 Mo1 C5 118.4(3) . . ?
C9 Mo1 C5 35.20(11) . . ?
S4 Mo1 C8 106.4(3) . . ?
S1 Mo1 C8 144.6(3) . . ?
S2 Mo1 C8 91.4(2) . . ?
C9 Mo1 C8 35.19(10) . . ?
C5 Mo1 C8 58.56(13) . . ?
S4 Mo1 C6 98.9(2) . . ?
S1 Mo1 C6 98.4(2) . . ?
S2 Mo1 C6 146.4(2) . . ?
C9 Mo1 C6 58.54(13) . . ?
C5 Mo1 C6 35.17(11) . . ?
C8 Mo1 C6 58.52(12) . . ?
S4 Mo1 C7 84.2(2) . . ?
S1 Mo1 C7 133.1(2) . . ?
S2 Mo1 C7 123.7(2) . . ?
C9 Mo1 C7 58.54(13) . . ?
C5 Mo1 C7 58.52(12) . . ?
C8 Mo1 C7 35.16(11) . . ?
C6 Mo1 C7 35.14(10) . . ?
S4 Mo1 Ni1 98.25(8) . . ?
S1 Mo1 Ni1 51.14(7) . . ?
S2 Mo1 Ni1 51.05(7) . . ?
C9 Mo1 Ni1 117.8(2) . . ?
C5 Mo1 Ni1 121.4(2) . . ?
C8 Mo1 Ni1 139.5(2) . . ?
C6 Mo1 Ni1 148.0(2) . . ?
C7 Mo1 Ni1 174.6(2) . . ?
S4 Mo1 Mo3 52.80(8) . . ?
S1 Mo1 Mo3 99.26(8) . . ?
S2 Mo1 Mo3 52.59(8) . . ?
C9 Mo1 Mo3 134.5(3) . . ?
C5 Mo1 Mo3 169.7(3) . . ?
C8 Mo1 Mo3 113.9(2) . . ?
C6 Mo1 Mo3 149.5(2) . . ?
C7 Mo1 Mo3 120.3(2) . . ?
Ni1 Mo1 Mo3 58.63(4) . . ?
S4 Mo1 Mo2 52.65(8) . . ?
S1 Mo1 Mo2 52.16(8) . . ?
S2 Mo1 Mo2 99.39(8) . . ?
C9 Mo1 Mo2 162.2(3) . . ?
C5 Mo1 Mo2 129.0(3) . . ?
C8 Mo1 Mo2 158.2(3) . . ?
C6 Mo1 Mo2 114.01(18) . . ?
C7 Mo1 Mo2 126.2(2) . . ?
Ni1 Mo1 Mo2 58.57(4) . . ?
Mo3 Mo1 Mo2 60.77(4) . . ?
C6 C5 C9 108.0 . . ?
C6 C5 C10 122.0(12) . . ?
C9 C5 C10 129.9(12) . . ?
C6 C5 Mo1 72.5(3) . . ?
C9 C5 Mo1 72.4(3) . . ?
C10 C5 Mo1 123.3(9) . . ?
C7 C6 C5 108.0 . . ?
C7 C6 Mo1 72.4(3) . . ?
C5 C6 Mo1 72.3(3) . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Mo1 72.3(3) . . ?
C6 C7 Mo1 72.4(3) . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Mo1 72.5(3) . . ?
C9 C8 Mo1 72.3(3) . . ?
C8 C9 C5 108.0 . . ?
C8 C9 Mo1 72.5(3) . . ?
C5 C9 Mo1 72.4(3) . . ?
S1 Mo2 S4 103.58(12) . . ?
S1 Mo2 S3 99.95(11) . . ?
S4 Mo2 S3 102.94(11) . . ?
S1 Mo2 C15 140.5(3) . . ?
S4 Mo2 C15 88.7(3) . . ?
S3 Mo2 C15 113.8(3) . . ?
S1 Mo2 C14 134.3(3) . . ?
S4 Mo2 C14 118.5(4) . . ?
S3 Mo2 C14 87.8(2) . . ?
C15 Mo2 C14 35.26(12) . . ?
S1 Mo2 C11 106.1(3) . . ?
S4 Mo2 C11 91.9(3) . . ?
S3 Mo2 C11 146.0(3) . . ?
C15 Mo2 C11 35.12(11) . . ?
C14 Mo2 C11 58.34(13) . . ?
S1 Mo2 C13 99.4(3) . . ?
S4 Mo2 C13 146.3(2) . . ?
S3 Mo2 C13 96.9(3) . . ?
C15 Mo2 C13 58.26(13) . . ?
C14 Mo2 C13 34.95(11) . . ?
C11 Mo2 C13 57.92(13) . . ?
S1 Mo2 C12 84.7(2) . . ?
S4 Mo2 C12 124.0(3) . . ?
S3 Mo2 C12 130.5(3) . . ?
C15 Mo2 C12 58.11(13) . . ?
C14 Mo2 C12 58.00(13) . . ?
C11 Mo2 C12 34.74(10) . . ?
C13 Mo2 C12 34.64(11) . . ?
S1 Mo2 Ni1 51.44(7) . . ?
S4 Mo2 Ni1 98.19(8) . . ?
S3 Mo2 Ni1 50.85(9) . . ?
C15 Mo2 Ni1 164.2(3) . . ?
C14 Mo2 Ni1 130.9(3) . . ?
C11 Mo2 Ni1 157.0(4) . . ?
C13 Mo2 Ni1 115.4(2) . . ?
C12 Mo2 Ni1 126.4(3) . . ?
S1 Mo2 Mo1 52.77(7) . . ?
S4 Mo2 Mo1 52.17(9) . . ?
S3 Mo2 Mo1 98.75(8) . . ?
C15 Mo2 Mo1 134.4(3) . . ?
C14 Mo2 Mo1 169.6(3) . . ?
C11 Mo2 Mo1 114.3(2) . . ?
C13 Mo2 Mo1 150.0(3) . . ?
C12 Mo2 Mo1 121.2(2) . . ?
Ni1 Mo2 Mo1 58.96(4) . . ?
S1 Mo2 Mo3 98.55(7) . . ?
S4 Mo2 Mo3 52.06(8) . . ?
S3 Mo2 Mo3 52.42(8) . . ?
C15 Mo2 Mo3 117.8(3) . . ?
C14 Mo2 Mo3 120.5(3) . . ?
C11 Mo2 Mo3 140.6(3) . . ?
C13 Mo2 Mo3 146.8(3) . . ?
C12 Mo2 Mo3 175.3(3) . . ?
Ni1 Mo2 Mo3 58.24(4) . . ?
Mo1 Mo2 Mo3 59.32(3) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 Mo2 73.6(4) . . ?
C15 C11 Mo2 71.4(3) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Mo2 72.3(3) . . ?
C11 C12 Mo2 71.7(3) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 Mo2 71.3(4) . . ?
C12 C13 Mo2 73.1(3) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 Mo2 73.7(4) . . ?
C15 C14 Mo2 72.0(3) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C16 127.1(16) . . ?
C11 C15 C16 124.5(16) . . ?
C14 C15 Mo2 72.7(3) . . ?
C11 C15 Mo2 73.4(3) . . ?
C16 C15 Mo2 125.2(11) . . ?
S2 Mo3 S4 104.26(11) . . ?
S2 Mo3 C17 110.5(4) . . ?
S4 Mo3 C17 139.7(3) . . ?
S2 Mo3 S3 99.88(11) . . ?
S4 Mo3 S3 103.23(11) . . ?
C17 Mo3 S3 90.5(3) . . ?
S2 Mo3 C18 85.3(3) . . ?
S4 Mo3 C18 133.5(4) . . ?
C17 Mo3 C18 35.47(12) . . ?
S3 Mo3 C18 120.1(4) . . ?
S2 Mo3 C21 143.5(3) . . ?
S4 Mo3 C21 105.2(4) . . ?
C17 Mo3 C21 35.29(13) . . ?
S3 Mo3 C21 93.9(3) . . ?
C18 Mo3 C21 58.72(15) . . ?
S2 Mo3 C19 96.4(3) . . ?
S4 Mo3 C19 98.3(4) . . ?
C17 Mo3 C19 58.71(15) . . ?
S3 Mo3 C19 148.8(3) . . ?
C18 Mo3 C19 35.25(13) . . ?
C21 Mo3 C19 58.39(16) . . ?
S2 Mo3 C20 130.9(3) . . ?
S4 Mo3 C20 83.4(2) . . ?
C17 Mo3 C20 58.52(16) . . ?
S3 Mo3 C20 125.9(4) . . ?
C18 Mo3 C20 58.50(15) . . ?
C21 Mo3 C20 34.99(13) . . ?
C19 Mo3 C20 34.97(13) . . ?
S2 Mo3 Ni1 51.42(7) . . ?
S4 Mo3 Ni1 98.49(9) . . ?
C17 Mo3 Ni1 118.9(2) . . ?
S3 Mo3 Ni1 50.97(9) . . ?
C18 Mo3 Ni1 121.1(3) . . ?
C21 Mo3 Ni1 141.6(3) . . ?
C19 Mo3 Ni1 146.7(3) . . ?
C20 Mo3 Ni1 176.6(3) . . ?
S2 Mo3 Mo1 53.07(7) . . ?
S4 Mo3 Mo1 52.46(9) . . ?
C17 Mo3 Mo1 161.9(4) . . ?
S3 Mo3 Mo1 99.34(9) . . ?
C18 Mo3 Mo1 127.7(4) . . ?
C21 Mo3 Mo1 156.1(3) . . ?
C19 Mo3 Mo1 111.8(3) . . ?
C20 Mo3 Mo1 123.9(3) . . ?
Ni1 Mo3 Mo1 59.24(4) . . ?
S2 Mo3 Mo2 99.06(8) . . ?
S4 Mo3 Mo2 52.20(8) . . ?
C17 Mo3 Mo2 136.6(4) . . ?
S3 Mo3 Mo2 52.57(7) . . ?
C18 Mo3 Mo2 171.9(4) . . ?
C21 Mo3 Mo2 115.9(3) . . ?
C19 Mo3 Mo2 149.3(4) . . ?
C20 Mo3 Mo2 121.4(3) . . ?
Ni1 Mo3 Mo2 58.46(4) . . ?
Mo1 Mo3 Mo2 59.91(3) . . ?
C18 C17 C21 108.0 . . ?
C18 C17 Mo3 72.3(4) . . ?
C21 C17 Mo3 73.3(4) . . ?
C19 C18 C17 108.0 . . ?
C19 C18 Mo3 73.3(4) . . ?
C17 C18 Mo3 72.2(4) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Mo3 71.4(4) . . ?
C20 C19 Mo3 73.0(4) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 Mo3 71.9(4) . . ?
C19 C20 Mo3 72.0(4) . . ?
C20 C21 C17 108.0 . . ?
C20 C21 C22 112.8(16) . . ?
C17 C21 C22 139.0(16) . . ?
C20 C21 Mo3 73.1(4) . . ?
C17 C21 Mo3 71.5(4) . . ?
C22 C21 Mo3 124.6(13) . . ?
S3 Ni1 S2 107.78(13) . . ?
S3 Ni1 S1 107.68(12) . . ?
S2 Ni1 S1 107.10(11) . . ?
S3 Ni1 S9 111.70(12) . . ?
S2 Ni1 S9 102.99(11) . . ?
S1 Ni1 S9 118.94(12) . . ?
S3 Ni1 Mo3 55.68(9) . . ?
S2 Ni1 Mo3 55.01(9) . . ?
S1 Ni1 Mo3 105.24(10) . . ?
S9 Ni1 Mo3 135.37(9) . . ?
S3 Ni1 Mo2 55.69(8) . . ?
S2 Ni1 Mo2 105.89(9) . . ?
S1 Ni1 Mo2 54.68(9) . . ?
S9 Ni1 Mo2 150.93(9) . . ?
Mo3 Ni1 Mo2 63.30(4) . . ?
S3 Ni1 Mo1 105.43(9) . . ?
S2 Ni1 Mo1 55.11(7) . . ?
S1 Ni1 Mo1 55.00(8) . . ?
S9 Ni1 Mo1 141.62(10) . . ?
Mo3 Ni1 Mo1 62.13(4) . . ?
Mo2 Ni1 Mo1 62.47(4) . . ?
Ni1 S1 Mo2 73.88(10) . . ?
Ni1 S1 Mo1 73.86(9) . . ?
Mo2 S1 Mo1 75.08(10) . . ?
Ni1 S2 Mo3 73.57(9) . . ?
Ni1 S2 Mo1 73.84(8) . . ?
Mo3 S2 Mo1 74.34(9) . . ?
Ni1 S3 Mo3 73.35(10) . . ?
Ni1 S3 Mo2 73.46(10) . . ?
Mo3 S3 Mo2 75.01(9) . . ?
Mo1 S4 Mo3 74.74(9) . . ?
Mo1 S4 Mo2 75.18(10) . . ?
Mo3 S4 Mo2 75.74(9) . . ?
S8 Ni2 S6 109.1(2) . . ?
S8 Ni2 S5 107.40(15) . . ?
S6 Ni2 S5 107.08(14) . . ?
S8 Ni2 S10 106.63(14) . . ?
S6 Ni2 S10 107.83(13) . . ?
S5 Ni2 S10 118.59(13) . . ?
S8 Ni2 Mo6 55.94(15) . . ?
S6 Ni2 Mo6 55.89(11) . . ?
S5 Ni2 Mo6 105.69(11) . . ?
S10 Ni2 Mo6 135.71(10) . . ?
S8 Ni2 Mo5 55.27(10) . . ?
S6 Ni2 Mo5 106.03(11) . . ?
S5 Ni2 Mo5 55.19(10) . . ?
S10 Ni2 Mo5 145.55(11) . . ?
Mo6 Ni2 Mo5 62.89(6) . . ?
S8 Ni2 Mo4 106.15(12) . . ?
S6 Ni2 Mo4 55.21(10) . . ?
S5 Ni2 Mo4 54.95(9) . . ?
S10 Ni2 Mo4 146.74(10) . . ?
Mo6 Ni2 Mo4 62.94(5) . . ?
Mo5 Ni2 Mo4 62.68(4) . . ?
S7 Mo4 S5 103.59(15) . . ?
S7 Mo4 S6 103.79(13) . . ?
S5 Mo4 S6 99.41(13) . . ?
S7 Mo4 C27 115.7(3) . . ?
S5 Mo4 C27 136.3(3) . . ?
S6 Mo4 C27 89.6(3) . . ?
S7 Mo4 C26 145.2(2) . . ?
S5 Mo4 C26 101.1(3) . . ?
S6 Mo4 C26 95.8(3) . . ?
C27 Mo4 C26 35.20(12) . . ?
S7 Mo4 C23 87.0(3) . . ?
S5 Mo4 C23 138.2(3) . . ?
S6 Mo4 C23 117.4(4) . . ?
C27 Mo4 C23 35.20(13) . . ?
C26 Mo4 C23 58.39(15) . . ?
S7 Mo4 C25 125.1(3) . . ?
S5 Mo4 C25 84.1(2) . . ?
S6 Mo4 C25 128.9(3) . . ?
C27 Mo4 C25 58.26(14) . . ?
C26 Mo4 C25 34.91(12) . . ?
C23 Mo4 C25 58.07(14) . . ?
S7 Mo4 C24 92.3(3) . . ?
S5 Mo4 C24 103.6(3) . . ?
S6 Mo4 C24 147.9(3) . . ?
C27 Mo4 C24 58.26(15) . . ?
C26 Mo4 C24 58.07(14) . . ?
C23 Mo4 C24 34.90(12) . . ?
C25 Mo4 C24 34.73(11) . . ?
S7 Mo4 Ni2 97.90(11) . . ?
S5 Mo4 Ni2 51.09(8) . . ?
S6 Mo4 Ni2 51.00(11) . . ?
C27 Mo4 Ni2 134.3(3) . . ?
C26 Mo4 Ni2 116.7(2) . . ?
C23 Mo4 Ni2 168.1(3) . . ?
C25 Mo4 Ni2 125.2(3) . . ?
C24 Mo4 Ni2 154.3(3) . . ?
S7 Mo4 Mo5 52.45(13) . . ?
S5 Mo4 Mo5 52.46(9) . . ?
S6 Mo4 Mo5 99.09(11) . . ?
C27 Mo4 Mo5 166.6(3) . . ?
C26 Mo4 Mo5 151.4(3) . . ?
C23 Mo4 Mo5 131.7(3) . . ?
C25 Mo4 Mo5 121.0(2) . . ?
C24 Mo4 Mo5 112.7(2) . . ?
Ni2 Mo4 Mo5 58.38(4) . . ?
S7 Mo4 Mo6 52.35(9) . . ?
S5 Mo4 Mo6 98.67(9) . . ?
S6 Mo4 Mo6 52.85(10) . . ?
C27 Mo4 Mo6 120.0(3) . . ?
C26 Mo4 Mo6 145.4(3) . . ?
C23 Mo4 Mo6 118.7(3) . . ?
C25 Mo4 Mo6 176.6(3) . . ?
C24 Mo4 Mo6 142.0(3) . . ?
Ni2 Mo4 Mo6 58.17(5) . . ?
Mo5 Mo4 Mo6 59.85(5) . . ?
C24 C23 C27 108.0 . . ?
C24 C23 C28 117.8(16) . . ?
C27 C23 C28 132.7(16) . . ?
C24 C23 Mo4 73.5(4) . . ?
C27 C23 Mo4 71.8(3) . . ?
C28 C23 Mo4 131.4(11) . . ?
C23 C24 C25 108.0 . . ?
C23 C24 Mo4 71.6(4) . . ?
C25 C24 Mo4 72.6(3) . . ?
C26 C25 C24 108.0 . . ?
C26 C25 Mo4 71.6(3) . . ?
C24 C25 Mo4 72.6(3) . . ?
C25 C26 C27 108.0 . . ?
C25 C26 Mo4 73.5(4) . . ?
C27 C26 Mo4 71.8(4) . . ?
C26 C27 C23 108.0 . . ?
C26 C27 Mo4 73.0(4) . . ?
C23 C27 Mo4 73.0(3) . . ?
C30 Mo5 S8 112.9(5) . . ?
C30 Mo5 S7 94.0(5) . . ?
S8 Mo5 S7 104.15(18) . . ?
C30 Mo5 S5 137.9(4) . . ?
S8 Mo5 S5 99.52(12) . . ?
S7 Mo5 S5 103.67(13) . . ?
C30 Mo5 C29 36.08(16) . . ?
S8 Mo5 C29 87.6(3) . . ?
S7 Mo5 C29 126.4(6) . . ?
S5 Mo5 C29 126.1(6) . . ?
C30 Mo5 C31 35.67(15) . . ?
S8 Mo5 C31 145.9(3) . . ?
S7 Mo5 C31 93.5(4) . . ?
S5 Mo5 C31 104.4(5) . . ?
C29 Mo5 C31 58.68(18) . . ?
C30 Mo5 C33 58.02(19) . . ?
S8 Mo5 C33 98.8(4) . . ?
S7 Mo5 C33 149.3(3) . . ?
S5 Mo5 C33 92.1(5) . . ?
C29 Mo5 C33 34.34(15) . . ?
C31 Mo5 C33 56.76(18) . . ?
C30 Mo5 C32 57.63(17) . . ?
S8 Mo5 C32 131.5(5) . . ?
S7 Mo5 C32 123.0(5) . . ?
S5 Mo5 C32 81.0(3) . . ?
C29 Mo5 C32 56.90(19) . . ?
C31 Mo5 C32 33.88(14) . . ?
C33 Mo5 C32 33.30(15) . . ?
C30 Mo5 Ni2 161.6(5) . . ?
S8 Mo5 Ni2 50.83(9) . . ?
S7 Mo5 Ni2 98.38(10) . . ?
S5 Mo5 Ni2 51.33(8) . . ?
C29 Mo5 Ni2 126.7(4) . . ?
C31 Mo5 Ni2 154.9(5) . . ?
C33 Mo5 Ni2 111.9(3) . . ?
C32 Mo5 Ni2 123.8(4) . . ?
C30 Mo5 Mo6 121.7(4) . . ?
S8 Mo5 Mo6 53.00(15) . . ?
S7 Mo5 Mo6 52.53(10) . . ?
S5 Mo5 Mo6 99.00(9) . . ?
C29 Mo5 Mo6 125.6(4) . . ?
C31 Mo5 Mo6 142.7(5) . . ?
C33 Mo5 Mo6 151.0(4) . . ?
C32 Mo5 Mo6 175.5(4) . . ?
Ni2 Mo5 Mo6 58.47(5) . . ?
C30 Mo5 Mo4 138.9(5) . . ?
S8 Mo5 Mo4 99.48(12) . . ?
S7 Mo5 Mo4 52.50(9) . . ?
S5 Mo5 Mo4 52.50(8) . . ?
C29 Mo5 Mo4 172.9(3) . . ?
C31 Mo5 Mo4 114.3(3) . . ?
C33 Mo5 Mo4 142.3(5) . . ?
C32 Mo5 Mo4 117.0(3) . . ?
Ni2 Mo5 Mo4 58.93(4) . . ?
Mo6 Mo5 Mo4 60.22(5) . . ?
C30 C29 C33 108.0 . . ?
C30 C29 Mo5 69.5(4) . . ?
C33 C29 Mo5 78.3(5) . . ?
C34 C30 C29 124(2) . . ?
C34 C30 C31 128(2) . . ?
C29 C30 C31 108.0 . . ?
C34 C30 Mo5 123.0(16) . . ?
C29 C30 Mo5 74.4(4) . . ?
C31 C30 Mo5 76.3(5) . . ?
C32 C31 C30 108.0 . . ?
C32 C31 Mo5 77.9(5) . . ?
C30 C31 Mo5 68.0(5) . . ?
C31 C32 C33 108.0 . . ?
C31 C32 Mo5 68.3(4) . . ?
C33 C32 Mo5 72.4(4) . . ?
C32 C33 C29 108.0 . . ?
C32 C33 Mo5 74.3(4) . . ?
C29 C33 Mo5 67.3(5) . . ?
C42 Mo6 C36 40.1(14) . . ?
C42 Mo6 C43 36.9(6) . . ?
C36 Mo6 C43 28.1(14) . . ?
C42 Mo6 S7 115.5(11) . . ?
C36 Mo6 S7 108.5(9) . . ?
C43 Mo6 S7 87.1(8) . . ?
C42 Mo6 S8 130.7(11) . . ?
C36 Mo6 S8 100.6(10) . . ?
C43 Mo6 S8 124.3(10) . . ?
S7 Mo6 S8 103.46(17) . . ?
C42 Mo6 S6 99.4(9) . . ?
C36 Mo6 S6 136.6(8) . . ?
C43 Mo6 S6 131.3(11) . . ?
S7 Mo6 S6 103.44(14) . . ?
S8 Mo6 S6 99.65(14) . . ?
C42 Mo6 C37 31.8(14) . . ?
C36 Mo6 C37 36.0(5) . . ?
C43 Mo6 C37 54.3(11) . . ?
S7 Mo6 C37 141.4(7) . . ?
S8 Mo6 C37 99.4(8) . . ?
S6 Mo6 C37 102.8(9) . . ?
C42 Mo6 C41 36.1(5) . . ?
C36 Mo6 C41 40.1(10) . . ?
C43 Mo6 C41 59.5(7) . . ?
S7 Mo6 C41 146.5(8) . . ?
S8 Mo6 C41 95.8(13) . . ?
S6 Mo6 C41 99.9(8) . . ?
C37 Mo6 C41 5.2(13) . . ?
C42 Mo6 C35 36.3(12) . . ?
C36 Mo6 C35 35.5(5) . . ?
C43 Mo6 C35 7.9(15) . . ?
S7 Mo6 C35 83.4(6) . . ?
S8 Mo6 C35 132.0(10) . . ?
S6 Mo6 C35 125.3(9) . . ?
C37 Mo6 C35 58.3(6) . . ?
C41 Mo6 C35 63.5(12) . . ?
C42 Mo6 C44 58.7(6) . . ?
C36 Mo6 C44 19.6(13) . . ?
C43 Mo6 C44 34.6(4) . . ?
S7 Mo6 C44 95.7(6) . . ?
S8 Mo6 C44 89.7(10) . . ?
S6 Mo6 C44 156.0(7) . . ?
C37 Mo6 C44 53.5(11) . . ?
C41 Mo6 C44 56.9(5) . . ?
C35 Mo6 C44 42.3(15) . . ?
C42 Mo6 C38 20.9(12) . . ?
C36 Mo6 C38 57.6(5) . . ?
C43 Mo6 C38 57.7(12) . . ?
S7 Mo6 C38 127.4(8) . . ?
S8 Mo6 C38 128.1(8) . . ?
S6 Mo6 C38 79.8(7) . . ?
C37 Mo6 C38 34.0(4) . . ?
C41 Mo6 C38 35.6(15) . . ?
C35 Mo6 C38 56.2(5) . . ?
C44 Mo6 C38 77.1(12) . . ?
C42 Mo6 C45 57.9(6) . . ?
C36 Mo6 C45 29.1(14) . . ?
C43 Mo6 C45 57.2(5) . . ?
S7 Mo6 C45 127.6(7) . . ?
S8 Mo6 C45 74.8(9) . . ?
S6 Mo6 C45 128.8(8) . . ?
C37 Mo6 C45 33.5(14) . . ?
C41 Mo6 C45 33.8(4) . . ?
C35 Mo6 C45 64.6(13) . . ?
C44 Mo6 C45 33.2(3) . . ?
C38 Mo6 C45 67.0(13) . . ?
C36 C35 C39 108.0 . . ?
C36 C35 Mo6 67.7(12) . . ?
C39 C35 Mo6 78.6(11) . . ?
C35 C36 C37 108.0 . . ?
C35 C36 Mo6 76.8(13) . . ?
C37 C36 Mo6 74.9(12) . . ?
C38 C37 C36 108.0 . . ?
C38 C37 Mo6 79.1(11) . . ?
C36 C37 Mo6 69.2(12) . . ?
C39 C38 C37 108.0 . . ?
C39 C38 Mo6 74.5(12) . . ?
C37 C38 Mo6 66.9(11) . . ?
C38 C39 C35 108.0 . . ?
C38 C39 C40 123(2) . . ?
C35 C39 C40 129(2) . . ?
C38 C39 Mo6 72.5(11) . . ?
C35 C39 Mo6 67.8(11) . . ?
C40 C39 Mo6 128(2) . . ?
C45 C41 C42 108.0 . . ?
C45 C41 Mo6 79.0(12) . . ?
C42 C41 Mo6 66.1(14) . . ?
C43 C42 C41 108.0 . . ?
C43 C42 C46 116(4) . . ?
C41 C42 C46 136(4) . . ?
C43 C42 Mo6 74.3(13) . . ?
C41 C42 Mo6 77.8(13) . . ?
C46 C42 Mo6 116(3) . . ?
C44 C43 C42 108.0 . . ?
C44 C43 Mo6 79.9(12) . . ?
C42 C43 Mo6 68.8(13) . . ?
C43 C44 C45 108.0 . . ?
C43 C44 Mo6 65.5(13) . . ?
C45 C44 Mo6 75.2(12) . . ?
C44 C45 C41 108.0 . . ?
C44 C45 Mo6 71.6(12) . . ?
C41 C45 Mo6 67.2(12) . . ?
Ni2 S5 Mo5 73.48(10) . . ?
Ni2 S5 Mo4 73.96(11) . . ?
Mo5 S5 Mo4 75.03(11) . . ?
Ni2 S6 Mo4 73.78(11) . . ?
Ni2 S6 Mo6 72.89(14) . . ?
Mo4 S6 Mo6 74.68(11) . . ?
Mo5 S7 Mo6 74.98(13) . . ?
Mo5 S7 Mo4 75.05(13) . . ?
Mo6 S7 Mo4 75.28(11) . . ?
Ni2 S8 Mo5 73.91(11) . . ?
Ni2 S8 Mo6 73.32(14) . . ?
Mo5 S8 Mo6 74.68(13) . . ?
C3 S9 C1 100.7(5) . . ?
C3 S9 Ni1 108.1(4) . . ?
C1 S9 Ni1 112.0(4) . . ?
C2 C1 S9 114.7(7) . . ?
C1 C2 S10 113.5(7) . . ?
C4 S10 C2 102.2(5) . . ?
C4 S10 Ni2 108.0(4) . . ?
C2 S10 Ni2 112.4(4) . . ?
C4 C3 S9 114.8(7) . . ?
C3 C4 S10 113.9(7) . . ?
O1 S11 O2 112.4(6) . . ?
O1 S11 O3 113.1(7) . . ?
O2 S11 O3 113.6(6) . . ?
O1 S11 C50 106.7(5) . . ?
O2 S11 C50 106.1(5) . . ?
O3 S11 C50 103.9(6) . . ?
C55 C50 C51 117.5(13) . . ?
C55 C50 S11 120.9(9) . . ?
C51 C50 S11 121.7(10) . . ?
C50 C51 C52 119.3(13) . . ?
C53 C52 C51 124.0(14) . . ?
C52 C53 C54 115.7(15) . . ?
C52 C53 C56 118.4(14) . . ?
C54 C53 C56 125.9(15) . . ?
C53 C54 C55 121.6(15) . . ?
C50 C55 C54 121.9(13) . . ?
O4 S12 O6 115.3(12) . . ?
O4 S12 O5 111.9(9) . . ?
O6 S12 O5 112.4(12) . . ?
O4 S12 C58 106.5(7) . . ?
O6 S12 C58 103.2(8) . . ?
O5 S12 C58 106.6(8) . . ?
C63 C58 C59 115.4(13) . . ?
C63 C58 S12 122.3(10) . . ?
C59 C58 S12 122.2(11) . . ?
C60 C59 C58 120.6(13) . . ?
C59 C60 C61 123.9(13) . . ?
C62 C61 C60 115.4(14) . . ?
C62 C61 C64 122.7(14) . . ?
C60 C61 C64 121.9(13) . . ?
C63 C62 C61 122.3(13) . . ?
C62 C63 C58 122.3(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S4 2.301(3) . ?
Mo1 S1 2.321(3) . ?
Mo1 S2 2.324(2) . ?
Mo1 C9 2.347(8) . ?
Mo1 C5 2.349(8) . ?
Mo1 C8 2.349(8) . ?
Mo1 C6 2.352(7) . ?
Mo1 C7 2.352(8) . ?
Mo1 Ni1 2.7218(15) . ?
Mo1 Mo3 2.7999(14) . ?
Mo1 Mo2 2.8169(13) . ?
C5 C6 1.4200 . ?
C5 C9 1.4200 . ?
C5 C10 1.464(16) . ?
C6 C7 1.4200 . ?
C7 C8 1.4200 . ?
C8 C9 1.4200 . ?
Mo2 S1 2.302(3) . ?
Mo2 S4 2.316(3) . ?
Mo2 S3 2.336(3) . ?
Mo2 C15 2.340(9) . ?
Mo2 C14 2.348(8) . ?
Mo2 C11 2.366(8) . ?
Mo2 C13 2.380(9) . ?
Mo2 C12 2.390(8) . ?
Mo2 Ni1 2.7106(16) . ?
Mo2 Mo3 2.8412(14) . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C12 C13 1.4200 . ?
C13 C14 1.4200 . ?
C14 C15 1.4200 . ?
C15 C16 1.434(18) . ?
Mo3 S2 2.310(3) . ?
Mo3 S4 2.312(3) . ?
Mo3 C17 2.330(9) . ?
Mo3 S3 2.331(3) . ?
Mo3 C18 2.332(9) . ?
Mo3 C21 2.354(10) . ?
Mo3 C19 2.357(9) . ?
Mo3 C20 2.370(10) . ?
Mo3 Ni1 2.7042(17) . ?
C17 C18 1.4200 . ?
C17 C21 1.4200 . ?
C18 C19 1.4200 . ?
C19 C20 1.4200 . ?
C20 C21 1.4200 . ?
C21 C22 1.425(18) . ?
Ni1 S3 2.193(3) . ?
Ni1 S2 2.204(3) . ?
Ni1 S1 2.206(3) . ?
Ni1 S9 2.215(3) . ?
Ni2 S8 2.178(4) . ?
Ni2 S6 2.197(4) . ?
Ni2 S5 2.198(3) . ?
Ni2 S10 2.205(3) . ?
Ni2 Mo6 2.694(2) . ?
Ni2 Mo5 2.6992(18) . ?
Ni2 Mo4 2.7150(18) . ?
Mo4 S7 2.312(4) . ?
Mo4 S5 2.313(3) . ?
Mo4 S6 2.322(3) . ?
Mo4 C27 2.341(10) . ?
Mo4 C26 2.355(9) . ?
Mo4 C23 2.355(10) . ?
Mo4 C25 2.379(9) . ?
Mo4 C24 2.379(9) . ?
Mo4 Mo5 2.8161(15) . ?
Mo4 Mo6 2.8240(16) . ?
C23 C24 1.4200 . ?
C23 C27 1.4200 . ?
C23 C28 1.461(17) . ?
C24 C25 1.4200 . ?
C25 C26 1.4200 . ?
C26 C27 1.4200 . ?
Mo5 C30 2.258(12) . ?
Mo5 S8 2.309(3) . ?
Mo5 S7 2.311(5) . ?
Mo5 S5 2.312(4) . ?
Mo5 C29 2.323(11) . ?
Mo5 C31 2.366(10) . ?
Mo5 C33 2.465(12) . ?
Mo5 C32 2.490(12) . ?
Mo5 Mo6 2.814(2) . ?
C29 C30 1.4200 . ?
C29 C33 1.4200 . ?
C30 C34 1.40(2) . ?
C30 C31 1.4200 . ?
C31 C32 1.4200 . ?
C32 C33 1.4200 . ?
Mo6 C42 2.20(4) . ?
Mo6 C36 2.26(3) . ?
Mo6 C43 2.28(4) . ?
Mo6 S7 2.312(3) . ?
Mo6 S8 2.330(6) . ?
Mo6 S6 2.334(4) . ?
Mo6 C37 2.33(3) . ?
Mo6 C41 2.36(3) . ?
Mo6 C35 2.38(4) . ?
Mo6 C44 2.46(3) . ?
Mo6 C38 2.49(3) . ?
Mo6 C45 2.51(3) . ?
C35 C36 1.4200 . ?
C35 C39 1.4200 . ?
C36 C37 1.4200 . ?
C37 C38 1.4200 . ?
C38 C39 1.4200 . ?
C39 C40 1.54(3) . ?
C41 C45 1.4200 . ?
C41 C42 1.4200 . ?
C42 C43 1.4200 . ?
C42 C46 1.48(3) . ?
C43 C44 1.4200 . ?
C44 C45 1.4200 . ?
S9 C3 1.804(10) . ?
S9 C1 1.816(9) . ?
C1 C2 1.520(12) . ?
C2 S10 1.825(10) . ?
S10 C4 1.815(10) . ?
C3 C4 1.519(12) . ?
S11 O1 1.436(10) . ?
S11 O2 1.440(8) . ?
S11 O3 1.448(9) . ?
S11 C50 1.760(12) . ?
C50 C55 1.340(14) . ?
C50 C51 1.355(13) . ?
C51 C52 1.390(17) . ?
C52 C53 1.338(16) . ?
C53 C54 1.345(16) . ?
C53 C56 1.52(2) . ?
C54 C55 1.390(17) . ?
S12 O4 1.395(12) . ?
S12 O6 1.434(15) . ?
S12 O5 1.444(15) . ?
S12 C58 1.751(15) . ?
C58 C63 1.374(14) . ?
C58 C59 1.384(14) . ?
C59 C60 1.341(15) . ?
C60 C61 1.361(14) . ?
C61 C62 1.353(14) . ?
C61 C64 1.47(2) . ?
C62 C63 1.346(15) . ?
