#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304841.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_4304841
loop_
_publ_author_name
'Amit Majumdar'
'Kuntal Pal'
'Sabyasachi Sarkar'
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology, Kanpur
Kanpur - 208016
Uttar Pradesh
India
;
_publ_contact_author_email       abya@iitk.ac.in
_publ_contact_author_name        'Prof. Sabyasachi Sarkar'
_publ_contact_author_phone       '0512 - 259 - 7386'
_publ_section_title
;
Selectivity of Thiolate Ligand and Preference of Substrate in Model
Reactions of Dissimilatory Nitrate Reductase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3393
_journal_page_last               3401
_journal_paper_doi               10.1021/ic7024268
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'Sodium Molybdate'
_chemical_formula_moiety         'C28 H20 Mo N4 P S5, C24 H20 P, C H2 Cl2'
_chemical_formula_sum            'C53 H42 Cl2 Mo N4 P2 S5'
_chemical_formula_weight         1124.04
_chemical_name_common            '[PPh4][Mo(PPh3)(SCH2CH3)(mnt)2].CH2Cl2'
_chemical_name_systematic
'Tetraphenylphosphonium bis(1,2-dicyanoethylenedithiolato) etanethiolato triphenylphosphinato molybdate (IV)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                113.494(5)
_cell_angle_beta                 93.162(5)
_cell_angle_gamma                91.779(5)
_cell_formula_units_Z            2
_cell_length_a                   12.645(5)
_cell_length_b                   14.499(5)
_cell_length_c                   16.709(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.2
_cell_volume                     2800.5(17)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, ORTEP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1580
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18763
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark Violet'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_crystal_recrystallization_method 'Dichloromethane, Petrolium ether'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                6389
_reflns_number_total             13509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024268-file003.cif
_cod_data_source_block           12jana_sol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304841
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 0.72297(4) 0.10441(3) 0.21904(3) 0.03776(16) Uani 1 1 d . . .
Cl1 Cl 0.3285(3) 0.0419(3) 0.2578(3) 0.1698(14) Uani 1 1 d . . .
Cl2 Cl 0.2770(5) 0.2469(5) 0.3382(3) 0.265(3) Uani 1 1 d . . .
S1 S 0.90205(13) 0.15926(11) 0.22368(9) 0.0461(4) Uani 1 1 d . . .
S2 S 0.73292(14) 0.05025(12) 0.06537(10) 0.0499(4) Uani 1 1 d . . .
S3 S 0.78708(13) 0.02287(11) 0.30752(10) 0.0460(4) Uani 1 1 d . . .
S4 S 0.59023(13) -0.02933(11) 0.17370(10) 0.0483(4) Uani 1 1 d . . .
S5 S 0.58277(13) 0.20548(11) 0.21068(10) 0.0502(4) Uani 1 1 d . . .
P1 P 0.74197(13) 0.25582(11) 0.36944(9) 0.0403(4) Uani 1 1 d . . .
P2 P 0.07357(14) 0.70874(11) 0.17028(10) 0.0444(4) Uani 1 1 d . . .
N1 N 1.1182(5) 0.1900(4) 0.0944(4) 0.0722(18) Uani 1 1 d . . .
N2 N 0.9029(6) 0.0497(4) -0.1084(4) 0.0716(18) Uani 1 1 d . . .
N3 N 0.7553(6) -0.1896(5) 0.3738(4) 0.090(2) Uani 1 1 d . . .
N4 N 0.4793(6) -0.2458(5) 0.2130(4) 0.081(2) Uani 1 1 d . . .
C1 C 0.9308(5) 0.1345(4) 0.1174(4) 0.0421(14) Uani 1 1 d . . .
C2 C 1.0341(6) 0.1651(4) 0.1031(4) 0.0495(16) Uani 1 1 d . . .
C3 C 0.8571(5) 0.0858(4) 0.0481(4) 0.0482(15) Uani 1 1 d . . .
C4 C 0.8815(5) 0.0642(4) -0.0397(4) 0.0479(15) Uani 1 1 d . . .
C5 C 0.7016(5) -0.0789(4) 0.2921(3) 0.0407(14) Uani 1 1 d . . .
C6 C 0.7274(6) -0.1412(5) 0.3365(4) 0.0612(19) Uani 1 1 d . . .
C7 C 0.6154(5) -0.1007(4) 0.2342(4) 0.0445(14) Uani 1 1 d . . .
C8 C 0.5410(5) -0.1826(5) 0.2220(4) 0.0531(17) Uani 1 1 d . . .
C9 C 0.4925(6) 0.1417(5) 0.1121(5) 0.069(2) Uani 1 1 d . . .
H9A H 0.5337 0.1119 0.0616 0.082 Uiso 1 1 calc R . .
H9B H 0.4508 0.0880 0.1183 0.082 Uiso 1 1 calc R . .
C10 C 0.4198(7) 0.2138(6) 0.0975(6) 0.093(3) Uani 1 1 d . . .
H10A H 0.3841 0.2482 0.1496 0.140 Uiso 1 1 calc R . .
H10B H 0.3684 0.1774 0.0498 0.140 Uiso 1 1 calc R . .
H10C H 0.4602 0.2619 0.0837 0.140 Uiso 1 1 calc R . .
C11 C 0.7143(5) 0.3783(4) 0.3668(4) 0.0449(14) Uani 1 1 d . . .
C12 C 0.6493(7) 0.4430(5) 0.4213(5) 0.077(2) Uani 1 1 d . . .
H12 H 0.6156 0.4250 0.4615 0.093 Uiso 1 1 calc R . .
C13 C 0.6321(8) 0.5345(6) 0.4185(7) 0.110(4) Uani 1 1 d . . .
H13 H 0.5873 0.5778 0.4566 0.132 Uiso 1 1 calc R . .
C14 C 0.6808(8) 0.5625(5) 0.3598(6) 0.090(3) Uani 1 1 d . . .
H14 H 0.6695 0.6248 0.3581 0.108 Uiso 1 1 calc R . .
C15 C 0.7458(7) 0.4983(5) 0.3038(5) 0.074(2) Uani 1 1 d . . .
H15 H 0.7781 0.5162 0.2630 0.088 Uiso 1 1 calc R . .
C16 C 0.7637(6) 0.4069(4) 0.3077(4) 0.0547(17) Uani 1 1 d . . .
H16 H 0.8094 0.3640 0.2702 0.066 Uiso 1 1 calc R . .
C17 C 0.6523(5) 0.2430(5) 0.4472(4) 0.0495(16) Uani 1 1 d . . .
C18 C 0.6682(6) 0.3034(6) 0.5356(4) 0.0656(19) Uani 1 1 d . . .
H18 H 0.7253 0.3508 0.5559 0.079 Uiso 1 1 calc R . .
C19 C 0.5997(8) 0.2939(8) 0.5942(5) 0.092(3) Uani 1 1 d . . .
H19 H 0.6112 0.3342 0.6536 0.110 Uiso 1 1 calc R . .
C20 C 0.5158(8) 0.2255(9) 0.5644(7) 0.104(4) Uani 1 1 d . . .
H20 H 0.4702 0.2189 0.6038 0.125 Uiso 1 1 calc R . .
C21 C 0.4970(7) 0.1645(8) 0.4748(7) 0.094(3) Uani 1 1 d . . .
H21 H 0.4388 0.1183 0.4549 0.112 Uiso 1 1 calc R . .
C22 C 0.5643(6) 0.1732(6) 0.4173(5) 0.070(2) Uani 1 1 d . . .
H22 H 0.5521 0.1329 0.3579 0.084 Uiso 1 1 calc R . .
C23 C 0.8709(5) 0.2768(4) 0.4295(3) 0.0429(14) Uani 1 1 d . . .
C24 C 0.9002(5) 0.2182(4) 0.4762(4) 0.0458(15) Uani 1 1 d . . .
H24 H 0.8505 0.1715 0.4795 0.055 Uiso 1 1 calc R . .
C25 C 0.9993(6) 0.2279(5) 0.5170(4) 0.0538(17) Uani 1 1 d . . .
H25 H 1.0165 0.1870 0.5462 0.065 Uiso 1 1 calc R . .
C26 C 1.0723(6) 0.2968(6) 0.5149(4) 0.069(2) Uani 1 1 d . . .
H26 H 1.1396 0.3031 0.5425 0.083 Uiso 1 1 calc R . .
C27 C 1.0471(6) 0.3571(6) 0.4722(5) 0.071(2) Uani 1 1 d . . .
H27 H 1.0977 0.4049 0.4717 0.085 Uiso 1 1 calc R . .
C28 C 0.9492(6) 0.3488(5) 0.4303(4) 0.0603(18) Uani 1 1 d . . .
H28 H 0.9339 0.3910 0.4020 0.072 Uiso 1 1 calc R . .
C29 C 0.1493(5) 0.7048(4) 0.0808(4) 0.0459(15) Uani 1 1 d . . .
C30 C 0.1078(6) 0.6588(5) -0.0022(4) 0.0575(18) Uani 1 1 d . . .
H30 H 0.0392 0.6296 -0.0138 0.069 Uiso 1 1 calc R . .
C31 C 0.1669(7) 0.6551(5) -0.0699(4) 0.067(2) Uani 1 1 d . . .
H31 H 0.1379 0.6222 -0.1272 0.081 Uiso 1 1 calc R . .
C32 C 0.2655(7) 0.6979(6) -0.0548(5) 0.070(2) Uani 1 1 d . . .
H32 H 0.3039 0.6961 -0.1013 0.084 Uiso 1 1 calc R . .
C33 C 0.3096(7) 0.7445(7) 0.0293(5) 0.092(3) Uani 1 1 d . . .
H33 H 0.3785 0.7732 0.0406 0.110 Uiso 1 1 calc R . .
C34 C 0.2500(6) 0.7481(6) 0.0970(5) 0.070(2) Uani 1 1 d . . .
H34 H 0.2788 0.7803 0.1545 0.084 Uiso 1 1 calc R . .
C35 C 0.1072(5) 0.8189(4) 0.2675(4) 0.0453(15) Uani 1 1 d . . .
C36 C 0.2012(6) 0.8246(5) 0.3184(4) 0.0606(18) Uani 1 1 d . . .
H36 H 0.2453 0.7710 0.3003 0.073 Uiso 1 1 calc R . .
C37 C 0.2298(7) 0.9075(5) 0.3945(5) 0.072(2) Uani 1 1 d . . .
H37 H 0.2907 0.9086 0.4287 0.086 Uiso 1 1 calc R . .
C38 C 0.1679(8) 0.9878(6) 0.4190(5) 0.082(2) Uani 1 1 d . . .
H38 H 0.1883 1.0453 0.4688 0.099 Uiso 1 1 calc R . .
C39 C 0.0771(8) 0.9845(6) 0.3715(5) 0.095(3) Uani 1 1 d . . .
H39 H 0.0344 1.0391 0.3905 0.114 Uiso 1 1 calc R . .
C40 C 0.0447(6) 0.8985(5) 0.2922(4) 0.0637(19) Uani 1 1 d . . .
H40 H -0.0171 0.8976 0.2590 0.076 Uiso 1 1 calc R . .
C41 C 0.0991(5) 0.6015(4) 0.1960(4) 0.0458(15) Uani 1 1 d . . .
C42 C 0.1459(7) 0.5198(5) 0.1397(5) 0.075(2) Uani 1 1 d . . .
H42 H 0.1688 0.5189 0.0875 0.090 Uiso 1 1 calc R . .
C43 C 0.1587(9) 0.4379(6) 0.1618(6) 0.106(3) Uani 1 1 d . . .
H43 H 0.1907 0.3819 0.1239 0.127 Uiso 1 1 calc R . .
C44 C 0.1249(8) 0.4379(6) 0.2386(6) 0.096(3) Uani 1 1 d . . .
H44 H 0.1341 0.3823 0.2523 0.115 Uiso 1 1 calc R . .
C45 C 0.0794(9) 0.5175(5) 0.2930(5) 0.094(3) Uani 1 1 d . . .
H45 H 0.0566 0.5174 0.3450 0.113 Uiso 1 1 calc R . .
C46 C 0.0652(7) 0.6009(5) 0.2734(4) 0.068(2) Uani 1 1 d . . .
H46 H 0.0329 0.6564 0.3120 0.082 Uiso 1 1 calc R . .
C47 C -0.0644(5) 0.7041(4) 0.1352(3) 0.0439(14) Uani 1 1 d . . .
C48 C -0.1348(6) 0.6319(5) 0.1392(4) 0.0638(19) Uani 1 1 d . . .
H48 H -0.1126 0.5864 0.1622 0.077 Uiso 1 1 calc R . .
C49 C -0.2417(7) 0.6286(7) 0.1075(6) 0.090(3) Uani 1 1 d . . .
H49 H -0.2894 0.5778 0.1063 0.108 Uiso 1 1 calc R . .
C50 C -0.2748(6) 0.6995(6) 0.0790(4) 0.067(2) Uani 1 1 d . . .
H50 H -0.3463 0.6998 0.0629 0.081 Uiso 1 1 calc R . .
C51 C -0.2048(6) 0.7701(6) 0.0735(4) 0.0623(18) Uani 1 1 d . . .
H51 H -0.2271 0.8149 0.0497 0.075 Uiso 1 1 calc R . .
C52 C -0.0995(6) 0.7738(5) 0.1044(4) 0.0538(17) Uani 1 1 d . . .
H52 H -0.0522 0.8241 0.1042 0.065 Uiso 1 1 calc R . .
C53 C 0.2450(13) 0.1383(11) 0.2694(11) 0.190(6) Uani 1 1 d . . .
H53A H 0.2347 0.1419 0.2128 0.228 Uiso 1 1 calc R . .
H53B H 0.1766 0.1187 0.2831 0.228 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Mo1 S1 85.33(6) . . ?
S3 Mo1 S5 139.67(6) . . ?
S1 Mo1 S5 121.16(6) . . ?
S3 Mo1 S4 82.24(6) . . ?
S1 Mo1 S4 149.23(6) . . ?
S5 Mo1 S4 85.34(6) . . ?
S3 Mo1 S2 127.10(6) . . ?
S1 Mo1 S2 83.14(6) . . ?
S5 Mo1 S2 88.56(6) . . ?
S4 Mo1 S2 82.18(6) . . ?
S3 Mo1 P1 80.31(6) . . ?
S1 Mo1 P1 79.21(5) . . ?
S5 Mo1 P1 76.30(6) . . ?
S4 Mo1 P1 125.72(6) . . ?
S2 Mo1 P1 145.93(5) . . ?
C1 S1 Mo1 107.2(2) . . ?
C3 S2 Mo1 107.6(2) . . ?
C5 S3 Mo1 109.11(19) . . ?
C7 S4 Mo1 107.6(2) . . ?
C9 S5 Mo1 112.1(3) . . ?
C23 P1 C17 102.5(3) . . ?
C23 P1 C11 104.6(3) . . ?
C17 P1 C11 104.3(3) . . ?
C23 P1 Mo1 115.78(19) . . ?
C17 P1 Mo1 113.0(2) . . ?
C11 P1 Mo1 115.19(19) . . ?
C35 P2 C47 110.5(3) . . ?
C35 P2 C29 112.3(3) . . ?
C47 P2 C29 107.2(3) . . ?
C35 P2 C41 107.2(3) . . ?
C47 P2 C41 109.7(3) . . ?
C29 P2 C41 110.0(3) . . ?
C3 C1 C2 120.7(5) . . ?
C3 C1 S1 121.3(5) . . ?
C2 C1 S1 118.1(4) . . ?
N1 C2 C1 177.7(7) . . ?
C1 C3 C4 121.2(6) . . ?
C1 C3 S2 120.6(5) . . ?
C4 C3 S2 118.2(5) . . ?
N2 C4 C3 177.8(7) . . ?
C7 C5 C6 121.7(5) . . ?
C7 C5 S3 119.6(4) . . ?
C6 C5 S3 118.6(4) . . ?
N3 C6 C5 175.5(8) . . ?
C5 C7 C8 121.0(5) . . ?
C5 C7 S4 121.3(4) . . ?
C8 C7 S4 117.7(4) . . ?
N4 C8 C7 177.8(8) . . ?
C10 C9 S5 111.2(5) . . ?
C10 C9 H9A 109.4 . . ?
S5 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
S5 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.3(6) . . ?
C12 C11 P1 123.1(5) . . ?
C16 C11 P1 118.6(5) . . ?
C11 C12 C13 121.3(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 119.0(6) . . ?
C18 C17 P1 120.8(5) . . ?
C22 C17 P1 120.2(5) . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.6(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 120.3(8) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C28 115.6(6) . . ?
C24 C23 P1 121.1(5) . . ?
C28 C23 P1 123.3(5) . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 121.3(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 120.8(6) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 119.5(6) . . ?
C30 C29 P2 120.5(5) . . ?
C34 C29 P2 120.0(5) . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 121.1(7) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.8(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 118.9(8) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 120.7(7) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C40 C35 C36 119.1(6) . . ?
C40 C35 P2 121.2(5) . . ?
C36 C35 P2 119.6(5) . . ?
C37 C36 C35 121.7(7) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 119.2(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 121.6(8) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 117.9(7) . . ?
C35 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C42 C41 C46 119.6(6) . . ?
C42 C41 P2 121.7(5) . . ?
C46 C41 P2 118.6(5) . . ?
C41 C42 C43 118.7(7) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 121.4(8) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.8(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 119.9(7) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C52 119.9(6) . . ?
C48 C47 P2 120.6(5) . . ?
C52 C47 P2 119.5(5) . . ?
C47 C48 C49 118.6(6) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 120.2(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 121.2(7) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 118.7(7) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C47 C52 C51 121.1(6) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
Cl2 C53 Cl1 119.5(10) . . ?
Cl2 C53 H53A 107.4 . . ?
Cl1 C53 H53A 107.4 . . ?
Cl2 C53 H53B 107.4 . . ?
Cl1 C53 H53B 107.4 . . ?
H53A C53 H53B 107.0 . . ?
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 S3 2.3583(16) . ?
Mo1 S1 2.3635(18) . ?
Mo1 S5 2.3678(18) . ?
Mo1 S4 2.3744(17) . ?
Mo1 S2 2.3789(17) . ?
Mo1 P1 2.5873(17) . ?
Cl1 C53 1.734(14) . ?
Cl2 C53 1.558(14) . ?
S1 C1 1.728(6) . ?
S2 C3 1.713(7) . ?
S3 C5 1.726(6) . ?
S4 C7 1.735(6) . ?
S5 C9 1.840(6) . ?
P1 C23 1.817(6) . ?
P1 C17 1.829(6) . ?
P1 C11 1.838(6) . ?
P2 C35 1.784(6) . ?
P2 C47 1.799(7) . ?
P2 C29 1.803(6) . ?
P2 C41 1.805(6) . ?
N1 C2 1.149(8) . ?
N2 C4 1.132(7) . ?
N3 C6 1.161(8) . ?
N4 C8 1.142(7) . ?
C1 C3 1.377(8) . ?
C1 C2 1.428(9) . ?
C3 C4 1.426(8) . ?
C5 C7 1.357(8) . ?
C5 C6 1.413(8) . ?
C7 C8 1.434(8) . ?
C9 C10 1.494(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.355(9) . ?
C11 C16 1.385(8) . ?
C12 C13 1.370(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.384(9) . ?
C17 C22 1.407(9) . ?
C18 C19 1.386(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.409(7) . ?
C23 C28 1.411(8) . ?
C24 C25 1.369(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.342(8) . ?
C29 C34 1.366(9) . ?
C30 C31 1.374(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.341(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.356(8) . ?
C35 C36 1.403(8) . ?
C36 C37 1.377(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.359(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.347(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.438(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.361(9) . ?
C41 C46 1.388(8) . ?
C42 C43 1.388(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.323(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.377(8) . ?
C47 C52 1.379(8) . ?
C48 C49 1.416(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.363(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.367(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.393(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
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
1 0.500 0.500 0.000 235.3 31.8
