# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2334360'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C12 H10 I), 0.14(I), Mo8 O26, 2(C3 H7 N O)'
_chemical_formula_sum            'C54 H54 I4 Mo8 N2 O28'
_chemical_formula_weight         2454.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7533(3)
_cell_length_b                   12.7583(3)
_cell_length_c                   13.1803(3)
_cell_angle_alpha                69.875(2)
_cell_angle_beta                 64.408(2)
_cell_angle_gamma                68.367(2)
_cell_volume                     1753.71(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8010
_cell_measurement_theta_min      2.7600
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.049
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6488
_reflns_number_total             7792
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.451
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+4.4419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: I1B(0.93) I1C(0.07)
2.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C6A(H6A), C5A(H5A),
 C4A(H4A), C3A(H3A), C2A(H2A), C12B(H12B), C11B(H11B), C10B(H10B), C9B(H9B),
 C8B(H8B), C6B(H6B), C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C1S(H1S)
2.b Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.36315(3) 0.58906(3) 0.64724(2) 0.02450(8) Uani 1 1 d . . . . .
C7A C 0.1903(4) 0.5651(4) 0.7015(4) 0.0231(9) Uani 1 1 d . . . . .
C12A C 0.1137(4) 0.5720(5) 0.8123(4) 0.0318(11) Uani 1 1 d . . . . .
H12A H 0.136193 0.590089 0.862970 0.038 Uiso 1 1 calc R U . . .
C11A C 0.0019(5) 0.5514(5) 0.8477(5) 0.0419(14) Uani 1 1 d . . . . .
H11A H -0.053399 0.556128 0.923576 0.050 Uiso 1 1 calc R U . . .
C10A C -0.0292(5) 0.5247(5) 0.7748(5) 0.0446(14) Uani 1 1 d . . . . .
H10A H -0.106092 0.511365 0.800294 0.053 Uiso 1 1 calc R U . . .
C9A C 0.0496(5) 0.5168(5) 0.6642(5) 0.0382(13) Uani 1 1 d . . . . .
H9A H 0.027279 0.496951 0.614590 0.046 Uiso 1 1 calc R U . . .
C8A C 0.1619(5) 0.5379(4) 0.6253(4) 0.0310(11) Uani 1 1 d . . . . .
H8A H 0.216857 0.533759 0.549206 0.037 Uiso 1 1 calc R U . . .
C1A C 0.3415(4) 0.7463(4) 0.5273(4) 0.0243(9) Uani 1 1 d . . . . .
C6A C 0.3735(4) 0.7462(4) 0.4137(4) 0.0281(10) Uani 1 1 d . . . . .
H6A H 0.401512 0.675688 0.389426 0.034 Uiso 1 1 calc R U . . .
C5A C 0.3640(5) 0.8518(4) 0.3351(4) 0.0325(11) Uani 1 1 d . . . . .
H5A H 0.383649 0.854167 0.256262 0.039 Uiso 1 1 calc R U . . .
C4A C 0.3263(5) 0.9520(4) 0.3712(5) 0.0378(12) Uani 1 1 d . . . . .
H4A H 0.321219 1.023960 0.316983 0.045 Uiso 1 1 calc R U . . .
C3A C 0.2954(6) 0.9495(5) 0.4864(5) 0.0455(14) Uani 1 1 d . . . . .
H3A H 0.269036 1.019918 0.510521 0.055 Uiso 1 1 calc R U . . .
C2A C 0.3026(5) 0.8473(5) 0.5653(5) 0.0387(12) Uani 1 1 d . . . . .
H2A H 0.281379 0.845248 0.644353 0.046 Uiso 1 1 calc R U . . .
I1B I 0.75550(3) 0.87245(3) 0.93428(3) 0.03354(9) Uani 0.93 1 d . . P A 2
C7B C 0.6967(5) 0.8734(4) 1.1112(5) 0.0334(11) Uani 1 1 d . . . A 2
C12B C 0.7246(5) 0.7700(4) 1.1867(5) 0.0394(13) Uani 1 1 d . . . A 2
H12B H 0.766530 0.700206 1.160192 0.047 Uiso 1 1 calc R U . A 2
C11B C 0.6905(5) 0.7701(5) 1.3006(5) 0.0405(13) Uani 1 1 d . . . A 2
H11B H 0.706722 0.699619 1.354163 0.049 Uiso 1 1 calc R U . A 2
C10B C 0.6326(5) 0.8726(5) 1.3376(5) 0.0382(12) Uani 1 1 d . . . A 2
H10B H 0.610926 0.872479 1.416275 0.046 Uiso 1 1 calc R U . A 2
C9B C 0.6061(5) 0.9746(5) 1.2616(5) 0.0384(12) Uani 1 1 d . . . A 2
H9B H 0.566903 1.044412 1.288239 0.046 Uiso 1 1 calc R U . A 2
C8B C 0.6358(5) 0.9774(4) 1.1461(5) 0.0350(12) Uani 1 1 d . . . A 2
H8B H 0.615344 1.047263 1.093599 0.042 Uiso 1 1 calc R U . A 2
C1B C 0.8918(4) 0.9537(5) 0.8877(4) 0.0325(11) Uani 1 1 d . . . . .
C6B C 0.8613(5) 1.0728(5) 0.8643(5) 0.0359(12) Uani 1 1 d . . . . .
H6B H 0.782232 1.116988 0.866516 0.043 Uiso 1 1 calc R U . . .
C5B C 0.9507(5) 1.1258(5) 0.8373(5) 0.0409(13) Uani 1 1 d . . . . .
H5B H 0.932638 1.207693 0.821368 0.049 Uiso 1 1 calc R U . . .
C4B C 1.0649(5) 1.0605(5) 0.8335(5) 0.0402(13) Uani 1 1 d . . . . .
H4B H 1.125430 1.097778 0.813971 0.048 Uiso 1 1 calc R U . . .
C3B C 1.0924(5) 0.9417(5) 0.8576(5) 0.0403(13) Uani 1 1 d . . . . .
H3B H 1.171385 0.897532 0.855859 0.048 Uiso 1 1 calc R U . . .
C2B C 1.0050(5) 0.8858(5) 0.8847(5) 0.0385(12) Uani 1 1 d . . . . .
H2B H 1.023088 0.803899 0.900333 0.046 Uiso 1 1 calc R U . . .
I1C I 0.5905(5) 0.8360(4) 1.4838(4) 0.0374(11) Uiso 0.07 1 d . . P B 1
Mo1 Mo 0.48210(3) 0.33788(3) 0.90646(3) 0.01893(9) Uani 1 1 d . . . . .
Mo2 Mo 0.69845(3) 0.45756(3) 0.71322(3) 0.02054(9) Uani 1 1 d . . . . .
Mo3 Mo 0.56050(3) 0.69095(3) 0.81372(3) 0.01970(9) Uani 1 1 d . . . . .
Mo4 Mo 0.35016(3) 0.57332(3) 1.00011(3) 0.01692(8) Uani 1 1 d . . . . .
O2 O 0.6178(3) 0.5127(3) 0.6223(3) 0.0252(7) Uani 1 1 d . . . . .
O3 O 0.4764(3) 0.7419(3) 0.7271(3) 0.0270(7) Uani 1 1 d . . . . .
O4 O 0.2700(3) 0.6309(3) 0.9113(3) 0.0244(7) Uani 1 1 d . . . . .
O1 O 0.3980(3) 0.3980(3) 0.8185(3) 0.0253(7) Uani 1 1 d . . . . .
O7 O 0.8412(3) 0.4053(3) 0.6279(3) 0.0299(7) Uani 1 1 d . . . . .
O8 O 0.7047(3) 0.6001(3) 0.7253(3) 0.0231(7) Uani 1 1 d . . . . .
O9 O 0.6076(3) 0.8052(3) 0.8003(3) 0.0271(7) Uani 1 1 d . . . . .
O10 O 0.4257(3) 0.6956(2) 0.9651(2) 0.0196(6) Uani 1 1 d . . . . .
O11 O 0.2443(3) 0.6009(3) 1.1340(3) 0.0207(6) Uani 1 1 d . . . . .
O12 O 0.3589(3) 0.4097(2) 1.0374(2) 0.0188(6) Uani 1 1 d . . . . .
O5 O 0.4720(3) 0.1983(3) 0.9577(3) 0.0259(7) Uani 1 1 d . . . . .
O13 O 0.5235(2) 0.5106(2) 0.8837(2) 0.0189(6) Uani 1 1 d . . . . .
O6 O 0.6397(3) 0.3214(3) 0.7972(3) 0.0217(6) Uani 1 1 d . . . . .
O1S O 0.9078(4) 0.8502(4) 0.7065(4) 0.0495(10) Uani 1 1 d . . . . .
N1S N 0.9353(4) 0.8032(4) 0.5445(4) 0.0351(10) Uani 1 1 d . . . . .
C1S C 0.8832(5) 0.8035(5) 0.6556(5) 0.0407(13) Uani 1 1 d . . . . .
H1S H 0.821603 0.764156 0.699537 0.049 Uiso 1 1 calc R U . . .
C3S C 0.8939(5) 0.7503(5) 0.4915(5) 0.0434(14) Uani 1 1 d . . . . .
H3SA H 0.961526 0.691636 0.453816 0.065 Uiso 1 1 calc R U . . .
H3SB H 0.861780 0.809821 0.434093 0.065 Uiso 1 1 calc R U . . .
H3SC H 0.830646 0.713917 0.550990 0.065 Uiso 1 1 calc R U . . .
C2S C 1.0353(5) 0.8555(5) 0.4702(5) 0.0489(16) Uani 1 1 d . . . . .
H2SA H 1.101987 0.799708 0.427692 0.073 Uiso 1 1 calc R U . . .
H2SB H 1.062135 0.877436 0.517552 0.073 Uiso 1 1 calc R U . . .
H2SC H 1.008854 0.924336 0.415604 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1A C7A 2.109(4) . ?
I1A C1A 2.095(5) . ?
C7A C12A 1.374(7) . ?
C7A C8A 1.381(6) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.392(7) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.360(8) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.380(8) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.393(7) . ?
C8A H8A 0.9500 . ?
C1A C6A 1.371(7) . ?
C1A C2A 1.383(7) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.390(7) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.363(7) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.386(8) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.361(8) . ?
C2A H2A 0.9500 . ?
I1B C7B 2.121(5) . ?
I1B C1B 2.108(4) . ?
C7B C12B 1.384(8) . ?
C7B C8B 1.388(7) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.371(8) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.382(8) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.371(8) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.391(8) . ?
C8B H8B 0.9500 . ?
C1B C6B 1.378(7) . ?
C1B C2B 1.374(7) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.391(7) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.374(8) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.377(8) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.395(7) . ?
C2B H2B 0.9500 . ?
Mo1 O1 1.714(3) . ?
Mo1 O10 2.299(3) 2_667 ?
Mo1 O12 1.992(3) . ?
Mo1 O5 1.706(3) . ?
Mo1 O13 2.343(3) . ?
Mo1 O6 1.885(3) . ?
Mo2 O2 1.715(3) . ?
Mo2 O7 1.696(3) . ?
Mo2 O8 1.912(3) . ?
Mo2 O11 2.232(3) 2_667 ?
Mo2 O13 2.467(3) . ?
Mo2 O6 1.930(3) . ?
Mo3 Mo4 3.1972(5) . ?
Mo3 O3 1.706(3) . ?
Mo3 O8 1.895(3) . ?
Mo3 O9 1.701(3) . ?
Mo3 O10 1.995(3) . ?
Mo3 O12 2.364(3) 2_667 ?
Mo3 O13 2.309(3) . ?
Mo4 O4 1.686(3) . ?
Mo4 O10 1.951(3) . ?
Mo4 O11 1.755(3) . ?
Mo4 O12 1.945(3) . ?
Mo4 O13 2.119(3) . ?
Mo4 O13 2.413(3) 2_667 ?
O1S C1S 1.224(7) . ?
N1S C1S 1.321(7) . ?
N1S C3S 1.459(7) . ?
N1S C2S 1.459(6) . ?
C1S H1S 0.9500 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

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
C1A I1A C7A 98.54(17) . . ?
C12A C7A I1A 118.6(3) . . ?
C12A C7A C8A 123.2(4) . . ?
C8A C7A I1A 118.1(3) . . ?
C7A C12A H12A 121.2 . . ?
C7A C12A C11A 117.6(4) . . ?
C11A C12A H12A 121.2 . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A C12A 120.8(5) . . ?
C10A C11A H11A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C11A C10A C9A 120.8(5) . . ?
C9A C10A H10A 119.6 . . ?
C10A C9A H9A 119.9 . . ?
C10A C9A C8A 120.1(5) . . ?
C8A C9A H9A 119.9 . . ?
C7A C8A C9A 117.5(5) . . ?
C7A C8A H8A 121.2 . . ?
C9A C8A H8A 121.2 . . ?
C6A C1A I1A 119.6(3) . . ?
C6A C1A C2A 122.3(5) . . ?
C2A C1A I1A 117.9(4) . . ?
C1A C6A H6A 120.8 . . ?
C1A C6A C5A 118.4(4) . . ?
C5A C6A H6A 120.8 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(5) . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 119.8 . . ?
C5A C4A C3A 120.4(5) . . ?
C3A C4A H4A 119.8 . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A C4A 120.7(5) . . ?
C2A C3A H3A 119.7 . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A C1A 118.2(5) . . ?
C3A C2A H2A 120.9 . . ?
C1B I1B C7B 92.85(19) . . ?
C12B C7B I1B 118.2(4) . . ?
C12B C7B C8B 122.6(5) . . ?
C8B C7B I1B 119.2(4) . . ?
C7B C12B H12B 120.6 . . ?
C11B C12B C7B 118.7(5) . . ?
C11B C12B H12B 120.6 . . ?
C12B C11B H11B 119.9 . . ?
C12B C11B C10B 120.1(5) . . ?
C10B C11B H11B 119.9 . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B C11B 120.4(5) . . ?
C9B C10B H10B 119.8 . . ?
C10B C9B H9B 119.5 . . ?
C10B C9B C8B 121.1(5) . . ?
C8B C9B H9B 119.5 . . ?
C7B C8B C9B 117.0(5) . . ?
C7B C8B H8B 121.5 . . ?
C9B C8B H8B 121.5 . . ?
C6B C1B I1B 117.8(4) . . ?
C2B C1B I1B 118.6(4) . . ?
C2B C1B C6B 123.6(5) . . ?
C1B C6B H6B 121.3 . . ?
C1B C6B C5B 117.5(5) . . ?
C5B C6B H6B 121.3 . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B C6B 120.5(5) . . ?
C4B C5B H5B 119.8 . . ?
C5B C4B H4B 119.7 . . ?
C5B C4B C3B 120.6(5) . . ?
C3B C4B H4B 119.7 . . ?
C4B C3B H3B 119.8 . . ?
C4B C3B C2B 120.4(5) . . ?
C2B C3B H3B 119.8 . . ?
C1B C2B C3B 117.5(5) . . ?
C1B C2B H2B 121.3 . . ?
C3B C2B H2B 121.3 . . ?
O1 Mo1 O10 165.00(12) . 2_667 ?
O1 Mo1 O12 95.74(14) . . ?
O1 Mo1 O13 94.76(12) . . ?
O1 Mo1 O6 101.28(14) . . ?
O10 Mo1 O13 72.67(10) 2_667 . ?
O12 Mo1 O10 73.03(11) . 2_667 ?
O12 Mo1 O13 72.75(10) . . ?
O5 Mo1 O1 103.91(15) . . ?
O5 Mo1 O10 88.34(13) . 2_667 ?
O5 Mo1 O12 101.44(13) . . ?
O5 Mo1 O13 161.00(13) . . ?
O5 Mo1 O6 101.97(14) . . ?
O6 Mo1 O10 84.25(12) . 2_667 ?
O6 Mo1 O12 146.66(12) . . ?
O6 Mo1 O13 77.41(11) . . ?
O2 Mo2 O8 98.50(14) . . ?
O2 Mo2 O11 164.89(13) . 2_667 ?
O2 Mo2 O13 94.53(12) . . ?
O2 Mo2 O6 97.52(14) . . ?
O7 Mo2 O2 104.13(15) . . ?
O7 Mo2 O8 102.45(14) . . ?
O7 Mo2 O11 90.95(14) . 2_667 ?
O7 Mo2 O13 161.34(13) . . ?
O7 Mo2 O6 103.79(15) . . ?
O8 Mo2 O11 78.81(12) . 2_667 ?
O8 Mo2 O13 73.98(11) . . ?
O8 Mo2 O6 144.73(12) . . ?
O11 Mo2 O13 70.40(10) 2_667 . ?
O6 Mo2 O11 77.60(12) . 2_667 ?
O6 Mo2 O13 73.59(11) . . ?
O3 Mo3 Mo4 86.09(10) . . ?
O3 Mo3 O8 101.94(15) . . ?
O3 Mo3 O10 98.17(14) . . ?
O3 Mo3 O12 165.00(12) . 2_667 ?
O3 Mo3 O13 94.80(12) . . ?
O8 Mo3 Mo4 119.73(9) . . ?
O8 Mo3 O10 146.42(12) . . ?
O8 Mo3 O12 82.89(12) . 2_667 ?
O8 Mo3 O13 78.25(11) . . ?
O9 Mo3 Mo4 134.94(11) . . ?
O9 Mo3 O3 105.09(15) . . ?
O9 Mo3 O8 100.80(14) . . ?
O9 Mo3 O10 99.55(13) . . ?
O9 Mo3 O12 87.70(13) . 2_667 ?
O9 Mo3 O13 159.77(13) . . ?
O10 Mo3 Mo4 35.41(8) . . ?
O10 Mo3 O12 71.52(11) . 2_667 ?
O10 Mo3 O13 73.48(11) . . ?
O12 Mo3 Mo4 79.25(7) 2_667 . ?
O13 Mo3 Mo4 41.48(7) . . ?
O13 Mo3 O12 72.09(10) . 2_667 ?
O4 Mo4 Mo3 91.07(10) . . ?
O4 Mo4 O10 101.47(13) . . ?
O4 Mo4 O11 104.03(15) . . ?
O4 Mo4 O12 102.58(13) . . ?
O4 Mo4 O13 100.60(13) . . ?
O4 Mo4 O13 176.30(13) . 2_667 ?
O10 Mo4 Mo3 36.35(8) . . ?
O10 Mo4 O13 78.81(11) . . ?
O10 Mo4 O13 77.36(11) . 2_667 ?
O11 Mo4 Mo3 131.76(9) . . ?
O11 Mo4 O10 95.43(12) . . ?
O11 Mo4 O12 96.30(13) . . ?
O11 Mo4 O13 155.36(13) . . ?
O11 Mo4 O13 79.62(12) . 2_667 ?
O12 Mo4 Mo3 125.09(9) . . ?
O12 Mo4 O10 149.73(12) . . ?
O12 Mo4 O13 78.93(11) . . ?
O12 Mo4 O13 77.46(11) . 2_667 ?
O13 Mo4 Mo3 85.94(6) 2_667 . ?
O13 Mo4 Mo3 46.19(7) . . ?
O13 Mo4 O13 75.75(12) . 2_667 ?
Mo3 O8 Mo2 117.18(14) . . ?
Mo3 O10 Mo1 104.21(12) . 2_667 ?
Mo4 O10 Mo1 111.67(13) . 2_667 ?
Mo4 O10 Mo3 108.24(13) . . ?
Mo4 O11 Mo2 119.78(15) . 2_667 ?
Mo1 O12 Mo3 101.98(12) . 2_667 ?
Mo4 O12 Mo1 110.05(13) . . ?
Mo4 O12 Mo3 110.39(12) . 2_667 ?
Mo1 O13 Mo2 86.10(9) . . ?
Mo1 O13 Mo4 95.53(10) . 2_667 ?
Mo3 O13 Mo1 164.71(14) . . ?
Mo3 O13 Mo2 85.66(9) . . ?
Mo3 O13 Mo4 97.35(10) . 2_667 ?
Mo4 O13 Mo1 92.45(10) . . ?
Mo4 O13 Mo2 90.20(9) 2_667 . ?
Mo4 O13 Mo2 165.55(15) . . ?
Mo4 O13 Mo3 92.33(11) . . ?
Mo4 O13 Mo4 104.25(12) . 2_667 ?
Mo1 O6 Mo2 118.86(15) . . ?
C1S N1S C3S 120.7(4) . . ?
C1S N1S C2S 121.8(5) . . ?
C3S N1S C2S 117.4(4) . . ?
O1S C1S N1S 125.5(5) . . ?
O1S C1S H1S 117.3 . . ?
N1S C1S H1S 117.3 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Xy_DMF
_database_code_depnum_ccdc_archive 'CCDC 2334361'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H10 O, 2(C16 H18 I), 2(C16 H36 N), Mo8 O26'
_chemical_formula_sum            'C68 H118 I2 Mo8 N2 O27'
_chemical_formula_weight         2416.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9198(3)
_cell_length_b                   19.5787(4)
_cell_length_c                   14.9460(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.520(2)
_cell_angle_gamma                90
_cell_volume                     4607.09(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8990
_cell_measurement_theta_min      2.5180
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.191
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9065
_reflns_number_total             10435
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.522
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+8.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
 H2SC(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
 O1S(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C13B(H13A,H13B),
 C14B(H14A,H14B), C15B(H15A,H15B), C9B(H9BA,H9BB), C10B(H10A,H10B), C11B(H11A,
 H11B)
2.b Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C16A(H16D,H16E,H16F), C15A(H15C,
 H15D,H15E), C13A(H13C,H13D,H13E), C14A(H14C,H14D,H14E), C4B(H4BA,H4BB,H4BC),
 C8B(H8BA,H8BB,H8BC), C16B(H16A,H16B,H16C), C12B(H12A,H12B,H12C)
2.c Aromatic/amide H refined with riding coordinates:
 C11A(H11C), C10A(H10C), C8A(H8A), C3A(H3A), C4A(H4A), C6A(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C -0.0226(9) 0.3995(6) 0.0971(8) 0.075(3) Uani 0.5 1 d . . P . .
H1SA H -0.040275 0.441587 0.062628 0.090 Uiso 0.5 1 calc R U P . .
H1SB H -0.008159 0.412556 0.161595 0.090 Uiso 0.5 1 calc R U P . .
C2S C -0.0919(8) 0.3546(6) 0.0887(8) 0.068(3) Uiso 0.5 1 d . . P . .
H2SA H -0.139860 0.376805 0.111084 0.103 Uiso 0.5 1 calc R U P . .
H2SB H -0.108212 0.342345 0.024887 0.103 Uiso 0.5 1 calc R U P . .
H2SC H -0.076016 0.313241 0.124102 0.103 Uiso 0.5 1 calc R U P . .
C3S C 0.1163(12) 0.4094(8) 0.0793(12) 0.109(6) Uani 0.5 1 d . . P . .
H3SA H 0.107373 0.451640 0.042816 0.131 Uiso 0.5 1 calc R U P . .
H3SB H 0.129761 0.423237 0.143534 0.131 Uiso 0.5 1 calc R U P . .
C4S C 0.1812(13) 0.3783(10) 0.0574(13) 0.128(6) Uiso 0.5 1 d . . P . .
H4SA H 0.230730 0.408549 0.067715 0.192 Uiso 0.5 1 calc R U P . .
H4SB H 0.192446 0.337067 0.094391 0.192 Uiso 0.5 1 calc R U P . .
H4SC H 0.169980 0.365570 -0.006678 0.192 Uiso 0.5 1 calc R U P . .
C7A C 0.0728(2) 0.60822(17) 0.5576(2) 0.0216(7) Uani 1 1 d . . . . .
C12A C 0.0471(2) 0.55656(17) 0.6116(2) 0.0213(7) Uani 1 1 d . . . . .
C16A C 0.1066(2) 0.5206(2) 0.6834(3) 0.0326(8) Uani 1 1 d . . . . .
H16D H 0.075157 0.486281 0.712868 0.049 Uiso 1 1 calc R U . . .
H16E H 0.151504 0.498078 0.655937 0.049 Uiso 1 1 calc R U . . .
H16F H 0.132080 0.553812 0.728475 0.049 Uiso 1 1 calc R U . . .
C11A C -0.0391(2) 0.53934(18) 0.5936(2) 0.0252(7) Uani 1 1 d . . . . .
H11C H -0.060296 0.504264 0.628041 0.030 Uiso 1 1 calc R U . . .
C10A C -0.0943(2) 0.57206(17) 0.5269(2) 0.0240(7) Uani 1 1 d . . . . .
H10C H -0.152368 0.558803 0.516582 0.029 Uiso 1 1 calc R U . . .
C9A C -0.0669(2) 0.62368(18) 0.4748(2) 0.0252(7) Uani 1 1 d . . . . .
C15A C -0.1278(2) 0.6603(2) 0.4031(3) 0.0356(9) Uani 1 1 d . . . . .
H15C H -0.096775 0.694894 0.373649 0.053 Uiso 1 1 calc R U . . .
H15D H -0.153478 0.627253 0.357919 0.053 Uiso 1 1 calc R U . . .
H15E H -0.172400 0.682432 0.431372 0.053 Uiso 1 1 calc R U . . .
C8A C 0.0186(2) 0.64153(17) 0.4902(2) 0.0234(7) Uani 1 1 d . . . . .
H8A H 0.039625 0.676178 0.454946 0.028 Uiso 1 1 calc R U . . .
C1A C 0.1882(2) 0.71212(19) 0.6774(3) 0.0295(8) Uani 1 1 d . . . . .
C2A C 0.2477(2) 0.7116(2) 0.7559(3) 0.0339(9) Uani 1 1 d . . . . .
C13A C 0.3214(3) 0.6645(2) 0.7710(3) 0.0465(11) Uani 1 1 d . . . . .
H13C H 0.354309 0.673295 0.830647 0.070 Uiso 1 1 calc R U . . .
H13D H 0.301138 0.617140 0.768251 0.070 Uiso 1 1 calc R U . . .
H13E H 0.357450 0.671853 0.724136 0.070 Uiso 1 1 calc R U . . .
C3A C 0.2348(3) 0.7609(2) 0.8198(3) 0.0453(11) Uani 1 1 d . . . . .
H3A H 0.271665 0.761958 0.875965 0.054 Uiso 1 1 calc R U . . .
C4A C 0.1701(3) 0.8083(2) 0.8039(3) 0.0510(13) Uani 1 1 d . . . . .
H4A H 0.163785 0.841070 0.849281 0.061 Uiso 1 1 calc R U . . .
C14A C 0.0479(4) 0.8650(3) 0.7066(5) 0.0785(19) Uani 1 1 d . . . . .
H14C H 0.013784 0.858178 0.647126 0.118 Uiso 1 1 calc R U . . .
H14D H 0.010898 0.863257 0.753495 0.118 Uiso 1 1 calc R U . . .
H14E H 0.076025 0.909562 0.708285 0.118 Uiso 1 1 calc R U . . .
C5A C 0.1141(3) 0.8093(2) 0.7236(4) 0.0487(12) Uani 1 1 d . . . . .
C6A C 0.1232(3) 0.7596(2) 0.6596(3) 0.0382(9) Uani 1 1 d . . . . .
H6A H 0.085400 0.758160 0.604139 0.046 Uiso 1 1 calc R U . . .
C1B C 0.3608(2) 0.14758(17) 0.2743(2) 0.0252(7) Uani 1 1 d . . . . .
H1BA H 0.304602 0.149632 0.235799 0.030 Uiso 1 1 calc R U . . .
H1BB H 0.400777 0.125550 0.238420 0.030 Uiso 1 1 calc R U . . .
C2B C 0.3532(3) 0.1030(2) 0.3557(3) 0.0378(9) Uani 1 1 d . . . . .
H2BA H 0.410737 0.090920 0.386405 0.045 Uiso 1 1 calc R U . . .
H2BB H 0.324111 0.128829 0.399068 0.045 Uiso 1 1 calc R U . . .
C3B C 0.3046(3) 0.0390(2) 0.3285(3) 0.0409(10) Uani 1 1 d . . . . .
H3BA H 0.333186 0.014138 0.283833 0.049 Uiso 1 1 calc R U . . .
H3BB H 0.246958 0.051498 0.298545 0.049 Uiso 1 1 calc R U . . .
C4B C 0.2967(4) -0.0084(3) 0.4079(3) 0.0593(14) Uani 1 1 d . . . . .
H4BA H 0.264381 -0.049126 0.385842 0.089 Uiso 1 1 calc R U . . .
H4BB H 0.353494 -0.021879 0.437041 0.089 Uiso 1 1 calc R U . . .
H4BC H 0.267202 0.015510 0.451764 0.089 Uiso 1 1 calc R U . . .
C5B C 0.4753(2) 0.22029(19) 0.3602(2) 0.0273(7) Uani 1 1 d . . . . .
H5BA H 0.494597 0.268171 0.369466 0.033 Uiso 1 1 calc R U . . .
H5BB H 0.465199 0.202326 0.419643 0.033 Uiso 1 1 calc R U . . .
C6B C 0.5465(2) 0.1791(2) 0.3289(3) 0.0369(9) Uani 1 1 d . . . . .
H6BA H 0.567630 0.203003 0.278321 0.044 Uiso 1 1 calc R U . . .
H6BB H 0.524772 0.133776 0.307001 0.044 Uiso 1 1 calc R U . . .
C7B C 0.6190(3) 0.1701(2) 0.4076(3) 0.0443(10) Uani 1 1 d . . . . .
H7BA H 0.641614 0.215632 0.427487 0.053 Uiso 1 1 calc R U . . .
H7BB H 0.596402 0.148691 0.459134 0.053 Uiso 1 1 calc R U . . .
C8B C 0.6899(3) 0.1270(2) 0.3828(3) 0.0471(11) Uani 1 1 d . . . . .
H8BA H 0.734551 0.122807 0.435209 0.071 Uiso 1 1 calc R U . . .
H8BB H 0.668125 0.081537 0.364345 0.071 Uiso 1 1 calc R U . . .
H8BC H 0.713343 0.148486 0.332694 0.071 Uiso 1 1 calc R U . . .
C13B C 0.3281(2) 0.25919(19) 0.3442(2) 0.0286(8) Uani 1 1 d . . . . .
H13A H 0.327070 0.238234 0.404328 0.034 Uiso 1 1 calc R U . . .
H13B H 0.348618 0.306705 0.354254 0.034 Uiso 1 1 calc R U . . .
C14B C 0.2388(3) 0.2611(3) 0.2944(3) 0.0520(13) Uani 1 1 d . . . . .
H14A H 0.238765 0.285607 0.236437 0.062 Uiso 1 1 calc R U . . .
H14B H 0.219596 0.213733 0.279978 0.062 Uiso 1 1 calc R U . . .
C15B C 0.1773(3) 0.2948(2) 0.3457(3) 0.0451(11) Uani 1 1 d . . . . .
H15A H 0.196517 0.342175 0.359670 0.054 Uiso 1 1 calc R U . . .
H15B H 0.178100 0.270505 0.403978 0.054 Uiso 1 1 calc R U . . .
C16B C 0.0881(3) 0.2968(3) 0.2983(4) 0.0763(19) Uani 1 1 d . . . . .
H16A H 0.052010 0.319698 0.336706 0.114 Uiso 1 1 calc R U . . .
H16B H 0.086108 0.321843 0.241256 0.114 Uiso 1 1 calc R U . . .
H16C H 0.067655 0.250032 0.285651 0.114 Uiso 1 1 calc R U . . .
C9B C 0.4001(2) 0.25408(17) 0.2069(2) 0.0238(7) Uani 1 1 d . . . . .
H9BA H 0.443572 0.228633 0.179424 0.029 Uiso 1 1 calc R U . . .
H9BB H 0.345562 0.249099 0.166068 0.029 Uiso 1 1 calc R U . . .
C10B C 0.4244(2) 0.32918(18) 0.2102(2) 0.0271(7) Uani 1 1 d . . . . .
H10A H 0.380707 0.356044 0.235417 0.033 Uiso 1 1 calc R U . . .
H10B H 0.479294 0.335463 0.249994 0.033 Uiso 1 1 calc R U . . .
C11B C 0.4317(3) 0.35444(19) 0.1156(2) 0.0317(8) Uani 1 1 d . . . . .
H11A H 0.475481 0.327129 0.091280 0.038 Uiso 1 1 calc R U . . .
H11B H 0.376874 0.346532 0.076165 0.038 Uiso 1 1 calc R U . . .
C12B C 0.4543(3) 0.4289(2) 0.1114(3) 0.0407(10) Uani 1 1 d . . . . .
H12A H 0.457888 0.441574 0.048629 0.061 Uiso 1 1 calc R U . . .
H12B H 0.410499 0.456548 0.133823 0.061 Uiso 1 1 calc R U . . .
H12C H 0.509231 0.437119 0.148957 0.061 Uiso 1 1 calc R U . . .
N1B N 0.39094(18) 0.22017(15) 0.29649(18) 0.0238(6) Uani 1 1 d . . . . .
O1S O 0.0459(4) 0.3759(4) 0.0694(5) 0.060(2) Uani 0.5 1 d . . P . .
O2 O 0.22099(14) 0.55377(12) 0.43252(16) 0.0233(5) Uani 1 1 d . . . . .
O7 O 0.22998(15) 0.51790(13) 0.25999(16) 0.0276(5) Uani 1 1 d . . . . .
O8 O 0.29775(13) 0.43203(11) 0.40638(14) 0.0168(4) Uani 1 1 d . . . . .
O9 O 0.34298(14) 0.33016(11) 0.53263(14) 0.0204(5) Uani 1 1 d . . . . .
O6 O 0.35477(13) 0.60635(11) 0.35904(14) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.29360(14) 0.45193(12) 0.59117(14) 0.0207(5) Uani 1 1 d . . . . .
O13 O 0.41607(13) 0.51821(10) 0.48896(13) 0.0146(4) Uani 1 1 d . . . . .
O10 O 0.46832(13) 0.42549(10) 0.60801(13) 0.0146(4) Uani 1 1 d . . . . .
O11 O 0.59368(14) 0.51338(11) 0.68881(14) 0.0179(4) Uani 1 1 d . . . . .
O12 O 0.52893(13) 0.60676(10) 0.55716(13) 0.0153(4) Uani 1 1 d . . . . .
O4 O 0.42769(14) 0.55198(11) 0.68028(14) 0.0206(5) Uani 1 1 d . . . . .
O5 O 0.46978(14) 0.70772(11) 0.42439(16) 0.0230(5) Uani 1 1 d . . . . .
O1 O 0.36612(14) 0.65856(11) 0.53553(15) 0.0221(5) Uani 1 1 d . . . . .
Mo2 Mo 0.29012(2) 0.52381(2) 0.36289(2) 0.01675(6) Uani 1 1 d . . . . .
Mo3 Mo 0.35916(2) 0.41574(2) 0.52405(2) 0.01413(6) Uani 1 1 d . . . . .
Mo4 Mo 0.49788(2) 0.52275(2) 0.61482(2) 0.01358(6) Uani 1 1 d . . . . .
Mo1 Mo 0.43244(2) 0.63297(2) 0.46144(2) 0.01491(6) Uani 1 1 d . . . . .
I1A I 0.20096(2) 0.63886(2) 0.57487(2) 0.02414(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.402(17) . ?
C1S O1S 1.307(14) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.28(2) . ?
C3S O1S 1.289(18) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C7A C12A 1.392(5) . ?
C7A C8A 1.389(5) . ?
C7A I1A 2.105(3) . ?
C12A C16A 1.498(5) . ?
C12A C11A 1.401(5) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C11A H11C 0.9500 . ?
C11A C10A 1.385(5) . ?
C10A H10C 0.9500 . ?
C10A C9A 1.385(5) . ?
C9A C15A 1.514(5) . ?
C9A C8A 1.391(5) . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C8A H8A 0.9500 . ?
C1A C2A 1.393(5) . ?
C1A C6A 1.388(6) . ?
C1A I1A 2.131(3) . ?
C2A C13A 1.484(6) . ?
C2A C3A 1.395(6) . ?
C13A H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.380(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(7) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A C5A 1.511(7) . ?
C5A C6A 1.387(6) . ?
C6A H6A 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.516(5) . ?
C1B N1B 1.521(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.497(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.526(6) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.520(5) . ?
C5B N1B 1.527(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.531(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.500(6) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.505(5) . ?
C13B N1B 1.518(4) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.484(5) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.490(7) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.519(5) . ?
C9B N1B 1.520(4) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.517(5) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.506(5) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
O2 Mo2 1.725(2) . ?
O7 Mo2 1.691(2) . ?
O8 Mo2 1.909(2) . ?
O8 Mo3 1.908(2) . ?
O9 Mo3 1.703(2) . ?
O6 Mo2 1.921(2) . ?
O6 Mo1 1.893(2) . ?
O3 Mo3 1.705(2) . ?
O13 Mo3 2.294(2) . ?
O13 Mo4 2.357(2) 3_666 ?
O13 Mo4 2.125(2) . ?
O13 Mo1 2.306(2) . ?
O10 Mo3 1.996(2) . ?
O10 Mo4 1.961(2) . ?
O10 Mo1 2.317(2) 3_666 ?
O11 Mo2 2.230(2) 3_666 ?
O11 Mo4 1.756(2) . ?
O12 Mo3 2.341(2) 3_666 ?
O12 Mo4 1.954(2) . ?
O12 Mo1 2.005(2) . ?
O4 Mo4 1.690(2) . ?
O5 Mo1 1.703(2) . ?
O1 Mo1 1.714(2) . ?
Mo3 Mo4 3.1967(4) . ?
Mo4 Mo1 3.2077(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
H1SA C1S H1SB 107.5 . . ?
C2S C1S H1SA 108.4 . . ?
C2S C1S H1SB 108.4 . . ?
O1S C1S H1SA 108.4 . . ?
O1S C1S H1SB 108.4 . . ?
O1S C1S C2S 115.5(11) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
H3SA C3S H3SB 107.3 . . ?
C4S C3S H3SA 108.1 . . ?
C4S C3S H3SB 108.1 . . ?
C4S C3S O1S 116.7(17) . . ?
O1S C3S H3SA 108.1 . . ?
O1S C3S H3SB 108.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C12A C7A I1A 119.9(2) . . ?
C8A C7A C12A 123.8(3) . . ?
C8A C7A I1A 116.3(2) . . ?
C7A C12A C16A 123.2(3) . . ?
C7A C12A C11A 115.3(3) . . ?
C11A C12A C16A 121.5(3) . . ?
C12A C16A H16D 109.5 . . ?
C12A C16A H16E 109.5 . . ?
C12A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C11A H11C 119.1 . . ?
C10A C11A C12A 121.8(3) . . ?
C10A C11A H11C 119.1 . . ?
C11A C10A H10C 119.2 . . ?
C11A C10A C9A 121.5(3) . . ?
C9A C10A H10C 119.2 . . ?
C10A C9A C15A 121.4(3) . . ?
C10A C9A C8A 118.2(3) . . ?
C8A C9A C15A 120.4(3) . . ?
C9A C15A H15C 109.5 . . ?
C9A C15A H15D 109.5 . . ?
C9A C15A H15E 109.5 . . ?
H15C C15A H15D 109.5 . . ?
H15C C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C7A C8A C9A 119.4(3) . . ?
C7A C8A H8A 120.3 . . ?
C9A C8A H8A 120.3 . . ?
C2A C1A I1A 118.4(3) . . ?
C6A C1A C2A 124.1(3) . . ?
C6A C1A I1A 117.4(3) . . ?
C1A C2A C13A 123.8(3) . . ?
C1A C2A C3A 114.9(4) . . ?
C3A C2A C13A 121.3(4) . . ?
C2A C13A H13C 109.5 . . ?
C2A C13A H13D 109.5 . . ?
C2A C13A H13E 109.5 . . ?
H13C C13A H13D 109.5 . . ?
H13C C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A C2A 121.9(4) . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A H4A 119.1 . . ?
C3A C4A C5A 121.9(4) . . ?
C5A C4A H4A 119.1 . . ?
H14C C14A H14D 109.5 . . ?
H14C C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C5A C14A H14C 109.5 . . ?
C5A C14A H14D 109.5 . . ?
C5A C14A H14E 109.5 . . ?
C4A C5A C14A 120.0(4) . . ?
C4A C5A C6A 117.9(4) . . ?
C6A C5A C14A 122.1(5) . . ?
C1A C6A H6A 120.4 . . ?
C5A C6A C1A 119.3(4) . . ?
C5A C6A H6A 120.4 . . ?
H1BA C1B H1BB 107.5 . . ?
C2B C1B H1BA 108.5 . . ?
C2B C1B H1BB 108.5 . . ?
C2B C1B N1B 115.0(3) . . ?
N1B C1B H1BA 108.5 . . ?
N1B C1B H1BB 108.5 . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B C1B 111.3(3) . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
C2B C3B H3BA 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
C2B C3B C4B 113.3(4) . . ?
H3BA C3B H3BB 107.7 . . ?
C4B C3B H3BA 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H5BA C5B H5BB 107.4 . . ?
C6B C5B H5BA 108.4 . . ?
C6B C5B H5BB 108.4 . . ?
C6B C5B N1B 115.7(3) . . ?
N1B C5B H5BA 108.4 . . ?
N1B C5B H5BB 108.4 . . ?
C5B C6B H6BA 109.7 . . ?
C5B C6B H6BB 109.7 . . ?
C5B C6B C7B 109.6(3) . . ?
H6BA C6B H6BB 108.2 . . ?
C7B C6B H6BA 109.7 . . ?
C7B C6B H6BB 109.7 . . ?
C6B C7B H7BA 109.1 . . ?
C6B C7B H7BB 109.1 . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B C6B 112.6(4) . . ?
C8B C7B H7BA 109.1 . . ?
C8B C7B H7BB 109.1 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
H13A C13B H13B 107.5 . . ?
C14B C13B H13A 108.6 . . ?
C14B C13B H13B 108.6 . . ?
C14B C13B N1B 114.8(3) . . ?
N1B C13B H13A 108.6 . . ?
N1B C13B H13B 108.6 . . ?
C13B C14B H14A 108.8 . . ?
C13B C14B H14B 108.8 . . ?
H14A C14B H14B 107.7 . . ?
C15B C14B C13B 113.7(3) . . ?
C15B C14B H14A 108.8 . . ?
C15B C14B H14B 108.8 . . ?
C14B C15B H15A 108.6 . . ?
C14B C15B H15B 108.6 . . ?
C14B C15B C16B 114.8(4) . . ?
H15A C15B H15B 107.5 . . ?
C16B C15B H15A 108.6 . . ?
C16B C15B H15B 108.6 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
H9BA C9B H9BB 107.3 . . ?
C10B C9B H9BA 108.1 . . ?
C10B C9B H9BB 108.1 . . ?
C10B C9B N1B 116.9(3) . . ?
N1B C9B H9BA 108.1 . . ?
N1B C9B H9BB 108.1 . . ?
C9B C10B H10A 109.7 . . ?
C9B C10B H10B 109.7 . . ?
H10A C10B H10B 108.2 . . ?
C11B C10B C9B 109.9(3) . . ?
C11B C10B H10A 109.7 . . ?
C11B C10B H10B 109.7 . . ?
C10B C11B H11A 108.8 . . ?
C10B C11B H11B 108.8 . . ?
H11A C11B H11B 107.6 . . ?
C12B C11B C10B 114.0(3) . . ?
C12B C11B H11A 108.8 . . ?
C12B C11B H11B 108.8 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C1B N1B C5B 110.9(3) . . ?
C13B N1B C1B 111.3(3) . . ?
C13B N1B C5B 106.6(2) . . ?
C13B N1B C9B 110.5(3) . . ?
C9B N1B C1B 106.5(2) . . ?
C9B N1B C5B 111.0(3) . . ?
C3S O1S C1S 122.4(12) . . ?
Mo3 O8 Mo2 117.99(10) . . ?
Mo1 O6 Mo2 119.74(11) . . ?
Mo3 O13 Mo4 98.08(8) . 3_666 ?
Mo3 O13 Mo1 162.16(10) . . ?
Mo4 O13 Mo3 92.59(7) . . ?
Mo4 O13 Mo4 104.89(8) . 3_666 ?
Mo4 O13 Mo1 92.66(7) . . ?
Mo1 O13 Mo4 97.01(7) . 3_666 ?
Mo3 O10 Mo1 105.01(8) . 3_666 ?
Mo4 O10 Mo3 107.78(9) . . ?
Mo4 O10 Mo1 109.19(9) . 3_666 ?
Mo4 O11 Mo2 120.24(10) . 3_666 ?
Mo4 O12 Mo3 109.38(9) . 3_666 ?
Mo4 O12 Mo1 108.24(9) . . ?
Mo1 O12 Mo3 103.87(8) . 3_666 ?
O2 Mo2 O8 97.40(10) . . ?
O2 Mo2 O6 97.15(10) . . ?
O2 Mo2 O11 162.92(9) . 3_666 ?
O7 Mo2 O2 104.25(12) . . ?
O7 Mo2 O8 104.14(10) . . ?
O7 Mo2 O6 105.31(10) . . ?
O7 Mo2 O11 92.83(10) . 3_666 ?
O8 Mo2 O6 142.62(9) . . ?
O8 Mo2 O11 78.25(8) . 3_666 ?
O6 Mo2 O11 77.80(9) . 3_666 ?
O8 Mo3 O13 78.98(8) . . ?
O8 Mo3 O10 147.44(9) . . ?
O8 Mo3 O12 83.05(8) . 3_666 ?
O8 Mo3 Mo4 120.59(6) . . ?
O9 Mo3 O8 99.87(10) . . ?
O9 Mo3 O3 104.59(11) . . ?
O9 Mo3 O13 161.27(9) . . ?
O9 Mo3 O10 100.02(9) . . ?
O9 Mo3 O12 89.38(9) . 3_666 ?
O9 Mo3 Mo4 135.69(7) . . ?
O3 Mo3 O8 101.42(10) . . ?
O3 Mo3 O13 93.90(9) . . ?
O3 Mo3 O10 98.17(9) . . ?
O3 Mo3 O12 164.19(9) . 3_666 ?
O3 Mo3 Mo4 85.56(7) . . ?
O13 Mo3 O12 71.90(7) . 3_666 ?
O13 Mo3 Mo4 41.62(5) . . ?
O10 Mo3 O13 73.96(8) . . ?
O10 Mo3 O12 71.67(8) . 3_666 ?
O10 Mo3 Mo4 35.74(6) . . ?
O12 Mo3 Mo4 79.19(5) 3_666 . ?
O13 Mo4 O13 75.11(9) . 3_666 ?
O13 Mo4 Mo3 85.99(5) 3_666 . ?
O13 Mo4 Mo3 45.79(5) . . ?
O13 Mo4 Mo1 45.90(5) . . ?
O13 Mo4 Mo1 85.27(5) 3_666 . ?
O10 Mo4 O13 78.10(8) . 3_666 ?
O10 Mo4 O13 78.61(8) . . ?
O10 Mo4 Mo3 36.49(6) . . ?
O10 Mo4 Mo1 124.49(6) . . ?
O11 Mo4 O13 81.00(8) . 3_666 ?
O11 Mo4 O13 156.11(9) . . ?
O11 Mo4 O10 96.35(9) . . ?
O11 Mo4 O12 96.48(9) . . ?
O11 Mo4 Mo3 132.82(7) . . ?
O11 Mo4 Mo1 132.86(7) . . ?
O12 Mo4 O13 78.86(8) . . ?
O12 Mo4 O13 77.68(8) . 3_666 ?
O12 Mo4 O10 150.35(8) . . ?
O12 Mo4 Mo3 124.65(6) . . ?
O12 Mo4 Mo1 36.41(6) . . ?
O4 Mo4 O13 174.05(9) . 3_666 ?
O4 Mo4 O13 98.95(9) . . ?
O4 Mo4 O10 100.64(10) . . ?
O4 Mo4 O11 104.94(10) . . ?
O4 Mo4 O12 101.68(10) . . ?
O4 Mo4 Mo3 89.61(8) . . ?
O4 Mo4 Mo1 90.77(8) . . ?
Mo3 Mo4 Mo1 90.394(9) . . ?
O6 Mo1 O13 78.36(8) . . ?
O6 Mo1 O10 84.77(8) . 3_666 ?
O6 Mo1 O12 147.81(9) . . ?
O6 Mo1 Mo4 119.78(6) . . ?
O13 Mo1 O10 72.61(7) . 3_666 ?
O13 Mo1 Mo4 41.44(5) . . ?
O10 Mo1 Mo4 79.46(5) 3_666 . ?
O12 Mo1 O13 73.63(8) . . ?
O12 Mo1 O10 72.06(8) . 3_666 ?
O12 Mo1 Mo4 35.35(6) . . ?
O5 Mo1 O6 101.04(10) . . ?
O5 Mo1 O13 161.74(9) . . ?
O5 Mo1 O10 89.13(9) . 3_666 ?
O5 Mo1 O12 100.64(10) . . ?
O5 Mo1 O1 103.71(11) . . ?
O5 Mo1 Mo4 135.94(8) . . ?
O1 Mo1 O6 102.22(10) . . ?
O1 Mo1 O13 94.18(9) . . ?
O1 Mo1 O10 163.70(9) . 3_666 ?
O1 Mo1 O12 95.39(10) . . ?
O1 Mo1 Mo4 84.31(8) . . ?
C7A I1A C1A 94.96(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2S C1S O1S C3S -174.6(12) . . . . ?
C4S C3S O1S C1S 173.5(15) . . . . ?
C7A C12A C11A C10A -0.3(5) . . . . ?
C12A C7A C8A C9A 0.6(5) . . . . ?
C12A C11A C10A C9A -0.2(5) . . . . ?
C16A C12A C11A C10A -179.6(3) . . . . ?
C11A C10A C9A C15A -178.8(3) . . . . ?
C11A C10A C9A C8A 0.9(5) . . . . ?
C10A C9A C8A C7A -1.1(5) . . . . ?
C15A C9A C8A C7A 178.6(3) . . . . ?
C8A C7A C12A C16A 179.4(3) . . . . ?
C8A C7A C12A C11A 0.1(5) . . . . ?
C1A C2A C3A C4A -2.7(6) . . . . ?
C2A C1A C6A C5A -1.6(6) . . . . ?
C2A C3A C4A C5A 0.2(7) . . . . ?
C13A C2A C3A C4A 175.2(4) . . . . ?
C3A C4A C5A C14A -175.9(5) . . . . ?
C3A C4A C5A C6A 1.8(7) . . . . ?
C4A C5A C6A C1A -1.1(6) . . . . ?
C14A C5A C6A C1A 176.5(5) . . . . ?
C6A C1A C2A C13A -174.4(4) . . . . ?
C6A C1A C2A C3A 3.5(6) . . . . ?
C1B C2B C3B C4B 178.9(4) . . . . ?
C2B C1B N1B C5B 55.1(4) . . . . ?
C2B C1B N1B C13B -63.5(4) . . . . ?
C2B C1B N1B C9B 176.0(3) . . . . ?
C5B C6B C7B C8B 177.3(4) . . . . ?
C6B C5B N1B C1B 54.2(4) . . . . ?
C6B C5B N1B C13B 175.6(3) . . . . ?
C6B C5B N1B C9B -64.1(4) . . . . ?
C13B C14B C15B C16B -179.4(5) . . . . ?
C14B C13B N1B C1B -55.2(4) . . . . ?
C14B C13B N1B C5B -176.3(4) . . . . ?
C14B C13B N1B C9B 63.0(4) . . . . ?
C9B C10B C11B C12B 179.1(3) . . . . ?
C10B C9B N1B C1B 176.2(3) . . . . ?
C10B C9B N1B C5B -62.9(4) . . . . ?
C10B C9B N1B C13B 55.1(4) . . . . ?
N1B C1B C2B C3B 166.6(3) . . . . ?
N1B C5B C6B C7B -166.9(3) . . . . ?
N1B C13B C14B C15B 175.4(4) . . . . ?
N1B C9B C10B C11B 179.4(3) . . . . ?
Mo2 O6 Mo1 O13 19.83(11) . . . . ?
Mo2 O6 Mo1 O10 93.12(12) . . . 3_666 ?
Mo2 O6 Mo1 O12 49.7(2) . . . . ?
Mo2 O6 Mo1 O5 -178.80(13) . . . . ?
Mo2 O6 Mo1 O1 -71.98(14) . . . . ?
Mo2 O6 Mo1 Mo4 18.43(15) . . . . ?
Mo2 O11 Mo4 O13 0.67(10) 3_666 . . 3_666 ?
Mo2 O11 Mo4 O13 1.4(3) 3_666 . . . ?
Mo2 O11 Mo4 O10 77.50(12) 3_666 . . . ?
Mo2 O11 Mo4 O12 -75.71(12) 3_666 . . . ?
Mo2 O11 Mo4 O4 -179.67(12) 3_666 . . . ?
Mo2 O11 Mo4 Mo3 76.58(13) 3_666 . . . ?
Mo2 O11 Mo4 Mo1 -74.21(14) 3_666 . . . ?
I1A C7A C12A C16A 0.2(4) . . . . ?
I1A C7A C12A C11A -179.0(2) . . . . ?
I1A C7A C8A C9A 179.7(2) . . . . ?
I1A C1A C2A C13A 2.3(5) . . . . ?
I1A C1A C2A C3A -179.8(3) . . . . ?
I1A C1A C6A C5A -178.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mes_DMF
_database_code_depnum_ccdc_archive 'CCDC 2334362'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Mes_DMF             
;
PROBLEM: Short Inter D...A Contact  O2S      ..O3S      .       2.42 Ang.
RESPONSE: Disordered structural units with small occupancies
;
# Added during the CSD deposition process: Wednesday 21 February 2024 07:13 PM
# end Validation Reply Form

_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C3 H7 N O), 4(C18 H22 I), C1.8 N0.6 O0.6, Mo8 O26'
_chemical_formula_sum            'C79.80 H106.20 I4 Mo8 N2.60 O28.60'
_chemical_formula_weight         2834.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9442(4)
_cell_length_b                   14.7482(4)
_cell_length_c                   14.7605(4)
_cell_angle_alpha                61.0800(10)
_cell_angle_beta                 81.7340(10)
_cell_angle_gamma                65.7040(10)
_cell_volume                     2415.85(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7108
_cell_measurement_theta_min      2.3299
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35741
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.711
_diffrn_reflns_theta_min         2.702
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11019
_reflns_number_total             12209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+3.6283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3S-C6S
 1.2 with sigma of 0.02
2. Others
 Fixed Sof: C6S(0.3) C5S(0.3) C7S(0.3) N2S(0.3) O2S(0.2) O3S(0.1) C3A(0.5)
 H3A(0.5) C4A(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C5A(0.5) H5A(0.5)
 C3C(0.5) H3C(0.5) C4C(0.5) C14C(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C5C(0.5)
 H5C(0.5) C2S(0.2) H2SA(0.2) H2SB(0.2) H2SC(0.2) C4S(0.8) H4SA(0.8) H4SB(0.8)
 H4SC(0.8)
3.a Me refined with riding coordinates:
 C3S(H3SA,H3SB,H3SC), C13B(H13D,H13E,H13F), C15B(H15D,H15E,H15F), C14B(H14G,
 H14H,H14I), C18B(H18D,H18E,H18F), C17B(H17D,H17E,H17F), C13A(H13A,H13B,H13C),
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C14A(H14A,H14B,H14C), C14C(H14D,
 H14E,H14F)
3.b Aromatic/amide H refined with riding coordinates:
 C1S(H1S), C5B(H5B), C3B(H3B), C11B(H11B), C9B(H9B), C9A(H9A), C11A(H11A),
 C3A(H3A), C5A(H5A), C3C(H3C), C5C(H5C)
3.c Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
3.d Idealised Me refined as rotating group:
 C16B(H16D,H16E,H16F), C15A(H15A,H15B,H15C), C18A(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 0.9577(3) -0.2342(3) 0.2028(3) 0.0438(9) Uani 1 1 d . . . . .
H1S H 1.031453 -0.278379 0.213093 0.053 Uiso 1 1 calc R U . . .
C3S C 0.9814(4) -0.2061(6) 0.3466(5) 0.0810(17) Uani 1 1 d . . . . .
H3SA H 0.936295 -0.166678 0.384549 0.121 Uiso 1 1 calc R U . . .
H3SB H 1.015680 -0.286733 0.394699 0.121 Uiso 1 1 calc R U . . .
H3SC H 1.035242 -0.175576 0.314535 0.121 Uiso 1 1 calc R U . . .
C13B C 0.6986(3) 0.3750(3) 0.6689(3) 0.0346(7) Uani 1 1 d . . . . .
H13D H 0.666948 0.383101 0.608933 0.052 Uiso 1 1 calc R U . . .
H13E H 0.645612 0.422222 0.696490 0.052 Uiso 1 1 calc R U . . .
H13F H 0.757817 0.398825 0.647532 0.052 Uiso 1 1 calc R U . . .
C2B C 0.7377(2) 0.2537(2) 0.7515(2) 0.0247(6) Uani 1 1 d . . . . .
C1B C 0.7282(2) 0.1689(2) 0.7403(2) 0.0217(5) Uani 1 1 d . . . . .
C15B C 0.7481(3) -0.0352(3) 0.8086(3) 0.0371(8) Uani 1 1 d . . . . .
H15D H 0.712685 -0.003186 0.740795 0.056 Uiso 1 1 calc R U . . .
H15E H 0.817032 -0.095261 0.815337 0.056 Uiso 1 1 calc R U . . .
H15F H 0.704867 -0.066381 0.863649 0.056 Uiso 1 1 calc R U . . .
C6B C 0.7629(2) 0.0563(3) 0.8178(2) 0.0262(6) Uani 1 1 d . . . . .
C5B C 0.8118(3) 0.0299(3) 0.9082(2) 0.0298(7) Uani 1 1 d . . . . .
H5B H 0.837118 -0.045883 0.962056 0.036 Uiso 1 1 calc R U . . .
C14B C 0.8762(3) 0.0817(3) 1.0217(3) 0.0407(8) Uani 1 1 d . . . . .
H14G H 0.899163 0.000557 1.068225 0.061 Uiso 1 1 calc R U . . .
H14H H 0.937449 0.102177 1.005928 0.061 Uiso 1 1 calc R U . . .
H14I H 0.825443 0.123261 1.055389 0.061 Uiso 1 1 calc R U . . .
C4B C 0.8246(2) 0.1115(3) 0.9219(2) 0.0299(7) Uani 1 1 d . . . . .
C3B C 0.7857(2) 0.2221(3) 0.8439(2) 0.0285(6) Uani 1 1 d . . . . .
H3B H 0.792181 0.278286 0.854043 0.034 Uiso 1 1 calc R U . . .
C16B C 0.8970(2) 0.0718(3) 0.5763(2) 0.0302(7) Uani 1 1 d . . . . .
H16D H 0.887646 0.066496 0.645578 0.045 Uiso 1 1 calc R U . . .
H16E H 0.972239 0.036148 0.568420 0.045 Uiso 1 1 calc R U . . .
H16F H 0.858863 0.033310 0.567686 0.045 Uiso 1 1 calc R U . . .
C8B C 0.8546(2) 0.1937(2) 0.4955(2) 0.0231(6) Uani 1 1 d . . . . .
C7B C 0.7518(2) 0.2704(2) 0.4899(2) 0.0204(5) Uani 1 1 d . . . . .
C12B C 0.7101(2) 0.3818(2) 0.4117(2) 0.0225(6) Uani 1 1 d . . . . .
C18B C 0.5984(2) 0.4649(2) 0.4027(2) 0.0279(6) Uani 1 1 d . . . . .
H18D H 0.588304 0.537386 0.341347 0.042 Uiso 1 1 calc R U . . .
H18E H 0.549121 0.436075 0.396136 0.042 Uiso 1 1 calc R U . . .
H18F H 0.585100 0.475091 0.464881 0.042 Uiso 1 1 calc R U . . .
C11B C 0.7783(2) 0.4165(3) 0.3365(2) 0.0291(6) Uani 1 1 d . . . . .
H11B H 0.752981 0.491719 0.281538 0.035 Uiso 1 1 calc R U . . .
C17B C 0.9539(3) 0.3842(4) 0.2564(3) 0.0487(10) Uani 1 1 d . . . . .
H17D H 1.023534 0.322469 0.271129 0.073 Uiso 1 1 calc R U . . .
H17E H 0.923930 0.407772 0.188642 0.073 Uiso 1 1 calc R U . . .
H17F H 0.960867 0.448028 0.255625 0.073 Uiso 1 1 calc R U . . .
C10B C 0.8822(3) 0.3446(3) 0.3392(3) 0.0322(7) Uani 1 1 d . . . . .
C9B C 0.9187(2) 0.2340(3) 0.4191(3) 0.0299(7) Uani 1 1 d . . . . .
H9B H 0.989564 0.184652 0.421323 0.036 Uiso 1 1 calc R U . . .
C15A C 0.1845(3) 0.3414(3) 0.0112(3) 0.0401(8) Uani 1 1 d . . . . .
H15A H 0.183968 0.308817 0.086912 0.060 Uiso 1 1 calc R U . . .
H15B H 0.134202 0.327167 -0.014806 0.060 Uiso 1 1 calc R U . . .
H15C H 0.164319 0.422918 -0.019466 0.060 Uiso 1 1 calc R U . . .
C6A C 0.2937(3) 0.2882(3) -0.0180(3) 0.0334(7) Uani 1 1 d . . . . .
C1A C 0.3845(3) 0.2795(2) 0.0197(2) 0.0267(6) Uani 1 1 d . . . . .
C2A C 0.4870(3) 0.2254(3) -0.0018(3) 0.0372(8) Uani 1 1 d . . . . .
C13A C 0.5846(3) 0.2109(4) 0.0432(3) 0.0464(10) Uani 1 1 d . . . . .
H13A H 0.566247 0.234385 0.097350 0.070 Uiso 1 1 calc R U . . .
H13B H 0.633336 0.131409 0.073420 0.070 Uiso 1 1 calc R U . . .
H13C H 0.618235 0.257174 -0.011445 0.070 Uiso 1 1 calc R U . . .
C6S C 1.0772(13) -0.5162(13) 0.4544(12) 0.057(4) Uiso 0.3 1 d D . P . .
C5S C 0.8919(10) -0.4421(11) 0.4285(10) 0.044(3) Uiso 0.3 1 d . . P . .
C7S C 0.9581(12) -0.4721(12) 0.5796(12) 0.049(3) Uiso 0.3 1 d . . P . .
C18A C 0.4128(3) 0.5212(3) -0.1219(2) 0.0306(7) Uani 1 1 d . . . . .
H18A H 0.468138 0.482980 -0.066504 0.046 Uiso 1 1 calc R U . . .
H18B H 0.427971 0.580792 -0.182896 0.046 Uiso 1 1 calc R U . . .
H18C H 0.410530 0.466587 -0.140420 0.046 Uiso 1 1 calc R U . . .
C12A C 0.3079(2) 0.5723(2) -0.0850(2) 0.0230(6) Uani 1 1 d . . . . .
C7A C 0.2745(2) 0.5194(2) 0.0141(2) 0.0205(5) Uani 1 1 d . . . . .
C8A C 0.1782(2) 0.5690(2) 0.0484(2) 0.0222(6) Uani 1 1 d . . . . .
C16A C 0.1443(3) 0.5139(3) 0.1558(2) 0.0300(7) Uani 1 1 d . . . . .
H16A H 0.074096 0.564368 0.161963 0.045 Uiso 1 1 calc R U . . .
H16B H 0.141786 0.443091 0.168947 0.045 Uiso 1 1 calc R U . . .
H16C H 0.194706 0.498168 0.206600 0.045 Uiso 1 1 calc R U . . .
C9A C 0.1112(2) 0.6769(2) -0.0234(2) 0.0265(6) Uani 1 1 d . . . . .
H9A H 0.045262 0.713862 -0.002793 0.032 Uiso 1 1 calc R U . . .
C17A C 0.0630(3) 0.8452(3) -0.2016(3) 0.0389(8) Uani 1 1 d . . . . .
H17A H -0.002183 0.869537 -0.168965 0.058 Uiso 1 1 calc R U . . .
H17B H 0.095315 0.900032 -0.225512 0.058 Uiso 1 1 calc R U . . .
H17C H 0.046730 0.839992 -0.260977 0.058 Uiso 1 1 calc R U . . .
C10A C 0.1384(2) 0.7314(2) -0.1240(2) 0.0269(6) Uani 1 1 d . . . . .
C11A C 0.2363(2) 0.6795(2) -0.1523(2) 0.0268(6) Uani 1 1 d . . . . .
H11A H 0.255678 0.718287 -0.220348 0.032 Uiso 1 1 calc R U . . .
N1S N 0.9179(3) -0.1903(3) 0.2669(3) 0.0519(9) Uani 1 1 d . . . . .
N2S N 0.9783(7) -0.4797(8) 0.4838(8) 0.033(2) Uiso 0.3 1 d . . P . .
O3 O 0.24702(16) 0.22302(16) 0.30982(15) 0.0241(4) Uani 1 1 d . . . . .
O9 O 0.16612(15) 0.12448(17) 0.49091(16) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.36675(16) 0.37830(16) 0.31097(16) 0.0245(4) Uani 1 1 d . . . . .
O8 O 0.28073(15) 0.24715(16) 0.47861(16) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.37097(17) 0.38036(17) 0.49319(17) 0.0268(4) Uani 1 1 d . . . . .
O6 O 0.54972(15) 0.24210(15) 0.43813(14) 0.0180(4) Uani 1 1 d . . . . .
O5 O 0.74545(15) 0.11952(16) 0.39268(15) 0.0219(4) Uani 1 1 d . . . . .
O12 O 0.63556(14) -0.00798(15) 0.39404(14) 0.0155(3) Uani 1 1 d . . . . .
O13 O 0.45723(14) 0.11663(14) 0.43435(14) 0.0150(3) Uani 1 1 d . . . . .
O1 O 0.57785(16) 0.22029(16) 0.25790(15) 0.0220(4) Uani 1 1 d . . . . .
O10 O 0.36148(14) -0.00468(14) 0.43967(13) 0.0145(3) Uani 1 1 d . . . . .
O11 O 0.54303(15) -0.14214(15) 0.39630(14) 0.0176(4) Uani 1 1 d . . . . .
O4 O 0.46120(15) 0.08269(16) 0.25508(14) 0.0203(4) Uani 1 1 d . . . . .
O1S O 0.9122(2) -0.2252(3) 0.1332(3) 0.0643(9) Uani 1 1 d . . . . .
O2S O 0.8946(16) -0.4248(17) 0.3367(16) 0.083(5) Uiso 0.2 1 d . . P . .
O3S O 1.083(2) -0.496(2) 0.3708(16) 0.046(6) Uiso 0.1 1 d D . P . .
Mo4 Mo 0.49762(2) -0.00636(2) 0.38318(2) 0.01293(5) Uani 1 1 d . . . . .
Mo1 Mo 0.61835(2) 0.13604(2) 0.38609(2) 0.01499(5) Uani 1 1 d . . . . .
Mo2 Mo 0.39716(2) 0.29209(2) 0.44167(2) 0.01763(5) Uani 1 1 d . . . . .
Mo3 Mo 0.27829(2) 0.14229(2) 0.44012(2) 0.01571(5) Uani 1 1 d . . . . .
I1A I 0.37082(2) 0.35032(2) 0.11863(2) 0.02210(5) Uani 1 1 d . . . . .
I1B I 0.64987(2) 0.21050(2) 0.60350(2) 0.02107(5) Uani 1 1 d . . . . .
C3A C 0.4894(7) 0.1989(8) -0.0795(7) 0.040(2) Uiso 0.5 1 d . . P A 1
H3A H 0.555808 0.170231 -0.104547 0.049 Uiso 0.5 1 calc R U P A 1
C4A C 0.3981(7) 0.2119(8) -0.1245(7) 0.045(2) Uiso 0.5 1 d . . P A 1
C14A C 0.4122(9) 0.1730(10) -0.2058(9) 0.070(3) Uiso 0.5 1 d . . P A 1
H14A H 0.487398 0.142281 -0.216598 0.105 Uiso 0.5 1 calc R U P A 1
H14B H 0.384421 0.114535 -0.181893 0.105 Uiso 0.5 1 calc R U P A 1
H14C H 0.374032 0.237117 -0.271168 0.105 Uiso 0.5 1 calc R U P A 1
C5A C 0.2981(8) 0.2604(8) -0.0921(7) 0.045(2) Uiso 0.5 1 d . . P A 1
H5A H 0.235421 0.272666 -0.122625 0.054 Uiso 0.5 1 calc R U P A 1
C3C C 0.5019(8) 0.1618(8) -0.0557(7) 0.043(2) Uiso 0.5 1 d . . P A 2
H3C H 0.571180 0.116525 -0.063312 0.051 Uiso 0.5 1 calc R U P A 2
C4C C 0.4200(7) 0.1661(8) -0.0944(7) 0.046(2) Uiso 0.5 1 d . . P A 2
C14C C 0.4330(9) 0.1047(10) -0.1575(9) 0.071(3) Uiso 0.5 1 d . . P A 2
H14D H 0.363247 0.117999 -0.179513 0.107 Uiso 0.5 1 calc R U P A 2
H14E H 0.471396 0.133152 -0.218815 0.107 Uiso 0.5 1 calc R U P A 2
H14F H 0.472466 0.023591 -0.114559 0.107 Uiso 0.5 1 calc R U P A 2
C5C C 0.3189(7) 0.2235(8) -0.0763(7) 0.040(2) Uiso 0.5 1 d . . P A 2
H5C H 0.261920 0.221563 -0.102740 0.048 Uiso 0.5 1 calc R U P A 2
C2S C 0.8009(18) -0.168(2) 0.2829(18) 0.053(5) Uiso 0.2 1 d . . P B 3
H2SA H 0.758812 -0.108165 0.217998 0.080 Uiso 0.2 1 calc R U P B 3
H2SB H 0.778786 -0.145514 0.337355 0.080 Uiso 0.2 1 calc R U P B 3
H2SC H 0.790384 -0.237359 0.303523 0.080 Uiso 0.2 1 calc R U P B 3
C4S C 0.8100(5) -0.1138(6) 0.2575(5) 0.0656(16) Uiso 0.8 1 d . . P B 4
H4SA H 0.772231 -0.102363 0.199284 0.098 Uiso 0.8 1 calc R U P B 4
H4SB H 0.807840 -0.041387 0.244993 0.098 Uiso 0.8 1 calc R U P B 4
H4SC H 0.776487 -0.145546 0.321706 0.098 Uiso 0.8 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1S H1S 0.9500 . ?
C1S N1S 1.329(5) . ?
C1S O1S 1.209(5) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S N1S 1.445(6) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B C2B 1.505(4) . ?
C2B C1B 1.397(4) . ?
C2B C3B 1.384(4) . ?
C1B C6B 1.400(4) . ?
C1B I1B 2.129(3) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B C6B 1.516(4) . ?
C6B C5B 1.392(4) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.395(5) . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C14B C4B 1.516(4) . ?
C4B C3B 1.385(5) . ?
C3B H3B 0.9500 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16B C8B 1.503(4) . ?
C8B C7B 1.396(4) . ?
C8B C9B 1.386(4) . ?
C7B C12B 1.393(4) . ?
C7B I1B 2.129(3) . ?
C12B C18B 1.509(4) . ?
C12B C11B 1.396(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C11B H11B 0.9500 . ?
C11B C10B 1.391(5) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17B C10B 1.508(5) . ?
C10B C9B 1.393(5) . ?
C9B H9B 0.9500 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C6A 1.509(5) . ?
C6A C1A 1.389(5) . ?
C6A C5A 1.327(10) . ?
C6A C5C 1.485(10) . ?
C1A C2A 1.398(5) . ?
C1A I1A 2.119(3) . ?
C2A C13A 1.490(5) . ?
C2A C3A 1.371(10) . ?
C2A C3C 1.438(10) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C6S C5S 1.59(2) 2_746 ?
C6S C7S 0.866(19) 2_746 ?
C6S N2S 1.350(19) . ?
C6S N2S 1.102(18) 2_746 ?
C6S O3S 1.121(17) . ?
C5S C7S 1.971(19) 2_746 ?
C5S N2S 1.311(16) . ?
C5S N2S 1.948(16) 2_746 ?
C5S O2S 1.25(2) . ?
C7S N2S 1.451(19) . ?
C7S N2S 1.434(18) 2_746 ?
C7S O3S 0.92(3) 2_746 ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18A C12A 1.505(4) . ?
C12A C7A 1.402(4) . ?
C12A C11A 1.396(4) . ?
C7A C8A 1.396(4) . ?
C7A I1A 2.126(3) . ?
C8A C16A 1.501(4) . ?
C8A C9A 1.400(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17A C10A 1.506(4) . ?
C10A C11A 1.382(4) . ?
C11A H11A 0.9500 . ?
N1S C2S 1.53(2) . ?
N1S C4S 1.437(7) . ?
N2S N2S 0.680(16) 2_746 ?
O3 Mo3 1.705(2) . ?
O9 Mo3 1.699(2) . ?
O2 Mo2 1.714(2) . ?
O8 Mo2 1.912(2) . ?
O8 Mo3 1.9011(19) . ?
O7 Mo2 1.701(2) . ?
O6 Mo1 1.9160(18) . ?
O6 Mo2 1.9459(19) . ?
O5 Mo1 1.6975(19) . ?
O12 Mo4 1.9424(18) . ?
O12 Mo1 1.9826(18) . ?
O12 Mo3 2.3573(18) 2_656 ?
O13 Mo4 2.1307(17) . ?
O13 Mo4 2.3884(18) 2_656 ?
O13 Mo1 2.3471(17) . ?
O13 Mo2 2.4229(17) . ?
O13 Mo3 2.3600(18) . ?
O1 Mo1 1.7027(19) . ?
O10 Mo4 1.9559(18) . ?
O10 Mo1 2.3211(17) 2_656 ?
O10 Mo3 1.9967(17) . ?
O11 Mo4 1.7507(18) . ?
O11 Mo2 2.2905(18) 2_656 ?
O4 Mo4 1.6981(19) . ?
Mo4 Mo1 3.2038(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.422(13) . ?
C4A C14A 1.520(14) . ?
C4A C5A 1.416(13) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C5A H5A 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.314(13) . ?
C4C C14C 1.535(14) . ?
C4C C5C 1.381(13) . ?
C14C H14D 0.9800 . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C5C H5C 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
N1S C1S H1S 115.8 . . ?
O1S C1S H1S 115.8 . . ?
O1S C1S N1S 128.3(4) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C2B C13B H13D 109.5 . . ?
C2B C13B H13E 109.5 . . ?
C2B C13B H13F 109.5 . . ?
C1B C2B C13B 123.2(3) . . ?
C3B C2B C13B 119.7(3) . . ?
C3B C2B C1B 117.1(3) . . ?
C2B C1B C6B 123.3(3) . . ?
C2B C1B I1B 119.8(2) . . ?
C6B C1B I1B 116.9(2) . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C6B C15B H15D 109.5 . . ?
C6B C15B H15E 109.5 . . ?
C6B C15B H15F 109.5 . . ?
C1B C6B C15B 123.7(3) . . ?
C5B C6B C1B 116.7(3) . . ?
C5B C6B C15B 119.5(3) . . ?
C6B C5B H5B 119.1 . . ?
C6B C5B C4B 121.9(3) . . ?
C4B C5B H5B 119.1 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C4B C14B H14G 109.5 . . ?
C4B C14B H14H 109.5 . . ?
C4B C14B H14I 109.5 . . ?
C5B C4B C14B 121.2(3) . . ?
C3B C4B C5B 118.7(3) . . ?
C3B C4B C14B 120.0(3) . . ?
C2B C3B C4B 122.2(3) . . ?
C2B C3B H3B 118.9 . . ?
C4B C3B H3B 118.9 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C8B C16B H16D 109.5 . . ?
C8B C16B H16E 109.5 . . ?
C8B C16B H16F 109.5 . . ?
C7B C8B C16B 124.0(3) . . ?
C9B C8B C16B 119.3(3) . . ?
C9B C8B C7B 116.7(3) . . ?
C8B C7B I1B 117.7(2) . . ?
C12B C7B C8B 124.3(3) . . ?
C12B C7B I1B 117.9(2) . . ?
C7B C12B C18B 125.0(3) . . ?
C7B C12B C11B 116.1(3) . . ?
C11B C12B C18B 118.8(3) . . ?
C12B C18B H18D 109.5 . . ?
C12B C18B H18E 109.5 . . ?
C12B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C12B C11B H11B 118.9 . . ?
C10B C11B C12B 122.2(3) . . ?
C10B C11B H11B 118.9 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C10B C17B H17D 109.5 . . ?
C10B C17B H17E 109.5 . . ?
C10B C17B H17F 109.5 . . ?
C11B C10B C17B 121.0(3) . . ?
C11B C10B C9B 118.7(3) . . ?
C9B C10B C17B 120.2(3) . . ?
C8B C9B C10B 122.0(3) . . ?
C8B C9B H9B 119.0 . . ?
C10B C9B H9B 119.0 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C6A C15A H15A 109.5 . . ?
C6A C15A H15B 109.5 . . ?
C6A C15A H15C 109.5 . . ?
C1A C6A C15A 123.5(3) . . ?
C1A C6A C5C 111.6(5) . . ?
C5A C6A C15A 115.6(5) . . ?
C5A C6A C1A 120.4(5) . . ?
C5C C6A C15A 124.2(5) . . ?
C6A C1A C2A 124.7(3) . . ?
C6A C1A I1A 119.1(2) . . ?
C2A C1A I1A 116.2(2) . . ?
C1A C2A C13A 124.5(3) . . ?
C1A C2A C3C 118.4(5) . . ?
C3A C2A C1A 113.0(5) . . ?
C3A C2A C13A 122.0(5) . . ?
C3C C2A C13A 116.1(5) . . ?
C2A C13A H13A 109.5 . . ?
C2A C13A H13B 109.5 . . ?
C2A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C7S C6S C5S 138(2) 2_746 2_746 ?
C7S C6S N2S 94.2(19) 2_746 2_746 ?
C7S C6S N2S 77.2(17) 2_746 . ?
C7S C6S O3S 53.5(18) 2_746 . ?
N2S C6S C5S 82.7(11) . 2_746 ?
N2S C6S C5S 54.8(10) 2_746 2_746 ?
N2S C6S N2S 30.1(9) 2_746 . ?
N2S C6S O3S 143(2) 2_746 . ?
O3S C6S C5S 162(2) . 2_746 ?
O3S C6S N2S 115(2) . . ?
C6S C5S C7S 86.2(9) 2_746 2_746 ?
C6S C5S N2S 43.4(8) 2_746 2_746 ?
N2S C5S C6S 43.4(8) . 2_746 ?
N2S C5S C7S 46.6(8) . 2_746 ?
N2S C5S C7S 43.4(6) 2_746 2_746 ?
N2S C5S N2S 8.6(8) . 2_746 ?
O2S C5S C6S 163.9(16) . 2_746 ?
O2S C5S C7S 77.7(12) . 2_746 ?
O2S C5S N2S 120.6(13) . 2_746 ?
O2S C5S N2S 121.3(15) . . ?
C6S C7S C5S 105.9(17) 2_746 2_746 ?
C6S C7S N2S 66.7(15) 2_746 2_746 ?
C6S C7S N2S 49.3(14) 2_746 . ?
C6S C7S O3S 77.5(19) 2_746 2_746 ?
N2S C7S C5S 41.7(6) 2_746 2_746 ?
N2S C7S C5S 67.4(8) . 2_746 ?
N2S C7S N2S 27.3(7) 2_746 . ?
O3S C7S C5S 123(2) 2_746 2_746 ?
O3S C7S N2S 124(2) 2_746 . ?
O3S C7S N2S 124(2) 2_746 2_746 ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C12A C18A H18A 109.5 . . ?
C12A C18A H18B 109.5 . . ?
C12A C18A H18C 109.5 . . ?
C7A C12A C18A 124.6(3) . . ?
C11A C12A C18A 119.5(3) . . ?
C11A C12A C7A 115.9(3) . . ?
C12A C7A I1A 119.3(2) . . ?
C8A C7A C12A 124.0(3) . . ?
C8A C7A I1A 116.62(19) . . ?
C7A C8A C16A 124.0(3) . . ?
C7A C8A C9A 116.6(3) . . ?
C9A C8A C16A 119.4(3) . . ?
C8A C16A H16A 109.5 . . ?
C8A C16A H16B 109.5 . . ?
C8A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C8A C9A H9A 119.1 . . ?
C10A C9A C8A 121.8(3) . . ?
C10A C9A H9A 119.1 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C10A C17A H17A 109.5 . . ?
C10A C17A H17B 109.5 . . ?
C10A C17A H17C 109.5 . . ?
C9A C10A C17A 121.0(3) . . ?
C11A C10A C9A 118.9(3) . . ?
C11A C10A C17A 120.1(3) . . ?
C12A C11A H11A 118.6 . . ?
C10A C11A C12A 122.7(3) . . ?
C10A C11A H11A 118.6 . . ?
C1S N1S C3S 123.0(4) . . ?
C1S N1S C2S 113.5(9) . . ?
C1S N1S C4S 123.5(4) . . ?
C3S N1S C2S 118.5(9) . . ?
C4S N1S C3S 113.2(4) . . ?
C6S N2S C6S 149.9(9) 2_746 . ?
C6S N2S C5S 81.7(12) 2_746 . ?
C6S N2S C5S 97.5(11) 2_746 2_746 ?
C6S N2S C5S 53.9(8) . 2_746 ?
C6S N2S C7S 121.7(10) . . ?
C6S N2S C7S 149.2(14) 2_746 2_746 ?
C6S N2S C7S 36.6(10) 2_746 . ?
C6S N2S C7S 36.1(8) . 2_746 ?
C5S N2S C6S 125.0(12) . . ?
C5S N2S C5S 171.4(8) . 2_746 ?
C5S N2S C7S 113.3(11) . . ?
C5S N2S C7S 91.7(11) . 2_746 ?
C7S N2S C5S 69.1(8) . 2_746 ?
C7S N2S C5S 84.6(8) 2_746 2_746 ?
C7S N2S C7S 152.7(7) 2_746 . ?
N2S N2S C6S 96(2) 2_746 2_746 ?
N2S N2S C6S 54.3(17) 2_746 . ?
N2S N2S C5S 155(2) 2_746 . ?
N2S N2S C5S 16.7(16) 2_746 2_746 ?
N2S N2S C7S 77.7(19) 2_746 2_746 ?
N2S N2S C7S 75.0(18) 2_746 . ?
Mo3 O8 Mo2 118.20(10) . . ?
Mo1 O6 Mo2 116.11(9) . . ?
Mo4 O12 Mo1 109.42(8) . . ?
Mo4 O12 Mo3 111.71(8) . 2_656 ?
Mo1 O12 Mo3 102.54(7) . 2_656 ?
Mo4 O13 Mo4 103.58(7) . 2_656 ?
Mo4 O13 Mo1 91.24(6) . . ?
Mo4 O13 Mo2 164.01(9) . . ?
Mo4 O13 Mo2 92.40(6) 2_656 . ?
Mo4 O13 Mo3 91.61(6) . . ?
Mo1 O13 Mo4 96.76(6) . 2_656 ?
Mo1 O13 Mo2 86.78(6) . . ?
Mo1 O13 Mo3 164.51(8) . . ?
Mo3 O13 Mo4 97.36(6) . 2_656 ?
Mo3 O13 Mo2 86.30(6) . . ?
Mo4 O10 Mo1 111.44(8) . 2_656 ?
Mo4 O10 Mo3 109.28(8) . . ?
Mo3 O10 Mo1 103.37(7) . 2_656 ?
Mo4 O11 Mo2 117.87(9) . 2_656 ?
C7S O3S C6S 49.0(15) 2_746 . ?
O12 Mo4 O13 77.67(7) . 2_656 ?
O12 Mo4 O13 79.37(7) . . ?
O12 Mo4 O10 150.33(7) . . ?
O12 Mo4 Mo1 35.71(5) . . ?
O13 Mo4 O13 76.41(7) . 2_656 ?
O13 Mo4 Mo1 85.99(4) 2_656 . ?
O13 Mo4 Mo1 47.09(5) . . ?
O10 Mo4 O13 79.10(7) . . ?
O10 Mo4 O13 77.59(7) . 2_656 ?
O10 Mo4 Mo1 126.12(5) . . ?
O11 Mo4 O12 96.47(8) . . ?
O11 Mo4 O13 156.25(8) . . ?
O11 Mo4 O13 79.85(7) . 2_656 ?
O11 Mo4 O10 95.05(8) . . ?
O11 Mo4 Mo1 132.16(6) . . ?
O4 Mo4 O12 101.86(8) . . ?
O4 Mo4 O13 174.73(8) . 2_656 ?
O4 Mo4 O13 98.32(8) . . ?
O4 Mo4 O10 101.27(8) . . ?
O4 Mo4 O11 105.40(9) . . ?
O4 Mo4 Mo1 90.64(7) . . ?
O6 Mo1 O12 146.32(7) . . ?
O6 Mo1 O13 77.12(7) . . ?
O6 Mo1 O10 83.25(7) . 2_656 ?
O6 Mo1 Mo4 118.79(6) . . ?
O5 Mo1 O6 100.64(9) . . ?
O5 Mo1 O12 101.99(8) . . ?
O5 Mo1 O13 161.30(8) . . ?
O5 Mo1 O1 104.70(9) . . ?
O5 Mo1 O10 89.35(8) . 2_656 ?
O5 Mo1 Mo4 136.84(7) . . ?
O12 Mo1 O13 73.44(7) . . ?
O12 Mo1 O10 72.44(7) . 2_656 ?
O12 Mo1 Mo4 34.88(5) . . ?
O13 Mo1 Mo4 41.67(4) . . ?
O1 Mo1 O6 100.49(9) . . ?
O1 Mo1 O12 97.51(8) . . ?
O1 Mo1 O13 93.92(8) . . ?
O1 Mo1 O10 164.37(8) . 2_656 ?
O1 Mo1 Mo4 85.72(7) . . ?
O10 Mo1 O13 71.96(6) 2_656 . ?
O10 Mo1 Mo4 79.25(4) 2_656 . ?
O2 Mo2 O8 100.00(9) . . ?
O2 Mo2 O6 97.38(9) . . ?
O2 Mo2 O13 95.87(8) . . ?
O2 Mo2 O11 165.50(8) . 2_656 ?
O8 Mo2 O6 145.89(8) . . ?
O8 Mo2 O13 74.47(7) . . ?
O8 Mo2 O11 79.16(8) . 2_656 ?
O7 Mo2 O2 105.26(10) . . ?
O7 Mo2 O8 103.01(9) . . ?
O7 Mo2 O6 100.36(9) . . ?
O7 Mo2 O13 158.79(8) . . ?
O7 Mo2 O11 88.94(8) . 2_656 ?
O6 Mo2 O13 74.74(7) . . ?
O6 Mo2 O11 76.78(7) . 2_656 ?
O11 Mo2 O13 69.86(6) 2_656 . ?
O3 Mo3 O8 102.17(9) . . ?
O3 Mo3 O12 164.93(8) . 2_656 ?
O3 Mo3 O13 96.65(8) . . ?
O3 Mo3 O10 97.17(8) . . ?
O9 Mo3 O3 104.60(10) . . ?
O9 Mo3 O8 101.93(9) . . ?
O9 Mo3 O12 87.55(8) . 2_656 ?
O9 Mo3 O13 158.51(8) . . ?
O9 Mo3 O10 100.86(9) . . ?
O8 Mo3 O12 83.57(7) . 2_656 ?
O8 Mo3 O13 76.21(7) . . ?
O8 Mo3 O10 145.14(8) . . ?
O12 Mo3 O13 70.96(6) 2_656 . ?
O10 Mo3 O12 71.40(7) . 2_656 ?
O10 Mo3 O13 72.93(7) . . ?
C1A I1A C7A 97.35(11) . . ?
C7B I1B C1B 100.53(11) . . ?
C2A C3A H3A 118.2 . . ?
C2A C3A C4A 123.5(8) . . ?
C4A C3A H3A 118.2 . . ?
C3A C4A C14A 118.3(8) . . ?
C5A C4A C3A 118.9(8) . . ?
C5A C4A C14A 122.8(9) . . ?
C4A C14A H14A 109.5 . . ?
C4A C14A H14B 109.5 . . ?
C4A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C6A C5A C4A 118.5(8) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
C2A C3C H3C 119.9 . . ?
C4C C3C C2A 120.2(8) . . ?
C4C C3C H3C 119.9 . . ?
C3C C4C C14C 121.7(9) . . ?
C3C C4C C5C 120.6(9) . . ?
C5C C4C C14C 117.7(8) . . ?
C4C C14C H14D 109.5 . . ?
C4C C14C H14E 109.5 . . ?
C4C C14C H14F 109.5 . . ?
H14D C14C H14E 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?
C6A C5C H5C 118.0 . . ?
C4C C5C C6A 123.9(8) . . ?
C4C C5C H5C 118.0 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ph_DMSO
_database_code_depnum_ccdc_archive 'CCDC 2334363'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C12 H10 I), 2(C2 H6 O S), 2(Mo4 O13)'
_chemical_formula_sum            'C52 H52 I4 Mo8 O28 S2'
_chemical_formula_weight         2464.17
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0495(3)
_cell_length_b                   14.4726(3)
_cell_length_c                   20.8666(5)
_cell_angle_alpha                100.4640(10)
_cell_angle_beta                 98.6000(10)
_cell_angle_gamma                115.2890(10)
_cell_volume                     3387.69(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5971
_cell_measurement_theta_min      2.2755
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54964
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.597
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15472
_reflns_number_total             18461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.550
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         18461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+5.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: S2S(0.3) O3S(0.3) C4S(0.3) H4SA(0.3) H4SB(0.3) H4SC(0.3) C3S(0.3)
 H3SA(0.3) H3SB(0.3) H3SC(0.3) S3S(0.7) O2S(0.7) C6S(0.7) H6SA(0.7) H6SB(0.7)
 H6SC(0.7) C5S(0.7) H5SA(0.7) H5SB(0.7) H5SC(0.7)
2.a Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C3S(H3SA,H3SB,
 H3SC), C6S(H6SA,H6SB,H6SC), C5S(H5SA,H5SB,H5SC)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C2D(H2D), C3A(H3A), C3B(H3B), C3D(H3D), C2E(H2E),
 C4A(H4A), C4B(H4B), C4D(H4D), C3E(H3E), C5A(H5A), C5B(H5B), C5D(H5D), C4E(H4E),
  C6A(H6A), C6B(H6B), C6D(H6D), C5E(H5E), C6E(H6E), C8A(H8A), C8B(H8B),
 C8D(H8D), C9A(H9A), C9B(H9B), C9D(H9D), C8E(H8E), C10A(H10A), C10B(H10B),
 C10D(H10D), C9E(H9E), C11A(H11A), C11B(H11B), C11D(H11D), C10E(H10E),
 C12A(H12A), C12B(H12B), C12D(H12D), C11E(H11E), C12E(H12E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.9456(4) 0.7336(3) 0.3160(2) 0.0253(8) Uani 1 1 d . . . . .
C1B C 0.5873(4) 0.6642(3) -0.17152(18) 0.0225(8) Uani 1 1 d . . . . .
C1D C 0.4803(3) 0.9424(3) 0.17145(19) 0.0228(8) Uani 1 1 d . . . . .
C1S C 0.7033(4) 0.4077(3) -0.3262(2) 0.0341(10) Uani 1 1 d . . . . .
H1SA H 0.659740 0.341407 -0.362609 0.051 Uiso 1 1 calc R U . . .
H1SB H 0.723460 0.468339 -0.345396 0.051 Uiso 1 1 calc R U . . .
H1SC H 0.775294 0.410489 -0.301837 0.051 Uiso 1 1 calc R U . . .
C2A C 0.8325(4) 0.7068(4) 0.3219(2) 0.0397(11) Uani 1 1 d . . . . .
H2A H 0.768211 0.640614 0.296044 0.048 Uiso 1 1 calc R U . . .
C2B C 0.6291(4) 0.7297(3) -0.2124(2) 0.0306(9) Uani 1 1 d . . . . .
H2B H 0.710723 0.767352 -0.208860 0.037 Uiso 1 1 calc R U . . .
C2D C 0.4039(4) 0.8992(4) 0.1084(2) 0.0331(9) Uani 1 1 d . . . . .
H2D H 0.346018 0.826721 0.094220 0.040 Uiso 1 1 calc R U . . .
C1E C 0.9095(3) 0.7874(3) 0.68396(19) 0.0217(7) Uani 1 1 d . . . . .
C2S C 0.5108(4) 0.4339(4) -0.3223(3) 0.0402(11) Uani 1 1 d . . . . .
H2SA H 0.459712 0.368705 -0.358617 0.060 Uiso 1 1 calc R U . . .
H2SB H 0.463503 0.452542 -0.295432 0.060 Uiso 1 1 calc R U . . .
H2SC H 0.551894 0.491848 -0.341758 0.060 Uiso 1 1 calc R U . . .
C3A C 0.8165(5) 0.7793(4) 0.3666(3) 0.0514(14) Uani 1 1 d . . . . .
H3A H 0.739775 0.763384 0.371065 0.062 Uiso 1 1 calc R U . . .
C3B C 0.5480(5) 0.7387(4) -0.2588(2) 0.0384(11) Uani 1 1 d . . . . .
H3B H 0.574202 0.783620 -0.287254 0.046 Uiso 1 1 calc R U . . .
C3D C 0.4136(5) 0.9644(4) 0.0661(2) 0.0459(12) Uani 1 1 d . . . . .
H3D H 0.360609 0.937170 0.022717 0.055 Uiso 1 1 calc R U . . .
C2E C 1.0266(3) 0.8598(3) 0.69924(19) 0.0246(8) Uani 1 1 d . . . . .
H2E H 1.055290 0.908415 0.673306 0.030 Uiso 1 1 calc R U . . .
C4A C 0.9102(5) 0.8745(4) 0.4048(3) 0.0464(13) Uani 1 1 d . . . . .
H4A H 0.898043 0.923265 0.435835 0.056 Uiso 1 1 calc R U . . .
C4B C 0.4287(5) 0.6822(4) -0.2639(2) 0.0409(11) Uani 1 1 d . . . . .
H4B H 0.373457 0.687560 -0.296261 0.049 Uiso 1 1 calc R U . . .
C4D C 0.5009(5) 1.0695(4) 0.0869(2) 0.0450(12) Uani 1 1 d . . . . .
H4D H 0.507473 1.113867 0.057663 0.054 Uiso 1 1 calc R U . . .
C3E C 1.1015(4) 0.8590(3) 0.7542(2) 0.0283(9) Uani 1 1 d . . . . .
H3E H 1.182533 0.908608 0.766340 0.034 Uiso 1 1 calc R U . . .
C5A C 1.0227(4) 0.8993(4) 0.3977(2) 0.0389(11) Uani 1 1 d . . . . .
H5A H 1.087205 0.965250 0.423598 0.047 Uiso 1 1 calc R U . . .
C5B C 0.3906(4) 0.6179(4) -0.2216(3) 0.0394(11) Uani 1 1 d . . . . .
H5B H 0.309248 0.580201 -0.224500 0.047 Uiso 1 1 calc R U . . .
C5D C 0.5773(5) 1.1093(4) 0.1492(2) 0.0377(11) Uani 1 1 d . . . . .
H5D H 0.638011 1.180704 0.162282 0.045 Uiso 1 1 calc R U . . .
C4E C 1.0593(4) 0.7873(3) 0.7909(2) 0.0276(8) Uani 1 1 d . . . . .
H4E H 1.111464 0.788003 0.828218 0.033 Uiso 1 1 calc R U . . .
C6A C 1.0404(4) 0.8281(3) 0.3533(2) 0.0310(9) Uani 1 1 d . . . . .
H6A H 1.116940 0.844047 0.348492 0.037 Uiso 1 1 calc R U . . .
C6B C 0.4701(4) 0.6084(3) -0.1753(2) 0.0301(9) Uani 1 1 d . . . . .
H6B H 0.444278 0.563927 -0.146600 0.036 Uiso 1 1 calc R U . . .
C6D C 0.5678(4) 1.0471(3) 0.1941(2) 0.0281(8) Uani 1 1 d . . . . .
H6D H 0.618942 1.075172 0.238102 0.034 Uiso 1 1 calc R U . . .
C5E C 0.9418(4) 0.7143(3) 0.7739(2) 0.0306(9) Uani 1 1 d . . . . .
H5E H 0.913387 0.664173 0.799001 0.037 Uiso 1 1 calc R U . . .
C7A C 0.9871(3) 0.5404(3) 0.32200(18) 0.0219(7) Uani 1 1 d . . . . .
C7B C 0.7294(3) 0.7863(3) -0.02768(18) 0.0228(8) Uani 1 1 d . . . . .
C7D C 0.5818(3) 0.7932(3) 0.20627(19) 0.0207(7) Uani 1 1 d . . . . .
C6E C 0.8655(4) 0.7147(3) 0.7201(2) 0.0268(8) Uani 1 1 d . . . . .
H6E H 0.784313 0.665686 0.708252 0.032 Uiso 1 1 calc R U . . .
C8A C 0.9162(4) 0.4329(3) 0.3051(2) 0.0287(9) Uani 1 1 d . . . . .
H8A H 0.863000 0.395716 0.261847 0.034 Uiso 1 1 calc R U . . .
C8B C 0.6456(4) 0.7766(3) 0.0079(2) 0.0334(10) Uani 1 1 d . . . . .
H8B H 0.581804 0.709160 0.003417 0.040 Uiso 1 1 calc R U . . .
C8D C 0.7003(4) 0.8578(3) 0.2354(2) 0.0288(9) Uani 1 1 d . . . . .
H8D H 0.727788 0.921663 0.270098 0.035 Uiso 1 1 calc R U . . .
C7E C 0.7535(3) 0.6526(3) 0.53782(19) 0.0232(8) Uani 1 1 d . . . . .
C9A C 0.9248(4) 0.3799(3) 0.3537(2) 0.0357(10) Uani 1 1 d . . . . .
H9A H 0.876596 0.305376 0.343980 0.043 Uiso 1 1 calc R U . . .
C9B C 0.6574(4) 0.8677(3) 0.0501(2) 0.0382(11) Uani 1 1 d . . . . .
H9B H 0.602041 0.862788 0.075948 0.046 Uiso 1 1 calc R U . . .
C9D C 0.7778(4) 0.8259(3) 0.2123(2) 0.0345(10) Uani 1 1 d . . . . .
H9D H 0.859837 0.869037 0.230861 0.041 Uiso 1 1 calc R U . . .
C8E C 0.6605(4) 0.5621(3) 0.5407(2) 0.0400(11) Uani 1 1 d . . . . .
H8E H 0.615611 0.565434 0.572123 0.048 Uiso 1 1 calc R U . . .
C10A C 1.0033(5) 0.4357(4) 0.4156(2) 0.0382(11) Uani 1 1 d . . . . .
H10A H 1.009104 0.399358 0.448483 0.046 Uiso 1 1 calc R U . . .
C10B C 0.7484(4) 0.9658(3) 0.0554(2) 0.0363(11) Uani 1 1 d . . . . .
H10B H 0.754306 1.028075 0.083884 0.044 Uiso 1 1 calc R U . . .
C10D C 0.7368(4) 0.7322(3) 0.1626(2) 0.0325(9) Uani 1 1 d . . . . .
H10D H 0.790624 0.711603 0.146894 0.039 Uiso 1 1 calc R U . . .
C9E C 0.6333(5) 0.4657(4) 0.4968(2) 0.0462(13) Uani 1 1 d . . . . .
H9E H 0.570067 0.402136 0.498644 0.055 Uiso 1 1 calc R U . . .
C11A C 1.0742(4) 0.5449(4) 0.4308(2) 0.0357(10) Uani 1 1 d . . . . .
H11A H 1.128312 0.582520 0.473688 0.043 Uiso 1 1 calc R U . . .
C11B C 0.8311(4) 0.9736(3) 0.0193(2) 0.0366(10) Uani 1 1 d . . . . .
H11B H 0.893775 1.041290 0.022975 0.044 Uiso 1 1 calc R U . . .
C11D C 0.6166(4) 0.6676(3) 0.1354(2) 0.0277(9) Uani 1 1 d . . . . .
H11D H 0.588948 0.602023 0.102322 0.033 Uiso 1 1 calc R U . . .
C10E C 0.6967(4) 0.4619(3) 0.4513(2) 0.0386(11) Uani 1 1 d . . . . .
H10E H 0.678074 0.395526 0.421753 0.046 Uiso 1 1 calc R U . . .
C12A C 1.0661(4) 0.5983(3) 0.3839(2) 0.0281(8) Uani 1 1 d . . . . .
H12A H 1.113467 0.673002 0.393790 0.034 Uiso 1 1 calc R U . . .
C12B C 0.8227(4) 0.8829(3) -0.0224(2) 0.0311(9) Uani 1 1 d . . . . .
H12B H 0.879842 0.887272 -0.046743 0.037 Uiso 1 1 calc R U . . .
C12D C 0.5371(3) 0.6987(3) 0.15630(19) 0.0228(8) Uani 1 1 d . . . . .
H12D H 0.455099 0.656632 0.137038 0.027 Uiso 1 1 calc R U . . .
C11E C 0.7883(4) 0.5542(4) 0.4475(2) 0.0380(10) Uani 1 1 d . . . . .
H11E H 0.830410 0.550930 0.414507 0.046 Uiso 1 1 calc R U . . .
C12E C 0.8192(4) 0.6520(3) 0.4921(2) 0.0309(9) Uani 1 1 d . . . . .
H12E H 0.883093 0.715632 0.490850 0.037 Uiso 1 1 calc R U . . .
O1 O 0.8950(2) 0.3973(2) 0.14844(13) 0.0238(6) Uani 1 1 d . . . . .
O2 O 0.7526(2) 0.5195(2) 0.11999(13) 0.0227(5) Uani 1 1 d . . . . .
O1C O 0.5611(2) 0.81658(18) 0.36905(12) 0.0193(5) Uani 1 1 d . . . . .
O1S O 0.6890(3) 0.5168(2) -0.21606(15) 0.0343(7) Uani 1 1 d . . . . .
O3 O 0.9920(2) 0.72026(19) 0.13380(13) 0.0218(5) Uani 1 1 d . . . . .
O2C O 0.7178(2) 1.0543(2) 0.34501(13) 0.0242(6) Uani 1 1 d . . . . .
O4 O 1.1277(2) 0.5927(2) 0.16096(13) 0.0236(6) Uani 1 1 d . . . . .
O3C O 0.4694(2) 1.05966(19) 0.32702(12) 0.0212(5) Uani 1 1 d . . . . .
O5 O 0.8277(2) 0.21346(19) 0.05426(14) 0.0263(6) Uani 1 1 d . . . . .
O4C O 0.3318(2) 0.83944(18) 0.35130(12) 0.0180(5) Uani 1 1 d . . . . .
O6 O 0.7243(2) 0.34110(18) 0.03019(13) 0.0202(5) Uani 1 1 d . . . . .
O5C O 0.6552(2) 0.7970(2) 0.48687(13) 0.0222(5) Uani 1 1 d . . . . .
O7 O 0.5844(2) 0.4435(2) 0.00441(14) 0.0279(6) Uani 1 1 d . . . . .
O6C O 0.7537(2) 0.99403(18) 0.46018(12) 0.0175(5) Uani 1 1 d . . . . .
O8 O 0.8079(2) 0.61352(19) 0.01772(12) 0.0194(5) Uani 1 1 d . . . . .
O7C O 0.9004(2) 1.2000(2) 0.44735(14) 0.0273(6) Uani 1 1 d . . . . .
O9 O 1.0053(2) 0.7976(2) 0.02484(14) 0.0255(6) Uani 1 1 d . . . . .
O8C O 0.6765(2) 1.19767(18) 0.42719(12) 0.0188(5) Uani 1 1 d . . . . .
O10 O 1.1228(2) 0.67627(17) 0.04926(12) 0.0170(5) Uani 1 1 d . . . . .
O9C O 0.4799(2) 1.23205(19) 0.40948(13) 0.0214(5) Uani 1 1 d . . . . .
O11 O 1.2502(2) 0.56847(19) 0.07023(12) 0.0188(5) Uani 1 1 d . . . . .
O10C O 0.3689(2) 1.03308(17) 0.43646(12) 0.0143(5) Uani 1 1 d . . . . .
O12 O 1.0372(2) 0.39759(18) 0.06121(12) 0.0179(5) Uani 1 1 d . . . . .
O11C O 0.2468(2) 0.84128(18) 0.46237(12) 0.0162(5) Uani 1 1 d . . . . .
O13 O 0.9300(2) 0.51011(18) 0.04185(12) 0.0168(5) Uani 1 1 d . . . . .
O12C O 0.4502(2) 0.82437(17) 0.47160(11) 0.0139(5) Uani 1 1 d . . . . .
O13C O 0.5532(2) 1.00549(17) 0.44746(11) 0.0140(5) Uani 1 1 d . . . . .
S1S S 0.61528(9) 0.41300(7) -0.26979(5) 0.0273(2) Uani 1 1 d . . . . .
Mo1 Mo 0.86930(3) 0.34492(2) 0.06404(2) 0.01728(6) Uani 1 1 d . . . . .
Mo2 Mo 0.72717(3) 0.47591(2) 0.03492(2) 0.01764(6) Uani 1 1 d . . . . .
Mo1C Mo 0.60918(3) 0.87683(2) 0.45386(2) 0.01377(6) Uani 1 1 d . . . . .
Mo3 Mo 0.97397(3) 0.68408(2) 0.04828(2) 0.01656(6) Uani 1 1 d . . . . .
Mo2C Mo 0.75587(3) 1.11293(2) 0.42964(2) 0.01621(6) Uani 1 1 d . . . . .
Mo4 Mo 1.11177(3) 0.55140(2) 0.07749(2) 0.01485(6) Uani 1 1 d . . . . .
Mo3C Mo 0.51012(3) 1.12849(2) 0.40978(2) 0.01461(6) Uani 1 1 d . . . . .
Mo4C Mo 0.37449(2) 0.90069(2) 0.43542(2) 0.01214(6) Uani 1 1 d . . . . .
I1A I 0.97500(3) 0.62426(2) 0.25010(2) 0.02826(6) Uani 1 1 d . . . . .
I1B I 0.70599(2) 0.65025(2) -0.09866(2) 0.02587(6) Uani 1 1 d . . . . .
I1D I 0.46776(2) 0.84835(2) 0.23889(2) 0.02411(6) Uani 1 1 d . . . . .
I1E I 0.79190(2) 0.79556(2) 0.60672(2) 0.02897(6) Uani 1 1 d . . . . .
S2S S 0.8370(8) 0.9700(7) 0.7677(5) 0.098(2) Uiso 0.3 1 d . . P A 1
O3S O 0.8717(14) 0.9822(12) 0.7085(8) 0.061(4) Uiso 0.3 1 d . . P A 1
C4S C 0.779(3) 1.081(2) 0.7798(14) 0.040(6) Uiso 0.3 1 d . . P A 1
H4SA H 0.750622 1.082595 0.820627 0.060 Uiso 0.3 1 calc R U P A 1
H4SB H 0.843743 1.150715 0.783991 0.060 Uiso 0.3 1 calc R U P A 1
H4SC H 0.715290 1.062148 0.740620 0.060 Uiso 0.3 1 calc R U P A 1
C3S C 0.9640(19) 1.0301(19) 0.8406(13) 0.035(6) Uiso 0.3 1 d . . P A 1
H3SA H 0.937125 1.020393 0.881507 0.053 Uiso 0.3 1 calc R U P A 1
H3SB H 1.013774 0.995964 0.834412 0.053 Uiso 0.3 1 calc R U P A 1
H3SC H 1.008940 1.106223 0.845067 0.053 Uiso 0.3 1 calc R U P A 1
S3S S 0.88208(12) 1.04274(11) 0.76864(7) 0.0230(3) Uani 0.7 1 d . . P B 2
O2S O 0.8113(5) 0.9371(4) 0.7141(2) 0.0443(13) Uani 0.7 1 d . . P B 2
C6S C 0.9243(10) 1.0073(8) 0.8403(4) 0.051(3) Uani 0.7 1 d . . P B 2
H6SA H 0.970691 1.071397 0.878063 0.076 Uiso 0.7 1 calc R U P B 2
H6SB H 0.854300 0.959338 0.851853 0.076 Uiso 0.7 1 calc R U P B 2
H6SC H 0.971539 0.971432 0.830914 0.076 Uiso 0.7 1 calc R U P B 2
C5S C 0.7700(10) 1.0592(10) 0.7989(6) 0.069(4) Uani 0.7 1 d . . P B 2
H5SA H 0.804730 1.125705 0.834940 0.103 Uiso 0.7 1 calc R U P B 2
H5SB H 0.715923 1.061583 0.762005 0.103 Uiso 0.7 1 calc R U P B 2
H5SC H 0.727223 0.999401 0.816527 0.103 Uiso 0.7 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1A C2A 1.387(6) . ?
C1A C6A 1.374(6) . ?
C1A I1A 2.104(4) . ?
C1B C2B 1.384(5) . ?
C1B C6B 1.372(6) . ?
C1B I1B 2.104(4) . ?
C1D C2D 1.377(6) . ?
C1D C6D 1.387(6) . ?
C1D I1D 2.106(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S S1S 1.778(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.381(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.390(6) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.385(6) . ?
C1E C2E 1.379(5) . ?
C1E C6E 1.381(5) . ?
C1E I1E 2.110(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S S1S 1.782(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.378(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.391(7) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.390(7) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.395(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.389(7) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.366(7) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.376(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.377(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.377(6) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.396(6) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.383(6) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C6D H6D 0.9500 . ?
C5E H5E 0.9500 . ?
C5E C6E 1.388(6) . ?
C7A C8A 1.369(5) . ?
C7A C12A 1.380(6) . ?
C7A I1A 2.122(4) . ?
C7B C8B 1.386(6) . ?
C7B C12B 1.378(5) . ?
C7B I1B 2.110(4) . ?
C7D C8D 1.383(6) . ?
C7D C12D 1.384(5) . ?
C7D I1D 2.106(4) . ?
C6E H6E 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.398(6) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.379(6) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.391(6) . ?
C7E C8E 1.372(6) . ?
C7E C12E 1.377(6) . ?
C7E I1E 2.102(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.374(7) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(6) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.379(6) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.388(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.385(7) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.394(6) . ?
C9E H9E 0.9500 . ?
C9E C10E 1.359(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.370(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.388(6) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.391(5) . ?
C10E H10E 0.9500 . ?
C10E C11E 1.386(7) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C12D H12D 0.9500 . ?
C11E H11E 0.9500 . ?
C11E C12E 1.398(6) . ?
C12E H12E 0.9500 . ?
O1 Mo1 1.706(3) . ?
O2 Mo2 1.702(3) . ?
O1C Mo1C 1.711(2) . ?
O1S S1S 1.507(3) . ?
O3 Mo3 1.716(2) . ?
O2C Mo2C 1.709(3) . ?
O4 Mo4 1.686(3) . ?
O3C Mo3C 1.705(2) . ?
O5 Mo1 1.703(2) . ?
O4C Mo4C 1.702(2) . ?
O6 Mo1 1.891(3) . ?
O6 Mo2 1.920(2) . ?
O5C Mo1C 1.712(3) . ?
O7 Mo2 1.699(3) . ?
O6C Mo1C 1.887(2) . ?
O6C Mo2C 1.931(2) . ?
O8 Mo2 1.946(2) . ?
O8 Mo3 1.899(3) . ?
O7C Mo2C 1.695(3) . ?
O9 Mo3 1.698(2) . ?
O8C Mo2C 1.916(2) . ?
O8C Mo3C 1.903(2) . ?
O10 Mo1 2.352(2) 2_765 ?
O10 Mo3 1.990(2) . ?
O10 Mo4 1.956(2) . ?
O9C Mo3C 1.706(2) . ?
O11 Mo2 2.271(2) 2_765 ?
O11 Mo4 1.750(2) . ?
O10C Mo1C 2.328(2) 2_676 ?
O10C Mo3C 2.006(2) . ?
O10C Mo4C 1.945(2) . ?
O12 Mo1 2.004(2) . ?
O12 Mo3 2.326(2) 2_765 ?
O12 Mo4 1.948(2) . ?
O11C Mo2C 2.240(2) 2_676 ?
O11C Mo4C 1.750(2) . ?
O13 Mo1 2.335(2) . ?
O13 Mo2 2.451(2) . ?
O13 Mo3 2.304(2) . ?
O13 Mo4 2.380(2) 2_765 ?
O13 Mo4 2.154(2) . ?
O12C Mo1C 2.000(2) . ?
O12C Mo3C 2.358(2) 2_676 ?
O12C Mo4C 1.944(2) . ?
O13C Mo1C 2.289(2) . ?
O13C Mo3C 2.310(2) . ?
O13C Mo4C 2.114(2) . ?
O13C Mo4C 2.391(2) 2_676 ?
Mo1C Mo4C 3.2009(4) . ?
Mo3 Mo4 3.2157(4) . ?
Mo3C Mo4C 3.1980(4) . ?
S2S O3S 1.393(17) . ?
S2S C4S 2.04(3) . ?
S2S C3S 1.83(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
S3S O2S 1.527(5) . ?
S3S C6S 1.753(10) . ?
S3S C5S 1.764(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

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
C2A C1A I1A 119.3(3) . . ?
C6A C1A C2A 122.4(4) . . ?
C6A C1A I1A 118.3(3) . . ?
C2B C1B I1B 119.7(3) . . ?
C6B C1B C2B 122.7(4) . . ?
C6B C1B I1B 117.6(3) . . ?
C2D C1D C6D 123.3(4) . . ?
C2D C1D I1D 120.0(3) . . ?
C6D C1D I1D 116.7(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
C1A C2A H2A 121.1 . . ?
C3A C2A C1A 117.9(4) . . ?
C3A C2A H2A 121.1 . . ?
C1B C2B H2B 121.0 . . ?
C1B C2B C3B 117.9(4) . . ?
C3B C2B H2B 121.0 . . ?
C1D C2D H2D 120.9 . . ?
C1D C2D C3D 118.2(4) . . ?
C3D C2D H2D 120.9 . . ?
C2E C1E C6E 122.5(4) . . ?
C2E C1E I1E 118.4(3) . . ?
C6E C1E I1E 118.9(3) . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 120.9(5) . . ?
C4A C3A H3A 119.5 . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.4(4) . . ?
C4B C3B H3B 119.8 . . ?
C2D C3D H3D 119.9 . . ?
C2D C3D C4D 120.1(4) . . ?
C4D C3D H3D 119.9 . . ?
C1E C2E H2E 121.2 . . ?
C1E C2E C3E 117.6(3) . . ?
C3E C2E H2E 121.2 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.9(4) . . ?
C5A C4A H4A 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.8(4) . . ?
C5B C4B H4B 120.1 . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D C3D 120.3(4) . . ?
C5D C4D H4D 119.8 . . ?
C2E C3E H3E 119.6 . . ?
C4E C3E C2E 120.7(4) . . ?
C4E C3E H3E 119.6 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0(4) . . ?
C6A C5A H5A 120.0 . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B C4B 120.4(4) . . ?
C6B C5B H5B 119.8 . . ?
C4D C5D H5D 119.4 . . ?
C4D C5D C6D 121.2(4) . . ?
C6D C5D H5D 119.4 . . ?
C3E C4E H4E 119.7 . . ?
C3E C4E C5E 120.6(4) . . ?
C5E C4E H4E 119.7 . . ?
C1A C6A C5A 118.9(4) . . ?
C1A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C1B C6B C5B 118.8(4) . . ?
C1B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
C1D C6D C5D 116.9(4) . . ?
C1D C6D H6D 121.6 . . ?
C5D C6D H6D 121.6 . . ?
C4E C5E H5E 120.2 . . ?
C4E C5E C6E 119.5(4) . . ?
C6E C5E H5E 120.2 . . ?
C8A C7A C12A 123.6(4) . . ?
C8A C7A I1A 118.8(3) . . ?
C12A C7A I1A 117.6(3) . . ?
C8B C7B I1B 118.8(3) . . ?
C12B C7B C8B 122.4(4) . . ?
C12B C7B I1B 118.6(3) . . ?
C8D C7D C12D 123.5(3) . . ?
C8D C7D I1D 116.5(3) . . ?
C12D C7D I1D 119.9(3) . . ?
C1E C6E C5E 119.0(4) . . ?
C1E C6E H6E 120.5 . . ?
C5E C6E H6E 120.5 . . ?
C7A C8A H8A 121.2 . . ?
C7A C8A C9A 117.6(4) . . ?
C9A C8A H8A 121.2 . . ?
C7B C8B H8B 121.0 . . ?
C9B C8B C7B 118.0(4) . . ?
C9B C8B H8B 121.0 . . ?
C7D C8D H8D 121.2 . . ?
C7D C8D C9D 117.7(4) . . ?
C9D C8D H8D 121.2 . . ?
C8E C7E C12E 122.7(4) . . ?
C8E C7E I1E 116.8(3) . . ?
C12E C7E I1E 120.5(3) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.9(4) . . ?
C10A C9A H9A 120.1 . . ?
C8B C9B H9B 119.5 . . ?
C8B C9B C10B 120.9(4) . . ?
C10B C9B H9B 119.5 . . ?
C8D C9D H9D 119.7 . . ?
C10D C9D C8D 120.6(4) . . ?
C10D C9D H9D 119.7 . . ?
C7E C8E H8E 120.6 . . ?
C7E C8E C9E 118.7(4) . . ?
C9E C8E H8E 120.6 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.8(4) . . ?
C11A C10A H10A 119.6 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0(4) . . ?
C11B C10B H10B 120.0 . . ?
C9D C10D H10D 119.9 . . ?
C9D C10D C11D 120.3(4) . . ?
C11D C10D H10D 119.9 . . ?
C8E C9E H9E 119.9 . . ?
C10E C9E C8E 120.3(4) . . ?
C10E C9E H9E 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.2(4) . . ?
C12A C11A H11A 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C10B C11B C12B 120.2(4) . . ?
C12B C11B H11B 119.9 . . ?
C10D C11D H11D 119.8 . . ?
C12D C11D C10D 120.4(4) . . ?
C12D C11D H11D 119.8 . . ?
C9E C10E H10E 119.8 . . ?
C9E C10E C11E 120.5(4) . . ?
C11E C10E H10E 119.8 . . ?
C7A C12A H12A 121.0 . . ?
C11A C12A C7A 118.0(4) . . ?
C11A C12A H12A 121.0 . . ?
C7B C12B C11B 118.4(4) . . ?
C7B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C7D C12D C11D 117.5(4) . . ?
C7D C12D H12D 121.3 . . ?
C11D C12D H12D 121.3 . . ?
C10E C11E H11E 119.8 . . ?
C10E C11E C12E 120.4(4) . . ?
C12E C11E H11E 119.8 . . ?
C7E C12E C11E 117.4(4) . . ?
C7E C12E H12E 121.3 . . ?
C11E C12E H12E 121.3 . . ?
Mo1 O6 Mo2 116.37(12) . . ?
Mo1C O6C Mo2C 119.89(13) . . ?
Mo3 O8 Mo2 116.31(12) . . ?
Mo3C O8C Mo2C 118.36(12) . . ?
Mo3 O10 Mo1 103.41(10) . 2_765 ?
Mo4 O10 Mo1 110.29(10) . 2_765 ?
Mo4 O10 Mo3 109.18(11) . . ?
Mo4 O11 Mo2 117.77(12) . 2_765 ?
Mo3C O10C Mo1C 104.77(9) . 2_676 ?
Mo4C O10C Mo1C 110.10(10) . 2_676 ?
Mo4C O10C Mo3C 108.08(11) . . ?
Mo1 O12 Mo3 103.89(11) . 2_765 ?
Mo4 O12 Mo1 109.17(11) . . ?
Mo4 O12 Mo3 110.46(10) . 2_765 ?
Mo4C O11C Mo2C 121.75(12) . 2_676 ?
Mo1 O13 Mo2 85.13(8) . . ?
Mo1 O13 Mo4 97.39(8) . 2_765 ?
Mo3 O13 Mo1 163.29(11) . . ?
Mo3 O13 Mo2 86.69(8) . . ?
Mo3 O13 Mo4 97.32(9) . 2_765 ?
Mo4 O13 Mo1 91.61(9) . . ?
Mo4 O13 Mo2 164.04(12) . . ?
Mo4 O13 Mo2 91.22(8) 2_765 . ?
Mo4 O13 Mo3 92.29(9) . . ?
Mo4 O13 Mo4 104.70(9) . 2_765 ?
Mo1C O12C Mo3C 103.89(10) . 2_676 ?
Mo4C O12C Mo1C 108.48(10) . . ?
Mo4C O12C Mo3C 109.90(10) . 2_676 ?
Mo1C O13C Mo3C 162.58(11) . . ?
Mo1C O13C Mo4C 97.12(8) . 2_676 ?
Mo3C O13C Mo4C 97.34(8) . 2_676 ?
Mo4C O13C Mo1C 93.18(8) . . ?
Mo4C O13C Mo3C 92.49(9) . . ?
Mo4C O13C Mo4C 104.74(9) . 2_676 ?
C1S S1S C2S 99.0(2) . . ?
O1S S1S C1S 105.65(19) . . ?
O1S S1S C2S 105.4(2) . . ?
O1 Mo1 O6 101.65(12) . . ?
O1 Mo1 O10 162.99(10) . 2_765 ?
O1 Mo1 O12 97.06(12) . . ?
O1 Mo1 O13 93.22(10) . . ?
O5 Mo1 O1 104.85(13) . . ?
O5 Mo1 O6 101.38(12) . . ?
O5 Mo1 O10 89.91(11) . 2_765 ?
O5 Mo1 O12 100.12(12) . . ?
O5 Mo1 O13 161.52(11) . . ?
O6 Mo1 O10 83.23(10) . 2_765 ?
O6 Mo1 O12 146.67(10) . . ?
O6 Mo1 O13 78.21(9) . . ?
O12 Mo1 O10 71.62(9) . 2_765 ?
O12 Mo1 O13 73.39(9) . . ?
O13 Mo1 O10 71.65(8) . 2_765 ?
O2 Mo2 O6 98.40(12) . . ?
O2 Mo2 O8 97.98(11) . . ?
O2 Mo2 O11 163.26(11) . 2_765 ?
O2 Mo2 O13 93.06(11) . . ?
O6 Mo2 O8 144.95(10) . . ?
O6 Mo2 O11 78.12(10) . 2_765 ?
O6 Mo2 O13 74.78(9) . . ?
O7 Mo2 O2 104.53(13) . . ?
O7 Mo2 O6 103.79(12) . . ?
O7 Mo2 O8 101.75(12) . . ?
O7 Mo2 O11 92.19(11) . 2_765 ?
O7 Mo2 O13 162.33(11) . . ?
O8 Mo2 O11 77.31(9) . 2_765 ?
O8 Mo2 O13 73.59(9) . . ?
O11 Mo2 O13 70.21(8) 2_765 . ?
O1C Mo1C O5C 104.09(12) . . ?
O1C Mo1C O6C 101.80(11) . . ?
O1C Mo1C O10C 164.55(10) . 2_676 ?
O1C Mo1C O12C 96.18(11) . . ?
O1C Mo1C O13C 94.85(10) . . ?
O1C Mo1C Mo4C 85.23(9) . . ?
O5C Mo1C O6C 101.29(12) . . ?
O5C Mo1C O10C 88.13(10) . 2_676 ?
O5C Mo1C O12C 99.90(11) . . ?
O5C Mo1C O13C 160.54(10) . . ?
O5C Mo1C Mo4C 135.05(9) . . ?
O6C Mo1C O10C 84.68(9) . 2_676 ?
O6C Mo1C O12C 147.81(9) . . ?
O6C Mo1C O13C 78.77(9) . . ?
O6C Mo1C Mo4C 119.99(7) . . ?
O10C Mo1C Mo4C 79.41(6) 2_676 . ?
O12C Mo1C O10C 72.07(9) . 2_676 ?
O12C Mo1C O13C 73.26(8) . . ?
O12C Mo1C Mo4C 35.17(6) . . ?
O13C Mo1C O10C 72.46(8) . 2_676 ?
O13C Mo1C Mo4C 41.25(6) . . ?
O3 Mo3 O8 100.66(11) . . ?
O3 Mo3 O10 97.97(11) . . ?
O3 Mo3 O12 165.25(10) . 2_765 ?
O3 Mo3 O13 94.71(10) . . ?
O3 Mo3 Mo4 86.27(9) . . ?
O8 Mo3 O10 147.32(10) . . ?
O8 Mo3 O12 83.39(10) . 2_765 ?
O8 Mo3 O13 78.05(9) . . ?
O8 Mo3 Mo4 120.05(7) . . ?
O9 Mo3 O3 104.93(12) . . ?
O9 Mo3 O8 100.23(12) . . ?
O9 Mo3 O10 100.58(11) . . ?
O9 Mo3 O12 88.11(11) . 2_765 ?
O9 Mo3 O13 160.21(11) . . ?
O9 Mo3 Mo4 135.63(9) . . ?
O10 Mo3 O12 72.43(9) . 2_765 ?
O10 Mo3 O13 73.85(9) . . ?
O10 Mo3 Mo4 35.06(6) . . ?
O12 Mo3 Mo4 79.49(6) 2_765 . ?
O13 Mo3 O12 72.10(8) . 2_765 ?
O13 Mo3 Mo4 42.01(6) . . ?
O2C Mo2C O6C 97.65(11) . . ?
O2C Mo2C O8C 97.80(12) . . ?
O2C Mo2C O11C 163.96(11) . 2_676 ?
O6C Mo2C O11C 77.73(9) . 2_676 ?
O7C Mo2C O2C 104.42(13) . . ?
O7C Mo2C O6C 104.03(12) . . ?
O7C Mo2C O8C 105.29(12) . . ?
O7C Mo2C O11C 91.62(11) . 2_676 ?
O8C Mo2C O6C 142.07(10) . . ?
O8C Mo2C O11C 77.91(10) . 2_676 ?
O4 Mo4 O10 101.18(11) . . ?
O4 Mo4 O11 104.77(12) . . ?
O4 Mo4 O12 101.85(11) . . ?
O4 Mo4 O13 99.12(11) . . ?
O4 Mo4 O13 174.42(11) . 2_765 ?
O4 Mo4 Mo3 90.54(9) . . ?
O10 Mo4 O13 77.81(9) . 2_765 ?
O10 Mo4 O13 78.03(9) . . ?
O10 Mo4 Mo3 35.76(7) . . ?
O11 Mo4 O10 96.32(11) . . ?
O11 Mo4 O12 96.93(11) . . ?
O11 Mo4 O13 80.81(10) . 2_765 ?
O11 Mo4 O13 156.10(10) . . ?
O11 Mo4 Mo3 132.07(8) . . ?
O12 Mo4 O10 149.45(10) . . ?
O12 Mo4 O13 78.73(9) . . ?
O12 Mo4 O13 77.31(9) . 2_765 ?
O12 Mo4 Mo3 124.41(7) . . ?
O13 Mo4 O13 75.30(9) . 2_765 ?
O13 Mo4 Mo3 45.71(6) . . ?
O13 Mo4 Mo3 85.49(6) 2_765 . ?
O3C Mo3C O8C 101.69(12) . . ?
O3C Mo3C O9C 104.62(12) . . ?
O3C Mo3C O10C 97.88(11) . . ?
O3C Mo3C O12C 163.89(10) . 2_676 ?
O3C Mo3C O13C 93.73(10) . . ?
O3C Mo3C Mo4C 85.30(8) . . ?
O8C Mo3C O10C 147.02(10) . . ?
O8C Mo3C O12C 83.29(9) . 2_676 ?
O8C Mo3C O13C 79.20(9) . . ?
O8C Mo3C Mo4C 120.53(7) . . ?
O9C Mo3C O8C 101.62(11) . . ?
O9C Mo3C O10C 98.75(11) . . ?
O9C Mo3C O12C 89.14(10) . 2_676 ?
O9C Mo3C O13C 160.95(10) . . ?
O9C Mo3C Mo4C 133.98(9) . . ?
O10C Mo3C O12C 71.31(9) . 2_676 ?
O10C Mo3C O13C 73.23(9) . . ?
O10C Mo3C Mo4C 35.31(6) . . ?
O12C Mo3C Mo4C 79.04(5) 2_676 . ?
O13C Mo3C O12C 71.98(8) . 2_676 ?
O13C Mo3C Mo4C 41.33(6) . . ?
O4C Mo4C O10C 101.68(11) . . ?
O4C Mo4C O11C 103.70(11) . . ?
O4C Mo4C O12C 102.11(11) . . ?
O4C Mo4C O13C 100.96(10) . . ?
O4C Mo4C O13C 176.19(10) . 2_676 ?
O4C Mo4C Mo1C 92.23(8) . . ?
O4C Mo4C Mo3C 91.37(8) . . ?
O10C Mo4C O13C 79.03(9) . . ?
O10C Mo4C O13C 77.28(9) . 2_676 ?
O10C Mo4C Mo1C 124.57(7) . . ?
O10C Mo4C Mo3C 36.61(7) . . ?
O11C Mo4C O10C 96.04(10) . . ?
O11C Mo4C O12C 96.07(10) . . ?
O11C Mo4C O13C 80.09(9) . 2_676 ?
O11C Mo4C O13C 155.34(10) . . ?
O11C Mo4C Mo1C 132.38(8) . . ?
O11C Mo4C Mo3C 132.63(8) . . ?
O12C Mo4C O10C 149.83(10) . . ?
O12C Mo4C O13C 77.76(8) . 2_676 ?
O12C Mo4C O13C 78.46(9) . . ?
O12C Mo4C Mo1C 36.35(7) . . ?
O12C Mo4C Mo3C 124.62(7) . . ?
O13C Mo4C O13C 75.25(9) . 2_676 ?
O13C Mo4C Mo1C 85.44(6) 2_676 . ?
O13C Mo4C Mo1C 45.57(6) . . ?
O13C Mo4C Mo3C 46.18(6) . . ?
O13C Mo4C Mo3C 85.64(5) 2_676 . ?
Mo3C Mo4C Mo1C 90.539(10) . . ?
C1A I1A C7A 93.82(14) . . ?
C1B I1B C7B 91.94(14) . . ?
C7D I1D C1D 95.17(14) . . ?
C7E I1E C1E 96.28(14) . . ?
O3S S2S C4S 98.7(10) . . ?
O3S S2S C3S 111.2(12) . . ?
C3S S2S C4S 100.8(13) . . ?
S2S C4S H4SA 109.5 . . ?
S2S C4S H4SB 109.5 . . ?
S2S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
S2S C3S H3SA 109.5 . . ?
S2S C3S H3SB 109.5 . . ?
S2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S S3S C6S 104.2(4) . . ?
O2S S3S C5S 101.4(4) . . ?
C6S S3S C5S 91.7(6) . . ?
S3S C6S H6SA 109.5 . . ?
S3S C6S H6SB 109.5 . . ?
S3S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
S3S C5S H5SA 109.5 . . ?
S3S C5S H5SB 109.5 . . ?
S3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A -1.0(8) . . . . ?
C1B C2B C3B C4B -0.7(7) . . . . ?
C1D C2D C3D C4D 1.8(7) . . . . ?
C2A C1A C6A C5A -0.5(7) . . . . ?
C2A C3A C4A C5A 1.0(8) . . . . ?
C2B C1B C6B C5B -0.2(6) . . . . ?
C2B C3B C4B C5B 1.1(7) . . . . ?
C2D C1D C6D C5D -0.7(6) . . . . ?
C2D C3D C4D C5D -0.2(8) . . . . ?
C1E C2E C3E C4E 0.8(6) . . . . ?
C3A C4A C5A C6A -0.8(8) . . . . ?
C3B C4B C5B C6B -1.1(7) . . . . ?
C3D C4D C5D C6D -1.9(8) . . . . ?
C2E C1E C6E C5E 0.1(6) . . . . ?
C2E C3E C4E C5E 0.2(6) . . . . ?
C4A C5A C6A C1A 0.6(7) . . . . ?
C4B C5B C6B C1B 0.6(7) . . . . ?
C4D C5D C6D C1D 2.3(7) . . . . ?
C3E C4E C5E C6E -1.1(6) . . . . ?
C4E C5E C6E C1E 0.9(6) . . . . ?
C6A C1A C2A C3A 0.7(7) . . . . ?
C6B C1B C2B C3B 0.2(6) . . . . ?
C6D C1D C2D C3D -1.3(7) . . . . ?
C7A C8A C9A C10A -0.5(6) . . . . ?
C7B C8B C9B C10B 1.6(7) . . . . ?
C7D C8D C9D C10D -0.9(7) . . . . ?
C6E C1E C2E C3E -1.0(6) . . . . ?
C8A C7A C12A C11A 0.4(6) . . . . ?
C8A C9A C10A C11A 0.3(7) . . . . ?
C8B C7B C12B C11B -1.2(6) . . . . ?
C8B C9B C10B C11B -1.5(7) . . . . ?
C8D C7D C12D C11D 0.6(6) . . . . ?
C8D C9D C10D C11D -0.6(7) . . . . ?
C7E C8E C9E C10E -1.1(8) . . . . ?
C9A C10A C11A C12A 0.3(7) . . . . ?
C9B C10B C11B C12B 0.1(7) . . . . ?
C9D C10D C11D C12D 2.2(7) . . . . ?
C8E C7E C12E C11E -0.2(7) . . . . ?
C8E C9E C10E C11E -0.7(8) . . . . ?
C10A C11A C12A C7A -0.6(7) . . . . ?
C10B C11B C12B C7B 1.3(7) . . . . ?
C10D C11D C12D C7D -2.2(6) . . . . ?
C9E C10E C11E C12E 2.1(8) . . . . ?
C10E C11E C12E C7E -1.6(7) . . . . ?
C12A C7A C8A C9A 0.2(6) . . . . ?
C12B C7B C8B C9B -0.2(7) . . . . ?
C12D C7D C8D C9D 0.9(6) . . . . ?
C12E C7E C8E C9E 1.6(7) . . . . ?
Mo2 O6 Mo1 O1 69.33(15) . . . . ?
Mo2 O6 Mo1 O5 177.30(14) . . . . ?
Mo2 O6 Mo1 O10 -94.16(13) . . . 2_765 ?
Mo2 O6 Mo1 O12 -53.5(2) . . . . ?
Mo2 O6 Mo1 O13 -21.56(12) . . . . ?
Mo2 O8 Mo3 O3 -71.37(15) . . . . ?
Mo2 O8 Mo3 O9 -178.86(14) . . . . ?
Mo2 O8 Mo3 O10 52.3(2) . . . . ?
Mo2 O8 Mo3 O12 94.28(13) . . . 2_765 ?
Mo2 O8 Mo3 O13 21.24(12) . . . . ?
Mo2 O8 Mo3 Mo4 20.48(16) . . . . ?
Mo2 O11 Mo4 O4 -179.46(13) 2_765 . . . ?
Mo2 O11 Mo4 O10 -76.11(13) 2_765 . . . ?
Mo2 O11 Mo4 O12 76.30(13) 2_765 . . . ?
Mo2 O11 Mo4 O13 -1.5(3) 2_765 . . . ?
Mo2 O11 Mo4 O13 0.41(11) 2_765 . . 2_765 ?
Mo2 O11 Mo4 Mo3 -74.91(14) 2_765 . . . ?
Mo2C O6C Mo1C O1C 73.05(15) . . . . ?
Mo2C O6C Mo1C O5C -179.78(14) . . . . ?
Mo2C O6C Mo1C O10C -92.76(13) . . . 2_676 ?
Mo2C O6C Mo1C O12C -49.5(3) . . . . ?
Mo2C O6C Mo1C O13C -19.62(12) . . . . ?
Mo2C O6C Mo1C Mo4C -18.25(16) . . . . ?
Mo2C O11C Mo4C O4C 179.73(13) 2_676 . . . ?
Mo2C O11C Mo4C O10C -76.66(14) 2_676 . . . ?
Mo2C O11C Mo4C O12C 75.66(14) 2_676 . . . ?
Mo2C O11C Mo4C O13C 0.2(3) 2_676 . . . ?
Mo2C O11C Mo4C O13C -0.75(12) 2_676 . . 2_676 ?
Mo2C O11C Mo4C Mo1C 73.67(15) 2_676 . . . ?
Mo2C O11C Mo4C Mo3C -75.34(16) 2_676 . . . ?
I1A C1A C2A C3A 178.7(4) . . . . ?
I1A C1A C6A C5A -178.6(3) . . . . ?
I1A C7A C8A C9A -179.1(3) . . . . ?
I1A C7A C12A C11A 179.7(3) . . . . ?
I1B C1B C2B C3B -178.5(3) . . . . ?
I1B C1B C6B C5B 178.6(3) . . . . ?
I1B C7B C8B C9B -174.9(3) . . . . ?
I1B C7B C12B C11B 173.5(3) . . . . ?
I1D C1D C2D C3D 178.7(3) . . . . ?
I1D C1D C6D C5D 179.3(3) . . . . ?
I1D C7D C8D C9D -176.7(3) . . . . ?
I1D C7D C12D C11D 178.2(3) . . . . ?
I1E C1E C2E C3E 174.7(3) . . . . ?
I1E C1E C6E C5E -175.5(3) . . . . ?
I1E C7E C8E C9E -179.0(4) . . . . ?
I1E C7E C12E C11E -179.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2334364'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
#1.7DMSO molecules per formula unit from SQUEEZE
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H36 N), 2(C16 H18 I), Mo8 O26'
_chemical_formula_sum            'C64 H108 I2 Mo8 N2 O26'
_chemical_formula_weight         2342.84
_chemical_melting_point          ?
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7278(3)
_cell_length_b                   16.3027(3)
_cell_length_c                   18.7455(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.5660(10)
_cell_angle_gamma                90
_cell_volume                     4500.13(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4625
_cell_measurement_theta_min      2.4389
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11673
_reflns_number_total             13758
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         13758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+2.0609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C5B(H5BA,H5BB), C9B(H9B1,H9B2), C6B(H6BA,H6BB), C15B(H15D,
 H15E), C13B(H13A,H13B), C11B(H11B,H11C), C3B(H3BA,H3BB), C2B(H2BA,H2BB),
 C10B(H10A,H10B), C14B(H14D,H14E), C7B(H7BA,H7BB)
1.b Me refined with riding coordinates:
 C8B(H8BA,H8BB,H8BC), C12B(H12A,H12B,H12C), C14A(H14A,H14B,H14C), C16B(H16D,
 H16E,H16F), C4B(H4BA,H4BB,H4BC)
1.c Aromatic/amide H refined with riding coordinates:
 C8A(H8AA), C3A(H3AA), C6A(H6AA), C11A(H11A), C10A(H10C), C4A(H4AA)
1.d Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C13A(H13C,H13D,H13E), C16A(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1B C 0.50112(15) 0.41492(13) 0.18949(12) 0.0315(5) Uani 1 1 d . . . . .
H1BA H 0.469461 0.430221 0.224812 0.038 Uiso 1 1 calc R U . . .
H1BB H 0.553566 0.452402 0.199589 0.038 Uiso 1 1 calc R U . . .
C8A C 1.02051(14) 0.55147(12) 0.65084(11) 0.0245(4) Uani 1 1 d . . . . .
H8AA H 1.006243 0.537690 0.694581 0.029 Uiso 1 1 calc R U . . .
C5B C 0.58862(15) 0.30072(13) 0.15778(12) 0.0292(5) Uani 1 1 d . . . . .
H5BA H 0.544431 0.292662 0.105575 0.035 Uiso 1 1 calc R U . . .
H5BB H 0.617121 0.246922 0.176140 0.035 Uiso 1 1 calc R U . . .
C9B C 0.59854(15) 0.33093(13) 0.29236(12) 0.0296(5) Uani 1 1 d . . . . .
H9B1 H 0.643477 0.375323 0.298334 0.036 Uiso 1 1 calc R U . . .
H9B2 H 0.560555 0.346766 0.322505 0.036 Uiso 1 1 calc R U . . .
C1A C 0.88879(13) 0.75626(12) 0.63729(11) 0.0217(4) Uani 1 1 d . . . . .
C9A C 1.10178(14) 0.52548(13) 0.64431(12) 0.0287(4) Uani 1 1 d . . . . .
C3A C 0.88203(16) 0.89771(13) 0.61379(12) 0.0313(5) Uani 1 1 d . . . . .
H3AA H 0.852831 0.944290 0.585148 0.038 Uiso 1 1 calc R U . . .
C15A C 1.16901(16) 0.47489(15) 0.70609(14) 0.0405(6) Uani 1 1 d . . . . .
H15A H 1.183085 0.502779 0.755206 0.061 Uiso 1 1 calc R U . . .
H15B H 1.224816 0.468151 0.694659 0.061 Uiso 1 1 calc R U . . .
H15C H 1.142777 0.420885 0.708496 0.061 Uiso 1 1 calc R U . . .
C6B C 0.66202(16) 0.35973(14) 0.15396(13) 0.0333(5) Uani 1 1 d . . . . .
H6BA H 0.634026 0.412342 0.131146 0.040 Uiso 1 1 calc R U . . .
H6BB H 0.705129 0.370929 0.206007 0.040 Uiso 1 1 calc R U . . .
C15B C 0.31843(16) 0.22771(15) 0.21763(14) 0.0362(5) Uani 1 1 d . . . . .
H15D H 0.335087 0.169292 0.216461 0.043 Uiso 1 1 calc R U . . .
H15E H 0.282380 0.244551 0.164907 0.043 Uiso 1 1 calc R U . . .
C13B C 0.46114(15) 0.26662(14) 0.19679(12) 0.0314(5) Uani 1 1 d . . . . .
H13A H 0.487838 0.210917 0.206294 0.038 Uiso 1 1 calc R U . . .
H13B H 0.420630 0.269011 0.142757 0.038 Uiso 1 1 calc R U . . .
C7A C 0.96091(13) 0.59754(12) 0.59292(11) 0.0215(4) Uani 1 1 d . . . . .
C6A C 0.96912(14) 0.76542(13) 0.69915(11) 0.0281(4) Uani 1 1 d . . . . .
H6AA H 0.997885 0.718937 0.728207 0.034 Uiso 1 1 calc R U . . .
C13A C 0.75217(15) 0.81216(14) 0.52925(13) 0.0367(5) Uani 1 1 d . . . . .
H13C H 0.758335 0.772046 0.492438 0.055 Uiso 1 1 calc R U . . .
H13D H 0.733839 0.865227 0.503949 0.055 Uiso 1 1 calc R U . . .
H13E H 0.706018 0.793259 0.549537 0.055 Uiso 1 1 calc R U . . .
C2A C 0.84198(14) 0.82134(13) 0.59367(11) 0.0251(4) Uani 1 1 d . . . . .
C5A C 1.00712(15) 0.84293(14) 0.71823(13) 0.0347(5) Uani 1 1 d . . . . .
C11A C 1.05862(15) 0.59441(14) 0.52266(13) 0.0324(5) Uani 1 1 d . . . . .
H11A H 1.073373 0.608931 0.479311 0.039 Uiso 1 1 calc R U . . .
C16A C 0.91099(16) 0.67182(15) 0.46468(12) 0.0357(5) Uani 1 1 d . . . . .
H16A H 0.850749 0.646292 0.447811 0.054 Uiso 1 1 calc R U . . .
H16B H 0.932572 0.675183 0.421671 0.054 Uiso 1 1 calc R U . . .
H16C H 0.907256 0.727120 0.483870 0.054 Uiso 1 1 calc R U . . .
C8B C 0.7895(2) 0.37544(18) 0.10203(18) 0.0575(8) Uani 1 1 d . . . . .
H8BA H 0.819323 0.348250 0.070512 0.086 Uiso 1 1 calc R U . . .
H8BB H 0.765483 0.428601 0.079469 0.086 Uiso 1 1 calc R U . . .
H8BC H 0.833613 0.383851 0.153488 0.086 Uiso 1 1 calc R U . . .
C11B C 0.74814(18) 0.24927(18) 0.32982(16) 0.0496(7) Uani 1 1 d . . . . .
H11B H 0.748015 0.241519 0.277403 0.060 Uiso 1 1 calc R U . . .
H11C H 0.779010 0.301874 0.349336 0.060 Uiso 1 1 calc R U . . .
C12B C 0.8006(2) 0.1799(2) 0.37976(17) 0.0634(9) Uani 1 1 d . . . . .
H12A H 0.862872 0.179276 0.379575 0.095 Uiso 1 1 calc R U . . .
H12B H 0.802002 0.187881 0.431961 0.095 Uiso 1 1 calc R U . . .
H12C H 0.771014 0.127540 0.360044 0.095 Uiso 1 1 calc R U . . .
C14A C 1.09413(19) 0.85430(18) 0.78499(17) 0.0608(9) Uani 1 1 d . . . . .
H14A H 1.115012 0.801078 0.809076 0.091 Uiso 1 1 calc R U . . .
H14B H 1.140524 0.877777 0.767227 0.091 Uiso 1 1 calc R U . . .
H14C H 1.083456 0.891442 0.822083 0.091 Uiso 1 1 calc R U . . .
C3B C 0.4139(2) 0.52064(19) 0.09545(16) 0.0586(8) Uani 1 1 d . . . . .
H3BA H 0.365857 0.526634 0.044699 0.070 Uiso 1 1 calc R U . . .
H3BB H 0.388411 0.539890 0.133873 0.070 Uiso 1 1 calc R U . . .
C2B C 0.43733(19) 0.42970(17) 0.10946(14) 0.0477(6) Uani 1 1 d . . . . .
H2BA H 0.380903 0.397840 0.100353 0.057 Uiso 1 1 calc R U . . .
H2BB H 0.465810 0.410320 0.073079 0.057 Uiso 1 1 calc R U . . .
C10B C 0.65018(17) 0.25365(14) 0.32760(13) 0.0369(5) Uani 1 1 d . . . . .
H10A H 0.616684 0.205764 0.298697 0.044 Uiso 1 1 calc R U . . .
H10B H 0.650647 0.248829 0.380382 0.044 Uiso 1 1 calc R U . . .
C12A C 0.97608(14) 0.62096(12) 0.52714(12) 0.0253(4) Uani 1 1 d . . . . .
C10A C 1.11928(15) 0.54777(14) 0.57931(13) 0.0330(5) Uani 1 1 d . . . . .
H10C H 1.174283 0.530504 0.573711 0.040 Uiso 1 1 calc R U . . .
C4A C 0.96257(16) 0.90864(14) 0.67374(13) 0.0345(5) Uani 1 1 d . . . . .
H4AA H 0.987990 0.962049 0.684767 0.041 Uiso 1 1 calc R U . . .
C14B C 0.40396(16) 0.27890(15) 0.24652(14) 0.0366(5) Uani 1 1 d . . . . .
H14D H 0.439613 0.263051 0.299624 0.044 Uiso 1 1 calc R U . . .
H14E H 0.387592 0.337560 0.246323 0.044 Uiso 1 1 calc R U . . .
C7B C 0.71235(17) 0.32232(14) 0.10609(14) 0.0366(5) Uani 1 1 d . . . . .
H7BA H 0.736970 0.268306 0.127782 0.044 Uiso 1 1 calc R U . . .
H7BB H 0.668882 0.313029 0.053809 0.044 Uiso 1 1 calc R U . . .
C16B C 0.26096(17) 0.23705(16) 0.26736(15) 0.0429(6) Uani 1 1 d . . . . .
H16D H 0.206315 0.203097 0.246935 0.064 Uiso 1 1 calc R U . . .
H16E H 0.296055 0.219435 0.319394 0.064 Uiso 1 1 calc R U . . .
H16F H 0.243374 0.294657 0.267867 0.064 Uiso 1 1 calc R U . . .
C4B C 0.4925(3) 0.5755(2) 0.09869(18) 0.0693(10) Uani 1 1 d . . . . .
H4BA H 0.471346 0.632399 0.089121 0.104 Uiso 1 1 calc R U . . .
H4BB H 0.539828 0.571538 0.149214 0.104 Uiso 1 1 calc R U . . .
H4BC H 0.517227 0.558254 0.059851 0.104 Uiso 1 1 calc R U . . .
O6 O 0.66973(9) 0.44348(8) 0.42450(7) 0.0178(3) Uani 1 1 d . . . . .
O9 O 0.61948(9) 0.42712(9) 0.73113(7) 0.0253(3) Uani 1 1 d . . . . .
O1 O 0.68623(9) 0.61335(8) 0.44209(7) 0.0213(3) Uani 1 1 d . . . . .
O13 O 0.59376(8) 0.49930(7) 0.52127(6) 0.0155(2) Uani 1 1 d . . . . .
O3 O 0.71320(9) 0.53993(8) 0.68291(7) 0.0228(3) Uani 1 1 d . . . . .
O11 O 0.42044(9) 0.66114(8) 0.52000(7) 0.0185(3) Uani 1 1 d . . . . .
O4 O 0.60547(9) 0.67194(8) 0.56340(7) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.79880(9) 0.47567(8) 0.56455(7) 0.0216(3) Uani 1 1 d . . . . .
O7 O 0.77196(9) 0.31785(8) 0.51971(8) 0.0245(3) Uani 1 1 d . . . . .
O5 O 0.57624(9) 0.55171(8) 0.30883(7) 0.0213(3) Uani 1 1 d . . . . .
O10 O 0.52373(8) 0.54588(7) 0.62092(6) 0.0156(2) Uani 1 1 d . . . . .
O12 O 0.50172(8) 0.60515(7) 0.42014(7) 0.0156(2) Uani 1 1 d . . . . .
O8 O 0.68700(9) 0.38347(8) 0.61799(7) 0.0186(3) Uani 1 1 d . . . . .
Mo4 Mo 0.51856(2) 0.60485(2) 0.52847(2) 0.01379(3) Uani 1 1 d . . . . .
Mo3 Mo 0.62803(2) 0.46867(2) 0.65083(2) 0.01593(3) Uani 1 1 d . . . . .
Mo1 Mo 0.60271(2) 0.54273(2) 0.40474(2) 0.01485(3) Uani 1 1 d . . . . .
Mo2 Mo 0.71516(2) 0.40351(2) 0.52750(2) 0.01640(3) Uani 1 1 d . . . . .
I1A I 0.84055(2) 0.63511(2) 0.60901(2) 0.02123(3) Uani 1 1 d . . . . .
N1B N 0.53739(12) 0.32807(11) 0.20870(10) 0.0273(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.503(3) . ?
C1B N1B 1.522(3) . ?
C8A H8AA 0.9500 . ?
C8A C9A 1.392(3) . ?
C8A C7A 1.381(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.524(3) . ?
C5B N1B 1.516(2) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C9B C10B 1.519(3) . ?
C9B N1B 1.525(3) . ?
C1A C6A 1.391(3) . ?
C1A C2A 1.383(3) . ?
C1A I1A 2.1155(19) . ?
C9A C15A 1.510(3) . ?
C9A C10A 1.389(3) . ?
C3A H3AA 0.9500 . ?
C3A C2A 1.386(3) . ?
C3A C4A 1.378(3) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.517(3) . ?
C15B H15D 0.9900 . ?
C15B H15E 0.9900 . ?
C15B C14B 1.512(3) . ?
C15B C16B 1.517(3) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.519(3) . ?
C13B N1B 1.518(3) . ?
C7A C12A 1.389(3) . ?
C7A I1A 2.1097(19) . ?
C6A H6AA 0.9500 . ?
C6A C5A 1.390(3) . ?
C13A H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A C2A 1.509(3) . ?
C5A C14A 1.507(3) . ?
C5A C4A 1.387(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.399(3) . ?
C11A C10A 1.380(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C12A 1.505(3) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8B C7B 1.514(3) . ?
C11B H11B 0.9900 . ?
C11B H11C 0.9900 . ?
C11B C12B 1.515(4) . ?
C11B C10B 1.528(4) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C2B 1.528(4) . ?
C3B C4B 1.510(5) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10A H10C 0.9500 . ?
C4A H4AA 0.9500 . ?
C14B H14D 0.9900 . ?
C14B H14E 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
O6 Mo1 1.8953(12) . ?
O6 Mo2 1.9219(12) . ?
O9 Mo3 1.6984(13) . ?
O1 Mo1 1.7014(13) . ?
O13 Mo4 2.1190(12) . ?
O13 Mo4 2.3908(12) 3_666 ?
O13 Mo3 2.3492(11) . ?
O13 Mo1 2.3471(11) . ?
O13 Mo2 2.4374(12) . ?
O3 Mo3 1.7146(13) . ?
O11 Mo4 1.7541(13) . ?
O11 Mo2 2.2622(13) 3_666 ?
O4 Mo4 1.6925(13) . ?
O2 Mo2 1.7190(13) . ?
O7 Mo2 1.6915(13) . ?
O5 Mo1 1.7033(12) . ?
O10 Mo4 1.9583(11) . ?
O10 Mo3 1.9858(12) . ?
O10 Mo1 2.3667(12) 3_666 ?
O12 Mo4 1.9534(12) . ?
O12 Mo3 2.3400(12) 3_666 ?
O12 Mo1 1.9911(12) . ?
O8 Mo3 1.8894(13) . ?
O8 Mo2 1.9256(12) . ?
Mo4 Mo1 3.2115(2) . ?

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
H1BA C1B H1BB 107.3 . . ?
C2B C1B H1BA 108.1 . . ?
C2B C1B H1BB 108.1 . . ?
C2B C1B N1B 116.67(18) . . ?
N1B C1B H1BA 108.1 . . ?
N1B C1B H1BB 108.1 . . ?
C9A C8A H8AA 120.4 . . ?
C7A C8A H8AA 120.4 . . ?
C7A C8A C9A 119.15(18) . . ?
H5BA C5B H5BB 107.5 . . ?
C6B C5B H5BA 108.5 . . ?
C6B C5B H5BB 108.5 . . ?
N1B C5B H5BA 108.5 . . ?
N1B C5B H5BB 108.5 . . ?
N1B C5B C6B 115.01(16) . . ?
H9B1 C9B H9B2 107.1 . . ?
C10B C9B H9B1 107.8 . . ?
C10B C9B H9B2 107.8 . . ?
C10B C9B N1B 118.00(17) . . ?
N1B C9B H9B1 107.8 . . ?
N1B C9B H9B2 107.8 . . ?
C6A C1A I1A 116.75(15) . . ?
C2A C1A C6A 123.33(19) . . ?
C2A C1A I1A 119.89(14) . . ?
C8A C9A C15A 121.1(2) . . ?
C10A C9A C8A 117.9(2) . . ?
C10A C9A C15A 121.0(2) . . ?
C2A C3A H3AA 118.7 . . ?
C4A C3A H3AA 118.7 . . ?
C4A C3A C2A 122.5(2) . . ?
C9A C15A H15A 109.5 . . ?
C9A C15A H15B 109.5 . . ?
C9A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.2 . . ?
C7B C6B C5B 109.59(17) . . ?
C7B C6B H6BA 109.8 . . ?
C7B C6B H6BB 109.8 . . ?
H15D C15B H15E 107.9 . . ?
C14B C15B H15D 109.3 . . ?
C14B C15B H15E 109.3 . . ?
C14B C15B C16B 111.82(18) . . ?
C16B C15B H15D 109.3 . . ?
C16B C15B H15E 109.3 . . ?
H13A C13B H13B 107.5 . . ?
C14B C13B H13A 108.4 . . ?
C14B C13B H13B 108.4 . . ?
N1B C13B H13A 108.4 . . ?
N1B C13B H13B 108.4 . . ?
N1B C13B C14B 115.49(16) . . ?
C8A C7A C12A 124.52(18) . . ?
C8A C7A I1A 116.16(14) . . ?
C12A C7A I1A 119.31(15) . . ?
C1A C6A H6AA 120.2 . . ?
C5A C6A C1A 119.7(2) . . ?
C5A C6A H6AA 120.2 . . ?
H13C C13A H13D 109.5 . . ?
H13C C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C2A C13A H13C 109.5 . . ?
C2A C13A H13D 109.5 . . ?
C2A C13A H13E 109.5 . . ?
C1A C2A C3A 115.56(19) . . ?
C1A C2A C13A 123.45(19) . . ?
C3A C2A C13A 120.98(19) . . ?
C6A C5A C14A 120.6(2) . . ?
C4A C5A C6A 117.8(2) . . ?
C4A C5A C14A 121.6(2) . . ?
C12A C11A H11A 119.0 . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.0(2) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H11B C11B H11C 107.9 . . ?
C12B C11B H11B 109.2 . . ?
C12B C11B H11C 109.2 . . ?
C12B C11B C10B 112.2(2) . . ?
C10B C11B H11B 109.2 . . ?
C10B C11B H11C 109.2 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C5A C14A H14A 109.5 . . ?
C5A C14A H14B 109.5 . . ?
C5A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H3BA C3B H3BB 107.5 . . ?
C2B C3B H3BA 108.5 . . ?
C2B C3B H3BB 108.5 . . ?
C4B C3B H3BA 108.5 . . ?
C4B C3B H3BB 108.5 . . ?
C4B C3B C2B 115.0(3) . . ?
C1B C2B C3B 111.3(2) . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
C9B C10B C11B 115.5(2) . . ?
C9B C10B H10A 108.4 . . ?
C9B C10B H10B 108.4 . . ?
C11B C10B H10A 108.4 . . ?
C11B C10B H10B 108.4 . . ?
H10A C10B H10B 107.5 . . ?
C7A C12A C11A 114.88(19) . . ?
C7A C12A C16A 124.07(18) . . ?
C11A C12A C16A 121.05(19) . . ?
C9A C10A H10C 119.2 . . ?
C11A C10A C9A 121.5(2) . . ?
C11A C10A H10C 119.2 . . ?
C3A C4A C5A 121.1(2) . . ?
C3A C4A H4AA 119.5 . . ?
C5A C4A H4AA 119.5 . . ?
C15B C14B C13B 110.58(17) . . ?
C15B C14B H14D 109.5 . . ?
C15B C14B H14E 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 108.1 . . ?
C6B C7B H7BA 108.9 . . ?
C6B C7B H7BB 108.9 . . ?
C8B C7B C6B 113.17(19) . . ?
C8B C7B H7BA 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
H7BA C7B H7BB 107.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Mo1 O6 Mo2 118.08(6) . . ?
Mo4 O13 Mo4 104.42(5) . 3_666 ?
Mo4 O13 Mo3 92.13(4) . . ?
Mo4 O13 Mo1 91.81(4) . . ?
Mo4 O13 Mo2 91.30(4) 3_666 . ?
Mo4 O13 Mo2 164.27(6) . . ?
Mo3 O13 Mo4 97.01(4) . 3_666 ?
Mo3 O13 Mo2 85.58(4) . . ?
Mo1 O13 Mo4 97.41(4) . 3_666 ?
Mo1 O13 Mo3 163.60(6) . . ?
Mo1 O13 Mo2 86.32(4) . . ?
Mo4 O11 Mo2 118.02(6) . 3_666 ?
Mo4 O10 Mo3 109.54(6) . . ?
Mo4 O10 Mo1 110.43(5) . 3_666 ?
Mo3 O10 Mo1 102.84(5) . 3_666 ?
Mo4 O12 Mo3 111.25(5) . 3_666 ?
Mo4 O12 Mo1 109.01(6) . . ?
Mo1 O12 Mo3 103.62(5) . 3_666 ?
Mo3 O8 Mo2 116.97(6) . . ?
O13 Mo4 O13 75.58(5) . 3_666 ?
O13 Mo4 Mo1 85.98(3) 3_666 . ?
O13 Mo4 Mo1 46.93(3) . . ?
O11 Mo4 O13 155.79(5) . . ?
O11 Mo4 O13 80.22(5) . 3_666 ?
O11 Mo4 O10 95.66(5) . . ?
O11 Mo4 O12 96.36(5) . . ?
O11 Mo4 Mo1 132.24(4) . . ?
O4 Mo4 O13 99.00(6) . . ?
O4 Mo4 O13 174.57(5) . 3_666 ?
O4 Mo4 O11 105.21(6) . . ?
O4 Mo4 O10 101.43(6) . . ?
O4 Mo4 O12 101.34(6) . . ?
O4 Mo4 Mo1 90.08(4) . . ?
O10 Mo4 O13 78.88(5) . . ?
O10 Mo4 O13 77.98(4) . 3_666 ?
O10 Mo4 Mo1 125.79(4) . . ?
O12 Mo4 O13 79.09(5) . . ?
O12 Mo4 O13 77.56(4) . 3_666 ?
O12 Mo4 O10 150.40(5) . . ?
O12 Mo4 Mo1 35.89(4) . . ?
O9 Mo3 O13 160.07(6) . . ?
O9 Mo3 O3 104.76(7) . . ?
O9 Mo3 O10 100.86(6) . . ?
O9 Mo3 O12 88.51(6) . 3_666 ?
O9 Mo3 O8 101.32(6) . . ?
O3 Mo3 O13 94.92(5) . . ?
O3 Mo3 O10 97.80(6) . . ?
O3 Mo3 O12 164.96(5) . 3_666 ?
O3 Mo3 O8 101.53(6) . . ?
O10 Mo3 O13 72.94(4) . . ?
O10 Mo3 O12 72.34(5) . 3_666 ?
O12 Mo3 O13 71.58(4) 3_666 . ?
O8 Mo3 O13 77.29(5) . . ?
O8 Mo3 O10 145.62(5) . . ?
O8 Mo3 O12 82.33(5) . 3_666 ?
O6 Mo1 O13 76.80(5) . . ?
O6 Mo1 O10 83.60(5) . 3_666 ?
O6 Mo1 O12 145.62(5) . . ?
O6 Mo1 Mo4 118.04(4) . . ?
O1 Mo1 O6 101.61(6) . . ?
O1 Mo1 O13 96.38(5) . . ?
O1 Mo1 O5 104.08(6) . . ?
O1 Mo1 O10 165.65(5) . 3_666 ?
O1 Mo1 O12 97.72(6) . . ?
O1 Mo1 Mo4 86.78(4) . . ?
O13 Mo1 O10 71.59(4) . 3_666 ?
O13 Mo1 Mo4 41.26(3) . . ?
O5 Mo1 O6 101.10(6) . . ?
O5 Mo1 O13 159.39(5) . . ?
O5 Mo1 O10 87.80(5) . 3_666 ?
O5 Mo1 O12 101.39(6) . . ?
O5 Mo1 Mo4 136.49(5) . . ?
O10 Mo1 Mo4 79.00(3) 3_666 . ?
O12 Mo1 O13 72.99(4) . . ?
O12 Mo1 O10 71.66(5) . 3_666 ?
O12 Mo1 Mo4 35.11(3) . . ?
O6 Mo2 O13 74.11(4) . . ?
O6 Mo2 O11 78.24(5) . 3_666 ?
O6 Mo2 O8 145.40(5) . . ?
O11 Mo2 O13 70.45(4) 3_666 . ?
O2 Mo2 O6 97.79(6) . . ?
O2 Mo2 O13 93.23(5) . . ?
O2 Mo2 O11 163.67(5) . 3_666 ?
O2 Mo2 O8 98.06(6) . . ?
O7 Mo2 O6 102.38(6) . . ?
O7 Mo2 O13 162.43(6) . . ?
O7 Mo2 O11 91.99(6) . 3_666 ?
O7 Mo2 O2 104.33(7) . . ?
O7 Mo2 O8 103.17(6) . . ?
O8 Mo2 O13 74.47(5) . . ?
O8 Mo2 O11 77.93(5) . 3_666 ?
C7A I1A C1A 92.64(7) . . ?
C1B N1B C9B 105.27(15) . . ?
C5B N1B C1B 111.27(16) . . ?
C5B N1B C9B 111.94(17) . . ?
C5B N1B C13B 106.28(14) . . ?
C13B N1B C1B 111.60(17) . . ?
C13B N1B C9B 110.58(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
