# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_Te4_Mo8
_database_code_depnum_ccdc_archive 'CCDC 2358690'
loop_
_audit_author_name
_audit_author_address
"mikhail il'in"
;spbsu
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H60 Mo8 O28 Te4'
_chemical_formula_weight         2675.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6145(3)
_cell_length_b                   12.9674(2)
_cell_length_c                   14.5072(4)
_cell_angle_alpha                65.706(2)
_cell_angle_beta                 79.734(2)
_cell_angle_gamma                76.172(2)
_cell_volume                     1925.83(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26333
_cell_measurement_theta_min      3.3440
_cell_measurement_theta_max      69.0380

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    22.744
_shelx_estimated_absorpt_T_min   0.078
_shelx_estimated_absorpt_T_max   0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            40242
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.356
_diffrn_reflns_theta_max         69.050
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7154
_reflns_number_gt                6900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+5.2951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7154
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Te1 Te 0.64482(2) 0.25476(2) 0.35850(2) 0.01287(6) Uani 1 1 d . . . . .
C1 C 0.8264(3) 0.2574(3) 0.3636(3) 0.0155(7) Uani 1 1 d . . . . .
O1 O 0.7083(2) 0.3172(2) 0.14138(18) 0.0158(5) Uani 1 1 d . . . . .
Mo1 Mo 0.63979(2) 0.40804(2) 0.03506(2) 0.01050(6) Uani 1 1 d . . . . .
Te2 Te -0.00739(2) 0.73451(2) 0.15381(2) 0.01693(6) Uani 1 1 d . . . . .
C2 C 0.8769(3) 0.3451(3) 0.2876(3) 0.0194(7) Uani 1 1 d . . . . .
H2 H 0.832150 0.400695 0.233745 0.023 Uiso 1 1 calc R U . . .
O2 O 0.7459(2) 0.3973(2) -0.06361(18) 0.0162(5) Uani 1 1 d . . . . .
Mo2 Mo 0.54265(2) 0.60593(2) 0.12563(2) 0.01250(7) Uani 1 1 d . . . . .
Mo4 Mo 0.40109(2) 0.30096(2) 0.13038(2) 0.01368(7) Uani 1 1 d . . . . .
C4 C 1.0591(3) 0.2686(4) 0.3695(3) 0.0239(8) Uani 1 1 d . . . . .
H4 H 1.139108 0.272601 0.371535 0.029 Uiso 1 1 calc R U . . .
O4 O 0.6161(2) 0.5097(2) 0.22839(18) 0.0177(5) Uani 1 1 d . . . . .
Mo3 Mo 0.30461(2) 0.49631(2) 0.22639(2) 0.01427(7) Uani 1 1 d . . . . .
C3 C 0.9944(3) 0.3509(3) 0.2910(3) 0.0225(8) Uani 1 1 d . . . . .
H3 H 1.030023 0.411065 0.239546 0.027 Uiso 1 1 calc R U . . .
O3 O 0.6614(2) 0.5585(2) 0.02324(17) 0.0142(5) Uani 1 1 d . . . . .
O7 O 0.4709(2) 0.4669(2) 0.10326(17) 0.0114(5) Uani 1 1 d . . . . .
C7 C 0.6706(3) 0.0764(3) 0.3997(3) 0.0142(7) Uani 1 1 d . . . . .
O6 O 0.3840(2) 0.6244(2) 0.18450(18) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.8904(3) 0.1742(4) 0.4425(3) 0.0233(8) Uani 1 1 d . . . . .
H6 H 0.854731 0.114064 0.494000 0.028 Uiso 1 1 calc R U . . .
O5 O 0.5786(2) 0.7338(2) 0.10391(19) 0.0201(5) Uani 1 1 d . . . . .
C5 C 1.0081(4) 0.1808(4) 0.4448(3) 0.0268(9) Uani 1 1 d . . . . .
H5 H 1.053177 0.124743 0.498228 0.032 Uiso 1 1 calc R U . . .
O9 O 0.4814(2) 0.2209(2) 0.23262(18) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.7187(3) -0.0978(3) 0.3703(3) 0.0227(8) Uani 1 1 d . . . . .
H9 H 0.745269 -0.137557 0.325838 0.027 Uiso 1 1 calc R U . . .
O8 O 0.5405(2) 0.3117(2) 0.02549(17) 0.0139(5) Uani 1 1 d . . . . .
C8 C 0.7069(3) 0.0206(3) 0.3327(3) 0.0184(7) Uani 1 1 d . . . . .
H8 H 0.723356 0.063182 0.262292 0.022 Uiso 1 1 calc R U . . .
O10 O 0.3348(2) 0.2062(2) 0.1149(2) 0.0222(6) Uani 1 1 d . . . . .
C10 C 0.6915(3) -0.1586(3) 0.4733(3) 0.0208(8) Uani 1 1 d . . . . .
H10 H 0.697811 -0.239778 0.498613 0.025 Uiso 1 1 calc R U . . .
O11 O 0.2713(2) 0.3830(2) 0.18728(18) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.6555(3) -0.1025(3) 0.5393(3) 0.0184(7) Uani 1 1 d . . . . .
H11 H 0.638346 -0.145641 0.609495 0.022 Uiso 1 1 calc R U . . .
O12 O 0.3781(2) 0.4064(2) 0.33063(18) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.6440(3) 0.0172(3) 0.5040(3) 0.0144(7) Uani 1 1 d . . . . .
O13 O 0.1682(2) 0.5497(2) 0.27317(19) 0.0218(6) Uani 1 1 d . . . . .
C13 C 0.6049(3) 0.0870(3) 0.5663(3) 0.0155(7) Uani 1 1 d . . . . .
O14 O 0.8829(2) 0.6171(3) 0.0563(2) 0.0267(6) Uani 1 1 d . . . . .
H14A H 0.820938 0.593995 0.057008 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5703(3) 0.0430(3) 0.6708(3) 0.0197(8) Uani 1 1 d . . . . .
H14 H 0.572863 -0.037315 0.706920 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5325(4) 0.1176(4) 0.7211(3) 0.0263(9) Uani 1 1 d . . . . .
H15 H 0.508807 0.087610 0.791899 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5621(4) 0.2800(4) 0.5659(3) 0.0242(8) Uani 1 1 d . . . . .
H17 H 0.559250 0.360365 0.529734 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5995(3) 0.2050(3) 0.5165(3) 0.0163(7) Uani 1 1 d . . . . .
C19 C 0.9453(4) 0.6461(4) -0.0427(3) 0.0308(9) Uani 1 1 d . . . . .
H19 H 0.911137 0.724534 -0.086412 0.046 Uiso 1 1 calc R U . . .
H01M H 0.937880 0.592026 -0.071683 0.046 Uiso 1 1 calc R U . . .
H01N H 1.029532 0.641531 -0.037749 0.046 Uiso 1 1 calc R U . . .
C20 C -0.1101(3) 0.6563(3) 0.2924(3) 0.0173(7) Uani 1 1 d . . . . .
C21 C -0.0703(3) 0.6377(3) 0.3843(3) 0.0214(8) Uani 1 1 d . . . . .
H21 H -0.000932 0.663706 0.385483 0.026 Uiso 1 1 calc R U . . .
C22 C -0.1348(4) 0.5802(4) 0.4737(3) 0.0240(8) Uani 1 1 d . . . . .
H22 H -0.110425 0.568135 0.537019 0.029 Uiso 1 1 calc R U . . .
C23 C -0.2335(4) 0.5405(4) 0.4716(3) 0.0241(8) Uani 1 1 d . . . . .
H23 H -0.275391 0.499518 0.533528 0.029 Uiso 1 1 calc R U . . .
C24 C -0.2724(4) 0.5596(4) 0.3804(3) 0.0275(9) Uani 1 1 d . . . . .
H24 H -0.341313 0.532666 0.379838 0.033 Uiso 1 1 calc R U . . .
C25 C -0.2102(4) 0.6187(4) 0.2889(3) 0.0233(8) Uani 1 1 d . . . . .
H25 H -0.236382 0.632693 0.225701 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0461(3) 0.8483(4) 0.2003(3) 0.0224(8) Uani 1 1 d . . . . .
C27 C 0.1400(4) 0.8201(4) 0.2591(3) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.188700 0.745653 0.279831 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1601(4) 0.9053(5) 0.2863(3) 0.0351(11) Uani 1 1 d . . . . .
H28 H 0.223065 0.888728 0.326872 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0896(4) 1.0129(5) 0.2550(3) 0.0381(12) Uani 1 1 d . . . . .
H29 H 0.104243 1.069551 0.274872 0.046 Uiso 1 1 calc R U . . .
C30 C -0.0027(4) 1.0406(4) 0.1947(3) 0.0315(10) Uani 1 1 d . . . . .
H30 H -0.049868 1.115704 0.173229 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0259(4) 0.9586(4) 0.1661(3) 0.0227(8) Uani 1 1 d . . . . .
C32 C -0.1216(4) 0.9770(3) 0.1029(3) 0.0208(8) Uani 1 1 d . . . . .
C33 C -0.1973(4) 1.0810(3) 0.0575(3) 0.0271(9) Uani 1 1 d . . . . .
H33 H -0.189802 1.147376 0.066760 0.033 Uiso 1 1 calc R U . . .
C34 C -0.2836(4) 1.0888(4) -0.0010(3) 0.0338(10) Uani 1 1 d . . . . .
H34 H -0.334377 1.160484 -0.031752 0.041 Uiso 1 1 calc R U . . .
C35 C -0.2965(4) 0.9920(4) -0.0151(3) 0.0286(9) Uani 1 1 d . . . . .
H35 H -0.356904 0.998008 -0.054298 0.034 Uiso 1 1 calc R U . . .
C36 C -0.2216(3) 0.8872(3) 0.0278(3) 0.0218(8) Uani 1 1 d . . . . .
H36 H -0.228369 0.821358 0.017307 0.026 Uiso 1 1 calc R U . . .
C37 C -0.1365(3) 0.8817(3) 0.0866(3) 0.0169(7) Uani 1 1 d . . . . .
C16 C 0.5286(4) 0.2350(4) 0.6701(3) 0.0292(9) Uani 1 1 d . . . . .
H16 H 0.503207 0.284764 0.705903 0.035 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
Te1 C7 2.096(4) . ?
Te1 C18 2.112(3) . ?
Te1 C1 2.132(3) . ?
C1 C2 1.381(5) . ?
C1 C6 1.389(5) . ?
O1 Mo1 1.701(2) . ?
Mo1 O2 1.744(2) . ?
Mo1 O8 1.949(2) . ?
Mo1 O3 1.960(2) . ?
Mo1 O7 2.150(2) . ?
Mo1 O7 2.357(2) 2_665 ?
Te2 C26 2.103(4) . ?
Te2 C37 2.113(4) . ?
Te2 C20 2.131(4) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
O2 Mo3 2.291(2) 2_665 ?
Mo2 O5 1.697(3) . ?
Mo2 O4 1.709(2) . ?
Mo2 O6 1.892(2) . ?
Mo2 O3 2.025(2) . ?
Mo2 O8 2.284(2) 2_665 ?
Mo2 O7 2.312(2) . ?
Mo4 O10 1.701(3) . ?
Mo4 O9 1.706(2) . ?
Mo4 O11 1.897(3) . ?
Mo4 O8 2.003(2) . ?
Mo4 O3 2.327(2) 2_665 ?
Mo4 O7 2.338(2) . ?
C4 C5 1.381(6) . ?
C4 C3 1.386(6) . ?
C4 H4 0.9500 . ?
Mo3 O12 1.705(2) . ?
Mo3 O13 1.712(3) . ?
Mo3 O11 1.915(3) . ?
Mo3 O6 1.918(2) . ?
Mo3 O7 2.458(2) . ?
C3 H3 0.9500 . ?
C7 C8 1.389(5) . ?
C7 C12 1.402(5) . ?
C6 C5 1.397(5) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C8 1.382(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.474(5) . ?
C13 C18 1.389(5) . ?
C13 C14 1.402(5) . ?
O14 C19 1.430(5) . ?
O14 H14A 0.8400 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.381(5) . ?
C17 C16 1.397(6) . ?
C17 H17 0.9500 . ?
C19 H19 0.9800 . ?
C19 H01M 0.9800 . ?
C19 H01N 0.9800 . ?
C20 C25 1.380(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.392(6) . ?
C26 C31 1.408(6) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.479(5) . ?
C32 C33 1.391(6) . ?
C32 C37 1.403(5) . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C16 H16 0.9500 . ?

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
C7 Te1 C18 81.23(14) . . ?
C7 Te1 C1 95.12(13) . . ?
C18 Te1 C1 95.42(13) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 Te1 118.0(3) . . ?
C6 C1 Te1 120.4(3) . . ?
O1 Mo1 O2 103.55(11) . . ?
O1 Mo1 O8 101.02(11) . . ?
O2 Mo1 O8 96.28(11) . . ?
O1 Mo1 O3 102.09(11) . . ?
O2 Mo1 O3 96.59(11) . . ?
O8 Mo1 O3 150.03(10) . . ?
O1 Mo1 O7 99.92(10) . . ?
O2 Mo1 O7 156.51(10) . . ?
O8 Mo1 O7 78.45(9) . . ?
O3 Mo1 O7 78.99(9) . . ?
O1 Mo1 O7 175.01(10) . 2_665 ?
O2 Mo1 O7 81.19(10) . 2_665 ?
O8 Mo1 O7 76.71(9) . 2_665 ?
O3 Mo1 O7 78.67(9) . 2_665 ?
O7 Mo1 O7 75.32(9) . 2_665 ?
C26 Te2 C37 81.80(15) . . ?
C26 Te2 C20 95.56(14) . . ?
C37 Te2 C20 98.06(13) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
Mo1 O2 Mo3 117.48(12) . 2_665 ?
O5 Mo2 O4 104.53(12) . . ?
O5 Mo2 O6 101.33(12) . . ?
O4 Mo2 O6 101.61(11) . . ?
O5 Mo2 O3 100.26(11) . . ?
O4 Mo2 O3 94.65(11) . . ?
O6 Mo2 O3 148.63(10) . . ?
O5 Mo2 O8 89.42(10) . 2_665 ?
O4 Mo2 O8 162.79(10) . 2_665 ?
O6 Mo2 O8 85.10(9) . 2_665 ?
O3 Mo2 O8 72.62(9) . 2_665 ?
O5 Mo2 O7 161.09(10) . . ?
O4 Mo2 O7 93.97(10) . . ?
O6 Mo2 O7 78.28(9) . . ?
O3 Mo2 O7 73.96(9) . . ?
O8 Mo2 O7 71.68(8) 2_665 . ?
O10 Mo4 O9 105.00(12) . . ?
O10 Mo4 O11 101.70(12) . . ?
O9 Mo4 O11 101.39(11) . . ?
O10 Mo4 O8 101.46(11) . . ?
O9 Mo4 O8 95.92(11) . . ?
O11 Mo4 O8 146.25(10) . . ?
O10 Mo4 O3 90.15(11) . 2_665 ?
O9 Mo4 O3 162.47(10) . 2_665 ?
O11 Mo4 O3 83.67(10) . 2_665 ?
O8 Mo4 O3 72.05(9) . 2_665 ?
O10 Mo4 O7 162.48(10) . . ?
O9 Mo4 O7 92.21(10) . . ?
O11 Mo4 O7 77.53(9) . . ?
O8 Mo4 O7 73.02(9) . . ?
O3 Mo4 O7 72.34(8) 2_665 . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O12 Mo3 O13 105.27(12) . . ?
O12 Mo3 O11 98.78(12) . . ?
O13 Mo3 O11 103.33(12) . . ?
O12 Mo3 O6 98.91(12) . . ?
O13 Mo3 O6 101.00(12) . . ?
O11 Mo3 O6 144.79(10) . . ?
O12 Mo3 O2 164.32(10) . 2_665 ?
O13 Mo3 O2 90.41(10) . 2_665 ?
O11 Mo3 O2 77.56(10) . 2_665 ?
O6 Mo3 O2 77.21(10) . 2_665 ?
O12 Mo3 O7 94.88(10) . . ?
O13 Mo3 O7 159.81(10) . . ?
O11 Mo3 O7 74.22(9) . . ?
O6 Mo3 O7 74.14(9) . . ?
O2 Mo3 O7 69.43(8) 2_665 . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
Mo1 O3 Mo2 108.37(11) . . ?
Mo1 O3 Mo4 109.62(10) . 2_665 ?
Mo2 O3 Mo4 102.15(10) . 2_665 ?
Mo1 O7 Mo2 92.75(8) . . ?
Mo1 O7 Mo4 91.87(8) . . ?
Mo2 O7 Mo4 163.73(11) . . ?
Mo1 O7 Mo1 104.68(9) . 2_665 ?
Mo2 O7 Mo1 97.12(8) . 2_665 ?
Mo4 O7 Mo1 96.78(8) . 2_665 ?
Mo1 O7 Mo3 163.42(11) . . ?
Mo2 O7 Mo3 85.66(7) . . ?
Mo4 O7 Mo3 85.47(7) . . ?
Mo1 O7 Mo3 91.89(8) 2_665 . ?
C8 C7 C12 122.5(3) . . ?
C8 C7 Te1 125.1(3) . . ?
C12 C7 Te1 112.5(2) . . ?
Mo2 O6 Mo3 116.81(13) . . ?
C1 C6 C5 118.7(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
Mo1 O8 Mo4 109.54(11) . . ?
Mo1 O8 Mo2 111.32(11) . 2_665 ?
Mo4 O8 Mo2 104.40(10) . 2_665 ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
Mo4 O11 Mo3 117.36(12) . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 117.1(3) . . ?
C11 C12 C13 126.0(3) . . ?
C7 C12 C13 116.9(3) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C12 117.0(3) . . ?
C14 C13 C12 124.7(3) . . ?
C19 O14 H14A 109.5 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 Te1 124.9(3) . . ?
C13 C18 Te1 112.3(2) . . ?
O14 C19 H19 109.5 . . ?
O14 C19 H01M 109.5 . . ?
H19 C19 H01M 109.5 . . ?
O14 C19 H01N 109.5 . . ?
H19 C19 H01N 109.5 . . ?
H01M C19 H01N 109.5 . . ?
C25 C20 C21 121.9(3) . . ?
C25 C20 Te2 118.7(3) . . ?
C21 C20 Te2 119.3(3) . . ?
C22 C21 C20 118.2(4) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 118.6(3) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C31 122.7(4) . . ?
C27 C26 Te2 125.1(3) . . ?
C31 C26 Te2 112.1(3) . . ?
C26 C27 C28 117.5(4) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 117.9(4) . . ?
C30 C31 C32 125.2(4) . . ?
C26 C31 C32 116.9(3) . . ?
C33 C32 C37 117.2(4) . . ?
C33 C32 C31 125.5(4) . . ?
C37 C32 C31 117.3(4) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 117.8(4) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C36 C37 C32 123.3(4) . . ?
C36 C37 Te2 124.8(3) . . ?
C32 C37 Te2 111.8(3) . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?

_refine_diff_density_max         1.795
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.113


_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'SuperNova (Cu) X-ray Source'

####################################################################### 
# 
# 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_521-1DMSO
_database_code_depnum_ccdc_archive 'CCDC 2381723'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H64 Mo8 O28 S6'
_chemical_formula_weight         2385.15

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1379(10)
_cell_length_b                   13.0829(13)
_cell_length_c                   14.3749(14)
_cell_angle_alpha                66.691(3)
_cell_angle_beta                 83.977(3)
_cell_angle_gamma                72.575(3)
_cell_volume                     2000.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3738
_cell_measurement_theta_min      2.9087
_cell_measurement_theta_max      27.5352

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.451
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  0.7456
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            16045
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             8881
_reflns_number_gt                6518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8881
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo 0.63076(4) -0.05641(4) 0.93926(3) 0.01931(12) Uani 1 1 d . . . . .
Mo2 Mo 0.51628(4) 0.26997(4) 0.86562(3) 0.02163(13) Uani 1 1 d . . . . .
Mo3 Mo 0.37281(4) 0.15084(4) 0.77184(3) 0.02123(12) Uani 1 1 d . . . . .
Mo4 Mo 0.36251(4) -0.12555(5) 0.90152(4) 0.02502(13) Uani 1 1 d . . . . .
O1 O 0.7503(4) -0.1021(4) 0.8766(3) 0.0318(10) Uani 1 1 d . . . . .
O2 O 0.6701(3) -0.0508(3) 1.0517(3) 0.0246(9) Uani 1 1 d . . . . .
O3 O 0.5523(3) 0.0869(3) 0.8593(3) 0.0222(8) Uani 1 1 d . . . . .
O4 O 0.6488(3) 0.1907(3) 0.9541(3) 0.0252(9) Uani 1 1 d . . . . .
O5 O 0.5866(3) 0.3134(3) 0.7534(3) 0.0258(9) Uani 1 1 d . . . . .
O6 O 0.4603(4) 0.3927(4) 0.8891(3) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.3732(3) 0.2624(3) 0.8266(3) 0.0239(9) Uani 1 1 d . . . . .
O8 O 0.4346(3) 0.2034(4) 0.6578(3) 0.0287(9) Uani 1 1 d . . . . .
O9 O 0.2303(3) 0.1878(4) 0.7446(3) 0.0258(9) Uani 1 1 d . . . . .
O10 O 0.4198(3) -0.0110(3) 0.7964(3) 0.0241(9) Uani 1 1 d . . . . .
O11 O 0.5440(3) -0.1541(3) 0.9733(3) 0.0230(8) Uani 1 1 d . . . . .
O12 O 0.4149(4) -0.2420(4) 0.8695(3) 0.0366(11) Uani 1 1 d . . . . .
O13 O 0.2195(4) -0.0770(4) 0.8701(3) 0.0341(10) Uani 1 1 d . . . . .
S1 S 0.68325(12) 0.13263(13) 0.63651(10) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.6729(5) 0.0289(5) 0.5888(4) 0.0214(11) Uani 1 1 d . . . . .
C2 C 0.7011(5) -0.0888(5) 0.6427(4) 0.0258(13) Uani 1 1 d . . . . .
H2A H 0.726709 -0.121982 0.711341 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6906(5) -0.1574(6) 0.5930(5) 0.0333(14) Uani 1 1 d . . . . .
H3A H 0.709760 -0.239338 0.627511 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6524(5) -0.1066(6) 0.4931(5) 0.0314(14) Uani 1 1 d . . . . .
H4A H 0.645857 -0.154910 0.460328 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6234(5) 0.0119(5) 0.4396(4) 0.0279(13) Uani 1 1 d . . . . .
H5A H 0.597470 0.044599 0.371140 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6328(5) 0.0832(5) 0.4883(4) 0.0235(12) Uani 1 1 d . . . . .
C7 C 0.6043(5) 0.2083(5) 0.4507(4) 0.0226(12) Uani 1 1 d . . . . .
C8 C 0.6343(5) 0.2487(5) 0.5188(4) 0.0220(12) Uani 1 1 d . . . . .
C9 C 0.6154(5) 0.3645(5) 0.4984(4) 0.0286(13) Uani 1 1 d . . . . .
H9A H 0.634767 0.389193 0.546793 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5674(6) 0.4439(6) 0.4054(5) 0.0344(15) Uani 1 1 d . . . . .
H10A H 0.558163 0.524016 0.387982 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5323(5) 0.4082(6) 0.3367(4) 0.0311(14) Uani 1 1 d . . . . .
H11A H 0.494881 0.464560 0.275049 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5517(5) 0.2899(6) 0.3580(4) 0.0303(14) Uani 1 1 d . . . . .
H12A H 0.529666 0.265525 0.310446 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8344(5) 0.1168(5) 0.6376(4) 0.0263(13) Uani 1 1 d . . . . .
C14 C 0.9024(5) 0.1161(6) 0.5534(5) 0.0340(15) Uani 1 1 d . . . . .
H14A H 0.869822 0.125621 0.492282 0.041 Uiso 1 1 calc R U . . .
C15 C 1.0202(5) 0.1010(6) 0.5622(5) 0.0393(16) Uani 1 1 d . . . . .
H15A H 1.069498 0.099690 0.506542 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0651(6) 0.0878(6) 0.6523(6) 0.0380(16) Uani 1 1 d . . . . .
H16A H 1.145562 0.076479 0.657755 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9971(6) 0.0907(6) 0.7328(5) 0.0391(16) Uani 1 1 d . . . . .
H17A H 1.030008 0.083195 0.793096 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8802(6) 0.1044(6) 0.7278(4) 0.0316(14) Uani 1 1 d . . . . .
H18A H 0.832206 0.105442 0.784259 0.038 Uiso 1 1 calc R U . . .
S2 S 0.09464(13) 0.46588(14) 0.70685(11) 0.0303(3) Uani 1 1 d . . . . .
C19 C -0.0333(5) 0.5215(5) 0.6316(4) 0.0278(13) Uani 1 1 d . . . . .
C20 C -0.0489(6) 0.6095(5) 0.5361(5) 0.0355(15) Uani 1 1 d . . . . .
H20A H 0.008722 0.647723 0.505870 0.043 Uiso 1 1 calc R U . . .
C21 C -0.1524(7) 0.6387(6) 0.4870(5) 0.0402(17) Uani 1 1 d . . . . .
H21A H -0.167103 0.698913 0.421564 0.048 Uiso 1 1 calc R U . . .
C22 C -0.2367(7) 0.5803(6) 0.5330(5) 0.0424(18) Uani 1 1 d . . . . .
H22A H -0.307947 0.602708 0.498602 0.051 Uiso 1 1 calc R U . . .
C23 C -0.2171(6) 0.4914(6) 0.6268(5) 0.0389(16) Uani 1 1 d . . . . .
H23A H -0.273177 0.450913 0.656523 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1140(5) 0.4618(5) 0.6774(4) 0.0289(13) Uani 1 1 d . . . . .
C25 C -0.0756(5) 0.3729(5) 0.7795(4) 0.0271(13) Uani 1 1 d . . . . .
C26 C -0.1327(6) 0.2966(6) 0.8463(5) 0.0344(15) Uani 1 1 d . . . . .
H26A H -0.207528 0.299072 0.829922 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0786(6) 0.2159(6) 0.9383(5) 0.0382(16) Uani 1 1 d . . . . .
H27A H -0.116543 0.162547 0.984556 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0296(6) 0.2132(6) 0.9622(5) 0.0419(17) Uani 1 1 d . . . . .
H28A H 0.063905 0.158395 1.025631 0.050 Uiso 1 1 calc R U . . .
C29 C 0.0903(5) 0.2875(6) 0.8973(5) 0.0322(14) Uani 1 1 d . . . . .
H29A H 0.165443 0.284258 0.913547 0.039 Uiso 1 1 calc R U . . .
C30 C 0.0330(5) 0.3676(5) 0.8062(4) 0.0250(12) Uani 1 1 d . . . . .
C31 C 0.2047(6) 0.5828(6) 0.7651(5) 0.0389(16) Uani 1 1 d . . . . .
H31A H 0.272434 0.524233 0.762525 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0952(5) 0.5807(6) 0.7440(5) 0.0311(14) Uani 1 1 d . . . . .
C33 C -0.0030(6) 0.6628(6) 0.7499(5) 0.0413(17) Uani 1 1 d . . . . .
H33A H -0.076457 0.659583 0.736099 0.050 Uiso 1 1 calc R U . . .
C34 C 0.0063(7) 0.7514(7) 0.7766(6) 0.0493(19) Uani 1 1 d . . . . .
H34A H -0.061068 0.809526 0.780724 0.059 Uiso 1 1 calc R U . . .
C35 C 0.1136(7) 0.7545(7) 0.7971(5) 0.0446(18) Uani 1 1 d . . . . .
H35A H 0.119546 0.814138 0.816497 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2105(7) 0.6736(7) 0.7899(6) 0.0488(19) Uani 1 1 d . . . . .
H36A H 0.283656 0.678861 0.801951 0.059 Uiso 1 1 calc R U . . .
S3 S -0.3019(2) 0.6206(2) 0.8869(2) 0.0615(6) Uani 0.92 1 d . . P A 1
C37A C -0.2132(15) 0.6005(15) 0.9657(13) 0.056(4) Uiso 0.5 1 d . . P A 1
H37A H -0.250308 0.588766 1.031642 0.084 Uiso 0.5 1 calc R U P A 1
H37B H -0.149103 0.531612 0.971267 0.084 Uiso 0.5 1 calc R U P A 1
H37C H -0.183751 0.668260 0.944601 0.084 Uiso 0.5 1 calc R U P A 1
C38 C -0.3708(14) 0.5164(14) 0.9339(12) 0.036(4) Uiso 0.5 1 d . . P A 1
H38A H -0.397092 0.509072 1.002512 0.054 Uiso 0.5 1 calc R U P A 1
H38B H -0.437540 0.537283 0.890406 0.054 Uiso 0.5 1 calc R U P A 1
H38C H -0.317826 0.442286 0.936198 0.054 Uiso 0.5 1 calc R U P A 1
O14 O -0.2601(15) 0.6388(14) 0.7881(13) 0.074(6) Uiso 0.5 1 d . . P A 1
O15 O -0.2448(10) 0.6032(11) 0.7887(9) 0.035(3) Uiso 0.5 1 d . . P B 2
C37 C -0.1563(16) 0.5370(17) 0.9693(14) 0.064(5) Uiso 0.5 1 d . . P B 2
H37D H -0.159519 0.478197 1.037083 0.096 Uiso 0.5 1 calc R U P B 2
H37E H -0.076321 0.524690 0.946114 0.096 Uiso 0.5 1 calc R U P B 2
H37F H -0.184911 0.614401 0.971580 0.096 Uiso 0.5 1 calc R U P B 2
C39 C -0.3401(14) 0.4810(15) 0.9513(12) 0.039(4) Uiso 0.5 1 d . . P B 2
H39A H -0.381552 0.478220 0.897759 0.059 Uiso 0.5 1 calc R U P B 2
H39B H -0.314844 0.403085 1.004343 0.059 Uiso 0.5 1 calc R U P B 2
H39C H -0.391485 0.533910 0.980451 0.059 Uiso 0.5 1 calc R U P B 2
S4 S -0.225(3) 0.528(3) 0.902(2) 0.070(8) Uiso 0.08 1 d . . 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
Mo1 O1 1.705(4) . ?
Mo1 O2 1.767(4) . ?
Mo1 O11 1.785(4) . ?
Mo1 O3 1.788(4) . ?
Mo2 O6 1.697(4) . ?
Mo2 O5 1.712(4) . ?
Mo2 O4 1.915(4) . ?
Mo2 O7 1.921(4) . ?
Mo2 O3 2.339(4) . ?
Mo2 O11 2.393(4) 2_657 ?
Mo3 O9 1.694(4) . ?
Mo3 O8 1.697(4) . ?
Mo3 O10 1.913(4) . ?
Mo3 O7 1.914(4) . ?
Mo3 O3 2.383(4) . ?
Mo3 O2 2.433(4) 2_657 ?
Mo4 O12 1.689(5) . ?
Mo4 O13 1.702(4) . ?
Mo4 O10 1.904(4) . ?
Mo4 O4 1.914(4) 2_657 ?
Mo4 O11 2.394(4) . ?
S1 C8 1.777(6) . ?
S1 C1 1.785(6) . ?
S1 C13 1.785(6) . ?
C1 C2 1.373(8) . ?
C1 C6 1.398(7) . ?
C2 C3 1.389(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.404(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(8) . ?
C7 C12 1.403(8) . ?
C7 C8 1.404(8) . ?
C8 C9 1.374(8) . ?
C9 C10 1.380(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(8) . ?
C13 C18 1.395(8) . ?
C14 C15 1.396(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.356(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
S2 C30 1.775(6) . ?
S2 C19 1.779(6) . ?
S2 C32 1.784(7) . ?
C19 C24 1.385(9) . ?
C19 C20 1.385(8) . ?
C20 C21 1.380(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.412(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.374(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.481(8) . ?
C25 C26 1.383(9) . ?
C25 C30 1.386(8) . ?
C26 C27 1.400(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.386(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.402(8) . ?
C29 H29A 0.9500 . ?
C31 C36 1.390(10) . ?
C31 C32 1.405(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.366(9) . ?
C33 C34 1.394(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.352(11) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
S3 O14 1.409(17) . ?
S3 C37A 1.537(17) . ?
S3 C38 1.689(16) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O15 S4 1.54(3) . ?
C37 S4 1.39(4) . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C39 S4 1.67(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O1 Mo1 O2 110.81(19) . . ?
O1 Mo1 O11 110.3(2) . . ?
O2 Mo1 O11 107.89(17) . . ?
O1 Mo1 O3 108.43(19) . . ?
O2 Mo1 O3 108.09(18) . . ?
O11 Mo1 O3 111.30(17) . . ?
O6 Mo2 O5 104.37(19) . . ?
O6 Mo2 O4 102.58(19) . . ?
O5 Mo2 O4 98.24(17) . . ?
O6 Mo2 O7 96.61(19) . . ?
O5 Mo2 O7 103.62(17) . . ?
O4 Mo2 O7 146.22(16) . . ?
O6 Mo2 O3 164.77(17) . . ?
O5 Mo2 O3 89.35(16) . . ?
O4 Mo2 O3 81.55(15) . . ?
O7 Mo2 O3 73.35(15) . . ?
O6 Mo2 O11 91.69(17) . 2_657 ?
O5 Mo2 O11 162.86(16) . 2_657 ?
O4 Mo2 O11 71.96(14) . 2_657 ?
O7 Mo2 O11 80.01(14) . 2_657 ?
O3 Mo2 O11 75.52(13) . 2_657 ?
O9 Mo3 O8 104.58(18) . . ?
O9 Mo3 O10 101.79(18) . . ?
O8 Mo3 O10 100.02(19) . . ?
O9 Mo3 O7 100.38(18) . . ?
O8 Mo3 O7 101.11(19) . . ?
O10 Mo3 O7 144.23(16) . . ?
O9 Mo3 O3 163.13(16) . . ?
O8 Mo3 O3 91.90(16) . . ?
O10 Mo3 O3 78.36(15) . . ?
O7 Mo3 O3 72.42(15) . . ?
O9 Mo3 O2 88.23(16) . 2_657 ?
O8 Mo3 O2 166.80(16) . 2_657 ?
O10 Mo3 O2 73.78(15) . 2_657 ?
O7 Mo3 O2 79.23(15) . 2_657 ?
O3 Mo3 O2 75.54(12) . 2_657 ?
O12 Mo4 O13 104.9(2) . . ?
O12 Mo4 O10 102.10(19) . . ?
O13 Mo4 O10 101.12(18) . . ?
O12 Mo4 O4 104.25(19) . 2_657 ?
O13 Mo4 O4 99.23(18) . 2_657 ?
O10 Mo4 O4 141.05(17) . 2_657 ?
O12 Mo4 O11 92.46(18) . . ?
O13 Mo4 O11 162.15(18) . . ?
O10 Mo4 O11 78.80(14) . . ?
O4 Mo4 O11 71.93(14) 2_657 . ?
Mo1 O2 Mo3 131.2(2) . 2_657 ?
Mo1 O3 Mo2 133.81(19) . . ?
Mo1 O3 Mo3 129.35(19) . . ?
Mo2 O3 Mo3 89.54(13) . . ?
Mo4 O4 Mo2 122.8(2) 2_657 . ?
Mo3 O7 Mo2 120.3(2) . . ?
Mo4 O10 Mo3 124.9(2) . . ?
Mo1 O11 Mo2 131.67(19) . 2_657 ?
Mo1 O11 Mo4 128.46(18) . . ?
Mo2 O11 Mo4 89.22(13) 2_657 . ?
C8 S1 C1 91.4(3) . . ?
C8 S1 C13 103.4(3) . . ?
C1 S1 C13 104.2(3) . . ?
C2 C1 C6 124.1(5) . . ?
C2 C1 S1 124.9(4) . . ?
C6 C1 S1 111.1(4) . . ?
C1 C2 C3 117.3(5) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 122.3(6) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C1 C6 C5 117.5(5) . . ?
C1 C6 C7 113.1(5) . . ?
C5 C6 C7 129.5(5) . . ?
C12 C7 C8 118.5(5) . . ?
C12 C7 C6 128.4(5) . . ?
C8 C7 C6 113.1(5) . . ?
C9 C8 C7 122.9(5) . . ?
C9 C8 S1 125.8(4) . . ?
C7 C8 S1 110.9(4) . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
C9 C10 C11 121.0(6) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 118.8(6) . . ?
C11 C12 H12A 120.6 . . ?
C7 C12 H12A 120.6 . . ?
C14 C13 C18 122.2(6) . . ?
C14 C13 S1 121.8(5) . . ?
C18 C13 S1 116.0(5) . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 H14A 121.2 . . ?
C15 C14 H14A 121.2 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 121.7(6) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 118.2(6) . . ?
C17 C18 H18A 120.9 . . ?
C13 C18 H18A 120.9 . . ?
C30 S2 C19 91.3(3) . . ?
C30 S2 C32 108.0(3) . . ?
C19 S2 C32 104.0(3) . . ?
C24 C19 C20 123.5(6) . . ?
C24 C19 S2 111.9(4) . . ?
C20 C19 S2 124.5(5) . . ?
C21 C20 C19 116.6(7) . . ?
C21 C20 H20A 121.7 . . ?
C19 C20 H20A 121.7 . . ?
C20 C21 C22 120.8(6) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 121.0(7) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 118.8(7) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C19 C24 C23 119.2(6) . . ?
C19 C24 C25 112.2(5) . . ?
C23 C24 C25 128.5(6) . . ?
C26 C25 C30 119.0(5) . . ?
C26 C25 C24 128.2(6) . . ?
C30 C25 C24 112.7(5) . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 122.6(6) . . ?
C27 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C28 C29 C30 115.4(6) . . ?
C28 C29 H29A 122.3 . . ?
C30 C29 H29A 122.3 . . ?
C25 C30 C29 123.7(6) . . ?
C25 C30 S2 111.7(4) . . ?
C29 C30 S2 124.5(5) . . ?
C36 C31 C32 117.6(7) . . ?
C36 C31 H31A 121.2 . . ?
C32 C31 H31A 121.2 . . ?
C33 C32 C31 121.6(6) . . ?
C33 C32 S2 123.1(5) . . ?
C31 C32 S2 115.3(5) . . ?
C32 C33 C34 119.0(7) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C31 121.1(7) . . ?
C35 C36 H36A 119.5 . . ?
C31 C36 H36A 119.5 . . ?
O14 S3 C37A 115.6(10) . . ?
O14 S3 C38 114.5(9) . . ?
C37A S3 C38 109.2(9) . . ?
S3 C37A H37A 109.5 . . ?
S3 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
S3 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
S3 C38 H38A 109.5 . . ?
S3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S4 C37 H37D 109.5 . . ?
S4 C37 H37E 109.5 . . ?
H37D C37 H37E 109.5 . . ?
S4 C37 H37F 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
S4 C39 H39A 109.5 . . ?
S4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 S4 O15 127(3) . . ?
C37 S4 C39 117(2) . . ?
O15 S4 C39 110(2) . . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.163


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_521-6a
_database_code_depnum_ccdc_archive 'CCDC 2381726'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_521-6a              
;
PROBLEM: Short Inter D...A Contact  Se1      ..O10      .       2.76 Ang.
RESPONSE: Chalcogen bond
;
_vrf_PLAT971_521-6a              
;
PROBLEM: Check Calcd Resid. Dens.  2.50Ang From C14             4.12 eA-3
RESPONSE: Residual density without any chemical sense.
;
# Added during the CSD deposition process: Wednesday 04 September 2024 06:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H98 Mo8 N2 O26 Se2'
_chemical_formula_weight         2284.92

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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1096(9)
_cell_length_b                   15.4192(8)
_cell_length_c                   18.0328(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.383(2)
_cell_angle_gamma                90
_cell_volume                     4050.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.4373
_cell_measurement_theta_max      29.6367

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.170
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7459
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            36468
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         29.698
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11448
_reflns_number_gt                7515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11448
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo 0.96640(3) 0.47327(3) 0.64768(3) 0.01931(12) Uani 1 1 d . . . . .
Mo2 Mo 0.77506(3) 0.54029(3) 0.53023(3) 0.02113(12) Uani 1 1 d . . . . .
Mo3 Mo 0.83593(3) 0.45212(3) 0.38620(3) 0.01841(12) Uani 1 1 d . . . . .
Mo4 Mo 1.02263(3) 0.38696(3) 0.50449(3) 0.01687(11) Uani 1 1 d . . . . .
O1 O 0.9183(3) 0.3760(3) 0.6560(2) 0.0281(9) Uani 1 1 d . . . . .
O2 O 1.0221(3) 0.5016(3) 0.7397(2) 0.0294(10) Uani 1 1 d . . . . .
O3 O 0.7270(3) 0.4439(3) 0.5448(2) 0.0278(9) Uani 1 1 d . . . . .
O4 O 0.8636(3) 0.5487(2) 0.6283(2) 0.0227(9) Uani 1 1 d . . . . .
O5 O 0.6958(3) 0.6178(3) 0.5355(3) 0.0337(10) Uani 1 1 d . . . . .
O6 O 0.7598(3) 0.5301(2) 0.4219(2) 0.0219(8) Uani 1 1 d . . . . .
O7 O 0.9172(2) 0.4752(2) 0.5134(2) 0.0171(8) Uani 1 1 d . . . . .
O8 O 0.7973(3) 0.4670(3) 0.2892(2) 0.0269(9) Uani 1 1 d . . . . .
O9 O 0.9630(3) 0.4094(2) 0.3963(2) 0.0197(8) Uani 1 1 d . . . . .
O10 O 0.7910(3) 0.3536(2) 0.4015(2) 0.0240(9) Uani 1 1 d . . . . .
O11 O 1.0698(3) 0.4294(2) 0.6096(2) 0.0185(8) Uani 1 1 d . . . . .
O12 O 0.9705(3) 0.2939(2) 0.5193(2) 0.0226(8) Uani 1 1 d . . . . .
O13 O 1.1288(3) 0.3551(2) 0.4915(2) 0.0231(9) Uani 1 1 d . . . . .
Se1 Se 0.76920(4) 0.26072(4) 0.52595(3) 0.02514(15) Uani 1 1 d . . . . .
C1 C 0.6441(4) 0.2533(4) 0.4645(3) 0.0267(13) Uani 1 1 d . . . . .
C2 C 0.5729(5) 0.3054(4) 0.4718(4) 0.0352(15) Uani 1 1 d . . . . .
H2A H 0.582646 0.350675 0.508747 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4867(5) 0.2896(4) 0.4235(4) 0.0404(17) Uani 1 1 d . . . . .
H3A H 0.436041 0.323871 0.427871 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4735(5) 0.2242(4) 0.3689(4) 0.0405(17) Uani 1 1 d . . . . .
H4A H 0.413721 0.214934 0.336069 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5448(5) 0.1722(4) 0.3607(4) 0.0386(16) Uani 1 1 d . . . . .
H5A H 0.535143 0.128073 0.322617 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6325(4) 0.1869(4) 0.4109(3) 0.0250(13) Uani 1 1 d . . . . .
C7 C 0.7156(4) 0.1352(4) 0.4145(4) 0.0275(13) Uani 1 1 d . . . . .
C8 C 0.7228(5) 0.0654(4) 0.3671(4) 0.0319(14) Uani 1 1 d . . . . .
H8A H 0.672822 0.050036 0.324884 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8033(5) 0.0195(4) 0.3826(4) 0.0359(16) Uani 1 1 d . . . . .
H9A H 0.808072 -0.028782 0.351204 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8777(5) 0.0418(4) 0.4429(4) 0.0386(17) Uani 1 1 d . . . . .
H10A H 0.932475 0.008486 0.452248 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8733(4) 0.1125(4) 0.4901(4) 0.0345(15) Uani 1 1 d . . . . .
H11A H 0.924174 0.128432 0.531432 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7917(4) 0.1586(4) 0.4742(3) 0.0243(12) Uani 1 1 d . . . . .
C13 C 0.7484(5) 0.2116(5) 0.6183(4) 0.0416(18) Uani 1 1 d . . . . .
C14 C 0.7494(5) 0.2733(6) 0.6770(5) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.763446 0.332496 0.670681 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7295(6) 0.2452(7) 0.7433(5) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.730660 0.285241 0.783526 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7079(7) 0.1595(8) 0.7519(6) 0.084(4) Uani 1 1 d . . . . .
H16A H 0.693234 0.140503 0.797307 0.101 Uiso 1 1 calc R U . . .
C17 C 0.7079(8) 0.1004(8) 0.6919(7) 0.088(4) Uani 1 1 d . . . . .
H17A H 0.696184 0.040706 0.698096 0.106 Uiso 1 1 calc R U . . .
C18 C 0.7246(7) 0.1286(6) 0.6252(6) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.719369 0.089525 0.583524 0.079 Uiso 1 1 calc R U . . .
N1 N 0.3896(4) 0.2810(3) 0.7078(3) 0.0297(12) Uani 1 1 d . . . . .
C19 C 0.4293(4) 0.3498(4) 0.6656(4) 0.0325(15) Uani 1 1 d . . . . .
H19A H 0.491221 0.330601 0.663899 0.039 Uiso 1 1 calc R U . . .
H19B H 0.390744 0.352060 0.611802 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4374(4) 0.4410(4) 0.6975(4) 0.0313(15) Uani 1 1 d . . . . .
H20A H 0.477902 0.441028 0.750607 0.038 Uiso 1 1 calc R U . . .
H20B H 0.376111 0.462057 0.699400 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4769(5) 0.5017(5) 0.6472(5) 0.0463(19) Uani 1 1 d . . . . .
H21A H 0.466917 0.562707 0.660195 0.056 Uiso 1 1 calc R U . . .
H21B H 0.444390 0.492251 0.592456 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5799(7) 0.4855(7) 0.6593(7) 0.089(4) Uani 1 1 d . . . . .
H22A H 0.603673 0.524978 0.626588 0.133 Uiso 1 1 calc R U . . .
H22B H 0.612159 0.495738 0.713349 0.133 Uiso 1 1 calc R U . . .
H22C H 0.589661 0.425372 0.645696 0.133 Uiso 1 1 calc R U . . .
C23 C 0.4185(5) 0.1930(4) 0.6851(4) 0.0348(15) Uani 1 1 d . . . . .
H23A H 0.486259 0.192151 0.695791 0.042 Uiso 1 1 calc R U . . .
H23B H 0.401126 0.148501 0.718277 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3780(5) 0.1677(4) 0.6022(4) 0.0393(17) Uani 1 1 d . . . . .
H24A H 0.377888 0.218691 0.568856 0.047 Uiso 1 1 calc R U . . .
H24B H 0.313559 0.149012 0.595033 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4318(6) 0.0948(5) 0.5784(4) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.493763 0.116533 0.579188 0.058 Uiso 1 1 calc R U . . .
H25B H 0.439514 0.047454 0.616618 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3875(6) 0.0587(6) 0.4999(5) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.425736 0.012090 0.488207 0.095 Uiso 1 1 calc R U . . .
H26B H 0.326718 0.035672 0.498911 0.095 Uiso 1 1 calc R U . . .
H26C H 0.381025 0.104826 0.461440 0.095 Uiso 1 1 calc R U . . .
C27 C 0.4270(5) 0.2902(4) 0.7947(4) 0.0327(15) Uani 1 1 d . . . . .
H27A H 0.400994 0.243198 0.819772 0.039 Uiso 1 1 calc R U . . .
H27B H 0.405206 0.346005 0.810577 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5317(5) 0.2873(4) 0.8244(4) 0.0349(15) Uani 1 1 d . . . . .
H28A H 0.552144 0.226175 0.832386 0.042 Uiso 1 1 calc R U . . .
H28B H 0.559469 0.312944 0.785505 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5644(5) 0.3364(5) 0.8992(4) 0.0413(17) Uani 1 1 d . . . . .
H29A H 0.538395 0.308929 0.938310 0.050 Uiso 1 1 calc R U . . .
H29B H 0.540765 0.396550 0.891441 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6680(5) 0.3392(5) 0.9294(4) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.684826 0.371858 0.977739 0.081 Uiso 1 1 calc R U . . .
H30B H 0.691964 0.280000 0.938419 0.081 Uiso 1 1 calc R U . . .
H30C H 0.694335 0.367690 0.891512 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2866(4) 0.2920(4) 0.6856(4) 0.0333(15) Uani 1 1 d . . . . .
H31A H 0.263924 0.288400 0.628859 0.040 Uiso 1 1 calc R U . . .
H31B H 0.272063 0.350752 0.701081 0.040 Uiso 1 1 calc R U . . .
C32 C 0.2347(5) 0.2257(4) 0.7208(4) 0.0353(16) Uani 1 1 d . . . . .
H32A H 0.255991 0.166561 0.712923 0.042 Uiso 1 1 calc R U . . .
H32B H 0.247678 0.235977 0.776904 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1315(5) 0.2327(5) 0.6840(5) 0.053(2) Uani 1 1 d . . . . .
H33A H 0.110931 0.292192 0.691739 0.064 Uiso 1 1 calc R U . . .
H33B H 0.119205 0.222809 0.627948 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0767(5) 0.1686(5) 0.7169(5) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.011217 0.175763 0.691395 0.080 Uiso 1 1 calc R U . . .
H34B H 0.095738 0.109502 0.708366 0.080 Uiso 1 1 calc R U . . .
H34C H 0.087462 0.178904 0.772173 0.080 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
Mo1 O1 1.691(4) . ?
Mo1 O2 1.706(4) . ?
Mo1 O4 1.898(4) . ?
Mo1 O11 1.985(4) . ?
Mo1 O7 2.336(4) . ?
Mo1 O9 2.343(4) 3_766 ?
Mo1 Mo4 3.2133(7) . ?
Mo2 O3 1.705(4) . ?
Mo2 O5 1.712(4) . ?
Mo2 O6 1.912(4) . ?
Mo2 O4 1.918(4) . ?
Mo2 O13 2.274(4) 3_766 ?
Mo2 O7 2.461(4) . ?
Mo3 O8 1.706(4) . ?
Mo3 O10 1.716(4) . ?
Mo3 O6 1.892(4) . ?
Mo3 O9 1.992(4) . ?
Mo3 O11 2.305(4) 3_766 ?
Mo3 O7 2.325(4) . ?
Mo3 Mo4 3.2132(7) . ?
Mo4 O12 1.691(4) . ?
Mo4 O13 1.752(4) . ?
Mo4 O9 1.951(4) . ?
Mo4 O11 1.953(4) . ?
Mo4 O7 2.133(3) . ?
Mo4 O7 2.368(4) 3_766 ?
Se1 C12 1.907(6) . ?
Se1 C1 1.925(6) . ?
Se1 C13 1.929(7) . ?
C1 C2 1.376(9) . ?
C1 C6 1.387(8) . ?
C2 C3 1.382(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.410(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.475(8) . ?
C7 C8 1.395(9) . ?
C7 C12 1.398(8) . ?
C8 C9 1.370(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11A 0.9500 . ?
C13 C18 1.344(10) . ?
C13 C14 1.420(11) . ?
C14 C15 1.378(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.414(15) . ?
C16 H16A 0.9500 . ?
C17 C18 1.364(13) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
N1 C31 1.510(8) . ?
N1 C23 1.515(8) . ?
N1 C19 1.518(8) . ?
N1 C27 1.525(8) . ?
C19 C20 1.513(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.534(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.503(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.531(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.511(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.516(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.526(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.508(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Mo1 O2 104.7(2) . . ?
O1 Mo1 O4 102.10(19) . . ?
O2 Mo1 O4 101.01(19) . . ?
O1 Mo1 O11 97.17(18) . . ?
O2 Mo1 O11 101.10(18) . . ?
O4 Mo1 O11 145.74(16) . . ?
O1 Mo1 O7 94.41(16) . . ?
O2 Mo1 O7 160.64(17) . . ?
O4 Mo1 O7 77.38(14) . . ?
O11 Mo1 O7 73.10(13) . . ?
O1 Mo1 O9 163.79(17) . 3_766 ?
O2 Mo1 O9 88.82(17) . 3_766 ?
O4 Mo1 O9 83.60(15) . 3_766 ?
O11 Mo1 O9 71.05(14) . 3_766 ?
O7 Mo1 O9 71.83(12) . 3_766 ?
O1 Mo1 Mo4 85.15(14) . . ?
O2 Mo1 Mo4 136.04(15) . . ?
O4 Mo1 Mo4 118.94(12) . . ?
O11 Mo1 Mo4 34.99(10) . . ?
O7 Mo1 Mo4 41.57(9) . . ?
O9 Mo1 Mo4 78.86(9) 3_766 . ?
O3 Mo2 O5 105.5(2) . . ?
O3 Mo2 O6 98.36(18) . . ?
O5 Mo2 O6 102.57(19) . . ?
O3 Mo2 O4 97.93(18) . . ?
O5 Mo2 O4 103.20(19) . . ?
O6 Mo2 O4 144.44(17) . . ?
O3 Mo2 O13 164.36(17) . 3_766 ?
O5 Mo2 O13 90.18(18) . 3_766 ?
O6 Mo2 O13 77.98(15) . 3_766 ?
O4 Mo2 O13 77.86(16) . 3_766 ?
O3 Mo2 O7 94.86(17) . . ?
O5 Mo2 O7 159.68(17) . . ?
O6 Mo2 O7 73.37(14) . . ?
O4 Mo2 O7 73.93(14) . . ?
O13 Mo2 O7 69.51(12) 3_766 . ?
O8 Mo3 O10 104.03(19) . . ?
O8 Mo3 O6 100.94(19) . . ?
O10 Mo3 O6 101.87(18) . . ?
O8 Mo3 O9 101.36(18) . . ?
O10 Mo3 O9 96.06(17) . . ?
O6 Mo3 O9 146.92(16) . . ?
O8 Mo3 O11 88.09(16) . 3_766 ?
O10 Mo3 O11 164.51(16) . 3_766 ?
O6 Mo3 O11 84.91(15) . 3_766 ?
O9 Mo3 O11 71.76(14) . 3_766 ?
O8 Mo3 O7 159.83(16) . . ?
O10 Mo3 O7 95.98(16) . . ?
O6 Mo3 O7 77.10(14) . . ?
O9 Mo3 O7 73.54(14) . . ?
O11 Mo3 O7 71.75(12) 3_766 . ?
O8 Mo3 Mo4 136.36(15) . . ?
O10 Mo3 Mo4 86.07(13) . . ?
O6 Mo3 Mo4 118.63(12) . . ?
O9 Mo3 Mo4 35.00(11) . . ?
O11 Mo3 Mo4 78.47(9) 3_766 . ?
O7 Mo3 Mo4 41.56(9) . . ?
O12 Mo4 O13 105.30(18) . . ?
O12 Mo4 O9 101.37(17) . . ?
O13 Mo4 O9 96.43(17) . . ?
O12 Mo4 O11 101.34(17) . . ?
O13 Mo4 O11 96.48(17) . . ?
O9 Mo4 O11 149.81(15) . . ?
O12 Mo4 O7 98.08(17) . . ?
O13 Mo4 O7 156.61(16) . . ?
O9 Mo4 O7 78.85(15) . . ?
O11 Mo4 O7 78.49(15) . . ?
O12 Mo4 O7 174.14(16) . 3_766 ?
O13 Mo4 O7 80.53(15) . 3_766 ?
O9 Mo4 O7 78.26(14) . 3_766 ?
O11 Mo4 O7 77.12(14) . 3_766 ?
O7 Mo4 O7 76.08(14) . 3_766 ?
O12 Mo4 Mo1 89.50(13) . . ?
O13 Mo4 Mo1 132.12(13) . . ?
O9 Mo4 Mo1 125.45(11) . . ?
O11 Mo4 Mo1 35.64(11) . . ?
O7 Mo4 Mo1 46.61(10) . . ?
O7 Mo4 Mo1 86.04(9) 3_766 . ?
O12 Mo4 Mo3 90.37(13) . . ?
O13 Mo4 Mo3 132.26(13) . . ?
O9 Mo4 Mo3 35.85(11) . . ?
O11 Mo4 Mo3 124.73(11) . . ?
O7 Mo4 Mo3 46.30(10) . . ?
O7 Mo4 Mo3 85.98(9) 3_766 . ?
Mo1 Mo4 Mo3 91.787(17) . . ?
Mo1 O4 Mo2 117.72(19) . . ?
Mo3 O6 Mo2 118.70(19) . . ?
Mo4 O7 Mo3 92.14(13) . . ?
Mo4 O7 Mo1 91.82(13) . . ?
Mo3 O7 Mo1 163.81(17) . . ?
Mo4 O7 Mo4 103.92(14) . 3_766 ?
Mo3 O7 Mo4 97.11(13) . 3_766 ?
Mo1 O7 Mo4 97.15(13) . 3_766 ?
Mo4 O7 Mo2 164.38(18) . . ?
Mo3 O7 Mo2 86.22(11) . . ?
Mo1 O7 Mo2 85.75(12) . . ?
Mo4 O7 Mo2 91.70(12) 3_766 . ?
Mo4 O9 Mo3 109.15(18) . . ?
Mo4 O9 Mo1 110.14(16) . 3_766 ?
Mo3 O9 Mo1 103.18(15) . 3_766 ?
Mo4 O11 Mo1 109.37(17) . . ?
Mo4 O11 Mo3 111.13(16) . 3_766 ?
Mo1 O11 Mo3 104.78(16) . 3_766 ?
Mo4 O13 Mo2 118.26(18) . 3_766 ?
C12 Se1 C1 86.8(3) . . ?
C12 Se1 C13 100.9(3) . . ?
C1 Se1 C13 96.5(3) . . ?
C2 C1 C6 122.7(6) . . ?
C2 C1 Se1 125.7(5) . . ?
C6 C1 Se1 111.6(4) . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 121.9(7) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 H5A 121.2 . . ?
C6 C5 H5A 121.2 . . ?
C1 C6 C5 119.3(6) . . ?
C1 C6 C7 114.9(5) . . ?
C5 C6 C7 125.8(6) . . ?
C8 C7 C12 119.2(6) . . ?
C8 C7 C6 126.5(6) . . ?
C12 C7 C6 114.2(5) . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 117.3(6) . . ?
C12 C11 H11A 121.4 . . ?
C10 C11 H11A 121.4 . . ?
C11 C12 C7 122.1(6) . . ?
C11 C12 Se1 125.9(5) . . ?
C7 C12 Se1 111.9(4) . . ?
C18 C13 C14 121.3(8) . . ?
C18 C13 Se1 124.2(7) . . ?
C14 C13 Se1 114.1(6) . . ?
C15 C14 C13 118.3(9) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C16 C15 C14 120.8(10) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 118.9(9) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C18 C17 C16 120.5(10) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C13 C18 C17 120.1(10) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C31 N1 C23 112.3(5) . . ?
C31 N1 C19 107.7(5) . . ?
C23 N1 C19 108.1(5) . . ?
C31 N1 C27 109.7(5) . . ?
C23 N1 C27 107.8(5) . . ?
C19 N1 C27 111.2(5) . . ?
C20 C19 N1 117.5(5) . . ?
C20 C19 H19A 107.9 . . ?
N1 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
N1 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 C21 110.3(6) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.9(7) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 115.4(5) . . ?
C24 C23 H23A 108.4 . . ?
N1 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N1 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 111.4(6) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 113.7(7) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.1(6) . . ?
N1 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N1 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 111.1(6) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 113.4(7) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 114.9(5) . . ?
N1 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N1 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 110.5(5) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 112.7(6) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         4.206
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.208


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_Te_TBA
_database_code_depnum_ccdc_archive 'CCDC 2358696'
loop_
_audit_author_name
_audit_author_address
"mikhail il'in"
;spbsu
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H98 Mo8 N2 O26 Te2'
_chemical_formula_weight         2382.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3189(2)
_cell_length_b                   15.3993(2)
_cell_length_c                   18.8558(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.413(2)
_cell_angle_gamma                90
_cell_volume                     4008.19(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32556
_cell_measurement_theta_min      3.3490
_cell_measurement_theta_max      69.1270

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    16.178
_shelx_estimated_absorpt_T_min   0.159
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            47163
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7227
_reflns_number_gt                6689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+6.1521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7227
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Te1 Te 0.23328(2) 0.25942(2) 0.48060(2) 0.02374(7) Uani 1 1 d . . . . .
N1 N 0.3972(3) 0.7129(2) 0.7173(2) 0.0330(8) Uani 1 1 d . . . . .
C1 C 0.2595(3) 0.1895(3) 0.3899(2) 0.0325(9) Uani 1 1 d . . . . .
O1 O 0.2967(2) 0.43935(18) 0.47534(15) 0.0290(6) Uani 1 1 d . . . . .
Mo1 Mo 0.24610(2) 0.53730(2) 0.48739(2) 0.02394(8) Uani 1 1 d . . . . .
Mo2 Mo 0.16339(2) 0.44657(2) 0.61578(2) 0.02134(8) Uani 1 1 d . . . . .
C2 C 0.2561(4) 0.2364(4) 0.3271(3) 0.0426(11) Uani 1 1 d . . . . .
H2 H 0.241550 0.296653 0.325126 0.051 Uiso 1 1 calc R U . . .
O2 O 0.3350(2) 0.61195(19) 0.49083(17) 0.0323(6) Uani 1 1 d . . . . .
Mo4 Mo 0.05040(2) 0.47760(2) 0.36335(2) 0.02208(8) Uani 1 1 d . . . . .
C4 C 0.2949(4) 0.1075(4) 0.2691(3) 0.0584(15) Uani 1 1 d . . . . .
H4 H 0.308003 0.079454 0.227916 0.070 Uiso 1 1 calc R U . . .
O4 O 0.2511(2) 0.52369(17) 0.59015(15) 0.0271(6) Uani 1 1 d . . . . .
Mo3 Mo -0.02716(2) 0.38740(2) 0.49124(2) 0.02029(8) Uani 1 1 d . . . . .
C3 C 0.2740(4) 0.1951(4) 0.2668(3) 0.0496(13) Uani 1 1 d . . . . .
H01 H 0.271976 0.227404 0.223468 0.060 Uiso 1 1 calc R U . . .
O3 O 0.1614(2) 0.55043(17) 0.39041(14) 0.0257(5) Uani 1 1 d . . . . .
O6 O 0.2099(2) 0.34730(17) 0.60127(14) 0.0268(6) Uani 1 1 d . . . . .
C6 C 0.2780(5) 0.1015(4) 0.3923(3) 0.0584(15) Uani 1 1 d . . . . .
H6 H 0.278052 0.068887 0.435113 0.070 Uiso 1 1 calc R U . . .
O5 O 0.1943(2) 0.45740(18) 0.70905(14) 0.0275(6) Uani 1 1 d . . . . .
C5 C 0.2965(6) 0.0611(4) 0.3321(4) 0.0721(19) Uani 1 1 d . . . . .
H1 H 0.310499 0.000681 0.333952 0.087 Uiso 1 1 calc R U . . .
O7 O 0.02588(19) 0.40524(16) 0.59644(14) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.3750(3) 0.2416(3) 0.5503(2) 0.0267(8) Uani 1 1 d . . . . .
O8 O 0.08980(19) 0.47342(16) 0.49184(13) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.4555(3) 0.2911(3) 0.5488(2) 0.0324(9) Uani 1 1 d . . . . .
H8 H 0.450779 0.337555 0.514929 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2065(3) 0.1488(2) 0.5382(2) 0.0266(8) Uani 1 1 d . . . . .
C14 C 0.2788(3) 0.0565(3) 0.6407(2) 0.0290(8) Uani 1 1 d . . . . .
H14 H 0.332048 0.040329 0.680508 0.035 Uiso 1 1 calc R U . . .
O9 O -0.1439(2) 0.35807(17) 0.49481(14) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.5433(3) 0.2705(3) 0.5988(3) 0.0381(10) Uani 1 1 d . . . . .
H9 H 0.599742 0.303099 0.599110 0.046 Uiso 1 1 calc R U . . .
O10 O -0.06647(19) 0.43380(16) 0.39117(13) 0.0231(5) Uani 1 1 d . . . . .
C10 C 0.5488(3) 0.2026(3) 0.6479(2) 0.0358(9) Uani 1 1 d . . . . .
H10 H 0.609306 0.189181 0.681561 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4422(3) 0.6451(3) 0.6773(2) 0.0347(9) Uani 1 1 d . . . . .
H01C H 0.401626 0.640936 0.625944 0.042 Uiso 1 1 calc R U . . .
H01D H 0.506780 0.666286 0.675491 0.042 Uiso 1 1 calc R U . . .
O11 O 0.0258(2) 0.29197(17) 0.47798(14) 0.0257(5) Uani 1 1 d . . . . .
C11 C 0.4680(3) 0.1539(3) 0.6490(2) 0.0310(9) Uani 1 1 d . . . . .
H11 H 0.473054 0.107660 0.683125 0.037 Uiso 1 1 calc R U . . .
O12 O -0.0002(2) 0.51021(18) 0.27506(14) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.3788(3) 0.1733(3) 0.5995(2) 0.0267(8) Uani 1 1 d . . . . .
O13 O 0.1011(2) 0.37888(18) 0.35480(14) 0.0274(6) Uani 1 1 d . . . . .
C13 C 0.2883(3) 0.1249(3) 0.5945(2) 0.0266(8) Uani 1 1 d . . . . .
C15 C 0.1918(3) 0.0121(3) 0.6284(2) 0.0332(9) Uani 1 1 d . . . . .
H15 H 0.185812 -0.034672 0.659782 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1129(3) 0.0353(3) 0.5705(2) 0.0337(9) Uani 1 1 d . . . . .
H16 H 0.054537 0.002913 0.561611 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1190(3) 0.1055(2) 0.5258(2) 0.0284(8) Uani 1 1 d . . . . .
H17 H 0.064471 0.123300 0.487713 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4541(3) 0.5542(3) 0.7102(2) 0.0346(9) Uani 1 1 d . . . . .
H00C H 0.498437 0.556071 0.760384 0.042 Uiso 1 1 calc R U . . .
H00D H 0.390587 0.532172 0.713747 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4950(4) 0.4937(3) 0.6622(3) 0.0422(11) Uani 1 1 d . . . . .
H01E H 0.500196 0.434643 0.683594 0.051 Uiso 1 1 calc R U . . .
H01F H 0.448772 0.490930 0.612804 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5928(6) 0.5201(4) 0.6537(5) 0.076(2) Uani 1 1 d . . . . .
H01R H 0.585975 0.572518 0.623260 0.113 Uiso 1 1 calc R U . . .
H01S H 0.619482 0.473031 0.630150 0.113 Uiso 1 1 calc R U . . .
H01T H 0.636607 0.532075 0.702315 0.113 Uiso 1 1 calc R U . . .
C23 C 0.4373(3) 0.7054(3) 0.8005(2) 0.0343(9) Uani 1 1 d . . . . .
H00A H 0.419571 0.647759 0.816284 0.041 Uiso 1 1 calc R U . . .
H00B H 0.406088 0.749985 0.824290 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5470(3) 0.7162(3) 0.8277(3) 0.0404(10) Uani 1 1 d . . . . .
H01N H 0.577700 0.690775 0.791203 0.049 Uiso 1 1 calc R U . . .
H01O H 0.563113 0.778827 0.832159 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5878(4) 0.6724(4) 0.9018(3) 0.0450(11) Uani 1 1 d . . . . .
H01I H 0.558869 0.699238 0.938707 0.054 Uiso 1 1 calc R U . . .
H01J H 0.569693 0.610166 0.897786 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6964(4) 0.6804(5) 0.9273(3) 0.0704(19) Uani 1 1 d . . . . .
H01Y H 0.725565 0.648939 0.893367 0.106 Uiso 1 1 calc R U . . .
H H 0.719704 0.655566 0.976775 0.106 Uiso 1 1 calc R U . . .
HA H 0.714757 0.741768 0.928511 0.106 Uiso 1 1 calc R U . . .
C27 C 0.2878(3) 0.6982(3) 0.6965(2) 0.0355(9) Uani 1 1 d . . . . .
H00E H 0.263280 0.700359 0.642270 0.043 Uiso 1 1 calc R U . . .
H00F H 0.275125 0.639072 0.712413 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2309(3) 0.7624(3) 0.7291(3) 0.0361(10) Uani 1 1 d . . . . .
H01A H 0.243752 0.751926 0.782646 0.043 Uiso 1 1 calc R U . . .
H01B H 0.252162 0.822149 0.721922 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1237(4) 0.7538(4) 0.6933(3) 0.0518(13) Uani 1 1 d . . . . .
H01W H 0.102723 0.694221 0.701573 0.062 Uiso 1 1 calc R U . . .
H01X H 0.111723 0.762116 0.639524 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0632(4) 0.8185(3) 0.7224(3) 0.0459(11) Uani 1 1 d . . . . .
H01K H -0.005347 0.810888 0.696539 0.069 Uiso 1 1 calc R U . . .
H01L H 0.083485 0.877665 0.714334 0.069 Uiso 1 1 calc R U . . .
H01M H 0.072349 0.808893 0.775192 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4234(4) 0.8018(3) 0.6947(3) 0.0411(10) Uani 1 1 d . . . . .
H01G H 0.494776 0.805310 0.705061 0.049 Uiso 1 1 calc R U . . .
H01H H 0.402818 0.845601 0.725872 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3797(5) 0.8258(4) 0.6148(3) 0.0591(15) Uani 1 1 d . . . . .
H32A H 0.393384 0.777397 0.584502 0.071 Uiso 1 1 calc R U . A 1
H32B H 0.308559 0.828036 0.606737 0.071 Uiso 1 1 calc R U . A 1
C34B C 0.4074(15) 0.9022(11) 0.5867(10) 0.041(4) Uiso 0.15 1 d . . P B 1
H34A H 0.444903 0.941637 0.625385 0.049 Uiso 0.15 1 calc R U P B 1
H34B H 0.352358 0.933539 0.553706 0.049 Uiso 0.15 1 calc R U P B 1
C33B C 0.470(3) 0.855(2) 0.546(2) 0.052(8) Uiso 0.15 1 d . . P B 1
H33X H 0.494761 0.801228 0.572134 0.078 Uiso 0.15 1 calc R U P B 1
H33Y H 0.524025 0.891979 0.542668 0.078 Uiso 0.15 1 calc R U P B 1
H33Z H 0.430776 0.840421 0.496097 0.078 Uiso 0.15 1 calc R U P B 1
C33A C 0.4487(8) 0.8982(6) 0.5969(5) 0.052(2) Uiso 0.7 1 d . . P B 2
H33A H 0.463009 0.942901 0.636041 0.063 Uiso 0.7 1 calc R U P B 2
H33B H 0.510534 0.872152 0.593479 0.063 Uiso 0.7 1 calc R U P B 2
C34A C 0.3934(8) 0.9402(6) 0.5208(5) 0.063(2) Uiso 0.7 1 d . . P B 2
H34X H 0.392228 0.898953 0.480971 0.095 Uiso 0.7 1 calc R U P B 2
H34Y H 0.426935 0.993324 0.512829 0.095 Uiso 0.7 1 calc R U P B 2
H34Z H 0.326927 0.954300 0.521408 0.095 Uiso 0.7 1 calc R U P B 2
C34C C 0.4074(15) 0.9022(11) 0.5867(10) 0.041(4) Uiso 0.15 1 d . . P B 3
H34C H 0.461085 0.924165 0.627395 0.049 Uiso 0.15 1 calc R U P B 3
H34D H 0.352443 0.942048 0.584730 0.049 Uiso 0.15 1 calc R U P B 3
C35 C 0.436(2) 0.9233(19) 0.5236(15) 0.029(6) Uiso 0.15 1 d . . P B 3
H35A H 0.501787 0.901141 0.528447 0.044 Uiso 0.15 1 calc R U P B 3
H35B H 0.435751 0.986499 0.517682 0.044 Uiso 0.15 1 calc R U P B 3
H35C H 0.391370 0.896918 0.480524 0.044 Uiso 0.15 1 calc R U P B 3


_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
Te1 C18 2.109(4) . ?
Te1 C7 2.122(4) . ?
Te1 C1 2.137(4) . ?
N1 C31 1.510(6) . ?
N1 C23 1.526(5) . ?
N1 C19 1.527(5) . ?
N1 C27 1.528(6) . ?
C1 C2 1.377(7) . ?
C1 C6 1.380(7) . ?
O1 Mo1 1.715(3) . ?
Mo1 O2 1.703(3) . ?
Mo1 O3 1.918(3) . ?
Mo1 O4 1.931(3) . ?
Mo1 O9 2.261(3) 3_566 ?
Mo1 O8 2.467(3) . ?
Mo2 O5 1.704(3) . ?
Mo2 O6 1.718(3) . ?
Mo2 O4 1.882(3) . ?
Mo2 O7 2.008(3) . ?
Mo2 O10 2.289(3) 3_566 ?
Mo2 O8 2.331(2) . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
Mo4 O12 1.705(3) . ?
Mo4 O13 1.711(3) . ?
Mo4 O3 1.900(3) . ?
Mo4 O10 1.999(3) . ?
Mo4 O7 2.337(2) 3_566 ?
Mo4 O8 2.338(2) . ?
C4 C5 1.380(9) . ?
C4 C3 1.381(9) . ?
C4 H4 0.9500 . ?
Mo3 O11 1.702(3) . ?
Mo3 O9 1.750(3) . ?
Mo3 O7 1.946(3) . ?
Mo3 O10 1.955(2) . ?
Mo3 O8 2.133(3) . ?
Mo3 O8 2.377(3) 3_566 ?
C3 H01 0.9500 . ?
C6 C5 1.382(8) . ?
C6 H6 0.9500 . ?
C5 H1 0.9500 . ?
C7 C8 1.389(6) . ?
C7 C12 1.393(6) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C18 C17 1.383(6) . ?
C18 C13 1.406(6) . ?
C14 C15 1.386(6) . ?
C14 C13 1.396(6) . ?
C14 H14 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C19 C20 1.522(6) . ?
C19 H01C 0.9900 . ?
C19 H01D 0.9900 . ?
C11 C12 1.400(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.476(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C20 C21 1.520(6) . ?
C20 H00C 0.9900 . ?
C20 H00D 0.9900 . ?
C21 C22 1.507(8) . ?
C21 H01E 0.9900 . ?
C21 H01F 0.9900 . ?
C22 H01R 0.9800 . ?
C22 H01S 0.9800 . ?
C22 H01T 0.9800 . ?
C23 C24 1.526(6) . ?
C23 H00A 0.9900 . ?
C23 H00B 0.9900 . ?
C24 C25 1.521(7) . ?
C24 H01N 0.9900 . ?
C24 H01O 0.9900 . ?
C25 C26 1.507(8) . ?
C25 H01I 0.9900 . ?
C25 H01J 0.9900 . ?
C26 H01Y 0.9800 . ?
C26 H 0.9800 . ?
C26 HA 0.9800 . ?
C27 C28 1.511(6) . ?
C27 H00E 0.9900 . ?
C27 H00F 0.9900 . ?
C28 C29 1.510(7) . ?
C28 H01A 0.9900 . ?
C28 H01B 0.9900 . ?
C29 C30 1.517(7) . ?
C29 H01W 0.9900 . ?
C29 H01X 0.9900 . ?
C30 H01K 0.9800 . ?
C30 H01L 0.9800 . ?
C30 H01M 0.9800 . ?
C31 C32 1.515(7) . ?
C31 H01G 0.9900 . ?
C31 H01H 0.9900 . ?
C32 C34C 1.390(18) . ?
C32 C34B 1.390(18) . ?
C32 C33A 1.584(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34B C33B 1.51(4) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C33B H33X 0.9800 . ?
C33B H33Y 0.9800 . ?
C33B H33Z 0.9800 . ?
C33A C34A 1.581(13) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34X 0.9800 . ?
C34A H34Y 0.9800 . ?
C34A H34Z 0.9800 . ?
C34C C35 1.40(3) . ?
C34C H34C 0.9900 . ?
C34C H34D 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C18 Te1 C7 81.46(16) . . ?
C18 Te1 C1 95.70(16) . . ?
C7 Te1 C1 95.05(16) . . ?
C31 N1 C23 107.8(3) . . ?
C31 N1 C19 108.2(3) . . ?
C23 N1 C19 111.2(3) . . ?
C31 N1 C27 112.2(4) . . ?
C23 N1 C27 109.4(3) . . ?
C19 N1 C27 108.1(3) . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 Te1 116.8(3) . . ?
C6 C1 Te1 122.8(4) . . ?
O2 Mo1 O1 105.13(14) . . ?
O2 Mo1 O3 104.01(13) . . ?
O1 Mo1 O3 98.57(12) . . ?
O2 Mo1 O4 101.96(13) . . ?
O1 Mo1 O4 97.67(13) . . ?
O3 Mo1 O4 144.41(12) . . ?
O2 Mo1 O9 91.13(12) . 3_566 ?
O1 Mo1 O9 163.69(12) . 3_566 ?
O3 Mo1 O9 78.23(10) . 3_566 ?
O4 Mo1 O9 77.35(11) . 3_566 ?
O2 Mo1 O8 160.62(12) . . ?
O1 Mo1 O8 94.19(11) . . ?
O3 Mo1 O8 74.01(10) . . ?
O4 Mo1 O8 73.40(10) . . ?
O9 Mo1 O8 69.53(9) 3_566 . ?
O5 Mo2 O6 104.25(13) . . ?
O5 Mo2 O4 101.27(13) . . ?
O6 Mo2 O4 101.97(13) . . ?
O5 Mo2 O7 101.05(12) . . ?
O6 Mo2 O7 95.27(12) . . ?
O4 Mo2 O7 147.35(11) . . ?
O5 Mo2 O10 88.14(11) . 3_566 ?
O6 Mo2 O10 164.07(11) . 3_566 ?
O4 Mo2 O10 85.01(11) . 3_566 ?
O7 Mo2 O10 72.21(10) . 3_566 ?
O5 Mo2 O8 160.34(11) . . ?
O6 Mo2 O8 95.12(11) . . ?
O4 Mo2 O8 77.60(10) . . ?
O7 Mo2 O8 73.38(10) . . ?
O10 Mo2 O8 72.20(9) 3_566 . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
O12 Mo4 O13 104.50(13) . . ?
O12 Mo4 O3 101.31(13) . . ?
O13 Mo4 O3 101.79(13) . . ?
O12 Mo4 O10 100.82(12) . . ?
O13 Mo4 O10 97.51(12) . . ?
O3 Mo4 O10 145.79(11) . . ?
O12 Mo4 O7 88.60(11) . 3_566 ?
O13 Mo4 O7 164.40(11) . 3_566 ?
O3 Mo4 O7 83.50(10) . 3_566 ?
O10 Mo4 O7 71.30(10) . 3_566 ?
O12 Mo4 O8 160.54(11) . . ?
O13 Mo4 O8 94.68(11) . . ?
O3 Mo4 O8 77.51(10) . . ?
O10 Mo4 O8 72.97(10) . . ?
O7 Mo4 O8 71.94(9) 3_566 . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
Mo2 O4 Mo1 118.49(14) . . ?
O11 Mo3 O9 104.50(13) . . ?
O11 Mo3 O7 101.72(11) . . ?
O9 Mo3 O7 96.62(12) . . ?
O11 Mo3 O10 101.48(11) . . ?
O9 Mo3 O10 95.65(12) . . ?
O7 Mo3 O10 150.04(10) . . ?
O11 Mo3 O8 99.03(11) . . ?
O9 Mo3 O8 156.45(11) . . ?
O7 Mo3 O8 79.26(10) . . ?
O10 Mo3 O8 78.61(10) . . ?
O11 Mo3 O8 175.28(11) . 3_566 ?
O9 Mo3 O8 80.17(11) . 3_566 ?
O7 Mo3 O8 78.16(9) . 3_566 ?
O10 Mo3 O8 77.17(9) . 3_566 ?
O8 Mo3 O8 76.29(11) . 3_566 ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H01 119.7 . . ?
C2 C3 H01 119.7 . . ?
Mo4 O3 Mo1 117.76(13) . . ?
C1 C6 C5 119.5(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H1 119.6 . . ?
C6 C5 H1 119.6 . . ?
Mo3 O7 Mo2 109.15(12) . . ?
Mo3 O7 Mo4 110.50(11) . 3_566 ?
Mo2 O7 Mo4 102.51(10) . 3_566 ?
C8 C7 C12 122.8(4) . . ?
C8 C7 Te1 125.4(3) . . ?
C12 C7 Te1 111.9(3) . . ?
Mo3 O8 Mo2 92.31(9) . . ?
Mo3 O8 Mo4 92.22(9) . . ?
Mo2 O8 Mo4 164.60(13) . . ?
Mo3 O8 Mo3 103.71(11) . 3_566 ?
Mo2 O8 Mo3 96.40(9) . 3_566 ?
Mo4 O8 Mo3 96.81(9) . 3_566 ?
Mo3 O8 Mo1 164.97(13) . . ?
Mo2 O8 Mo1 86.12(8) . . ?
Mo4 O8 Mo1 85.69(8) . . ?
Mo3 O8 Mo1 91.32(8) 3_566 . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C17 C18 C13 122.5(4) . . ?
C17 C18 Te1 125.7(3) . . ?
C13 C18 Te1 111.8(3) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
Mo3 O9 Mo1 118.97(13) . 3_566 ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
Mo3 O10 Mo4 109.27(12) . . ?
Mo3 O10 Mo2 111.35(11) . 3_566 ?
Mo4 O10 Mo2 104.50(11) . 3_566 ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C20 C19 N1 116.4(4) . . ?
C20 C19 H01C 108.2 . . ?
N1 C19 H01C 108.2 . . ?
C20 C19 H01D 108.2 . . ?
N1 C19 H01D 108.2 . . ?
H01C C19 H01D 107.3 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 118.2(4) . . ?
C7 C12 C13 117.4(4) . . ?
C11 C12 C13 124.4(4) . . ?
C14 C13 C18 118.0(4) . . ?
C14 C13 C12 124.8(4) . . ?
C18 C13 C12 117.2(4) . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 118.2(4) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C21 C20 C19 109.9(4) . . ?
C21 C20 H00C 109.7 . . ?
C19 C20 H00C 109.7 . . ?
C21 C20 H00D 109.7 . . ?
C19 C20 H00D 109.7 . . ?
H00C C20 H00D 108.2 . . ?
C22 C21 C20 114.4(4) . . ?
C22 C21 H01E 108.7 . . ?
C20 C21 H01E 108.7 . . ?
C22 C21 H01F 108.7 . . ?
C20 C21 H01F 108.7 . . ?
H01E C21 H01F 107.6 . . ?
C21 C22 H01R 109.5 . . ?
C21 C22 H01S 109.5 . . ?
H01R C22 H01S 109.5 . . ?
C21 C22 H01T 109.5 . . ?
H01R C22 H01T 109.5 . . ?
H01S C22 H01T 109.5 . . ?
N1 C23 C24 114.2(4) . . ?
N1 C23 H00A 108.7 . . ?
C24 C23 H00A 108.7 . . ?
N1 C23 H00B 108.7 . . ?
C24 C23 H00B 108.7 . . ?
H00A C23 H00B 107.6 . . ?
C25 C24 C23 111.7(4) . . ?
C25 C24 H01N 109.3 . . ?
C23 C24 H01N 109.3 . . ?
C25 C24 H01O 109.3 . . ?
C23 C24 H01O 109.3 . . ?
H01N C24 H01O 107.9 . . ?
C26 C25 C24 111.6(5) . . ?
C26 C25 H01I 109.3 . . ?
C24 C25 H01I 109.3 . . ?
C26 C25 H01J 109.3 . . ?
C24 C25 H01J 109.3 . . ?
H01I C25 H01J 108.0 . . ?
C25 C26 H01Y 109.5 . . ?
C25 C26 H 109.5 . . ?
H01Y C26 H 109.5 . . ?
C25 C26 HA 109.5 . . ?
H01Y C26 HA 109.5 . . ?
H C26 HA 109.5 . . ?
C28 C27 N1 115.2(3) . . ?
C28 C27 H00E 108.5 . . ?
N1 C27 H00E 108.5 . . ?
C28 C27 H00F 108.5 . . ?
N1 C27 H00F 108.5 . . ?
H00E C27 H00F 107.5 . . ?
C29 C28 C27 110.7(4) . . ?
C29 C28 H01A 109.5 . . ?
C27 C28 H01A 109.5 . . ?
C29 C28 H01B 109.5 . . ?
C27 C28 H01B 109.5 . . ?
H01A C28 H01B 108.1 . . ?
C28 C29 C30 113.0(4) . . ?
C28 C29 H01W 109.0 . . ?
C30 C29 H01W 109.0 . . ?
C28 C29 H01X 109.0 . . ?
C30 C29 H01X 109.0 . . ?
H01W C29 H01X 107.8 . . ?
C29 C30 H01K 109.5 . . ?
C29 C30 H01L 109.5 . . ?
H01K C30 H01L 109.5 . . ?
C29 C30 H01M 109.5 . . ?
H01K C30 H01M 109.5 . . ?
H01L C30 H01M 109.5 . . ?
N1 C31 C32 115.7(4) . . ?
N1 C31 H01G 108.4 . . ?
C32 C31 H01G 108.4 . . ?
N1 C31 H01H 108.4 . . ?
C32 C31 H01H 108.4 . . ?
H01G C31 H01H 107.4 . . ?
C34C C32 C31 120.1(9) . . ?
C34B C32 C31 120.1(9) . . ?
C31 C32 C33A 105.6(6) . . ?
C34B C32 H32A 107.3 . . ?
C31 C32 H32A 107.3 . . ?
C34B C32 H32B 107.3 . . ?
C31 C32 H32B 107.3 . . ?
H32A C32 H32B 106.9 . . ?
C32 C34B C33B 93.0(18) . . ?
C32 C34B H34A 113.1 . . ?
C33B C34B H34A 113.1 . . ?
C32 C34B H34B 113.1 . . ?
C33B C34B H34B 113.1 . . ?
H34A C34B H34B 110.5 . . ?
C34B C33B H33X 109.5 . . ?
C34B C33B H33Y 109.5 . . ?
H33X C33B H33Y 109.5 . . ?
C34B C33B H33Z 109.5 . . ?
H33X C33B H33Z 109.5 . . ?
H33Y C33B H33Z 109.5 . . ?
C34A C33A C32 107.0(7) . . ?
C34A C33A H33A 110.3 . . ?
C32 C33A H33A 110.3 . . ?
C34A C33A H33B 110.3 . . ?
C32 C33A H33B 110.3 . . ?
H33A C33A H33B 108.6 . . ?
C33A C34A H34X 109.5 . . ?
C33A C34A H34Y 109.5 . . ?
H34X C34A H34Y 109.5 . . ?
C33A C34A H34Z 109.5 . . ?
H34X C34A H34Z 109.5 . . ?
H34Y C34A H34Z 109.5 . . ?
C32 C34C C35 134.3(18) . . ?
C32 C34C H34C 103.6 . . ?
C35 C34C H34C 103.6 . . ?
C32 C34C H34D 103.6 . . ?
C35 C34C H34D 103.6 . . ?
H34C C34C H34D 105.3 . . ?
C34C C35 H35A 109.5 . . ?
C34C C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34C C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         1.428
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.110


_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'SuperNova (Cu) X-ray Source'

####################################################################### 
# 
# 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_521-5
_database_code_depnum_ccdc_archive 'CCDC 2381727'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_521-5               
;
PROBLEM: Short Inter D...A Contact  S1       ..O3       .       2.76 Ang.
RESPONSE: Chalcogen bond
;
# Added during the CSD deposition process: Wednesday 04 September 2024 06:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H110 F2 Mo8 N4 O28 S2'
_chemical_formula_weight         2373.29

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.0410(4)
_cell_length_b                   19.0021(5)
_cell_length_c                   28.9048(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8810.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.1786
_cell_measurement_theta_max      28.2767

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             4768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.229
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_T_max  0.7457
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            45051
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10939
_reflns_number_gt                6397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10939
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
S1 S 0.37279(7) 0.56356(6) 0.57199(3) 0.0240(3) Uani 1 1 d . . . . .
F1 F 0.0602(2) 0.7191(2) 0.58739(16) 0.0998(14) Uani 1 1 d . . . . .
C1 C 0.2963(3) 0.4374(2) 0.59949(15) 0.0290(11) Uani 1 1 d . . . . .
H1A H 0.291536 0.454838 0.630181 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2673(3) 0.3720(3) 0.58758(16) 0.0330(12) Uani 1 1 d . . . . .
H2A H 0.240520 0.343949 0.610350 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2761(3) 0.3460(3) 0.54289(17) 0.0358(12) Uani 1 1 d . . . . .
H3A H 0.256011 0.300225 0.535659 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3140(3) 0.3862(3) 0.50878(16) 0.0298(11) Uani 1 1 d . . . . .
H4A H 0.320360 0.368094 0.478349 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3424(3) 0.4532(2) 0.51969(14) 0.0225(10) Uani 1 1 d . . . . .
C6 C 0.3331(3) 0.4770(2) 0.56472(14) 0.0228(10) Uani 1 1 d . . . . .
C7 C 0.3830(3) 0.5054(2) 0.48963(14) 0.0230(10) Uani 1 1 d . . . . .
C8 C 0.4058(3) 0.4990(3) 0.44331(14) 0.0250(11) Uani 1 1 d . . . . .
H8A H 0.392688 0.457482 0.426494 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4481(3) 0.5543(3) 0.42194(15) 0.0304(12) Uani 1 1 d . . . . .
H9A H 0.463329 0.550299 0.390294 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4683(3) 0.6155(3) 0.44625(15) 0.0310(12) Uani 1 1 d . . . . .
H10A H 0.497354 0.652509 0.431166 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4461(3) 0.6221(2) 0.49258(15) 0.0262(11) Uani 1 1 d . . . . .
H11A H 0.460648 0.662940 0.509762 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4024(3) 0.5680(2) 0.51277(14) 0.0236(10) Uani 1 1 d . . . . .
C13 C 0.2773(3) 0.6132(2) 0.57514(15) 0.0271(11) Uani 1 1 d . . . . .
C14 C 0.2140(3) 0.5979(3) 0.54509(17) 0.0364(13) Uani 1 1 d . . . . .
H14A H 0.220958 0.563408 0.521649 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1389(3) 0.6342(3) 0.5497(2) 0.0565(18) Uani 1 1 d . . . . .
H15A H 0.093564 0.625052 0.529411 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1322(4) 0.6839(3) 0.5843(2) 0.0580(17) Uani 1 1 d . . . . .
C17 C 0.1944(4) 0.6982(3) 0.6142(2) 0.0496(16) Uani 1 1 d . . . . .
H17A H 0.186881 0.732297 0.637936 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2698(3) 0.6626(3) 0.61001(16) 0.0360(13) Uani 1 1 d . . . . .
H18A H 0.314774 0.671919 0.630475 0.043 Uiso 1 1 calc R U . . .
O14 O 0.3824(3) 0.9875(2) 0.48463(13) 0.0640(13) Uani 1 1 d . . . . .
N2 N 0.4330(3) 0.9004(3) 0.53130(16) 0.0481(12) Uani 1 1 d . . . . .
C19 C 0.4000(4) 0.9260(4) 0.4925(2) 0.0558(17) Uani 1 1 d . . . . .
H19A H 0.389132 0.893200 0.468428 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4491(4) 0.8262(3) 0.5373(2) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.473186 0.818030 0.567972 0.104 Uiso 1 1 calc R U . . .
H20B H 0.396689 0.799963 0.534475 0.104 Uiso 1 1 calc R U . . .
H20C H 0.488207 0.810183 0.513481 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4487(4) 0.9462(3) 0.5699(2) 0.0656(19) Uani 1 1 d . . . . .
H21A H 0.472840 0.919028 0.595381 0.098 Uiso 1 1 calc R U . . .
H21B H 0.487838 0.983221 0.560522 0.098 Uiso 1 1 calc R U . . .
H21C H 0.396286 0.967712 0.580016 0.098 Uiso 1 1 calc R U . . .
N1 N 0.7240(3) 0.9593(2) 0.69322(14) 0.0443(12) Uani 1 1 d . . . . .
C22 C 0.6771(4) 0.9093(3) 0.66153(17) 0.0522(16) Uani 1 1 d . . . . .
H22A H 0.675289 0.863273 0.677544 0.063 Uiso 1 1 calc R U . A 3
H22B H 0.618963 0.926570 0.660064 0.063 Uiso 1 1 calc R U . A 3
C26 C 0.7387(4) 1.0307(3) 0.66798(19) 0.0532(16) Uani 1 1 d . . . . .
H26A H 0.781360 1.057733 0.685188 0.064 Uiso 1 1 calc R U . B 1
H26B H 0.761116 1.021071 0.636715 0.064 Uiso 1 1 calc R U . B 1
C29 C 0.8065(4) 0.9299(3) 0.7068(2) 0.0582(17) Uani 1 1 d . . . . .
H29A H 0.837499 0.966378 0.724146 0.070 Uiso 1 1 calc R U . . .
H29B H 0.838525 0.919505 0.678293 0.070 Uiso 1 1 calc R U . . .
C30 C 0.8029(4) 0.8644(4) 0.7357(2) 0.077(2) Uani 1 1 d . . . . .
H30A H 0.770767 0.873817 0.764250 0.093 Uiso 1 1 calc R U . C 5
H30B H 0.774072 0.826719 0.718264 0.093 Uiso 1 1 calc R U . C 5
C33 C 0.6685(3) 0.9700(3) 0.73576(16) 0.0383(13) Uani 1 1 d . . . . .
H33A H 0.614662 0.990385 0.725740 0.046 Uiso 1 1 calc R U . . .
H33B H 0.656889 0.923658 0.749986 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7074(3) 1.0181(3) 0.77207(18) 0.0548(17) Uani 1 1 d . . . . .
H34A H 0.715634 1.065552 0.758694 0.066 Uiso 1 1 calc R U . . .
H34B H 0.762766 0.999426 0.780977 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6523(3) 1.0237(3) 0.81513(17) 0.0456(15) Uani 1 1 d . . . . .
H35A H 0.638508 0.975554 0.825745 0.055 Uiso 1 1 calc R U . . .
H35B H 0.684841 1.046705 0.840005 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5739(4) 1.0631(3) 0.8086(2) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.542790 1.064042 0.837741 0.101 Uiso 1 1 calc R U . . .
H36B H 0.586698 1.111382 0.798972 0.101 Uiso 1 1 calc R U . . .
H36C H 0.540267 1.040080 0.784682 0.101 Uiso 1 1 calc R U . . .
Mo1 Mo 0.54368(3) 0.68506(2) 0.62728(2) 0.02445(10) Uani 1 1 d . . . . .
Mo2 Mo 0.46424(2) 0.80624(2) 0.69398(2) 0.02021(10) Uani 1 1 d . . . . .
Mo3 Mo 0.39025(2) 0.68443(2) 0.75865(2) 0.01892(9) Uani 1 1 d . . . . .
Mo4 Mo 0.46687(2) 0.56116(2) 0.69478(2) 0.02157(10) Uani 1 1 d . . . . .
O1 O 0.6197(2) 0.68344(17) 0.58642(10) 0.0370(8) Uani 1 1 d . . . . .
O2 O 0.54218(17) 0.78109(16) 0.64740(9) 0.0236(7) Uani 1 1 d . . . . .
O3 O 0.4535(2) 0.68617(16) 0.59615(10) 0.0335(8) Uani 1 1 d . . . . .
O4 O 0.54010(18) 0.58759(15) 0.64640(9) 0.0253(7) Uani 1 1 d . . . . .
O5 O 0.37247(18) 0.56273(16) 0.66766(9) 0.0265(7) Uani 1 1 d . . . . .
O6 O 0.4904(2) 0.47442(16) 0.69941(10) 0.0308(8) Uani 1 1 d . . . . .
O7 O 0.42198(17) 0.58458(15) 0.75739(9) 0.0197(7) Uani 1 1 d . . . . .
O8 O 0.30067(17) 0.68351(16) 0.72810(10) 0.0260(7) Uani 1 1 d . . . . .
O9 O 0.35837(17) 0.68389(15) 0.81662(9) 0.0233(7) Uani 1 1 d . . . . .
O10 O 0.42051(17) 0.78390(15) 0.75670(9) 0.0199(7) Uani 1 1 d . . . . .
O11 O 0.47697(16) 0.68443(15) 0.70350(9) 0.0195(6) Uani 1 1 d . . . . .
O12 O 0.37277(19) 0.80260(16) 0.66478(10) 0.0294(8) Uani 1 1 d . . . . .
O13 O 0.48543(18) 0.89351(16) 0.69979(10) 0.0286(8) Uani 1 1 d . . . . .
C27A C 0.6589(9) 1.0769(8) 0.6631(5) 0.043(4) Uiso 0.4 1 d . . P D 1
H27A H 0.610993 1.047611 0.653403 0.052 Uiso 0.4 1 calc R U P D 1
H27B H 0.645191 1.099311 0.693107 0.052 Uiso 0.4 1 calc R U P D 1
C28A C 0.6771(14) 1.1323(11) 0.6271(7) 0.050(6) Uiso 0.4 1 d . . P D 1
H28A H 0.638872 1.133056 0.600243 0.060 Uiso 0.4 1 calc R U P D 1
H28B H 0.736323 1.136984 0.618003 0.060 Uiso 0.4 1 calc R U P D 1
C40A C 0.6471(11) 1.1817(9) 0.6731(6) 0.080(5) Uiso 0.4 1 d . . P D 1
H40A H 0.649190 1.231651 0.664789 0.120 Uiso 0.4 1 calc R U P D 1
H40B H 0.590025 1.169058 0.681937 0.120 Uiso 0.4 1 calc R U P D 1
H40C H 0.684712 1.172874 0.699194 0.120 Uiso 0.4 1 calc R U P D 1
C27B C 0.6629(7) 1.0602(6) 0.6428(4) 0.068(4) Uiso 0.6 1 d . . P D 2
H27C H 0.611733 1.047843 0.660163 0.082 Uiso 0.6 1 calc R U P D 2
H27D H 0.659009 1.038786 0.611700 0.082 Uiso 0.6 1 calc R U P D 2
C28B C 0.6692(12) 1.1441(10) 0.6379(7) 0.090(7) Uiso 0.6 1 d . . P D 2
H28C H 0.689533 1.162796 0.667849 0.108 Uiso 0.6 1 calc R U P D 2
H28D H 0.712684 1.154372 0.614609 0.108 Uiso 0.6 1 calc R U P D 2
C24B C 0.6014(8) 1.1811(7) 0.6263(4) 0.091(4) Uiso 0.6 1 d . . P D 2
H24D H 0.615547 1.231237 0.624803 0.137 Uiso 0.6 1 calc R U P D 2
H24E H 0.581097 1.165382 0.596070 0.137 Uiso 0.6 1 calc R U P D 2
H24F H 0.557812 1.173855 0.649618 0.137 Uiso 0.6 1 calc R U P D 2
C41B C 0.7027(7) 0.8950(6) 0.6138(4) 0.037(3) Uiso 0.5 1 d . . P E 3
H41A H 0.740087 0.933136 0.603023 0.044 Uiso 0.5 1 calc R U P E 3
H41B H 0.652873 0.894760 0.593583 0.044 Uiso 0.5 1 calc R U P E 3
C42B C 0.7469(7) 0.8260(6) 0.6095(4) 0.046(3) Uiso 0.5 1 d . . P E 3
H42G H 0.719144 0.789486 0.628519 0.055 Uiso 0.5 1 calc R U P E 3
H42H H 0.805708 0.830202 0.619460 0.055 Uiso 0.5 1 calc R U P E 3
C25B C 0.7407(9) 0.8058(7) 0.5521(4) 0.046(4) Uiso 0.5 1 d . . P E 3
H25A H 0.768504 0.760682 0.546378 0.069 Uiso 0.5 1 calc R U P E 3
H25B H 0.681992 0.802295 0.542924 0.069 Uiso 0.5 1 calc R U P E 3
H25C H 0.767983 0.842741 0.533925 0.069 Uiso 0.5 1 calc R U P E 3
C23A C 0.7423(7) 0.8806(7) 0.6215(4) 0.045(3) Uiso 0.5 1 d . . P E 4
H23C H 0.774725 0.920139 0.608364 0.054 Uiso 0.5 1 calc R U P E 4
H23D H 0.781672 0.845946 0.634881 0.054 Uiso 0.5 1 calc R U P E 4
C24A C 0.6896(7) 0.8467(7) 0.5848(4) 0.053(3) Uiso 0.5 1 d . . P E 4
H24I H 0.665803 0.881444 0.562952 0.064 Uiso 0.5 1 calc R U P E 4
H24J H 0.644512 0.817255 0.597965 0.064 Uiso 0.5 1 calc R U P E 4
C25A C 0.7654(8) 0.7983(7) 0.5606(5) 0.045(4) Uiso 0.5 1 d . . P E 4
H25D H 0.742441 0.771075 0.534787 0.067 Uiso 0.5 1 calc R U P E 4
H25E H 0.809566 0.829387 0.549212 0.067 Uiso 0.5 1 calc R U P E 4
H25F H 0.788550 0.766028 0.583772 0.067 Uiso 0.5 1 calc R U P E 4
C31B C 0.8882(8) 0.8411(7) 0.7479(5) 0.048(4) Uiso 0.5 1 d . . P F 5
H31A H 0.910349 0.871887 0.772632 0.058 Uiso 0.5 1 calc R U P F 5
H31B H 0.924782 0.846357 0.720488 0.058 Uiso 0.5 1 calc R U P F 5
C32B C 0.8908(9) 0.7646(8) 0.7643(6) 0.083(5) Uiso 0.5 1 d . . P F 5
H32A H 0.948358 0.751662 0.771923 0.125 Uiso 0.5 1 calc R U P F 5
H32B H 0.855684 0.759276 0.791802 0.125 Uiso 0.5 1 calc R U P F 5
H32C H 0.870118 0.733744 0.739654 0.125 Uiso 0.5 1 calc R U P F 5
C31A C 0.8903(10) 0.8252(9) 0.7331(6) 0.072(5) Uiso 0.5 1 d . . P F 6
H31C H 0.937063 0.858109 0.727514 0.087 Uiso 0.5 1 calc R U P F 6
H31D H 0.890796 0.787480 0.709416 0.087 Uiso 0.5 1 calc R U P F 6
C32A C 0.8908(9) 0.7927(8) 0.7873(4) 0.065(4) Uiso 0.5 1 d . . P F 6
H32D H 0.942109 0.765805 0.792393 0.098 Uiso 0.5 1 calc R U P F 6
H32E H 0.888153 0.831667 0.809541 0.098 Uiso 0.5 1 calc R U P F 6
H32F H 0.842459 0.761913 0.791666 0.098 Uiso 0.5 1 calc R U P F 6


_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
S1 C6 1.777(4) . ?
S1 C12 1.779(4) . ?
S1 C13 1.801(5) . ?
F1 C16 1.337(6) . ?
C1 C2 1.371(6) . ?
C1 C6 1.386(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(5) . ?
C5 C7 1.471(6) . ?
C7 C8 1.393(5) . ?
C7 C12 1.400(6) . ?
C8 C9 1.395(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(6) . ?
C11 H11A 0.9500 . ?
C13 C14 1.367(6) . ?
C13 C18 1.383(6) . ?
C14 C15 1.393(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.348(8) . ?
C17 C18 1.391(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
O14 C19 1.222(7) . ?
N2 C19 1.333(7) . ?
N2 C21 1.437(7) . ?
N2 C20 1.444(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 C29 1.488(7) . ?
N1 C22 1.519(6) . ?
N1 C33 1.532(6) . ?
N1 C26 1.559(6) . ?
C22 C41B 1.466(11) . ?
C22 C23A 1.652(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 C27B 1.523(12) . ?
C26 C27A 1.558(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C29 C30 1.500(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31B 1.481(14) . ?
C30 C31A 1.591(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 C34 1.525(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.476(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Mo1 O1 1.698(3) . ?
Mo1 O3 1.704(3) . ?
Mo1 O2 1.915(3) . ?
Mo1 O4 1.934(3) . ?
Mo1 O9 2.258(3) 3_656 ?
Mo1 O11 2.449(3) . ?
Mo2 O12 1.694(3) . ?
Mo2 O13 1.701(3) . ?
Mo2 O2 1.899(3) . ?
Mo2 O10 1.990(3) . ?
Mo2 O11 2.340(3) . ?
Mo2 O10 2.373(3) 3_656 ?
Mo2 Mo3 3.2031(5) . ?
Mo3 O8 1.687(3) . ?
Mo3 O9 1.752(3) . ?
Mo3 O10 1.952(3) . ?
Mo3 O7 1.965(3) . ?
Mo3 O11 2.116(3) . ?
Mo3 O11 2.394(3) 3_656 ?
Mo4 O6 1.696(3) . ?
Mo4 O5 1.705(3) . ?
Mo4 O4 1.894(3) . ?
Mo4 O7 1.998(3) . ?
Mo4 O7 2.300(3) 3_656 ?
Mo4 O11 2.362(3) . ?
C27A C28A 1.51(3) . ?
C27A C40A 2.02(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C40A 1.70(3) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C27B C28B 1.60(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C24B 1.34(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C41B C42B 1.496(14) . ?
C41B H41A 0.9900 . ?
C41B H41B 0.9900 . ?
C42B C25B 1.707(16) . ?
C42B H42G 0.9900 . ?
C42B H42H 0.9900 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C23A C24A 1.503(15) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.677(17) . ?
C24A H24I 0.9900 . ?
C24A H24J 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C31B C32B 1.53(2) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C31A C32A 1.69(2) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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
C6 S1 C12 91.5(2) . . ?
C6 S1 C13 100.7(2) . . ?
C12 S1 C13 104.5(2) . . ?
C2 C1 C6 117.0(4) . . ?
C2 C1 H1A 121.5 . . ?
C6 C1 H1A 121.5 . . ?
C1 C2 C3 121.4(5) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C7 112.5(4) . . ?
C4 C5 C7 129.0(4) . . ?
C5 C6 C1 123.3(4) . . ?
C5 C6 S1 112.0(3) . . ?
C1 C6 S1 124.6(3) . . ?
C8 C7 C12 118.3(4) . . ?
C8 C7 C5 128.7(4) . . ?
C12 C7 C5 112.9(4) . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C11 C12 C7 123.1(4) . . ?
C11 C12 S1 125.5(4) . . ?
C7 C12 S1 111.1(3) . . ?
C14 C13 C18 122.8(5) . . ?
C14 C13 S1 119.3(4) . . ?
C18 C13 S1 117.8(4) . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C16 C15 C14 118.3(6) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
F1 C16 C17 119.8(6) . . ?
F1 C16 C15 117.2(6) . . ?
C17 C16 C15 123.0(6) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C13 C18 C17 118.1(5) . . ?
C13 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C19 N2 C21 120.1(5) . . ?
C19 N2 C20 121.9(6) . . ?
C21 N2 C20 117.9(5) . . ?
O14 C19 N2 126.6(6) . . ?
O14 C19 H19A 116.7 . . ?
N2 C19 H19A 116.7 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 N1 C22 111.4(5) . . ?
C29 N1 C33 110.8(4) . . ?
C22 N1 C33 106.2(4) . . ?
C29 N1 C26 108.4(4) . . ?
C22 N1 C26 109.7(4) . . ?
C33 N1 C26 110.3(4) . . ?
C41B C22 N1 123.0(6) . . ?
N1 C22 C23A 108.4(5) . . ?
C41B C22 H22A 106.6 . . ?
N1 C22 H22A 106.6 . . ?
C41B C22 H22B 106.6 . . ?
N1 C22 H22B 106.6 . . ?
H22A C22 H22B 106.5 . . ?
C27B C26 N1 115.1(6) . . ?
C27A C26 N1 114.1(7) . . ?
C27A C26 H26A 108.7 . . ?
N1 C26 H26A 108.7 . . ?
C27A C26 H26B 108.7 . . ?
N1 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N1 C29 C30 115.0(5) . . ?
N1 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
N1 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31B C30 C29 110.2(7) . . ?
C29 C30 C31A 109.2(8) . . ?
C31B C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31B C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C34 C33 N1 113.2(4) . . ?
C34 C33 H33A 108.9 . . ?
N1 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N1 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 111.4(4) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 115.0(5) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Mo1 O3 104.05(15) . . ?
O1 Mo1 O2 103.73(14) . . ?
O3 Mo1 O2 97.92(13) . . ?
O1 Mo1 O4 101.70(14) . . ?
O3 Mo1 O4 97.91(14) . . ?
O2 Mo1 O4 145.63(11) . . ?
O1 Mo1 O9 89.98(13) . 3_656 ?
O3 Mo1 O9 165.97(12) . 3_656 ?
O2 Mo1 O9 78.47(11) . 3_656 ?
O4 Mo1 O9 78.82(11) . 3_656 ?
O1 Mo1 O11 159.95(13) . . ?
O3 Mo1 O11 95.97(12) . . ?
O2 Mo1 O11 74.11(10) . . ?
O4 Mo1 O11 74.06(10) . . ?
O9 Mo1 O11 70.01(9) 3_656 . ?
O12 Mo2 O13 105.19(15) . . ?
O12 Mo2 O2 101.93(13) . . ?
O13 Mo2 O2 100.59(13) . . ?
O12 Mo2 O10 98.04(13) . . ?
O13 Mo2 O10 100.86(13) . . ?
O2 Mo2 O10 145.56(12) . . ?
O12 Mo2 O11 95.38(12) . . ?
O13 Mo2 O11 159.28(12) . . ?
O2 Mo2 O11 77.11(11) . . ?
O10 Mo2 O11 73.30(10) . . ?
O12 Mo2 O10 165.20(12) . 3_656 ?
O13 Mo2 O10 87.67(12) . 3_656 ?
O2 Mo2 O10 82.41(11) . 3_656 ?
O10 Mo2 O10 71.89(12) . 3_656 ?
O11 Mo2 O10 71.61(9) . 3_656 ?
O12 Mo2 Mo3 86.58(10) . . ?
O13 Mo2 Mo3 136.12(10) . . ?
O2 Mo2 Mo3 118.43(9) . . ?
O10 Mo2 Mo3 35.26(8) . . ?
O11 Mo2 Mo3 41.32(6) . . ?
O10 Mo2 Mo3 78.98(7) 3_656 . ?
O8 Mo3 O9 104.59(14) . . ?
O8 Mo3 O10 101.93(13) . . ?
O9 Mo3 O10 96.07(12) . . ?
O8 Mo3 O7 101.59(13) . . ?
O9 Mo3 O7 95.04(12) . . ?
O10 Mo3 O7 150.46(11) . . ?
O8 Mo3 O11 99.53(12) . . ?
O9 Mo3 O11 155.87(12) . . ?
O10 Mo3 O11 79.33(11) . . ?
O7 Mo3 O11 79.38(11) . . ?
O8 Mo3 O11 175.58(12) . 3_656 ?
O9 Mo3 O11 79.79(11) . 3_656 ?
O10 Mo3 O11 78.00(10) . 3_656 ?
O7 Mo3 O11 77.18(10) . 3_656 ?
O11 Mo3 O11 76.08(10) . 3_656 ?
O8 Mo3 Mo2 91.01(10) . . ?
O9 Mo3 Mo2 132.11(10) . . ?
O10 Mo3 Mo2 36.04(8) . . ?
O7 Mo3 Mo2 126.23(8) . . ?
O11 Mo3 Mo2 46.90(8) . . ?
O11 Mo3 Mo2 86.39(7) 3_656 . ?
O6 Mo4 O5 104.54(15) . . ?
O6 Mo4 O4 100.23(14) . . ?
O5 Mo4 O4 101.93(13) . . ?
O6 Mo4 O7 103.03(13) . . ?
O5 Mo4 O7 95.31(12) . . ?
O4 Mo4 O7 146.42(12) . . ?
O6 Mo4 O7 88.17(13) . 3_656 ?
O5 Mo4 O7 164.02(12) . 3_656 ?
O4 Mo4 O7 84.93(11) . 3_656 ?
O7 Mo4 O7 72.04(12) . 3_656 ?
O6 Mo4 O11 160.08(13) . . ?
O5 Mo4 O11 95.31(12) . . ?
O4 Mo4 O11 76.89(11) . . ?
O7 Mo4 O11 72.97(10) . . ?
O7 Mo4 O11 71.98(9) 3_656 . ?
Mo2 O2 Mo1 117.60(14) . . ?
Mo4 O4 Mo1 118.90(15) . . ?
Mo3 O7 Mo4 108.99(13) . . ?
Mo3 O7 Mo4 112.12(12) . 3_656 ?
Mo4 O7 Mo4 102.83(11) . 3_656 ?
Mo3 O9 Mo1 118.92(14) . 3_656 ?
Mo3 O10 Mo2 108.69(13) . . ?
Mo3 O10 Mo2 110.46(12) . 3_656 ?
Mo2 O10 Mo2 103.56(11) . 3_656 ?
Mo3 O11 Mo2 91.79(10) . . ?
Mo3 O11 Mo4 92.02(10) . . ?
Mo2 O11 Mo4 164.31(12) . . ?
Mo3 O11 Mo3 103.91(10) . 3_656 ?
Mo2 O11 Mo3 97.54(10) . 3_656 ?
Mo4 O11 Mo3 96.30(10) . 3_656 ?
Mo3 O11 Mo1 164.80(13) . . ?
Mo2 O11 Mo1 85.85(9) . . ?
Mo4 O11 Mo1 86.50(9) . . ?
Mo3 O11 Mo1 91.28(9) 3_656 . ?
C28A C27A C26 107.3(12) . . ?
C28A C27A C40A 55.2(11) . . ?
C26 C27A C40A 128.3(11) . . ?
C28A C27A H27A 110.3 . . ?
C26 C27A H27A 110.3 . . ?
C40A C27A H27A 121.4 . . ?
C28A C27A H27B 110.3 . . ?
C26 C27A H27B 110.3 . . ?
C40A C27A H27B 55.3 . . ?
H27A C27A H27B 108.5 . . ?
C27A C28A C40A 77.9(12) . . ?
C27A C28A H28A 115.6 . . ?
C40A C28A H28A 115.6 . . ?
C27A C28A H28B 115.6 . . ?
C40A C28A H28B 115.6 . . ?
H28A C28A H28B 112.6 . . ?
C28A C40A C27A 46.9(9) . . ?
C28A C40A H40A 109.5 . . ?
C27A C40A H40A 156.4 . . ?
C28A C40A H40B 109.5 . . ?
C27A C40A H40B 83.3 . . ?
H40A C40A H40B 109.5 . . ?
C28A C40A H40C 109.5 . . ?
C27A C40A H40C 83.3 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C26 C27B C28B 111.0(10) . . ?
C26 C27B H27C 109.4 . . ?
C28B C27B H27C 109.4 . . ?
C26 C27B H27D 109.4 . . ?
C28B C27B H27D 109.4 . . ?
H27C C27B H27D 108.0 . . ?
C24B C28B C27B 119.6(15) . . ?
C24B C28B H28C 107.4 . . ?
C27B C28B H28C 107.4 . . ?
C24B C28B H28D 107.4 . . ?
C27B C28B H28D 107.4 . . ?
H28C C28B H28D 107.0 . . ?
C28B C24B H24D 109.5 . . ?
C28B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C28B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C41B C42B 111.9(8) . . ?
C22 C41B H41A 109.2 . . ?
C42B C41B H41A 109.2 . . ?
C22 C41B H41B 109.2 . . ?
C42B C41B H41B 109.2 . . ?
H41A C41B H41B 107.9 . . ?
C41B C42B C25B 104.5(9) . . ?
C41B C42B H42G 110.9 . . ?
C25B C42B H42G 110.9 . . ?
C41B C42B H42H 110.9 . . ?
C25B C42B H42H 110.9 . . ?
H42G C42B H42H 108.9 . . ?
C42B C25B H25A 109.5 . . ?
C42B C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C42B C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C24A C23A C22 106.3(8) . . ?
C24A C23A H23C 110.5 . . ?
C22 C23A H23C 110.5 . . ?
C24A C23A H23D 110.5 . . ?
C22 C23A H23D 110.5 . . ?
H23C C23A H23D 108.7 . . ?
C23A C24A C25A 96.9(9) . . ?
C23A C24A H24I 112.4 . . ?
C25A C24A H24I 112.4 . . ?
C23A C24A H24J 112.4 . . ?
C25A C24A H24J 112.4 . . ?
H24I C24A H24J 109.9 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C30 C31B C32B 112.5(11) . . ?
C30 C31B H31A 109.1 . . ?
C32B C31B H31A 109.1 . . ?
C30 C31B H31B 109.1 . . ?
C32B C31B H31B 109.1 . . ?
H31A C31B H31B 107.8 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
H32A C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C30 C31A C32A 97.6(10) . . ?
C30 C31A H31C 112.2 . . ?
C32A C31A H31C 112.2 . . ?
C30 C31A H31D 112.2 . . ?
C32A C31A H31D 112.2 . . ?
H31C C31A H31D 109.8 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.136


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_642d
_database_code_depnum_ccdc_archive 'CCDC 2381724'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H124 Mo8 N4 O28 S2'
_chemical_formula_weight         2421.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.0874(2)
_cell_length_b                   22.1111(3)
_cell_length_c                   15.9464(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.3610(10)
_cell_angle_gamma                90
_cell_volume                     4740.83(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.3850
_cell_measurement_theta_max      30.4251

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7461
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            55259
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14149
_reflns_number_gt                9649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14149
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo 0.74086(2) 0.52466(2) 0.52349(2) 0.01383(6) Uani 1 1 d . . . . .
Mo2 Mo 0.63924(2) 0.39202(2) 0.44421(2) 0.01518(6) Uani 1 1 d . . . . .
Mo3 Mo 0.39771(2) 0.36627(2) 0.42385(2) 0.01435(6) Uani 1 1 d . . . . .
Mo4 Mo 0.46773(2) 0.52985(2) 0.38819(2) 0.01209(6) Uani 1 1 d . . . . .
O1 O 0.83268(14) 0.53891(9) 0.61825(14) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.79815(14) 0.52773(9) 0.44398(13) 0.0199(5) Uani 1 1 d . . . . .
O3 O 0.72569(13) 0.43927(9) 0.53572(13) 0.0153(4) Uani 1 1 d . . . . .
O4 O 0.66668(15) 0.32124(9) 0.48604(14) 0.0233(5) Uani 1 1 d . . . . .
O5 O 0.69433(15) 0.39570(10) 0.36295(14) 0.0238(5) Uani 1 1 d . . . . .
O6 O 0.58844(13) 0.49566(9) 0.41830(13) 0.0160(4) Uani 1 1 d . . . . .
O7 O 0.30575(14) 0.35175(9) 0.32898(13) 0.0204(5) Uani 1 1 d . . . . .
O8 O 0.42866(15) 0.29689(9) 0.47057(14) 0.0204(5) Uani 1 1 d . . . . .
O9 O 0.50373(14) 0.38214(9) 0.37523(12) 0.0146(4) Uani 1 1 d . . . . .
O10 O 0.32669(14) 0.39857(9) 0.49785(13) 0.0160(4) Uani 1 1 d . . . . .
O11 O 0.37742(13) 0.47468(9) 0.39453(13) 0.0155(4) Uani 1 1 d . . . . .
O12 O 0.44050(14) 0.55788(9) 0.28333(13) 0.0185(5) Uani 1 1 d . . . . .
O13 O 0.46739(14) 0.59064(9) 0.46187(13) 0.0161(4) Uani 1 1 d . . . . .
S1 S -0.04918(6) 0.65216(4) 0.05486(5) 0.02030(17) Uani 1 1 d . . . . .
C1 C -0.0411(2) 0.62252(14) -0.0464(2) 0.0193(7) Uani 1 1 d . . . . .
C2 C -0.1007(2) 0.63989(15) -0.1279(2) 0.0256(7) Uani 1 1 d . . . . .
H2A H -0.149659 0.670533 -0.134299 0.031 Uiso 1 1 calc R U . . .
C3 C -0.0867(2) 0.61096(16) -0.2004(2) 0.0285(8) Uani 1 1 d . . . . .
H3A H -0.126339 0.621584 -0.257926 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0147(2) 0.56656(15) -0.1888(2) 0.0271(8) Uani 1 1 d . . . . .
H4A H -0.005787 0.547166 -0.239050 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0448(2) 0.54941(15) -0.1062(2) 0.0228(7) Uani 1 1 d . . . . .
H5A H 0.093550 0.518645 -0.099808 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0318(2) 0.57823(13) -0.0326(2) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.0853(2) 0.56901(14) 0.0605(2) 0.0185(7) Uani 1 1 d . . . . .
C8 C 0.1632(2) 0.52959(14) 0.0993(2) 0.0237(7) Uani 1 1 d . . . . .
H8A H 0.188392 0.503202 0.063968 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2034(2) 0.52929(15) 0.1896(2) 0.0293(8) Uani 1 1 d . . . . .
H9A H 0.256011 0.502094 0.216164 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1683(3) 0.56811(16) 0.2425(2) 0.0319(8) Uani 1 1 d . . . . .
H10A H 0.197842 0.567257 0.304416 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0917(2) 0.60760(15) 0.2066(2) 0.0263(8) Uani 1 1 d . . . . .
H11A H 0.066738 0.633812 0.242254 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0525(2) 0.60744(14) 0.1161(2) 0.0211(7) Uani 1 1 d . . . . .
C13 C 0.1515(2) 0.71042(15) 0.0261(3) 0.0316(9) Uani 1 1 d . . . . .
H13A H 0.177146 0.683731 0.076901 0.047 Uiso 1 1 calc R U . . .
H13B H 0.205876 0.735181 0.018178 0.047 Uiso 1 1 calc R U . . .
H13C H 0.122972 0.685972 -0.026685 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0726(2) 0.75084(14) 0.0413(2) 0.0202(7) Uani 1 1 d . . . . .
C15 C -0.0142(2) 0.72950(14) 0.0577(2) 0.0188(7) Uani 1 1 d . . . . .
C16 C -0.1790(2) 0.74839(16) 0.0934(2) 0.0315(8) Uani 1 1 d . . . . .
H16A H -0.181426 0.704098 0.093377 0.047 Uiso 1 1 calc R U . . .
H16B H -0.179979 0.763615 0.150850 0.047 Uiso 1 1 calc R U . . .
H16C H -0.236766 0.764121 0.047686 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0846(2) 0.76899(15) 0.0753(2) 0.0210(7) Uani 1 1 d . . . . .
C18 C -0.0671(2) 0.83048(15) 0.0726(2) 0.0238(7) Uani 1 1 d . . . . .
H18A H -0.114010 0.858018 0.083068 0.029 Uiso 1 1 calc R U . . .
C19 C 0.0331(3) 0.92048(15) 0.0492(3) 0.0348(9) Uani 1 1 d . . . . .
H19A H 0.096098 0.927525 0.036402 0.052 Uiso 1 1 calc R U . . .
H19B H -0.021638 0.937888 0.002205 0.052 Uiso 1 1 calc R U . . .
H19C H 0.035613 0.939616 0.105249 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0167(2) 0.85316(15) 0.0550(2) 0.0243(7) Uani 1 1 d . . . . .
C21 C 0.0848(2) 0.81237(15) 0.0395(2) 0.0255(7) Uani 1 1 d . . . . .
H21A H 0.142230 0.827750 0.027191 0.031 Uiso 1 1 calc R U . . .
O14 O 0.7841(2) 0.56030(13) 0.08454(18) 0.0480(7) Uani 1 1 d . . . . .
N1 N 0.7187(2) 0.52489(15) 0.1889(2) 0.0413(8) Uani 1 1 d . . . . .
C22 C 0.6311(3) 0.5146(2) 0.2178(3) 0.0666(15) Uani 1 1 d . . . . .
H22A H 0.650698 0.493844 0.274629 0.100 Uiso 1 1 calc R U . . .
H22B H 0.600397 0.553554 0.223712 0.100 Uiso 1 1 calc R U . . .
H22C H 0.583237 0.489641 0.174372 0.100 Uiso 1 1 calc R U . . .
C23 C 0.8112(3) 0.4996(2) 0.2448(3) 0.0621(15) Uani 1 1 d . . . . .
H23A H 0.799329 0.480553 0.296245 0.093 Uiso 1 1 calc . U . . .
H23B H 0.860472 0.531922 0.263984 0.093 Uiso 1 1 calc . U . . .
H23C H 0.836041 0.469255 0.211753 0.093 Uiso 1 1 calc . U . . .
C24 C 0.7150(3) 0.55200(17) 0.1146(2) 0.0371(9) Uani 1 1 d . . . . .
H24A H 0.651826 0.566697 0.080730 0.044 Uiso 1 1 calc R U . . .
N2 N 0.4919(2) 0.23177(12) 0.23081(17) 0.0246(6) Uani 1 1 d . . . . .
C25 C 0.5263(2) 0.22430(14) 0.3301(2) 0.0239(7) Uani 1 1 d . . . . .
H25A H 0.575075 0.256626 0.355403 0.029 Uiso 1 1 calc R U . . .
H25B H 0.468363 0.230650 0.352112 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5730(2) 0.16428(15) 0.3643(2) 0.0250(7) Uani 1 1 d . . . . .
H26A H 0.637705 0.160243 0.352303 0.030 Uiso 1 1 calc R U . . .
H26B H 0.529250 0.130968 0.333812 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5886(2) 0.15991(16) 0.4630(2) 0.0284(8) Uani 1 1 d . . . . .
H27A H 0.627961 0.195176 0.492333 0.034 Uiso 1 1 calc R U . . .
H27B H 0.523080 0.161685 0.473991 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6415(3) 0.10237(17) 0.5031(2) 0.0393(9) Uani 1 1 d . . . . .
H28A H 0.649529 0.101921 0.566280 0.059 Uiso 1 1 calc R U . . .
H28B H 0.602166 0.067244 0.475279 0.059 Uiso 1 1 calc R U . . .
H28C H 0.707089 0.100748 0.493628 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5760(2) 0.21872(15) 0.1914(2) 0.0260(8) Uani 1 1 d . . . . .
H29A H 0.600387 0.177101 0.207897 0.031 Uiso 1 1 calc R U . . .
H29B H 0.548735 0.220072 0.126589 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6637(3) 0.26186(17) 0.2196(2) 0.0362(9) Uani 1 1 d . . . . .
H30A H 0.643029 0.302310 0.194040 0.043 Uiso 1 1 calc R U . . .
H30B H 0.685047 0.265879 0.284385 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7496(3) 0.23973(18) 0.1903(3) 0.0436(10) Uani 1 1 d . . . . .
H31A H 0.726137 0.232719 0.126105 0.052 Uiso 1 1 calc R U . . .
H31B H 0.772317 0.200428 0.219049 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8370(3) 0.2827(2) 0.2108(3) 0.0603(13) Uani 1 1 d . . . . .
H32A H 0.889875 0.265339 0.189966 0.090 Uiso 1 1 calc R U . . .
H32B H 0.815797 0.321435 0.181403 0.090 Uiso 1 1 calc R U . . .
H32C H 0.862039 0.289101 0.274471 0.090 Uiso 1 1 calc R U . . .
C33 C 0.4082(2) 0.18755(15) 0.1883(2) 0.0262(7) Uani 1 1 d . . . . .
H33A H 0.434224 0.145823 0.200115 0.031 Uiso 1 1 calc R U . . .
H33B H 0.387764 0.193714 0.123893 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3162(2) 0.19353(16) 0.2201(2) 0.0305(8) Uani 1 1 d . . . . .
H34A H 0.330377 0.175931 0.279702 0.037 Uiso 1 1 calc R U . . .
H34B H 0.299786 0.236817 0.223499 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1345(3) 0.1638(2) 0.1861(3) 0.0572(13) Uani 1 1 d . . . . .
H35A H 0.080670 0.142164 0.143359 0.086 Uiso 1 1 calc R U . . .
H35B H 0.147127 0.144986 0.244042 0.086 Uiso 1 1 calc R U . . .
H35C H 0.115124 0.206156 0.189245 0.086 Uiso 1 1 calc R U . . .
C36 C 0.2287(3) 0.1610(2) 0.1576(3) 0.0493(12) Uani 1 1 d . . . . .
H36A H 0.246731 0.118136 0.153234 0.059 Uiso 1 1 calc R U . . .
H36B H 0.214749 0.179267 0.098472 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4568(3) 0.29679(15) 0.2130(2) 0.0296(8) Uani 1 1 d . . . . .
H37A H 0.515076 0.323762 0.235006 0.036 Uiso 1 1 calc R U . . .
H37B H 0.410344 0.305648 0.247275 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4054(3) 0.31238(16) 0.1171(2) 0.0416(10) Uani 1 1 d . . . . .
H38A H 0.333541 0.303289 0.102534 0.050 Uiso 1 1 calc R U . A 1
H38B H 0.433541 0.287401 0.078743 0.050 Uiso 1 1 calc R U . A 1
C39 C 0.4201(8) 0.3803(4) 0.1004(5) 0.044(2) Uani 0.5 1 d . . P B 1
H39A H 0.492139 0.389274 0.115987 0.053 Uiso 0.5 1 calc R U P B 1
H39B H 0.390205 0.389238 0.037166 0.053 Uiso 0.5 1 calc R U P B 1
C41 C 0.3734(6) 0.4200(3) 0.1533(5) 0.0304(16) Uani 0.5 1 d . . P B 1
H41A H 0.383961 0.462500 0.141205 0.046 Uiso 0.5 1 calc R U P B 1
H41B H 0.301839 0.411675 0.137179 0.046 Uiso 0.5 1 calc R U P B 1
H41C H 0.403700 0.411712 0.215944 0.046 Uiso 0.5 1 calc R U P B 1
C40 C 0.3531(6) 0.3767(4) 0.1133(5) 0.0337(18) Uani 0.5 1 d . . P B 2
H40A H 0.308394 0.384404 0.053340 0.040 Uiso 0.5 1 calc R U P B 2
H40B H 0.313018 0.377705 0.154771 0.040 Uiso 0.5 1 calc R U P B 2
C42 C 0.4341(7) 0.4248(4) 0.1382(5) 0.040(2) Uani 0.5 1 d . . P B 2
H42A H 0.403572 0.464778 0.136251 0.060 Uiso 0.5 1 calc R U P B 2
H42B H 0.477791 0.416915 0.197661 0.060 Uiso 0.5 1 calc R U P B 2
H42C H 0.473184 0.423591 0.096593 0.060 Uiso 0.5 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
Mo1 O2 1.6952(19) . ?
Mo1 O1 1.700(2) . ?
Mo1 O3 1.917(2) . ?
Mo1 O10 1.9260(19) 3_666 ?
Mo1 O6 2.3845(19) . ?
Mo1 O11 2.4053(17) 3_666 ?
Mo2 O5 1.699(2) . ?
Mo2 O4 1.700(2) . ?
Mo2 O3 1.909(2) . ?
Mo2 O9 1.9102(19) . ?
Mo2 O6 2.400(2) . ?
Mo2 O13 2.4472(18) 3_666 ?
Mo3 O7 1.703(2) . ?
Mo3 O8 1.704(2) . ?
Mo3 O10 1.8994(18) . ?
Mo3 O9 1.9094(18) . ?
Mo3 O13 2.403(2) 3_666 ?
Mo3 O11 2.4427(19) . ?
Mo4 O12 1.7159(19) . ?
Mo4 O13 1.7863(19) . ?
Mo4 O11 1.7871(18) . ?
Mo4 O6 1.7905(18) . ?
S1 C12 1.774(3) . ?
S1 C15 1.777(3) . ?
S1 C1 1.777(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.386(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.464(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.382(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.394(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11A 0.9500 . ?
C13 C14 1.502(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C21 1.373(4) . ?
C14 C15 1.405(4) . ?
C15 C17 1.412(4) . ?
C16 C17 1.513(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(4) . ?
C18 C20 1.386(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.514(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.391(4) . ?
C21 H21A 0.9500 . ?
O14 C24 1.221(4) . ?
N1 C24 1.315(4) . ?
N1 C23 1.453(5) . ?
N1 C22 1.457(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9500 . ?
N2 C37 1.519(4) . ?
N2 C25 1.520(4) . ?
N2 C29 1.525(4) . ?
N2 C33 1.526(4) . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.519(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.503(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.516(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.549(9) . ?
C38 C40 1.595(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.499(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 C42 1.523(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O2 Mo1 O1 104.57(10) . . ?
O2 Mo1 O3 102.00(9) . . ?
O1 Mo1 O3 99.81(9) . . ?
O2 Mo1 O10 98.80(9) . 3_666 ?
O1 Mo1 O10 101.45(9) . 3_666 ?
O3 Mo1 O10 145.29(8) . 3_666 ?
O2 Mo1 O6 90.83(8) . . ?
O1 Mo1 O6 164.12(8) . . ?
O3 Mo1 O6 72.68(7) . . ?
O10 Mo1 O6 79.57(8) 3_666 . ?
O2 Mo1 O11 165.42(9) . 3_666 ?
O1 Mo1 O11 89.00(8) . 3_666 ?
O3 Mo1 O11 80.46(7) . 3_666 ?
O10 Mo1 O11 72.83(7) 3_666 3_666 ?
O6 Mo1 O11 76.09(6) . 3_666 ?
O5 Mo2 O4 103.95(10) . . ?
O5 Mo2 O3 102.97(9) . . ?
O4 Mo2 O3 100.68(9) . . ?
O5 Mo2 O9 99.89(9) . . ?
O4 Mo2 O9 101.06(9) . . ?
O3 Mo2 O9 143.40(8) . . ?
O5 Mo2 O6 90.21(8) . . ?
O4 Mo2 O6 165.47(8) . . ?
O3 Mo2 O6 72.45(7) . . ?
O9 Mo2 O6 79.32(7) . . ?
O5 Mo2 O13 164.25(9) . 3_666 ?
O4 Mo2 O13 90.77(8) . 3_666 ?
O3 Mo2 O13 79.31(7) . 3_666 ?
O9 Mo2 O13 71.33(7) . 3_666 ?
O6 Mo2 O13 75.51(6) . 3_666 ?
O7 Mo3 O8 104.25(10) . . ?
O7 Mo3 O10 102.75(9) . . ?
O8 Mo3 O10 100.39(9) . . ?
O7 Mo3 O9 98.85(9) . . ?
O8 Mo3 O9 102.35(9) . . ?
O10 Mo3 O9 143.51(8) . . ?
O7 Mo3 O13 165.54(8) . 3_666 ?
O8 Mo3 O13 89.09(9) . 3_666 ?
O10 Mo3 O13 79.85(7) . 3_666 ?
O9 Mo3 O13 72.40(7) . 3_666 ?
O7 Mo3 O11 90.03(8) . . ?
O8 Mo3 O11 165.25(9) . . ?
O10 Mo3 O11 72.34(7) . . ?
O9 Mo3 O11 78.64(7) . . ?
O13 Mo3 O11 77.11(7) 3_666 . ?
O12 Mo4 O13 108.99(9) . . ?
O12 Mo4 O11 110.23(9) . . ?
O13 Mo4 O11 109.55(9) . . ?
O12 Mo4 O6 109.40(9) . . ?
O13 Mo4 O6 109.27(9) . . ?
O11 Mo4 O6 109.38(9) . . ?
Mo2 O3 Mo1 121.76(10) . . ?
Mo4 O6 Mo1 131.22(10) . . ?
Mo4 O6 Mo2 131.29(10) . . ?
Mo1 O6 Mo2 88.62(7) . . ?
Mo3 O9 Mo2 123.76(10) . . ?
Mo3 O10 Mo1 123.07(10) . 3_666 ?
Mo4 O11 Mo1 130.32(10) . 3_666 ?
Mo4 O11 Mo3 129.49(9) . . ?
Mo1 O11 Mo3 87.85(6) 3_666 . ?
Mo4 O13 Mo3 129.83(9) . 3_666 ?
Mo4 O13 Mo2 130.03(9) . 3_666 ?
Mo3 O13 Mo2 87.98(6) 3_666 3_666 ?
C12 S1 C15 110.49(15) . . ?
C12 S1 C1 91.98(15) . . ?
C15 S1 C1 106.57(14) . . ?
C2 C1 C6 124.1(3) . . ?
C2 C1 S1 124.7(2) . . ?
C6 C1 S1 111.2(2) . . ?
C1 C2 C3 117.4(3) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 122.2(3) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 C5 117.8(3) . . ?
C1 C6 C7 113.1(3) . . ?
C5 C6 C7 129.2(3) . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C6 129.5(3) . . ?
C12 C7 C6 112.9(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 117.0(3) . . ?
C10 C11 H11A 121.5 . . ?
C12 C11 H11A 121.5 . . ?
C11 C12 C7 123.9(3) . . ?
C11 C12 S1 125.3(2) . . ?
C7 C12 S1 110.7(2) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C14 C15 117.3(3) . . ?
C21 C14 C13 118.9(3) . . ?
C15 C14 C13 123.8(3) . . ?
C14 C15 C17 122.1(3) . . ?
C14 C15 S1 124.7(2) . . ?
C17 C15 S1 113.2(2) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 117.3(3) . . ?
C18 C17 C16 118.5(3) . . ?
C15 C17 C16 124.2(3) . . ?
C17 C18 C20 122.2(3) . . ?
C17 C18 H18A 118.9 . . ?
C20 C18 H18A 118.9 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C21 118.4(3) . . ?
C18 C20 C19 121.5(3) . . ?
C21 C20 C19 120.0(3) . . ?
C14 C21 C20 122.7(3) . . ?
C14 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C24 N1 C23 121.0(3) . . ?
C24 N1 C22 123.1(3) . . ?
C23 N1 C22 115.8(3) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O14 C24 N1 126.9(4) . . ?
O14 C24 H24A 116.5 . . ?
N1 C24 H24A 116.5 . . ?
C37 N2 C25 106.4(2) . . ?
C37 N2 C29 110.5(2) . . ?
C25 N2 C29 111.3(2) . . ?
C37 N2 C33 111.0(3) . . ?
C25 N2 C33 110.9(2) . . ?
C29 N2 C33 106.7(2) . . ?
C26 C25 N2 116.2(2) . . ?
C26 C25 H25A 108.2 . . ?
N2 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
N2 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 110.0(3) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 112.9(3) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 115.0(3) . . ?
C30 C29 H29A 108.5 . . ?
N2 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
N2 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 111.3(3) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 114.1(3) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 114.5(2) . . ?
N2 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
N2 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C36 C34 C33 110.1(3) . . ?
C36 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C36 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C35 113.2(3) . . ?
C34 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C34 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
N2 C37 C38 115.6(3) . . ?
N2 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
N2 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 110.1(4) . . ?
C37 C38 C40 108.4(4) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C41 C39 C38 111.6(7) . . ?
C41 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C41 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C40 C38 108.1(6) . . ?
C42 C40 H40A 110.1 . . ?
C38 C40 H40A 110.1 . . ?
C42 C40 H40B 110.1 . . ?
C38 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.139


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_521-3
_database_code_depnum_ccdc_archive 'CCDC 2381725'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H104 Mo8 N4 O30.60 S4'
_chemical_formula_weight         2699.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3451(5)
_cell_length_b                   14.3426(4)
_cell_length_c                   20.4131(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.0410(10)
_cell_angle_gamma                90
_cell_volume                     5077.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.3062
_cell_measurement_theta_max      28.2593

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             2706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.118
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_T_max  0.7454
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            55494
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12600
_reflns_number_gt                8357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+0.0242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12600
_refine_ls_number_parameters     638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo 0.57836(2) 0.43776(3) 0.86180(2) 0.02291(10) Uani 1 1 d . . . . .
Mo2 Mo 0.48686(2) 0.31455(3) 0.94544(2) 0.02302(10) Uani 1 1 d . . . . .
Mo3 Mo 0.39829(2) 0.49816(2) 0.96792(2) 0.01894(9) Uani 1 1 d . . . . .
Mo4 Mo 0.48549(2) 0.62332(3) 0.88550(2) 0.02089(9) Uani 1 1 d . . . . .
O1 O 0.65967(16) 0.4227(2) 0.84065(17) 0.0326(8) Uani 1 1 d . . . . .
O2 O 0.50473(16) 0.4172(2) 0.78676(16) 0.0284(7) Uani 1 1 d . . . . .
O3 O 0.56978(15) 0.57103(19) 0.86343(15) 0.0230(7) Uani 1 1 d . . . . .
O4 O 0.57056(16) 0.32571(19) 0.91001(16) 0.0262(7) Uani 1 1 d . . . . .
O5 O 0.50402(17) 0.2062(2) 0.98178(17) 0.0321(8) Uani 1 1 d . . . . .
O6 O 0.41080(16) 0.2995(2) 0.87162(16) 0.0301(7) Uani 1 1 d . . . . .
O7 O 0.49448(14) 0.47435(18) 0.93307(14) 0.0184(6) Uani 1 1 d . . . . .
O8 O 0.41033(15) 0.5983(2) 0.81273(15) 0.0277(7) Uani 1 1 d . . . . .
O9 O 0.50233(16) 0.7391(2) 0.87899(17) 0.0303(8) Uani 1 1 d . . . . .
O10 O 0.32677(15) 0.4768(2) 0.89283(15) 0.0255(7) Uani 1 1 d . . . . .
O11 O 0.42634(14) 0.62554(19) 0.95211(15) 0.0216(6) Uani 1 1 d . . . . .
O12 O 0.34952(14) 0.52802(19) 1.02621(15) 0.0228(7) Uani 1 1 d . . . . .
O13 O 0.42647(14) 0.37235(18) 1.00121(15) 0.0212(6) Uani 1 1 d . . . . .
S2 S 0.46876(6) 0.28703(8) 0.60496(7) 0.0337(3) Uani 1 1 d . . . . .
C1 C 0.5600(2) 0.2345(3) 0.6483(3) 0.0330(12) Uani 1 1 d . . . . .
C2 C 0.6057(3) 0.4031(3) 0.6727(3) 0.0353(12) Uani 1 1 d . . . . .
H2A H 0.564485 0.419511 0.691319 0.053 Uiso 1 1 calc R U . . .
H2B H 0.590860 0.421914 0.623943 0.053 Uiso 1 1 calc R U . . .
H2C H 0.653298 0.435355 0.699201 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6188(2) 0.2997(3) 0.6782(2) 0.0284(11) Uani 1 1 d . . . . .
C4 C 0.6917(3) 0.2650(4) 0.7125(3) 0.0408(13) Uani 1 1 d . . . . .
H4A H 0.732355 0.307392 0.733715 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7071(3) 0.1718(5) 0.7167(3) 0.0491(15) Uani 1 1 d . . . . .
C7 C 0.6482(3) 0.1093(4) 0.6884(3) 0.0507(16) Uani 1 1 d . . . . .
H7A H 0.659106 0.044451 0.693586 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5124(3) 0.0662(3) 0.6195(4) 0.064(2) Uani 1 1 d . . . . .
H8A H 0.535125 0.003794 0.629255 0.096 Uiso 1 1 calc R U . . .
H8B H 0.470024 0.071772 0.638562 0.096 Uiso 1 1 calc R U . . .
H8C H 0.492584 0.076053 0.569217 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5727(3) 0.1380(4) 0.6521(3) 0.0442(14) Uani 1 1 d . . . . .
C10 C 0.4244(2) 0.2342(3) 0.5226(3) 0.0318(11) Uani 1 1 d . . . . .
C11 C 0.4487(3) 0.2405(3) 0.4661(3) 0.0399(13) Uani 1 1 d . . . . .
H11A H 0.494492 0.273343 0.468325 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4044(3) 0.1974(4) 0.4055(3) 0.0443(14) Uani 1 1 d . . . . .
H12A H 0.420387 0.199394 0.365657 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3364(3) 0.1511(4) 0.4023(3) 0.0424(13) Uani 1 1 d . . . . .
H13A H 0.306560 0.121486 0.360565 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3123(3) 0.1481(4) 0.4601(3) 0.0367(12) Uani 1 1 d . . . . .
H14A H 0.265371 0.117661 0.457370 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3561(2) 0.1890(3) 0.5213(3) 0.0317(11) Uani 1 1 d . . . . .
C16 C 0.3417(2) 0.1922(3) 0.5869(3) 0.0281(11) Uani 1 1 d . . . . .
C17 C 0.2805(2) 0.1548(3) 0.6045(3) 0.0287(11) Uani 1 1 d . . . . .
H17A H 0.240120 0.123175 0.570416 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2782(3) 0.1633(3) 0.6709(3) 0.0324(11) Uani 1 1 d . . . . .
H18A H 0.236906 0.136262 0.682687 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3358(3) 0.2110(3) 0.7207(3) 0.0312(11) Uani 1 1 d . . . . .
H19A H 0.333225 0.216365 0.766243 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3970(3) 0.2511(3) 0.7055(3) 0.0329(12) Uani 1 1 d . . . . .
H20A H 0.435916 0.285273 0.739268 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3989(2) 0.2390(3) 0.6393(3) 0.0299(11) Uani 1 1 d . . . . .
S1 S 0.34566(7) 0.49256(8) 0.63013(7) 0.0334(3) Uani 1 1 d . . . . .
C00V C 0.3408(2) 0.6173(3) 0.6300(2) 0.0246(10) Uani 1 1 d . . . . .
C22 C 0.2972(3) 0.4517(3) 0.5452(3) 0.0377(13) Uani 1 1 d . . . . .
C23 C 0.3196(4) 0.4659(4) 0.4881(4) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.362342 0.504821 0.490702 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2790(5) 0.4228(5) 0.4275(4) 0.092(3) Uani 1 1 d . . . . .
H24A H 0.293164 0.432278 0.387189 0.110 Uiso 1 1 calc R U . . .
C25 C 0.2172(4) 0.3655(4) 0.4245(3) 0.071(2) Uani 1 1 d . . . . .
H25A H 0.189673 0.335849 0.381950 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1947(3) 0.3504(4) 0.4821(3) 0.0454(14) Uani 1 1 d . . . . .
H26A H 0.152710 0.310235 0.479545 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2344(3) 0.3948(3) 0.5430(3) 0.0319(11) Uani 1 1 d . . . . .
C28 C 0.2752(2) 0.4429(3) 0.6617(2) 0.0264(10) Uani 1 1 d . . . . .
C29 C 0.2216(2) 0.3915(3) 0.6102(2) 0.0254(10) Uani 1 1 d . . . . .
C30 C 0.1633(3) 0.3447(3) 0.6278(3) 0.0317(11) Uani 1 1 d . . . . .
H30A H 0.124897 0.309991 0.594035 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1630(3) 0.3501(3) 0.6949(3) 0.0350(12) Uani 1 1 d . . . . .
H31A H 0.123351 0.319473 0.707129 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2194(3) 0.3993(3) 0.7454(3) 0.0356(12) Uani 1 1 d . . . . .
H32A H 0.218211 0.400698 0.791579 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2775(3) 0.4463(3) 0.7291(3) 0.0314(11) Uani 1 1 d . . . . .
H33A H 0.316824 0.479302 0.763242 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4881(3) 0.6065(3) 0.6797(3) 0.0459(15) Uani 1 1 d . . . . .
H34A H 0.485797 0.562226 0.715548 0.069 Uiso 1 1 calc R U . . .
H34B H 0.530716 0.650246 0.699302 0.069 Uiso 1 1 calc R U . . .
H34C H 0.496493 0.572480 0.641149 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4137(2) 0.6593(3) 0.6539(2) 0.0263(10) Uani 1 1 d . . . . .
C36 C 0.4153(2) 0.7562(3) 0.6508(2) 0.0291(11) Uani 1 1 d . . . . .
H36A H 0.463724 0.787141 0.666885 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3556(3) 0.9128(3) 0.6185(3) 0.0372(13) Uani 1 1 d . . . . .
H37A H 0.303856 0.939716 0.599642 0.056 Uiso 1 1 calc R U . . .
H37B H 0.381958 0.939655 0.664302 0.056 Uiso 1 1 calc R U . . .
H37C H 0.385081 0.926580 0.587406 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3493(2) 0.8089(3) 0.6251(2) 0.0265(10) Uani 1 1 d . . . . .
C39 C 0.2785(2) 0.7640(3) 0.6046(2) 0.0261(10) Uani 1 1 d . . . . .
H39A H 0.232894 0.800502 0.588844 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1928(2) 0.6238(3) 0.5831(3) 0.0363(13) Uani 1 1 d . . . . .
H40A H 0.190104 0.576372 0.547819 0.055 Uiso 1 1 calc R U . . .
H40B H 0.153759 0.671786 0.563593 0.055 Uiso 1 1 calc R U . . .
H40C H 0.183266 0.594525 0.622949 0.055 Uiso 1 1 calc R U . . .
C41 C 0.2718(2) 0.6678(3) 0.6062(2) 0.0243(10) Uani 1 1 d . . . . .
O14 O 0.12083(19) 0.1743(2) 1.02386(18) 0.0393(9) Uani 1 1 d . . . . .
C46 C 0.1480(3) 0.2524(4) 1.0311(3) 0.0361(12) Uani 1 1 d . . . . .
H46 H 0.117038 0.306869 1.018692 0.043 Uiso 1 1 calc R U . A 1
N1A N 0.2258(6) 0.2557(8) 1.0582(6) 0.048(3) Uiso 0.5 1 d . . P B 1
C47A C 0.2604(8) 0.3509(9) 1.0623(7) 0.063(4) Uiso 0.5 1 d . . P B 1
H47A H 0.316603 0.346495 1.082448 0.095 Uiso 0.5 1 calc R U P B 1
H47B H 0.246768 0.377581 1.015610 0.095 Uiso 0.5 1 calc R U P B 1
H47C H 0.240417 0.391029 1.091386 0.095 Uiso 0.5 1 calc R U P B 1
C48A C 0.2757(8) 0.1805(10) 1.0802(8) 0.066(4) Uiso 0.5 1 d . . P B 1
H48A H 0.328966 0.203253 1.097544 0.098 Uiso 0.5 1 calc R U P B 1
H48B H 0.263545 0.147371 1.117295 0.098 Uiso 0.5 1 calc R U P B 1
H48C H 0.269801 0.138062 1.041187 0.098 Uiso 0.5 1 calc R U P B 1
N1B N 0.2182(5) 0.2913(7) 1.0576(5) 0.028(2) Uiso 0.5 1 d . . P B 2
C47B C 0.2346(6) 0.3918(7) 1.0605(6) 0.042(3) Uiso 0.5 1 d . . P B 2
H47D H 0.290118 0.401998 1.082200 0.063 Uiso 0.5 1 calc R U P B 2
H47E H 0.217914 0.417451 1.013430 0.063 Uiso 0.5 1 calc R U P B 2
H47F H 0.206717 0.423079 1.087865 0.063 Uiso 0.5 1 calc R U P B 2
C48B C 0.2843(7) 0.2274(9) 1.0791(7) 0.049(3) Uiso 0.5 1 d . . P B 2
H48D H 0.332039 0.263426 1.097430 0.074 Uiso 0.5 1 calc R U P B 2
H48E H 0.278956 0.185360 1.115091 0.074 Uiso 0.5 1 calc R U P B 2
H48F H 0.286004 0.190783 1.039082 0.074 Uiso 0.5 1 calc R U P B 2
N2B N 0.9682(5) 0.4849(6) 0.6597(4) 0.050(2) Uiso 0.7 1 d . . P C 3
C42B C 0.9486(6) 0.4206(8) 0.6945(7) 0.056(3) Uiso 0.7 1 d . . P C 3
H42B H 0.940541 0.361567 0.672200 0.067 Uiso 0.7 1 calc R U P C 3
C44B C 0.9806(7) 0.5822(8) 0.6877(7) 0.093(4) Uiso 0.7 1 d . . P C 3
H44A H 0.995211 0.622496 0.655212 0.139 Uiso 0.7 1 calc R U P C 3
H44B H 0.932939 0.605481 0.693564 0.139 Uiso 0.7 1 calc R U P C 3
H44C H 1.021919 0.582290 0.732565 0.139 Uiso 0.7 1 calc R U P C 3
C43B C 0.9803(5) 0.4764(7) 0.5930(5) 0.053(2) Uiso 0.7 1 d . . P C 3
H43A H 0.994894 0.537257 0.579239 0.080 Uiso 0.7 1 calc R U P C 3
H43B H 1.021544 0.431311 0.596664 0.080 Uiso 0.7 1 calc R U P C 3
H43C H 0.932577 0.455060 0.558108 0.080 Uiso 0.7 1 calc R U P C 3
O15B O 0.9386(4) 0.4205(5) 0.7485(4) 0.073(2) Uiso 0.7 1 d . . P C 3
N2A N 0.9758(9) 0.5058(11) 0.6312(10) 0.038(4) Uiso 0.3 1 d . . P D 4
C42A C 0.9432(13) 0.443(2) 0.6614(13) 0.055(6) Uiso 0.3 1 d . . P D 4
H42A H 0.930199 0.386448 0.636550 0.066 Uiso 0.3 1 calc R U P D 4
C43A C 0.9884(12) 0.4933(15) 0.5647(11) 0.053(6) Uiso 0.3 1 d . . P D 4
H43D H 1.013211 0.549087 0.553999 0.079 Uiso 0.3 1 calc R U P D 4
H43E H 1.021731 0.439050 0.567283 0.079 Uiso 0.3 1 calc R U P D 4
H43F H 0.938801 0.483321 0.528296 0.079 Uiso 0.3 1 calc R U P D 4
C44A C 1.0194(14) 0.5766(17) 0.6791(13) 0.074(7) Uiso 0.3 1 d . . P D 4
H44D H 1.042015 0.620462 0.654320 0.111 Uiso 0.3 1 calc R U P D 4
H44E H 0.985032 0.610305 0.698865 0.111 Uiso 0.3 1 calc R U P D 4
H44F H 1.060678 0.546730 0.716457 0.111 Uiso 0.3 1 calc R U P D 4
O15A O 0.9270(15) 0.4450(19) 0.7145(15) 0.120(10) Uiso 0.3 1 d . . P D 4
O1W O 0.9024(7) 0.2704(9) 0.7397(7) 0.059(4) Uiso 0.3 1 d . . P E 4
C5A C 0.7968(6) 0.1526(7) 0.7528(6) 0.032(2) Uiso 0.5 1 d . . P F 5
H5A1 H 0.826053 0.185810 0.727514 0.048 Uiso 0.5 1 calc R U P F 5
H5A2 H 0.806837 0.085520 0.752116 0.048 Uiso 0.5 1 calc R U P F 5
H5A3 H 0.812857 0.174577 0.800834 0.048 Uiso 0.5 1 calc R U P F 5
C5B C 0.7792(7) 0.1168(9) 0.7535(7) 0.053(3) Uiso 0.5 1 d . . P F 6
H5B1 H 0.807903 0.104860 0.721431 0.079 Uiso 0.5 1 calc R U P F 6
H5B2 H 0.764941 0.057412 0.769685 0.079 Uiso 0.5 1 calc R U P F 6
H5B3 H 0.811580 0.152651 0.793283 0.079 Uiso 0.5 1 calc R U P F 6


_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
Mo1 O1 1.697(3) . ?
Mo1 O2 1.705(3) . ?
Mo1 O4 1.914(3) . ?
Mo1 O3 1.919(3) . ?
Mo1 O12 2.290(3) 3_667 ?
Mo1 O7 2.494(3) . ?
Mo2 O6 1.701(3) . ?
Mo2 O5 1.706(3) . ?
Mo2 O4 1.905(3) . ?
Mo2 O13 2.008(3) . ?
Mo2 O7 2.315(3) . ?
Mo2 O11 2.340(3) 3_667 ?
Mo2 Mo3 3.2051(5) . ?
Mo3 O10 1.689(3) . ?
Mo3 O12 1.759(3) . ?
Mo3 O13 1.938(3) . ?
Mo3 O11 1.953(3) . ?
Mo3 O7 2.134(3) . ?
Mo3 O7 2.349(3) 3_667 ?
Mo3 Mo4 3.2199(5) . ?
Mo4 O9 1.702(3) . ?
Mo4 O8 1.703(3) . ?
Mo4 O3 1.900(3) . ?
Mo4 O11 1.997(3) . ?
Mo4 O7 2.330(3) . ?
Mo4 O13 2.350(3) 3_667 ?
S2 C10 1.780(5) . ?
S2 C1 1.785(4) . ?
S2 C21 1.788(5) . ?
C1 C9 1.401(6) . ?
C1 C3 1.407(6) . ?
C2 C3 1.501(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.384(6) . ?
C4 C6 1.362(7) . ?
C4 H4A 0.9500 . ?
C6 C7 1.377(8) . ?
C6 C5B 1.513(13) . ?
C6 C5A 1.594(11) . ?
C7 C9 1.402(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.500(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.370(7) . ?
C10 C15 1.404(6) . ?
C11 C12 1.385(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.448(7) . ?
C16 C17 1.392(6) . ?
C16 C21 1.402(6) . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.375(7) . ?
C20 H20A 0.9500 . ?
S1 C22 1.770(5) . ?
S1 C28 1.771(4) . ?
S1 C00V 1.791(4) . ?
C00V C41 1.400(5) . ?
C00V C35 1.402(6) . ?
C22 C23 1.372(7) . ?
C22 C27 1.401(6) . ?
C23 C24 1.367(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.375(7) . ?
C26 H26A 0.9500 . ?
C27 C29 1.465(6) . ?
C28 C33 1.364(6) . ?
C28 C29 1.394(6) . ?
C29 C30 1.405(6) . ?
C30 C31 1.374(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.391(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.499(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(6) . ?
C36 C38 1.378(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.503(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.386(6) . ?
C39 C41 1.387(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.508(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O14 C46 1.216(6) . ?
C46 N1B 1.344(10) . ?
C46 N1A 1.352(12) . ?
C46 H46 0.9500 . ?
N1A C48A 1.391(16) . ?
N1A C47A 1.497(17) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
N1B C48B 1.469(15) . ?
N1B C47B 1.470(14) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
N2B C42B 1.286(14) . ?
N2B C43B 1.455(12) . ?
N2B C44B 1.497(13) . ?
C42B O15B 1.175(15) . ?
C42B H42B 0.9500 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
N2A C42A 1.33(3) . ?
N2A C44A 1.46(3) . ?
N2A C43A 1.46(3) . ?
C42A O15A 1.21(3) . ?
C42A H42A 0.9500 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 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
O1 Mo1 O2 104.72(15) . . ?
O1 Mo1 O4 104.08(13) . . ?
O2 Mo1 O4 98.44(13) . . ?
O1 Mo1 O3 102.42(13) . . ?
O2 Mo1 O3 98.17(13) . . ?
O4 Mo1 O3 143.81(13) . . ?
O1 Mo1 O12 90.67(13) . 3_667 ?
O2 Mo1 O12 164.61(13) . 3_667 ?
O4 Mo1 O12 77.43(11) . 3_667 ?
O3 Mo1 O12 78.06(11) . 3_667 ?
O1 Mo1 O7 159.43(13) . . ?
O2 Mo1 O7 95.83(12) . . ?
O4 Mo1 O7 73.31(10) . . ?
O3 Mo1 O7 73.18(10) . . ?
O12 Mo1 O7 68.78(9) 3_667 . ?
O6 Mo2 O5 104.54(15) . . ?
O6 Mo2 O4 101.79(14) . . ?
O5 Mo2 O4 100.62(13) . . ?
O6 Mo2 O13 96.31(13) . . ?
O5 Mo2 O13 100.78(13) . . ?
O4 Mo2 O13 147.38(12) . . ?
O6 Mo2 O7 95.20(12) . . ?
O5 Mo2 O7 160.02(13) . . ?
O4 Mo2 O7 77.91(11) . . ?
O13 Mo2 O7 73.58(10) . . ?
O6 Mo2 O11 163.95(12) . 3_667 ?
O5 Mo2 O11 88.31(13) . 3_667 ?
O4 Mo2 O11 84.88(11) . 3_667 ?
O13 Mo2 O11 71.47(10) . 3_667 ?
O7 Mo2 O11 71.71(9) . 3_667 ?
O6 Mo2 Mo3 85.62(10) . . ?
O5 Mo2 Mo3 135.74(11) . . ?
O4 Mo2 Mo3 119.62(9) . . ?
O13 Mo2 Mo3 34.97(8) . . ?
O7 Mo2 Mo3 41.72(7) . . ?
O11 Mo2 Mo3 78.42(7) 3_667 . ?
O10 Mo3 O12 104.01(13) . . ?
O10 Mo3 O13 100.87(13) . . ?
O12 Mo3 O13 97.23(12) . . ?
O10 Mo3 O11 100.86(13) . . ?
O12 Mo3 O11 95.94(12) . . ?
O13 Mo3 O11 150.96(11) . . ?
O10 Mo3 O7 98.65(12) . . ?
O12 Mo3 O7 157.31(11) . . ?
O13 Mo3 O7 79.22(11) . . ?
O11 Mo3 O7 78.67(11) . . ?
O10 Mo3 O7 174.89(12) . 3_667 ?
O12 Mo3 O7 81.08(11) . 3_667 ?
O13 Mo3 O7 78.57(10) . 3_667 ?
O11 Mo3 O7 78.07(10) . 3_667 ?
O7 Mo3 O7 76.25(11) . 3_667 ?
O10 Mo3 Mo2 90.05(10) . . ?
O12 Mo3 Mo2 133.66(9) . . ?
O13 Mo3 Mo2 36.43(9) . . ?
O11 Mo3 Mo2 124.87(8) . . ?
O7 Mo3 Mo2 46.21(7) . . ?
O7 Mo3 Mo2 86.54(6) 3_667 . ?
O10 Mo3 Mo4 89.90(10) . . ?
O12 Mo3 Mo4 131.81(9) . . ?
O13 Mo3 Mo4 125.53(8) . . ?
O11 Mo3 Mo4 35.87(8) . . ?
O7 Mo3 Mo4 46.32(7) . . ?
O7 Mo3 Mo4 86.37(7) 3_667 . ?
Mo2 Mo3 Mo4 91.248(13) . . ?
O9 Mo4 O8 104.70(14) . . ?
O9 Mo4 O3 100.60(13) . . ?
O8 Mo4 O3 101.52(13) . . ?
O9 Mo4 O11 100.98(13) . . ?
O8 Mo4 O11 97.59(13) . . ?
O3 Mo4 O11 146.35(11) . . ?
O9 Mo4 O7 159.55(12) . . ?
O8 Mo4 O7 95.57(12) . . ?
O3 Mo4 O7 77.56(10) . . ?
O11 Mo4 O7 73.22(10) . . ?
O9 Mo4 O13 88.11(12) . 3_667 ?
O8 Mo4 O13 164.75(12) . 3_667 ?
O3 Mo4 O13 83.84(11) . 3_667 ?
O11 Mo4 O13 71.41(10) . 3_667 ?
O7 Mo4 O13 71.44(9) . 3_667 ?
O9 Mo4 Mo3 135.93(11) . . ?
O8 Mo4 Mo3 86.52(10) . . ?
O3 Mo4 Mo3 119.03(8) . . ?
O11 Mo4 Mo3 34.96(8) . . ?
O7 Mo4 Mo3 41.48(6) . . ?
O13 Mo4 Mo3 78.45(7) 3_667 . ?
Mo4 O3 Mo1 118.35(14) . . ?
Mo2 O4 Mo1 118.06(14) . . ?
Mo3 O7 Mo2 92.07(10) . . ?
Mo3 O7 Mo4 92.20(9) . . ?
Mo2 O7 Mo4 162.67(13) . . ?
Mo3 O7 Mo3 103.75(11) . 3_667 ?
Mo2 O7 Mo3 97.80(10) . 3_667 ?
Mo4 O7 Mo3 97.48(9) . 3_667 ?
Mo3 O7 Mo1 164.28(13) . . ?
Mo2 O7 Mo1 85.76(9) . . ?
Mo4 O7 Mo1 85.59(9) . . ?
Mo3 O7 Mo1 91.97(8) 3_667 . ?
Mo3 O11 Mo4 109.17(13) . . ?
Mo3 O11 Mo2 109.58(12) . 3_667 ?
Mo4 O11 Mo2 104.59(11) . 3_667 ?
Mo3 O12 Mo1 118.15(13) . 3_667 ?
Mo3 O13 Mo2 108.60(13) . . ?
Mo3 O13 Mo4 109.85(12) . 3_667 ?
Mo2 O13 Mo4 103.87(11) . 3_667 ?
C10 S2 C1 110.7(2) . . ?
C10 S2 C21 92.3(2) . . ?
C1 S2 C21 108.6(2) . . ?
C9 C1 C3 122.8(4) . . ?
C9 C1 S2 123.8(4) . . ?
C3 C1 S2 113.4(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 117.3(5) . . ?
C4 C3 C2 119.9(4) . . ?
C1 C3 C2 122.8(4) . . ?
C6 C4 C3 122.0(5) . . ?
C6 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C6 C7 119.6(5) . . ?
C4 C6 C5B 132.2(7) . . ?
C7 C6 C5B 108.0(7) . . ?
C4 C6 C5A 111.1(6) . . ?
C7 C6 C5A 129.2(6) . . ?
C6 C7 C9 122.3(5) . . ?
C6 C7 H7A 118.8 . . ?
C9 C7 H7A 118.8 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 C7 115.9(5) . . ?
C1 C9 C8 124.7(4) . . ?
C7 C9 C8 119.4(5) . . ?
C11 C10 C15 123.3(5) . . ?
C11 C10 S2 126.4(4) . . ?
C15 C10 S2 110.2(4) . . ?
C10 C11 C12 117.7(5) . . ?
C10 C11 H11A 121.1 . . ?
C12 C11 H11A 121.1 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 117.9(5) . . ?
C14 C15 C16 128.6(4) . . ?
C10 C15 C16 113.5(4) . . ?
C17 C16 C21 117.0(5) . . ?
C17 C16 C15 129.2(4) . . ?
C21 C16 C15 113.8(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C21 C20 C19 116.7(4) . . ?
C21 C20 H20A 121.7 . . ?
C19 C20 H20A 121.7 . . ?
C20 C21 C16 124.0(4) . . ?
C20 C21 S2 126.0(4) . . ?
C16 C21 S2 109.9(4) . . ?
C22 S1 C28 91.7(2) . . ?
C22 S1 C00V 108.7(2) . . ?
C28 S1 C00V 111.1(2) . . ?
C41 C00V C35 123.4(4) . . ?
C41 C00V S1 123.8(3) . . ?
C35 C00V S1 112.8(3) . . ?
C23 C22 C27 122.1(5) . . ?
C23 C22 S1 126.0(5) . . ?
C27 C22 S1 111.7(4) . . ?
C24 C23 C22 118.4(6) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 121.4(6) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C22 119.0(5) . . ?
C26 C27 C29 129.3(5) . . ?
C22 C27 C29 111.7(4) . . ?
C33 C28 C29 124.2(4) . . ?
C33 C28 S1 124.5(4) . . ?
C29 C28 S1 111.0(4) . . ?
C28 C29 C30 117.9(4) . . ?
C28 C29 C27 113.6(4) . . ?
C30 C29 C27 128.5(4) . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C28 C33 C32 116.8(4) . . ?
C28 C33 H33A 121.6 . . ?
C32 C33 H33A 121.6 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C00V 116.5(4) . . ?
C36 C35 C34 119.3(4) . . ?
C00V C35 C34 124.1(4) . . ?
C38 C36 C35 122.4(4) . . ?
C38 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 118.7(4) . . ?
C36 C38 C37 119.6(4) . . ?
C39 C38 C37 121.7(4) . . ?
C38 C39 C41 122.5(4) . . ?
C38 C39 H39A 118.7 . . ?
C41 C39 H39A 118.7 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C00V 116.4(4) . . ?
C39 C41 C40 119.5(4) . . ?
C00V C41 C40 124.0(4) . . ?
O14 C46 N1B 137.1(6) . . ?
O14 C46 N1A 114.7(7) . . ?
O14 C46 H46 122.7 . . ?
N1A C46 H46 122.7 . . ?
C46 N1A C48A 127.0(11) . . ?
C46 N1A C47A 115.2(10) . . ?
C48A N1A C47A 117.8(12) . . ?
N1A C47A H47A 109.5 . . ?
N1A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
N1A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N1A C48A H48A 109.5 . . ?
N1A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
N1A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 N1B C48B 116.8(9) . . ?
C46 N1B C47B 125.5(8) . . ?
C48B N1B C47B 117.5(9) . . ?
N1B C47B H47D 109.5 . . ?
N1B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
N1B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N1B C48B H48D 109.5 . . ?
N1B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
N1B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C42B N2B C43B 127.9(10) . . ?
C42B N2B C44B 119.6(10) . . ?
C43B N2B C44B 112.6(10) . . ?
O15B C42B N2B 132.6(11) . . ?
O15B C42B H42B 113.7 . . ?
N2B C42B H42B 113.7 . . ?
N2B C44B H44A 109.5 . . ?
N2B C44B H44B 109.5 . . ?
H44A C44B H44B 109.5 . . ?
N2B C44B H44C 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
N2B C43B H43A 109.5 . . ?
N2B C43B H43B 109.5 . . ?
H43A C43B H43B 109.5 . . ?
N2B C43B H43C 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C42A N2A C44A 113(2) . . ?
C42A N2A C43A 125(2) . . ?
C44A N2A C43A 119.4(17) . . ?
O15A C42A N2A 133(3) . . ?
O15A C42A H42A 113.7 . . ?
N2A C42A H42A 113.7 . . ?
N2A C43A H43D 109.5 . . ?
N2A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
N2A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
N2A C44A H44D 109.5 . . ?
N2A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
N2A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C6 C5A H5A1 109.5 . . ?
C6 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C6 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C6 C5B H5B1 109.5 . . ?
C6 C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C6 C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.142


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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_521-4
_database_code_depnum_ccdc_archive 'CCDC 2381728'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_521-4               
;
PROBLEM: Short Inter D...A Contact  S1       ..O8       .       2.75 Ang.
RESPONSE: Chalcogen bond
;
# Added during the CSD deposition process: Wednesday 04 September 2024 06:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H110 Br2 Mo8 N4 O28 S2'
_chemical_formula_weight         2495.11

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.1172(4)
_cell_length_b                   19.3082(5)
_cell_length_c                   28.7181(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8936.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8872
_cell_measurement_theta_min      2.2256
_cell_measurement_theta_max      27.7634

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             4976
_exptl_transmission_factor_min   0.6227
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.102
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_T_max  0.7456
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            82928
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10673
_reflns_number_gt                7006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10673
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4003(2) 0.5608(2) 0.51294(12) 0.0188(9) Uani 1 1 d . . . . .
C2 C 0.4423(2) 0.6145(2) 0.49133(13) 0.0237(10) Uani 1 1 d . . . . .
H2A H 0.456235 0.655879 0.507398 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4627(2) 0.6045(2) 0.44492(13) 0.0253(10) Uani 1 1 d . . . . .
H3A H 0.491315 0.639951 0.428569 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4424(2) 0.5439(2) 0.42197(13) 0.0255(10) Uani 1 1 d . . . . .
H4A H 0.456564 0.538887 0.390028 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4018(2) 0.4902(2) 0.44460(12) 0.0210(9) Uani 1 1 d . . . . .
H5A H 0.388629 0.448650 0.428557 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3807(2) 0.4986(2) 0.49151(12) 0.0172(9) Uani 1 1 d . . . . .
C7 C 0.3427(2) 0.4476(2) 0.52323(13) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.3170(2) 0.3804(2) 0.51418(13) 0.0238(10) Uani 1 1 d . . . . .
H8A H 0.323196 0.360921 0.483991 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2823(3) 0.3422(3) 0.54999(14) 0.0310(11) Uani 1 1 d . . . . .
H9A H 0.263197 0.296500 0.544029 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2749(3) 0.3697(2) 0.59461(14) 0.0283(10) Uani 1 1 d . . . . .
H10A H 0.250109 0.342562 0.618455 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3026(2) 0.4351(2) 0.60485(13) 0.0252(10) Uani 1 1 d . . . . .
H11A H 0.299523 0.453359 0.635532 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3351(2) 0.4731(2) 0.56873(12) 0.0187(9) Uani 1 1 d . . . . .
C13 C 0.2758(2) 0.6064(2) 0.57539(12) 0.0191(9) Uani 1 1 d . . . . .
C14 C 0.2130(2) 0.5892(2) 0.54485(14) 0.0252(10) Uani 1 1 d . . . . .
H14A H 0.221880 0.555408 0.521348 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1369(2) 0.6220(3) 0.54895(14) 0.0292(11) Uani 1 1 d . . . . .
H15A H 0.092741 0.611223 0.528290 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1266(2) 0.6704(2) 0.58342(15) 0.0285(11) Uani 1 1 d . . . . .
C17 C 0.1898(2) 0.6885(2) 0.61398(14) 0.0264(10) Uani 1 1 d . . . . .
H17A H 0.180891 0.722457 0.637373 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2660(2) 0.6560(2) 0.60974(13) 0.0220(9) Uani 1 1 d . . . . .
H18A H 0.310570 0.667498 0.629953 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3091(2) 0.4337(3) 0.79000(15) 0.0310(11) Uani 1 1 d . . . . .
H19A H 0.343613 0.422395 0.817495 0.037 Uiso 1 1 calc R U . . .
H19B H 0.337584 0.471125 0.772661 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3040(3) 0.3699(3) 0.75884(16) 0.0378(12) Uani 1 1 d . . . . .
H20A H 0.266370 0.335245 0.773021 0.045 Uiso 1 1 calc R U . . .
H20B H 0.281223 0.382943 0.728060 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3897(3) 0.3388(3) 0.75286(16) 0.0364(12) Uani 1 1 d . . . . .
H21A H 0.429124 0.375844 0.744000 0.044 Uiso 1 1 calc R U . . .
H21B H 0.408295 0.319210 0.782972 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3916(3) 0.2827(3) 0.71632(17) 0.0462(14) Uani 1 1 d . . . . .
H22A H 0.448081 0.264212 0.713702 0.069 Uiso 1 1 calc R U . . .
H22B H 0.353607 0.245350 0.725248 0.069 Uiso 1 1 calc R U . . .
H22C H 0.374437 0.301984 0.686276 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1845(3) 0.4078(3) 0.83878(14) 0.0343(12) Uani 1 1 d . . . . .
H23A H 0.168939 0.366685 0.820106 0.041 Uiso 1 1 calc R U . . .
H23B H 0.132814 0.428192 0.851317 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2389(3) 0.3840(3) 0.87981(14) 0.0433(14) Uani 1 1 d . . . . .
H24A H 0.286804 0.357475 0.867629 0.052 Uiso 1 1 calc R U . . .
H24B H 0.260704 0.425155 0.896278 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1934(4) 0.3410(4) 0.9126(2) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.159600 0.307168 0.894999 0.096 Uiso 1 1 calc R U . . .
H25B H 0.154956 0.370739 0.930586 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2493(3) 0.3019(3) 0.94650(16) 0.0531(16) Uani 1 1 d . . . . .
H26A H 0.215046 0.274044 0.967580 0.080 Uiso 1 1 calc R U . . .
H26B H 0.286681 0.271444 0.929031 0.080 Uiso 1 1 calc R U . . .
H26C H 0.282033 0.335069 0.964649 0.080 Uiso 1 1 calc R U . . .
C27 C 0.2437(3) 0.5280(2) 0.83226(14) 0.0286(10) Uani 1 1 d . . . . .
H27A H 0.261552 0.563019 0.809158 0.034 Uiso 1 1 calc R U . . .
H27B H 0.290780 0.520196 0.853801 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1712(3) 0.5576(3) 0.86007(15) 0.0348(12) Uani 1 1 d . . . . .
H28A H 0.119157 0.551517 0.842200 0.042 Uiso 1 1 calc R U . . .
H28B H 0.165573 0.531978 0.889758 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1843(3) 0.6338(3) 0.87019(15) 0.0356(12) Uani 1 1 d . . . . .
H29A H 0.243023 0.641235 0.878914 0.043 Uiso 1 1 calc R U . . .
H29B H 0.149613 0.647032 0.897231 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1631(3) 0.6809(3) 0.82938(17) 0.0481(14) Uani 1 1 d . . . . .
H30A H 0.172873 0.729277 0.838234 0.072 Uiso 1 1 calc R U . . .
H30B H 0.198080 0.669053 0.802658 0.072 Uiso 1 1 calc R U . . .
H30C H 0.104573 0.674855 0.820993 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1673(2) 0.4724(3) 0.76582(13) 0.0274(11) Uani 1 1 d . . . . .
H31A H 0.155016 0.427132 0.751153 0.033 Uiso 1 1 calc R U . . .
H31B H 0.114366 0.491356 0.777810 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2007(3) 0.5211(3) 0.72884(14) 0.0363(12) Uani 1 1 d . . . . .
H32A H 0.257997 0.506984 0.720752 0.044 Uiso 1 1 calc R U . . .
H32B H 0.203235 0.568556 0.741810 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1486(3) 0.5220(3) 0.68489(14) 0.0329(12) Uani 1 1 d . . . . .
H33A H 0.180545 0.545118 0.659877 0.039 Uiso 1 1 calc R U . . .
H33B H 0.138338 0.473672 0.674967 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0662(3) 0.5584(3) 0.69011(17) 0.0548(16) Uani 1 1 d . . . . .
H34A H 0.036229 0.556851 0.660440 0.082 Uiso 1 1 calc R U . . .
H34B H 0.033321 0.535161 0.714199 0.082 Uiso 1 1 calc R U . . .
H34C H 0.075591 0.606712 0.699086 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1057(3) 0.4199(3) 0.49436(16) 0.0424(14) Uani 1 1 d . . . . .
H35A H 0.121424 0.386282 0.471869 0.051 Uiso 1 1 calc R U . . .
C36 C 0.0591(3) 0.3232(3) 0.54171(18) 0.0495(14) Uani 1 1 d . . . . .
H36A H 0.088794 0.310124 0.570166 0.074 Uiso 1 1 calc R U . . .
H36B H 0.081019 0.296667 0.515353 0.074 Uiso 1 1 calc R U . . .
H36C H -0.000119 0.313345 0.545454 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0469(3) 0.4432(3) 0.56990(16) 0.0526(15) Uani 1 1 d . . . . .
H37A H -0.007911 0.430005 0.581799 0.079 Uiso 1 1 calc R U . . .
H37B H 0.044682 0.490594 0.557827 0.079 Uiso 1 1 calc R U . . .
H37C H 0.087657 0.440574 0.595145 0.079 Uiso 1 1 calc R U . . .
O1 O 0.61181(16) 0.68257(16) 0.58382(9) 0.0249(7) Uani 1 1 d . . . . .
O2 O 0.53765(15) 0.77825(15) 0.64620(8) 0.0188(6) Uani 1 1 d . . . . .
O3 O 0.48397(16) 0.88907(16) 0.69933(9) 0.0249(7) Uani 1 1 d . . . . .
O4 O 0.42151(15) 0.78126(15) 0.75765(8) 0.0173(6) Uani 1 1 d . . . . .
O5 O 0.36191(14) 0.68273(15) 0.81855(8) 0.0181(6) Uani 1 1 d . . . . .
O6 O 0.30092(15) 0.68208(15) 0.73012(9) 0.0213(6) Uani 1 1 d . . . . .
O7 O 0.42241(14) 0.58465(14) 0.75812(8) 0.0166(6) Uani 1 1 d . . . . .
O8 O 0.37007(15) 0.56281(15) 0.66886(8) 0.0213(7) Uani 1 1 d . . . . .
O9 O 0.48832(16) 0.47610(15) 0.69891(8) 0.0236(7) Uani 1 1 d . . . . .
O10 O 0.44689(16) 0.68446(16) 0.59567(9) 0.0250(7) Uani 1 1 d . . . . .
O11 O 0.53584(15) 0.58817(15) 0.64542(8) 0.0188(6) Uani 1 1 d . . . . .
O12 O 0.36963(16) 0.79961(16) 0.66583(9) 0.0260(7) Uani 1 1 d . . . . .
O13 O 0.47501(14) 0.68315(14) 0.70343(8) 0.0158(6) Uani 1 1 d . . . . .
O14 O 0.1199(2) 0.4805(2) 0.48478(11) 0.0512(10) Uani 1 1 d . . . . .
S1 S 0.37260(6) 0.55973(6) 0.57324(3) 0.0185(2) Uani 1 1 d . . . . .
Br1 Br 0.02143(3) 0.71322(3) 0.59051(2) 0.04604(15) Uani 1 1 d . . . . .
Mo1 Mo 0.53826(2) 0.68398(2) 0.62603(2) 0.01767(8) Uani 1 1 d . . . . .
Mo2 Mo 0.46264(2) 0.80359(2) 0.69422(2) 0.01664(9) Uani 1 1 d . . . . .
Mo3 Mo 0.39131(2) 0.68336(2) 0.75992(2) 0.01472(8) Uani 1 1 d . . . . .
Mo4 Mo 0.46535(2) 0.56193(2) 0.69494(2) 0.01623(9) Uani 1 1 d . . . . .
N1 N 0.2258(2) 0.4606(2) 0.80675(11) 0.0265(9) Uani 1 1 d . . . . .
N2 N 0.0706(2) 0.3966(2) 0.53306(12) 0.0348(10) 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
C1 C2 1.386(6) . ?
C1 C6 1.385(6) . ?
C1 S1 1.788(4) . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.475(5) . ?
C7 C8 1.387(6) . ?
C7 C12 1.402(5) . ?
C8 C9 1.384(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.392(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(5) . ?
C11 H11A 0.9500 . ?
C12 S1 1.783(4) . ?
C13 C14 1.379(5) . ?
C13 C18 1.384(5) . ?
C13 S1 1.803(4) . ?
C14 C15 1.386(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.371(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(6) . ?
C16 Br1 1.896(4) . ?
C17 C18 1.384(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 N1 1.518(5) . ?
C19 C20 1.526(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.516(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.509(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N1 1.526(5) . ?
C23 C24 1.539(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.453(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N1 1.521(5) . ?
C27 C28 1.527(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.514(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.518(6) . ?
C31 N1 1.524(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O14 1.222(6) . ?
C35 N2 1.327(5) . ?
C35 H35A 0.9500 . ?
C36 N2 1.449(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N2 1.441(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 Mo1 1.696(2) . ?
O2 Mo2 1.898(2) . ?
O2 Mo1 1.910(3) . ?
O3 Mo2 1.692(3) . ?
O4 Mo3 1.953(3) . ?
O4 Mo2 1.986(2) . ?
O4 Mo2 2.363(2) 3_656 ?
O5 Mo3 1.749(2) . ?
O5 Mo1 2.263(2) 3_656 ?
O6 Mo3 1.690(2) . ?
O7 Mo3 1.971(3) . ?
O7 Mo4 1.991(2) . ?
O7 Mo4 2.298(2) 3_656 ?
O8 Mo4 1.709(2) . ?
O9 Mo4 1.702(3) . ?
O10 Mo1 1.711(3) . ?
O11 Mo4 1.890(2) . ?
O11 Mo1 1.932(3) . ?
O12 Mo2 1.708(3) . ?
O13 Mo3 2.110(2) . ?
O13 Mo2 2.349(3) . ?
O13 Mo4 2.358(3) . ?
O13 Mo3 2.398(2) 3_656 ?
O13 Mo1 2.445(2) . ?
Mo2 Mo3 3.2047(5) . ?

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
C2 C1 C6 124.1(4) . . ?
C2 C1 S1 124.3(3) . . ?
C6 C1 S1 111.3(3) . . ?
C3 C2 C1 116.2(4) . . ?
C3 C2 H2A 121.9 . . ?
C1 C2 H2A 121.9 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 C5 118.2(4) . . ?
C1 C6 C7 113.5(3) . . ?
C5 C6 C7 128.3(4) . . ?
C8 C7 C12 118.5(4) . . ?
C8 C7 C6 129.3(4) . . ?
C12 C7 C6 112.2(4) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 H11A 121.5 . . ?
C12 C11 H11A 121.5 . . ?
C11 C12 C7 123.3(4) . . ?
C11 C12 S1 125.1(3) . . ?
C7 C12 S1 111.6(3) . . ?
C14 C13 C18 122.4(4) . . ?
C14 C13 S1 119.5(3) . . ?
C18 C13 S1 118.0(3) . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 122.5(4) . . ?
C15 C16 Br1 118.9(3) . . ?
C17 C16 Br1 118.6(3) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C13 C18 C17 118.5(4) . . ?
C13 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
N1 C19 C20 114.5(3) . . ?
N1 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N1 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 109.7(4) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 112.4(4) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 114.4(3) . . ?
N1 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N1 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 112.3(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 113.5(5) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.3(3) . . ?
N1 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N1 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 110.9(4) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 113.7(4) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N1 114.4(3) . . ?
C32 C31 H31A 108.7 . . ?
N1 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
N1 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 113.1(4) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 114.2(4) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 N2 126.4(5) . . ?
O14 C35 H35A 116.8 . . ?
N2 C35 H35A 116.8 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Mo2 O2 Mo1 117.98(13) . . ?
Mo3 O4 Mo2 108.91(12) . . ?
Mo3 O4 Mo2 110.73(11) . 3_656 ?
Mo2 O4 Mo2 103.49(10) . 3_656 ?
Mo3 O5 Mo1 118.96(12) . 3_656 ?
Mo3 O7 Mo4 108.99(12) . . ?
Mo3 O7 Mo4 111.67(11) . 3_656 ?
Mo4 O7 Mo4 102.64(10) . 3_656 ?
Mo4 O11 Mo1 119.06(13) . . ?
Mo3 O13 Mo2 91.74(10) . . ?
Mo3 O13 Mo4 92.25(10) . . ?
Mo2 O13 Mo4 164.86(11) . . ?
Mo3 O13 Mo3 103.71(9) . 3_656 ?
Mo2 O13 Mo3 97.12(9) . 3_656 ?
Mo4 O13 Mo3 96.11(9) . 3_656 ?
Mo3 O13 Mo1 164.89(12) . . ?
Mo2 O13 Mo1 85.79(8) . . ?
Mo4 O13 Mo1 86.57(8) . . ?
Mo3 O13 Mo1 91.40(8) 3_656 . ?
C12 S1 C1 91.41(19) . . ?
C12 S1 C13 100.23(18) . . ?
C1 S1 C13 104.09(17) . . ?
O1 Mo1 O10 103.73(13) . . ?
O1 Mo1 O2 103.63(13) . . ?
O10 Mo1 O2 98.33(13) . . ?
O1 Mo1 O11 101.81(13) . . ?
O10 Mo1 O11 97.73(13) . . ?
O2 Mo1 O11 145.57(10) . . ?
O1 Mo1 O5 90.32(11) . 3_656 ?
O10 Mo1 O5 165.94(10) . 3_656 ?
O2 Mo1 O5 78.50(10) . 3_656 ?
O11 Mo1 O5 78.56(10) . 3_656 ?
O1 Mo1 O13 160.24(11) . . ?
O10 Mo1 O13 95.99(10) . . ?
O2 Mo1 O13 74.24(10) . . ?
O11 Mo1 O13 73.95(9) . . ?
O5 Mo1 O13 69.95(8) 3_656 . ?
O3 Mo2 O12 105.28(14) . . ?
O3 Mo2 O2 100.66(12) . . ?
O12 Mo2 O2 101.57(12) . . ?
O3 Mo2 O4 101.54(12) . . ?
O12 Mo2 O4 97.77(11) . . ?
O2 Mo2 O4 145.39(11) . . ?
O3 Mo2 O13 159.81(11) . . ?
O12 Mo2 O13 94.81(12) . . ?
O2 Mo2 O13 76.85(10) . . ?
O4 Mo2 O13 73.15(10) . . ?
O3 Mo2 O4 88.09(12) . 3_656 ?
O12 Mo2 O4 164.70(12) . 3_656 ?
O2 Mo2 O4 82.80(10) . 3_656 ?
O4 Mo2 O4 71.79(10) . 3_656 ?
O13 Mo2 O4 71.72(9) . 3_656 ?
O3 Mo2 Mo3 136.74(8) . . ?
O12 Mo2 Mo3 86.20(9) . . ?
O2 Mo2 Mo3 118.00(9) . . ?
O4 Mo2 Mo3 35.21(8) . . ?
O13 Mo2 Mo3 41.16(6) . . ?
O4 Mo2 Mo3 78.87(6) 3_656 . ?
O6 Mo3 O5 104.71(12) . . ?
O6 Mo3 O4 102.25(12) . . ?
O5 Mo3 O4 96.11(12) . . ?
O6 Mo3 O7 101.05(12) . . ?
O5 Mo3 O7 95.02(11) . . ?
O4 Mo3 O7 150.63(10) . . ?
O6 Mo3 O13 99.31(11) . . ?
O5 Mo3 O13 155.97(10) . . ?
O4 Mo3 O13 79.44(10) . . ?
O7 Mo3 O13 79.36(10) . . ?
O6 Mo3 O13 175.50(10) . 3_656 ?
O5 Mo3 O13 79.68(10) . 3_656 ?
O4 Mo3 O13 78.02(10) . 3_656 ?
O7 Mo3 O13 77.37(10) . 3_656 ?
O13 Mo3 O13 76.29(9) . 3_656 ?
O6 Mo3 Mo2 91.24(9) . . ?
O5 Mo3 Mo2 131.99(9) . . ?
O4 Mo3 Mo2 35.89(7) . . ?
O7 Mo3 Mo2 126.41(7) . . ?
O13 Mo3 Mo2 47.11(8) . . ?
O13 Mo3 Mo2 86.41(6) 3_656 . ?
O9 Mo4 O8 103.56(14) . . ?
O9 Mo4 O11 100.41(12) . . ?
O8 Mo4 O11 101.99(11) . . ?
O9 Mo4 O7 103.25(12) . . ?
O8 Mo4 O7 94.87(11) . . ?
O11 Mo4 O7 146.71(11) . . ?
O9 Mo4 O7 88.59(11) . 3_656 ?
O8 Mo4 O7 164.28(11) . 3_656 ?
O11 Mo4 O7 85.24(10) . 3_656 ?
O7 Mo4 O7 72.36(10) . 3_656 ?
O9 Mo4 O13 160.93(11) . . ?
O8 Mo4 O13 95.44(12) . . ?
O11 Mo4 O13 76.82(10) . . ?
O7 Mo4 O13 73.14(10) . . ?
O7 Mo4 O13 72.42(9) 3_656 . ?
C19 N1 C27 106.1(3) . . ?
C19 N1 C31 110.7(3) . . ?
C27 N1 C31 111.2(3) . . ?
C19 N1 C23 110.3(4) . . ?
C27 N1 C23 111.4(3) . . ?
C31 N1 C23 107.2(3) . . ?
C35 N2 C37 121.1(5) . . ?
C35 N2 C36 122.0(5) . . ?
C37 N2 C36 116.8(4) . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.132


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2381722'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1_a                 
;
PROBLEM: Short Inter D...A Contact  S1       ..O6       .       2.73 Ang.
RESPONSE: Chalcogen bond
;
_vrf_PLAT110_1_a                 
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: This was checked and no reasonable symmetry change is needed.
;
_vrf_PLAT112_1_a                 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit
RESPONSE: This was checked and no reasonable symmetry change is needed.
;
_vrf_PLAT113_1_a                 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check
RESPONSE: Currenr Space Group is P-1
;
_vrf_PLAT430_1_a_2               
;
PROBLEM: Short Inter D...A Contact  S2       ..O10      .       2.87 Ang.
RESPONSE: Chalcogen bond
;
# Added during the CSD deposition process: Wednesday 04 September 2024 06:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 Mo8 O26 S4'
_chemical_formula_weight         2228.89

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1211(3)
_cell_length_b                   16.1534(4)
_cell_length_c                   18.7995(4)
_cell_angle_alpha                87.0690(10)
_cell_angle_beta                 77.5910(10)
_cell_angle_gamma                67.9820(10)
_cell_volume                     3605.75(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.6184
_cell_measurement_theta_max      33.3862

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.651
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.544
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.7469
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            76236
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         35.042
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24939
_reflns_number_gt                18317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+0.4343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24939
_refine_ls_number_parameters     991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8394(2) 0.98490(17) -0.02580(13) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.8469(2) 0.9706(2) -0.09909(14) 0.0253(6) Uani 1 1 d . . . . .
H2A H 0.839553 0.919119 -0.116003 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8656(2) 1.0343(2) -0.14689(14) 0.0301(7) Uani 1 1 d . . . . .
H3A H 0.869761 1.027382 -0.197434 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8782(2) 1.1087(2) -0.12090(15) 0.0284(6) Uani 1 1 d . . . . .
H4A H 0.891976 1.151363 -0.154350 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8709(2) 1.12167(19) -0.04745(15) 0.0262(6) Uani 1 1 d . . . . .
H5A H 0.878879 1.172920 -0.030594 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8518(2) 1.05857(17) 0.00149(13) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.8436(2) 1.05680(17) 0.08075(13) 0.0192(5) Uani 1 1 d . . . . .
C8 C 0.8516(2) 1.11780(19) 0.12659(15) 0.0267(6) Uani 1 1 d . . . . .
H8A H 0.863466 1.169959 0.107836 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8419(3) 1.1009(2) 0.20068(15) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.846054 1.142775 0.232559 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8266(3) 1.0254(2) 0.22875(14) 0.0302(7) Uani 1 1 d . . . . .
H10A H 0.819111 1.016521 0.279672 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8219(2) 0.96132(19) 0.18394(13) 0.0257(6) Uani 1 1 d . . . . .
H11A H 0.814592 0.907584 0.202570 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8285(2) 0.98022(17) 0.11097(13) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.6895(2) 0.91021(17) 0.05921(12) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.5991(2) 0.99088(19) 0.07475(14) 0.0245(6) Uani 1 1 d . . . . .
H14A H 0.610779 1.045332 0.076092 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4918(2) 0.9903(2) 0.08821(14) 0.0292(6) Uani 1 1 d . . . . .
H15A H 0.428620 1.044740 0.099301 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4759(2) 0.9108(2) 0.08563(15) 0.0282(6) Uani 1 1 d . . . . .
H16A H 0.401790 0.910990 0.094808 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5665(2) 0.8314(2) 0.06990(15) 0.0272(6) Uani 1 1 d . . . . .
H17A H 0.554521 0.777178 0.068046 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6762(2) 0.83001(18) 0.05662(14) 0.0218(5) Uani 1 1 d . . . . .
H18A H 0.739392 0.775464 0.046142 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8436(2) 0.49281(17) 0.48063(13) 0.0182(5) Uani 1 1 d . . . . .
C20 C 0.8507(2) 0.4845(2) 0.40702(13) 0.0253(6) Uani 1 1 d . . . . .
H20A H 0.844419 0.434305 0.386927 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8673(2) 0.5524(2) 0.36301(14) 0.0297(7) Uani 1 1 d . . . . .
H21A H 0.871785 0.549086 0.312053 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8773(2) 0.6250(2) 0.39342(15) 0.0295(7) Uani 1 1 d . . . . .
H22A H 0.889326 0.670459 0.362643 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8701(2) 0.63253(19) 0.46754(14) 0.0246(6) Uani 1 1 d . . . . .
H23A H 0.876737 0.682695 0.487472 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8530(2) 0.56551(17) 0.51255(13) 0.0188(5) Uani 1 1 d . . . . .
C25 C 0.8456(2) 0.55762(17) 0.59155(13) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.8341(2) 0.47833(17) 0.61713(13) 0.0181(5) Uani 1 1 d . . . . .
C27 C 0.8289(2) 0.45338(19) 0.68938(13) 0.0247(6) Uani 1 1 d . . . . .
H27A H 0.822818 0.398232 0.704928 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8333(2) 0.5139(2) 0.73737(14) 0.0292(6) Uani 1 1 d . . . . .
H28A H 0.827456 0.500973 0.787610 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8459(3) 0.5930(2) 0.71357(15) 0.0309(7) Uani 1 1 d . . . . .
H29A H 0.850417 0.632220 0.747701 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8522(2) 0.61615(19) 0.64086(15) 0.0267(6) Uani 1 1 d . . . . .
H30A H 0.860696 0.670478 0.625205 0.032 Uiso 1 1 calc R U . . .
C31 C 0.6952(2) 0.41382(17) 0.55872(12) 0.0170(5) Uani 1 1 d . . . . .
C32 C 0.6823(2) 0.33455(18) 0.54948(13) 0.0209(5) Uani 1 1 d . . . . .
H32A H 0.745658 0.280528 0.536589 0.025 Uiso 1 1 calc R U . . .
C33 C 0.5727(2) 0.33625(19) 0.55972(14) 0.0247(6) Uani 1 1 d . . . . .
H33A H 0.560897 0.282889 0.553012 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4818(2) 0.4150(2) 0.57948(14) 0.0275(6) Uani 1 1 d . . . . .
H34A H 0.407702 0.415519 0.586570 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4978(2) 0.49359(19) 0.58912(14) 0.0268(6) Uani 1 1 d . . . . .
H35A H 0.434596 0.547536 0.602865 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6044(2) 0.49350(18) 0.57884(14) 0.0245(6) Uani 1 1 d . . . . .
H36A H 0.615966 0.547021 0.585379 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5902(2) 0.40685(18) 0.10331(13) 0.0189(5) Uani 1 1 d . . . . .
C38 C 0.6489(2) 0.33413(18) 0.05526(13) 0.0240(6) Uani 1 1 d . . . . .
H38A H 0.724808 0.297116 0.055229 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5905(3) 0.3181(2) 0.00677(14) 0.0284(6) Uani 1 1 d . . . . .
H39A H 0.626525 0.268350 -0.026613 0.034 Uiso 1 1 calc R U . . .
C40 C 0.4806(2) 0.3742(2) 0.00709(14) 0.0267(6) Uani 1 1 d . . . . .
H40A H 0.442427 0.362096 -0.026217 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4251(2) 0.4474(2) 0.05461(14) 0.0243(6) Uani 1 1 d . . . . .
H41A H 0.349801 0.485239 0.053865 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4809(2) 0.46488(18) 0.10355(13) 0.0193(5) Uani 1 1 d . . . . .
C43 C 0.4435(2) 0.54218(18) 0.15414(13) 0.0207(5) Uani 1 1 d . . . . .
C44 C 0.3422(2) 0.6149(2) 0.16740(14) 0.0268(6) Uani 1 1 d . . . . .
H44A H 0.283742 0.618377 0.143684 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3275(2) 0.6826(2) 0.21579(15) 0.0312(7) Uani 1 1 d . . . . .
H45A H 0.257914 0.732139 0.225520 0.037 Uiso 1 1 calc R U . . .
C46 C 0.4127(3) 0.6792(2) 0.25033(15) 0.0309(7) Uani 1 1 d . . . . .
H46A H 0.400796 0.726722 0.282743 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5144(2) 0.60745(19) 0.23807(13) 0.0239(6) Uani 1 1 d . . . . .
H47A H 0.573502 0.604928 0.260844 0.029 Uiso 1 1 calc R U . . .
C48 C 0.5264(2) 0.53968(17) 0.19127(13) 0.0188(5) Uani 1 1 d . . . . .
C49 C 0.7273(2) 0.34001(17) 0.27740(13) 0.0194(5) Uani 1 1 d . . . . .
H49A H 0.792064 0.354628 0.261265 0.023 Uiso 1 1 calc R U . . .
C50 C 0.6378(2) 0.37166(17) 0.24244(12) 0.0174(5) Uani 1 1 d . . . . .
C51 C 0.5408(2) 0.35286(18) 0.26442(13) 0.0216(5) Uani 1 1 d . . . . .
H51A H 0.480279 0.376406 0.239812 0.026 Uiso 1 1 calc R U . . .
C52 C 0.5355(2) 0.29840(19) 0.32365(14) 0.0248(6) Uani 1 1 d . . . . .
H52A H 0.470661 0.283941 0.339915 0.030 Uiso 1 1 calc R U . . .
C53 C 0.6246(2) 0.26496(19) 0.35923(14) 0.0259(6) Uani 1 1 d . . . . .
H53A H 0.620445 0.227201 0.399290 0.031 Uiso 1 1 calc R U . . .
C54 C 0.7193(2) 0.28598(18) 0.33704(13) 0.0231(6) Uani 1 1 d . . . . .
H54A H 0.779041 0.263631 0.362419 0.028 Uiso 1 1 calc R U . . .
C55 C 0.5675(2) -0.09508(18) 0.60090(13) 0.0198(5) Uani 1 1 d . . . . .
C56 C 0.6235(2) -0.16936(19) 0.55417(13) 0.0250(6) Uani 1 1 d . . . . .
H56A H 0.697092 -0.209680 0.556440 0.030 Uiso 1 1 calc R U . . .
C57 C 0.5663(3) -0.1820(2) 0.50365(14) 0.0282(6) Uani 1 1 d . . . . .
H57A H 0.600756 -0.232686 0.471216 0.034 Uiso 1 1 calc R U . . .
C58 C 0.4606(3) -0.1217(2) 0.50028(14) 0.0285(6) Uani 1 1 d . . . . .
H58A H 0.423700 -0.131690 0.465210 0.034 Uiso 1 1 calc R U . . .
C59 C 0.4063(2) -0.0466(2) 0.54665(14) 0.0248(6) Uani 1 1 d . . . . .
H59A H 0.333536 -0.005602 0.543236 0.030 Uiso 1 1 calc R U . . .
C60 C 0.4609(2) -0.03267(18) 0.59836(13) 0.0199(5) Uani 1 1 d . . . . .
C61 C 0.4247(2) 0.04400(18) 0.64905(13) 0.0206(5) Uani 1 1 d . . . . .
C62 C 0.3253(2) 0.1185(2) 0.66146(14) 0.0260(6) Uani 1 1 d . . . . .
H62A H 0.267256 0.123842 0.636714 0.031 Uiso 1 1 calc R U . . .
C63 C 0.3118(2) 0.1850(2) 0.71057(15) 0.0297(6) Uani 1 1 d . . . . .
H63A H 0.243122 0.235341 0.720126 0.036 Uiso 1 1 calc R U . . .
C64 C 0.3967(3) 0.1795(2) 0.74607(14) 0.0298(6) Uani 1 1 d . . . . .
H64A H 0.385664 0.226538 0.778738 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4975(2) 0.10604(18) 0.73432(14) 0.0238(6) Uani 1 1 d . . . . .
H65A H 0.556620 0.102003 0.757557 0.029 Uiso 1 1 calc R U . . .
C66 C 0.5076(2) 0.03895(17) 0.68712(13) 0.0192(5) Uani 1 1 d . . . . .
C67 C 0.6211(2) -0.12794(17) 0.74018(12) 0.0186(5) Uani 1 1 d . . . . .
C68 C 0.5249(2) -0.14540(18) 0.76713(14) 0.0234(6) Uani 1 1 d . . . . .
H68A H 0.461902 -0.121876 0.744783 0.028 Uiso 1 1 calc R U . . .
C69 C 0.5226(3) -0.1981(2) 0.82759(14) 0.0291(6) Uani 1 1 d . . . . .
H69A H 0.457601 -0.211568 0.846712 0.035 Uiso 1 1 calc R U . . .
C70 C 0.6148(3) -0.23126(19) 0.86029(14) 0.0285(6) Uani 1 1 d . . . . .
H70A H 0.612189 -0.266979 0.901875 0.034 Uiso 1 1 calc R U . . .
C71 C 0.7100(2) -0.21286(18) 0.83300(14) 0.0257(6) Uani 1 1 d . . . . .
H71A H 0.772390 -0.235691 0.855977 0.031 Uiso 1 1 calc R U . . .
C72 C 0.7150(2) -0.16076(18) 0.77170(13) 0.0212(5) Uani 1 1 d . . . . .
H72A H 0.780445 -0.148085 0.752100 0.025 Uiso 1 1 calc R U . . .
O1 O 1.11773(15) 0.68292(12) -0.12739(9) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.90160(15) 0.74983(11) -0.05489(9) 0.0190(4) Uani 1 1 d . . . . .
O3 O 0.98033(13) 0.57454(11) -0.10497(8) 0.0139(3) Uani 1 1 d . . . . .
O4 O 0.75610(14) 0.63410(12) -0.02569(9) 0.0180(4) Uani 1 1 d . . . . .
O5 O 1.07562(14) 0.68778(11) 0.02154(9) 0.0168(4) Uani 1 1 d . . . . .
O6 O 0.88502(14) 0.76201(12) 0.12974(9) 0.0197(4) Uani 1 1 d . . . . .
O7 O 1.08433(15) 0.69617(12) 0.17055(9) 0.0222(4) Uani 1 1 d . . . . .
O8 O 0.94669(14) 0.59278(11) 0.17909(8) 0.0164(3) Uani 1 1 d . . . . .
O9 O 0.73742(14) 0.64161(12) 0.13940(9) 0.0208(4) Uani 1 1 d . . . . .
O10 O 0.81382(16) 0.49200(12) 0.21389(9) 0.0224(4) Uani 1 1 d . . . . .
O11 O 0.83832(13) 0.48316(11) 0.05810(8) 0.0135(3) Uani 1 1 d . . . . .
O12 O 0.95644(13) 0.58386(11) 0.03507(8) 0.0126(3) Uani 1 1 d . . . . .
O13 O 0.85456(14) 0.46637(11) -0.08911(8) 0.0165(3) Uani 1 1 d . . . . .
O14 O 1.14207(15) 0.17839(12) 0.38432(9) 0.0216(4) Uani 1 1 d . . . . .
O15 O 0.92216(15) 0.24868(12) 0.44762(9) 0.0197(4) Uani 1 1 d . . . . .
O16 O 1.08319(14) 0.17923(12) 0.53364(9) 0.0176(4) Uani 1 1 d . . . . .
O17 O 0.88022(15) 0.26056(12) 0.62946(9) 0.0201(4) Uani 1 1 d . . . . .
O18 O 1.06560(15) 0.18909(12) 0.68630(9) 0.0229(4) Uani 1 1 d . . . . .
O19 O 0.92369(14) 0.09244(11) 0.68147(8) 0.0162(3) Uani 1 1 d . . . . .
O20 O 0.72406(14) 0.14649(12) 0.62874(9) 0.0202(4) Uani 1 1 d . . . . .
O21 O 0.78654(15) -0.00355(12) 0.70484(9) 0.0215(4) Uani 1 1 d . . . . .
O22 O 0.95598(13) 0.08299(11) 0.53596(8) 0.0126(3) Uani 1 1 d . . . . .
O23 O 0.83061(13) -0.01173(11) 0.54722(8) 0.0135(3) Uani 1 1 d . . . . .
O24 O 0.99962(13) 0.07529(11) 0.39441(8) 0.0138(3) Uani 1 1 d . . . . .
O25 O 0.76964(14) 0.14082(12) 0.46284(9) 0.0177(4) Uani 1 1 d . . . . .
O26 O 0.86856(14) -0.02667(11) 0.39754(9) 0.0171(4) Uani 1 1 d . . . . .
S1 S 0.83140(5) 0.90633(4) 0.04282(3) 0.01686(12) Uani 1 1 d . . . . .
S2 S 0.65003(5) 0.44211(4) 0.16647(3) 0.01645(12) Uani 1 1 d . . . . .
S3 S 0.83690(5) 0.40962(4) 0.54515(3) 0.01705(12) Uani 1 1 d . . . . .
S4 S 0.62978(5) -0.05952(4) 0.66254(3) 0.01780(12) Uani 1 1 d . . . . .
Mo1 Mo 1.02490(2) 0.66054(2) -0.05802(2) 0.01322(4) Uani 1 1 d . . . . .
Mo2 Mo 1.00720(2) 0.67035(2) 0.12011(2) 0.01361(5) Uani 1 1 d . . . . .
Mo3 Mo 0.85393(2) 0.54856(2) 0.14080(2) 0.01375(5) Uani 1 1 d . . . . .
Mo4 Mo 0.87362(2) 0.54034(2) -0.03260(2) 0.01142(4) Uani 1 1 d . . . . .
Mo5 Mo 1.04138(2) 0.15716(2) 0.44810(2) 0.01350(4) Uani 1 1 d . . . . .
Mo6 Mo 0.99738(2) 0.16572(2) 0.62776(2) 0.01383(5) Uani 1 1 d . . . . .
Mo7 Mo 0.83663(2) 0.05164(2) 0.63457(2) 0.01347(5) Uani 1 1 d . . . . .
Mo8 Mo 0.88251(2) 0.04431(2) 0.45933(2) 0.01157(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
C1 C2 1.385(3) . ?
C1 C6 1.396(3) . ?
C1 S1 1.778(2) . ?
C2 C3 1.388(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.398(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.470(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.394(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.371(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 S1 1.780(2) . ?
C13 C18 1.375(3) . ?
C13 C14 1.386(4) . ?
C13 S1 1.798(3) . ?
C14 C15 1.380(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(3) . ?
C19 C24 1.403(3) . ?
C19 S3 1.778(2) . ?
C20 C21 1.394(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.469(3) . ?
C25 C26 1.395(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.392(3) . ?
C26 S3 1.779(2) . ?
C27 C28 1.389(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(3) . ?
C31 C36 1.388(4) . ?
C31 S3 1.797(2) . ?
C32 C33 1.399(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.371(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(4) . ?
C37 C42 1.388(3) . ?
C37 S2 1.776(2) . ?
C38 C39 1.399(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.472(4) . ?
C43 C44 1.388(4) . ?
C43 C48 1.401(3) . ?
C44 C45 1.388(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.392(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.383(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.381(3) . ?
C47 H47A 0.9500 . ?
C48 S2 1.779(3) . ?
C49 C50 1.385(3) . ?
C49 C54 1.396(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.391(3) . ?
C50 S2 1.798(2) . ?
C51 C52 1.390(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.390(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(4) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.386(4) . ?
C55 C60 1.393(4) . ?
C55 S4 1.780(2) . ?
C56 C57 1.395(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.377(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.390(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(3) . ?
C59 H59A 0.9500 . ?
C60 C61 1.467(4) . ?
C61 C62 1.387(4) . ?
C61 C66 1.401(3) . ?
C62 C63 1.388(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.389(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.385(3) . ?
C65 H65A 0.9500 . ?
C66 S4 1.777(3) . ?
C67 C68 1.381(3) . ?
C67 C72 1.394(3) . ?
C67 S4 1.795(2) . ?
C68 C69 1.387(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.389(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.378(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.397(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
O1 Mo1 1.7072(17) . ?
O2 Mo1 1.7086(17) . ?
O3 Mo4 1.9496(16) . ?
O3 Mo1 2.0018(15) . ?
O3 Mo3 2.3242(16) 2_765 ?
O4 Mo4 1.6945(17) . ?
O5 Mo1 1.8942(15) . ?
O5 Mo2 1.9340(16) . ?
O6 Mo2 1.7082(17) . ?
O7 Mo2 1.6932(16) . ?
O8 Mo3 1.8950(16) . ?
O8 Mo2 1.9119(16) . ?
O9 Mo3 1.6992(18) . ?
O10 Mo3 1.7092(17) . ?
O11 Mo4 1.9481(15) . ?
O11 Mo3 2.0105(15) . ?
O11 Mo1 2.3420(17) 2_765 ?
O12 Mo4 2.1336(14) . ?
O12 Mo1 2.3110(16) . ?
O12 Mo3 2.3227(15) . ?
O12 Mo4 2.3684(16) 2_765 ?
O12 Mo2 2.5168(15) . ?
O13 Mo4 1.7569(16) . ?
O13 Mo2 2.2761(17) 2_765 ?
O14 Mo5 1.7081(17) . ?
O15 Mo5 1.7040(18) . ?
O16 Mo5 1.8969(16) . ?
O16 Mo6 1.9326(16) . ?
O17 Mo6 1.7115(18) . ?
O18 Mo6 1.6953(16) . ?
O19 Mo7 1.8903(16) . ?
O19 Mo6 1.9162(16) . ?
O20 Mo7 1.7020(18) . ?
O21 Mo7 1.7081(17) . ?
O22 Mo8 2.1297(14) . ?
O22 Mo7 2.3229(15) . ?
O22 Mo5 2.3299(15) . ?
O22 Mo8 2.3498(16) 2_756 ?
O22 Mo6 2.4984(15) . ?
O23 Mo8 1.9592(16) . ?
O23 Mo7 2.0097(15) . ?
O23 Mo5 2.3305(17) 2_756 ?
O24 Mo8 1.9518(16) . ?
O24 Mo5 1.9964(15) . ?
O24 Mo7 2.3292(16) 2_756 ?
O25 Mo8 1.6928(17) . ?
O26 Mo8 1.7558(16) . ?
O26 Mo6 2.2699(17) 2_756 ?
Mo1 Mo4 3.2133(3) . ?
Mo3 Mo4 3.2198(3) . ?
Mo5 Mo8 3.2146(3) . ?
Mo7 Mo8 3.2192(3) . ?

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
C2 C1 C6 123.4(2) . . ?
C2 C1 S1 124.6(2) . . ?
C6 C1 S1 111.54(18) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 129.0(2) . . ?
C1 C6 C7 112.7(2) . . ?
C8 C7 C12 118.3(2) . . ?
C8 C7 C6 129.2(2) . . ?
C12 C7 C6 112.4(2) . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 116.4(3) . . ?
C12 C11 H11A 121.8 . . ?
C10 C11 H11A 121.8 . . ?
C11 C12 C7 123.7(2) . . ?
C11 C12 S1 124.4(2) . . ?
C7 C12 S1 111.63(17) . . ?
C18 C13 C14 122.5(3) . . ?
C18 C13 S1 116.8(2) . . ?
C14 C13 S1 120.6(2) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C13 C18 C17 117.8(3) . . ?
C13 C18 H18A 121.1 . . ?
C17 C18 H18A 121.1 . . ?
C20 C19 C24 123.1(2) . . ?
C20 C19 S3 125.2(2) . . ?
C24 C19 S3 111.39(17) . . ?
C19 C20 C21 117.7(3) . . ?
C19 C20 H20A 121.1 . . ?
C21 C20 H20A 121.1 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C23 C24 C19 118.4(2) . . ?
C23 C24 C25 129.0(2) . . ?
C19 C24 C25 112.6(2) . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 C24 112.6(2) . . ?
C30 C25 C24 128.8(2) . . ?
C27 C26 C25 124.0(2) . . ?
C27 C26 S3 124.1(2) . . ?
C25 C26 S3 111.75(17) . . ?
C28 C27 C26 116.0(3) . . ?
C28 C27 H27A 122.0 . . ?
C26 C27 H27A 122.0 . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 118.4(3) . . ?
C29 C30 H30A 120.8 . . ?
C25 C30 H30A 120.8 . . ?
C32 C31 C36 122.5(2) . . ?
C32 C31 S3 116.8(2) . . ?
C36 C31 S3 120.7(2) . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 H32A 121.1 . . ?
C33 C32 H32A 121.1 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 H36A 120.6 . . ?
C31 C36 H36A 120.6 . . ?
C38 C37 C42 123.9(2) . . ?
C38 C37 S2 123.9(2) . . ?
C42 C37 S2 112.05(19) . . ?
C37 C38 C39 116.5(3) . . ?
C37 C38 H38A 121.8 . . ?
C39 C38 H38A 121.8 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C41 C40 C39 121.7(2) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C37 C42 C41 118.3(2) . . ?
C37 C42 C43 112.6(2) . . ?
C41 C42 C43 128.9(2) . . ?
C44 C43 C48 118.2(3) . . ?
C44 C43 C42 129.3(2) . . ?
C48 C43 C42 112.5(2) . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C48 C47 C46 117.1(3) . . ?
C48 C47 H47A 121.5 . . ?
C46 C47 H47A 121.5 . . ?
C47 C48 C43 123.5(3) . . ?
C47 C48 S2 124.9(2) . . ?
C43 C48 S2 111.51(19) . . ?
C50 C49 C54 117.9(2) . . ?
C50 C49 H49A 121.0 . . ?
C54 C49 H49A 121.0 . . ?
C49 C50 C51 123.2(2) . . ?
C49 C50 S2 116.82(19) . . ?
C51 C50 S2 120.00(19) . . ?
C52 C51 C50 117.6(2) . . ?
C52 C51 H51A 121.2 . . ?
C50 C51 H51A 121.2 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C54 C53 C52 120.8(2) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C49 120.1(2) . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
C56 C55 C60 123.8(2) . . ?
C56 C55 S4 124.1(2) . . ?
C60 C55 S4 111.53(19) . . ?
C55 C56 C57 116.7(3) . . ?
C55 C56 H56A 121.7 . . ?
C57 C56 H56A 121.7 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57A 119.6 . . ?
C56 C57 H57A 119.6 . . ?
C57 C58 C59 122.0(3) . . ?
C57 C58 H58A 119.0 . . ?
C59 C58 H58A 119.0 . . ?
C58 C59 C60 118.7(3) . . ?
C58 C59 H59A 120.7 . . ?
C60 C59 H59A 120.7 . . ?
C55 C60 C59 118.1(2) . . ?
C55 C60 C61 113.1(2) . . ?
C59 C60 C61 128.6(3) . . ?
C62 C61 C66 118.3(2) . . ?
C62 C61 C60 129.4(2) . . ?
C66 C61 C60 112.2(2) . . ?
C61 C62 C63 119.0(3) . . ?
C61 C62 H62A 120.5 . . ?
C63 C62 H62A 120.5 . . ?
C62 C63 C64 121.5(3) . . ?
C62 C63 H63A 119.3 . . ?
C64 C63 H63A 119.3 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C66 C65 C64 116.8(3) . . ?
C66 C65 H65A 121.6 . . ?
C64 C65 H65A 121.6 . . ?
C65 C66 C61 123.5(2) . . ?
C65 C66 S4 124.5(2) . . ?
C61 C66 S4 111.86(19) . . ?
C68 C67 C72 122.5(2) . . ?
C68 C67 S4 120.9(2) . . ?
C72 C67 S4 116.64(19) . . ?
C67 C68 C69 118.4(3) . . ?
C67 C68 H68A 120.8 . . ?
C69 C68 H68A 120.8 . . ?
C68 C69 C70 120.3(3) . . ?
C68 C69 H69A 119.9 . . ?
C70 C69 H69A 119.9 . . ?
C71 C70 C69 120.7(3) . . ?
C71 C70 H70A 119.7 . . ?
C69 C70 H70A 119.7 . . ?
C70 C71 C72 120.2(3) . . ?
C70 C71 H71A 119.9 . . ?
C72 C71 H71A 119.9 . . ?
C67 C72 C71 117.9(2) . . ?
C67 C72 H72A 121.0 . . ?
C71 C72 H72A 121.0 . . ?
Mo4 O3 Mo1 108.81(7) . . ?
Mo4 O3 Mo3 110.01(7) . 2_765 ?
Mo1 O3 Mo3 104.92(7) . 2_765 ?
Mo1 O5 Mo2 119.94(8) . . ?
Mo3 O8 Mo2 117.73(8) . . ?
Mo4 O11 Mo3 108.84(7) . . ?
Mo4 O11 Mo1 109.82(7) . 2_765 ?
Mo3 O11 Mo1 104.00(7) . 2_765 ?
Mo4 O12 Mo1 92.51(5) . . ?
Mo4 O12 Mo3 92.43(6) . . ?
Mo1 O12 Mo3 163.37(8) . . ?
Mo4 O12 Mo4 103.62(6) . 2_765 ?
Mo1 O12 Mo4 97.47(6) . 2_765 ?
Mo3 O12 Mo4 96.78(6) . 2_765 ?
Mo4 O12 Mo2 165.05(8) . . ?
Mo1 O12 Mo2 86.60(5) . . ?
Mo3 O12 Mo2 84.55(5) . . ?
Mo4 O12 Mo2 91.28(5) 2_765 . ?
Mo4 O13 Mo2 119.54(8) . 2_765 ?
Mo5 O16 Mo6 119.19(8) . . ?
Mo7 O19 Mo6 117.89(8) . . ?
Mo8 O22 Mo7 92.50(6) . . ?
Mo8 O22 Mo5 92.14(5) . . ?
Mo7 O22 Mo5 163.19(8) . . ?
Mo8 O22 Mo8 103.46(6) . 2_756 ?
Mo7 O22 Mo8 97.28(6) . 2_756 ?
Mo5 O22 Mo8 97.33(6) . 2_756 ?
Mo8 O22 Mo6 164.77(8) . . ?
Mo7 O22 Mo6 85.04(5) . . ?
Mo5 O22 Mo6 86.25(5) . . ?
Mo8 O22 Mo6 91.76(5) 2_756 . ?
Mo8 O23 Mo7 108.40(7) . . ?
Mo8 O23 Mo5 109.69(7) . 2_756 ?
Mo7 O23 Mo5 104.23(7) . 2_756 ?
Mo8 O24 Mo5 109.01(7) . . ?
Mo8 O24 Mo7 109.71(7) . 2_756 ?
Mo5 O24 Mo7 104.71(7) . 2_756 ?
Mo8 O26 Mo6 119.21(8) . 2_756 ?
C1 S1 C12 91.25(12) . . ?
C1 S1 C13 105.58(11) . . ?
C12 S1 C13 104.21(12) . . ?
C37 S2 C48 91.27(12) . . ?
C37 S2 C50 103.12(11) . . ?
C48 S2 C50 102.57(11) . . ?
C19 S3 C26 91.37(12) . . ?
C19 S3 C31 104.75(12) . . ?
C26 S3 C31 104.66(12) . . ?
C66 S4 C55 91.27(12) . . ?
C66 S4 C67 103.16(12) . . ?
C55 S4 C67 104.61(12) . . ?
O1 Mo1 O2 104.14(8) . . ?
O1 Mo1 O5 98.65(8) . . ?
O2 Mo1 O5 101.78(8) . . ?
O1 Mo1 O3 102.99(7) . . ?
O2 Mo1 O3 95.92(7) . . ?
O5 Mo1 O3 147.67(7) . . ?
O1 Mo1 O12 159.15(7) . . ?
O2 Mo1 O12 96.68(7) . . ?
O5 Mo1 O12 77.82(6) . . ?
O3 Mo1 O12 73.39(6) . . ?
O1 Mo1 O11 87.37(7) . 2_765 ?
O2 Mo1 O11 164.57(7) . 2_765 ?
O5 Mo1 O11 86.30(6) . 2_765 ?
O3 Mo1 O11 71.15(6) . 2_765 ?
O12 Mo1 O11 71.96(5) . 2_765 ?
O1 Mo1 Mo4 138.04(6) . . ?
O2 Mo1 Mo4 86.02(6) . . ?
O5 Mo1 Mo4 119.31(5) . . ?
O3 Mo1 Mo4 35.05(4) . . ?
O12 Mo1 Mo4 41.56(4) . . ?
O11 Mo1 Mo4 78.56(4) 2_765 . ?
O7 Mo2 O6 104.70(8) . . ?
O7 Mo2 O8 104.88(8) . . ?
O6 Mo2 O8 97.21(8) . . ?
O7 Mo2 O5 102.88(8) . . ?
O6 Mo2 O5 98.59(8) . . ?
O8 Mo2 O5 143.21(7) . . ?
O7 Mo2 O13 91.02(7) . 2_765 ?
O6 Mo2 O13 164.26(7) . 2_765 ?
O8 Mo2 O13 77.66(7) . 2_765 ?
O5 Mo2 O13 78.19(7) . 2_765 ?
O7 Mo2 O12 159.52(7) . . ?
O6 Mo2 O12 95.73(7) . . ?
O8 Mo2 O12 73.43(6) . . ?
O5 Mo2 O12 72.09(6) . . ?
O13 Mo2 O12 68.57(5) 2_765 . ?
O9 Mo3 O10 104.34(9) . . ?
O9 Mo3 O8 102.89(8) . . ?
O10 Mo3 O8 100.09(7) . . ?
O9 Mo3 O11 95.88(7) . . ?
O10 Mo3 O11 101.26(7) . . ?
O8 Mo3 O11 146.97(7) . . ?
O9 Mo3 O12 93.25(7) . . ?
O10 Mo3 O12 162.13(8) . . ?
O8 Mo3 O12 78.59(6) . . ?
O11 Mo3 O12 73.38(6) . . ?
O9 Mo3 O3 162.70(7) . 2_765 ?
O10 Mo3 O3 89.94(7) . 2_765 ?
O8 Mo3 O3 83.75(6) . 2_765 ?
O11 Mo3 O3 71.39(6) . 2_765 ?
O12 Mo3 O3 72.19(6) . 2_765 ?
O9 Mo3 Mo4 84.42(6) . . ?
O10 Mo3 Mo4 136.14(6) . . ?
O8 Mo3 Mo4 120.05(5) . . ?
O11 Mo3 Mo4 34.93(4) . . ?
O12 Mo3 Mo4 41.46(4) . . ?
O3 Mo3 Mo4 78.47(4) 2_765 . ?
O4 Mo4 O13 104.76(8) . . ?
O4 Mo4 O11 101.25(8) . . ?
O13 Mo4 O11 95.66(7) . . ?
O4 Mo4 O3 101.09(8) . . ?
O13 Mo4 O3 97.34(7) . . ?
O11 Mo4 O3 150.28(7) . . ?
O4 Mo4 O12 98.32(7) . . ?
O13 Mo4 O12 156.91(7) . . ?
O11 Mo4 O12 79.03(6) . . ?
O3 Mo4 O12 78.56(6) . . ?
O4 Mo4 O12 174.70(7) . 2_765 ?
O13 Mo4 O12 80.55(6) . 2_765 ?
O11 Mo4 O12 77.91(6) . 2_765 ?
O3 Mo4 O12 78.03(6) . 2_765 ?
O12 Mo4 O12 76.38(6) . 2_765 ?
O4 Mo4 Mo1 89.88(6) . . ?
O13 Mo4 Mo1 133.47(5) . . ?
O11 Mo4 Mo1 124.94(4) . . ?
O3 Mo4 Mo1 36.14(4) . . ?
O12 Mo4 Mo1 45.93(4) . . ?
O12 Mo4 Mo1 86.40(4) 2_765 . ?
O4 Mo4 Mo3 90.36(6) . . ?
O13 Mo4 Mo3 131.88(5) . . ?
O11 Mo4 Mo3 36.22(4) . . ?
O3 Mo4 Mo3 124.64(4) . . ?
O12 Mo4 Mo3 46.11(4) . . ?
O12 Mo4 Mo3 85.93(4) 2_765 . ?
Mo1 Mo4 Mo3 90.912(7) . . ?
O15 Mo5 O14 104.08(8) . . ?
O15 Mo5 O16 101.98(8) . . ?
O14 Mo5 O16 99.10(8) . . ?
O15 Mo5 O24 95.94(7) . . ?
O14 Mo5 O24 103.13(7) . . ?
O16 Mo5 O24 147.00(7) . . ?
O15 Mo5 O22 95.48(7) . . ?
O14 Mo5 O22 160.41(7) . . ?
O16 Mo5 O22 77.50(6) . . ?
O24 Mo5 O22 73.36(6) . . ?
O15 Mo5 O23 164.02(7) . 2_756 ?
O14 Mo5 O23 88.59(7) . 2_756 ?
O16 Mo5 O23 85.26(6) . 2_756 ?
O24 Mo5 O23 71.34(6) . 2_756 ?
O22 Mo5 O23 71.96(6) . 2_756 ?
O15 Mo5 Mo8 85.52(6) . . ?
O14 Mo5 Mo8 138.16(6) . . ?
O16 Mo5 Mo8 118.92(5) . . ?
O24 Mo5 Mo8 35.03(4) . . ?
O22 Mo5 Mo8 41.45(4) . . ?
O23 Mo5 Mo8 78.52(4) 2_756 . ?
O18 Mo6 O17 104.71(9) . . ?
O18 Mo6 O19 104.56(8) . . ?
O17 Mo6 O19 97.56(8) . . ?
O18 Mo6 O16 102.70(8) . . ?
O17 Mo6 O16 98.31(8) . . ?
O19 Mo6 O16 143.64(7) . . ?
O18 Mo6 O26 91.67(7) . 2_756 ?
O17 Mo6 O26 163.62(7) . 2_756 ?
O19 Mo6 O26 78.00(7) . 2_756 ?
O16 Mo6 O26 77.60(7) . 2_756 ?
O18 Mo6 O22 160.15(7) . . ?
O17 Mo6 O22 95.11(7) . . ?
O19 Mo6 O22 73.42(6) . . ?
O16 Mo6 O22 72.75(6) . . ?
O26 Mo6 O22 68.52(5) 2_756 . ?
O20 Mo7 O21 104.32(9) . . ?
O20 Mo7 O19 103.01(8) . . ?
O21 Mo7 O19 99.15(7) . . ?
O20 Mo7 O23 95.88(7) . . ?
O21 Mo7 O23 101.95(7) . . ?
O19 Mo7 O23 147.11(7) . . ?
O20 Mo7 O22 94.52(7) . . ?
O21 Mo7 O22 161.04(8) . . ?
O19 Mo7 O22 78.26(6) . . ?
O23 Mo7 O22 73.58(6) . . ?
O20 Mo7 O24 163.18(7) . 2_756 ?
O21 Mo7 O24 89.19(7) . 2_756 ?
O19 Mo7 O24 84.29(6) . 2_756 ?
O23 Mo7 O24 71.16(6) . 2_756 ?
O22 Mo7 O24 71.89(6) . 2_756 ?
O20 Mo7 Mo8 85.02(6) . . ?
O21 Mo7 Mo8 137.22(6) . . ?
O19 Mo7 Mo8 119.63(5) . . ?
O23 Mo7 Mo8 35.27(4) . . ?
O22 Mo7 Mo8 41.37(4) . . ?
O24 Mo7 Mo8 78.22(4) 2_756 . ?
O25 Mo8 O26 105.47(8) . . ?
O25 Mo8 O24 101.19(8) . . ?
O26 Mo8 O24 97.14(7) . . ?
O25 Mo8 O23 100.35(7) . . ?
O26 Mo8 O23 95.68(7) . . ?
O24 Mo8 O23 150.93(6) . . ?
O25 Mo8 O22 97.49(7) . . ?
O26 Mo8 O22 157.02(7) . . ?
O24 Mo8 O22 78.94(6) . . ?
O23 Mo8 O22 79.10(6) . . ?
O25 Mo8 O22 174.02(7) . 2_756 ?
O26 Mo8 O22 80.49(7) . 2_756 ?
O24 Mo8 O22 78.22(6) . 2_756 ?
O23 Mo8 O22 78.32(6) . 2_756 ?
O22 Mo8 O22 76.54(6) . 2_756 ?
O25 Mo8 Mo5 89.65(6) . . ?
O26 Mo8 Mo5 133.09(6) . . ?
O24 Mo8 Mo5 35.95(4) . . ?
O23 Mo8 Mo5 125.49(4) . . ?
O22 Mo8 Mo5 46.41(4) . . ?
O22 Mo8 Mo5 86.47(4) 2_756 . ?
O25 Mo8 Mo7 89.14(6) . . ?
O26 Mo8 Mo7 131.99(6) . . ?
O24 Mo8 Mo7 125.05(4) . . ?
O23 Mo8 Mo7 36.32(4) . . ?
O22 Mo8 Mo7 46.13(4) . . ?
O22 Mo8 Mo7 86.42(4) 2_756 . ?
Mo5 Mo8 Mo7 91.353(7) . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.137


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

