# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PB42_UV2
_database_code_depnum_ccdc_archive 'CCDC 2012299'
loop_
_audit_author_name
_audit_author_address
'Remi Dessapt'
;University of Nantes, CNRS
France
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H14 F12 Mo4 N4 O15 S4'
_chemical_formula_moiety         'C50 H14 F12 Mo4 N4 O15 S4'
_chemical_formula_weight         1650.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.2122
_cell_length_b                   11.2891
_cell_length_c                   26.6800
_cell_angle_alpha                86.5700
_cell_angle_beta                 86.8060
_cell_angle_gamma                85.0870
_cell_volume                     3055.0836
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34443
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.62
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604.00
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            50688
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14004
_reflns_number_gt                10818
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.2193
_refine_ls_number_restraints     26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14004
_refine_ls_number_parameters     739
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1169P)²+24.0508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.32963(6) 0.53701(5) 0.51319(2) 0.02699(16) Uani 1 1 d . . . . .
Mo2 Mo 0.42403(6) 0.25997(5) 0.50207(2) 0.02937(17) Uani 1 1 d . . . . .
Mo3 Mo 0.53940(6) 0.33238(6) 0.38955(2) 0.03059(17) Uani 1 1 d . . . . .
Mo4 Mo 0.44750(7) 0.61107(6) 0.40176(2) 0.03139(17) Uani 1 1 d . . . . .
S3A S -0.1537(3) 0.2151(3) 0.19750(9) 0.0450(9) Uani 0.731(5) 1 d . . P A 1
S4A S -0.2410(4) 0.4641(4) 0.02020(12) 0.0590(10) Uani 0.731(5) 1 d . . P A 1
F7A F 0.2184(13) 0.0015(12) 0.0903(5) 0.111(4) Uiso 0.731(5) 1 d . . P A 1
F8A F 0.3273(12) 0.1470(11) 0.1097(4) 0.095(3) Uiso 0.731(5) 1 d . . P A 1
F9A F 0.276(3) 0.002(2) 0.0184(10) 0.223(10) Uiso 0.731(5) 1 d . . P A 1
F10A F 0.400(2) 0.1185(18) 0.0056(7) 0.161(6) Uiso 0.731(5) 1 d . . P A 1
F11A F 0.0973(16) 0.0910(14) -0.0296(6) 0.119(5) Uiso 0.731(5) 1 d . . P A 1
F12A F 0.1795(11) 0.2478(9) -0.0433(4) 0.074(3) Uiso 0.731(5) 1 d . . P A 1
C23A C 0.1025(12) 0.1919(11) 0.0819(4) 0.045(3) Uiso 0.731(5) 1 d D . P A 1
C24A C 0.2411(14) 0.1269(13) 0.0788(5) 0.062(4) Uiso 0.731(5) 1 d D . P A 1
C25A C 0.2803(14) 0.1291(13) 0.0231(5) 0.056(3) Uiso 0.731(5) 1 d D . P A 1
C26A C 0.1560(13) 0.1749(12) -0.0045(5) 0.048(3) Uiso 0.731(5) 1 d D . P A 1
C27A C 0.0616(13) 0.2279(10) 0.0347(4) 0.034(2) Uiso 0.731(5) 1 d D . P A 1
C28A C -0.0971(12) 0.1766(11) 0.1383(5) 0.043(3) Uiso 0.731(5) 1 d . . P A 1
C29A C 0.0212(17) 0.2077(13) 0.1297(5) 0.047(4) Uiso 0.731(5) 1 d . . P A 1
C30A C 0.0817(14) 0.2536(11) 0.1716(5) 0.033(3) Uiso 0.731(5) 1 d . . P A 1
C32A C -0.1903(18) 0.1292(16) 0.1058(6) 0.066(4) Uiso 0.731(5) 1 d . . P A 1
C39A C -0.0945(11) 0.4066(10) 0.0435(4) 0.039(2) Uiso 0.731(5) 1 d . . P A 1
C40A C -0.0592(12) 0.3026(11) 0.0218(4) 0.035(2) Uiso 0.731(5) 1 d . . P A 1
C41A C -0.1519(18) 0.2754(15) -0.0132(6) 0.054(4) Uiso 0.731(5) 1 d . . P A 1
C42A C -0.2527(17) 0.3512(16) -0.0177(6) 0.064(4) Uiso 0.731(5) 1 d . . P A 1
C43A C -0.0254(14) 0.4719(11) 0.0806(5) 0.044(3) Uiso 0.731(5) 1 d . . P A 1
C44A C -0.374(2) 0.348(2) -0.0484(9) 0.095(6) Uiso 0.731(5) 1 d . . P A 1
S3B S -0.1423(14) 0.3057(13) 0.1803(5) 0.082(4) Uiso 0.269(5) 1 d . . P A 2
S4B S -0.288(2) 0.3114(17) 0.0619(7) 0.118(6) Uiso 0.269(5) 1 d . . P A 2
F7B F 0.280(3) 0.062(3) 0.1101(11) 0.083(8) Uiso 0.269(5) 1 d . . P A 2
F8B F 0.345(4) 0.277(3) 0.0665(14) 0.115(11) Uiso 0.269(5) 1 d . . P A 2
F9B F 0.354(2) 0.0371(18) 0.0064(7) 0.045(4) Uiso 0.269(5) 1 d . . P A 2
F10B F 0.3646(19) 0.2295(18) 0.0172(7) 0.041(4) Uiso 0.269(5) 1 d . . P A 2
F11B F 0.146(3) 0.074(2) -0.0220(9) 0.053(6) Uiso 0.269(5) 1 d . . P A 2
F12B F 0.235(2) 0.2712(17) -0.0327(7) 0.046(4) Uiso 0.269(5) 1 d . . P A 2
C23B C 0.159(3) 0.208(3) 0.0836(11) 0.045(8) Uiso 0.269(5) 1 d D . P A 2
C24B C 0.308(3) 0.202(3) 0.0799(11) 0.045(7) Uiso 0.269(5) 1 d D . P A 2
C25B C 0.339(4) 0.187(4) 0.0230(12) 0.063(12) Uiso 0.269(5) 1 d D . P A 2
C26B C 0.210(3) 0.177(3) -0.0019(11) 0.043(8) Uiso 0.269(5) 1 d D . P A 2
C27B C 0.106(3) 0.206(3) 0.0382(9) 0.040(8) Uiso 0.269(5) 1 d D . P A 2
C28B C -0.079(6) 0.234(5) 0.124(2) 0.083(14) Uiso 0.269(5) 1 d . . P A 2
C29B C 0.067(3) 0.216(2) 0.1283(11) 0.026(6) Uiso 0.269(5) 1 d . . P A 2
C30B C 0.122(4) 0.262(3) 0.1740(12) 0.033(8) Uiso 0.269(5) 1 d . . P A 2
C32B C -0.136(4) 0.101(3) 0.1115(14) 0.049(8) Uiso 0.269(5) 1 d . . P A 2
C39B C -0.115(6) 0.303(6) 0.077(2) 0.102(18) Uiso 0.269(5) 1 d . . P A 2
C40B C -0.019(3) 0.258(3) 0.0265(11) 0.034(6) Uiso 0.269(5) 1 d . . P A 2
C41B C -0.116(3) 0.241(3) -0.0125(9) 0.022(5) Uiso 0.269(5) 1 d . . P A 2
C42B C -0.240(6) 0.295(5) -0.0113(19) 0.072(12) Uiso 0.269(5) 1 d . . P A 2
C44B C -0.357(5) 0.278(4) -0.0464(17) 0.066(11) Uiso 0.269(5) 1 d . . P A 2
C43B C -0.083(6) 0.462(5) 0.072(2) 0.086(15) Uiso 0.269(5) 1 d . . P A 2
S1A S -0.0992(2) 0.7151(2) 0.40340(10) 0.0304(7) Uani 0.720(5) 1 d . . P B 1
S2A S -0.3632(3) 0.9532(4) 0.22079(12) 0.0544(10) Uani 0.720(5) 1 d D . P B 1
F1A F 0.2307(10) 0.5981(8) 0.2586(3) 0.059(2) Uiso 0.720(5) 1 d . . P B 1
F2A F 0.3000(7) 0.7634(6) 0.2751(3) 0.0476(17) Uiso 0.720(5) 1 d . . P B 1
F3A F 0.3098(10) 0.6659(10) 0.1704(4) 0.069(3) Uiso 0.720(5) 1 d . . P B 1
F4A F 0.261(3) 0.843(2) 0.1820(10) 0.195(10) Uiso 0.720(5) 1 d . . P B 1
F5A F 0.0616(9) 0.6448(8) 0.1625(4) 0.071(2) Uiso 0.720(5) 1 d . . P B 1
F6A F 0.0692(12) 0.8218(11) 0.1385(4) 0.077(3) Uiso 0.720(5) 1 d . . P B 1
N1A N 0.1725(10) 0.9165(9) 0.5367(4) 0.029(2) Uiso 0.720(5) 1 d . . P B 1
C1A C 0.0628(14) 0.7567(12) 0.2651(5) 0.038(3) Uiso 0.720(5) 1 d . . P B 1
C2A C 0.2018(16) 0.7162(13) 0.2497(5) 0.042(3) Uiso 0.720(5) 1 d . . P B 1
C3A C 0.204(5) 0.706(4) 0.1882(18) 0.192(17) Uiso 0.720(5) 1 d . . P B 1
C5A C -0.0078(13) 0.7844(12) 0.2228(5) 0.038(3) Uiso 0.720(5) 1 d . . P B 1
C6A C -0.0871(10) 0.7041(9) 0.3397(4) 0.030(2) Uiso 0.720(5) 1 d . . P B 1
C7A C 0.0263(13) 0.7535(11) 0.3192(5) 0.032(3) Uiso 0.720(5) 1 d . . P B 1
C8A C 0.0989(12) 0.8009(11) 0.3552(5) 0.032(3) Uiso 0.720(5) 1 d . . P B 1
C9A C 0.0446(12) 0.7878(10) 0.4033(6) 0.031(3) Uiso 0.720(5) 1 d . . P B 1
C10A C -0.1932(18) 0.6514(16) 0.3110(7) 0.056(5) Uiso 0.720(5) 1 d . . P B 1
C11A C 0.0939(10) 0.8287(8) 0.4496(4) 0.023(2) Uiso 0.720(5) 1 d . . P B 1
C12A C 0.2132(10) 0.8785(9) 0.4498(5) 0.025(2) Uiso 0.720(5) 1 d . . P B 1
C13A C 0.2513(10) 0.9234(9) 0.4939(4) 0.025(2) Uiso 0.720(5) 1 d . . P B 1
C14A C 0.0592(12) 0.8651(10) 0.5381(5) 0.034(3) Uiso 0.720(5) 1 d . . P B 1
C15A C 0.0145(12) 0.8208(10) 0.4953(5) 0.032(2) Uiso 0.720(5) 1 d . . P B 1
C16A C 0.2131(14) 0.9657(13) 0.5820(5) 0.036(3) Uiso 0.720(5) 1 d . . P B 1
C17A C -0.2105(10) 0.9157(9) 0.2454(4) 0.039(2) Uiso 0.720(5) 1 d D . P B 1
C18A C -0.1434(12) 0.8346(11) 0.2162(4) 0.036(3) Uiso 0.720(5) 1 d D . P B 1
C19A C -0.2141(13) 0.8117(14) 0.1740(5) 0.050(4) Uiso 0.720(5) 1 d D . P B 1
C20A C -0.3337(13) 0.8604(13) 0.1720(5) 0.056(3) Uiso 0.720(5) 1 d D . P B 1
C21A C -0.1756(13) 0.9736(11) 0.2914(4) 0.045(3) Uiso 0.720(5) 1 d D . P B 1
C22A C -0.4301(17) 0.8521(16) 0.1312(6) 0.074(4) Uiso 0.720(5) 1 d D . P B 1
S1B S -0.1225(14) 0.8086(13) 0.3731(5) 0.089(4) Uiso 0.280(5) 1 d . . P B 2
S2B S -0.3232(19) 0.8492(17) 0.2644(7) 0.120(6) Uiso 0.280(5) 1 d D . P B 2
F1B F 0.298(3) 0.586(3) 0.2624(11) 0.087(8) Uiso 0.280(5) 1 d . . P B 2
F2B F 0.307(4) 0.781(4) 0.2441(17) 0.132(13) Uiso 0.280(5) 1 d . . P B 2
F3B F 0.291(3) 0.715(3) 0.1570(12) 0.085(8) Uiso 0.280(5) 1 d . . P B 2
F4B F 0.2645(11) 0.8609(10) 0.1886(4) 0.006(2) Uiso 0.280(5) 1 d . . P B 2
F5B F 0.031(3) 0.704(3) 0.1341(12) 0.100(9) Uiso 0.280(5) 1 d . . P B 2
F6B F 0.053(2) 0.866(2) 0.1381(9) 0.054(6) Uiso 0.280(5) 1 d . . P B 2
N1B N 0.157(4) 0.900(3) 0.5235(14) 0.053(9) Uiso 0.280(5) 1 d . . P B 2
C1B C 0.108(5) 0.729(4) 0.2621(16) 0.055(10) Uiso 0.280(5) 1 d . . P B 2
C2B C 0.242(5) 0.687(4) 0.2426(17) 0.061(12) Uiso 0.280(5) 1 d . . P B 2
C3B C 0.2208(15) 0.7480(14) 0.1955(6) 0.000(3) Uiso 0.280(5) 1 d . . P B 2
C5B C 0.028(6) 0.743(5) 0.228(2) 0.080(14) Uiso 0.280(5) 1 d . . P B 2
C6B C -0.094(4) 0.743(4) 0.3135(16) 0.059(9) Uiso 0.280(5) 1 d . . P B 2
C7B C 0.044(6) 0.743(6) 0.304(3) 0.087(19) Uiso 0.280(5) 1 d . . P B 2
C8B C 0.122(4) 0.769(4) 0.3448(17) 0.060(11) Uiso 0.280(5) 1 d . . P B 2
C9B C 0.038(5) 0.791(4) 0.387(2) 0.066(15) Uiso 0.280(5) 1 d . . P B 2
C10B C -0.170(3) 0.632(2) 0.3196(11) 0.020(6) Uiso 0.280(5) 1 d . . P B 2
C11B C 0.074(3) 0.826(3) 0.4323(15) 0.039(7) Uiso 0.280(5) 1 d . . P B 2
C12B C 0.202(4) 0.863(4) 0.4340(17) 0.053(11) Uiso 0.280(5) 1 d . . P B 2
C13B C 0.233(3) 0.902(3) 0.4794(15) 0.038(7) Uiso 0.280(5) 1 d . . P B 2
C14B C 0.037(4) 0.853(4) 0.5225(18) 0.050(9) Uiso 0.280(5) 1 d . . P B 2
C15B C -0.013(5) 0.812(4) 0.477(2) 0.072(13) Uiso 0.280(5) 1 d . . P B 2
C16B C 0.212(6) 0.929(5) 0.579(2) 0.078(18) Uiso 0.280(5) 1 d . . P B 2
C17B C -0.151(3) 0.842(4) 0.2638(16) 0.106(18) Uiso 0.280(5) 1 d D . P B 2
C18B C -0.106(4) 0.797(4) 0.2189(12) 0.055(9) Uiso 0.280(5) 1 d D . P B 2
C19B C -0.190(3) 0.779(3) 0.1786(10) 0.030(6) Uiso 0.280(5) 1 d D . P B 2
C20B C -0.301(7) 0.838(11) 0.1990(12) 0.23(6) Uiso 0.280(5) 1 d D . P B 2
C21B C -0.098(5) 0.960(4) 0.2717(18) 0.075(12) Uiso 0.280(5) 1 d D . P B 2
C22B C -0.410(10) 0.903(11) 0.170(4) 0.23(5) Uiso 0.280(5) 1 d D . P B 2
O1 O 0.3679(5) 0.3852(4) 0.55006(18) 0.0308(10) Uani 1 1 d . . . . .
O2 O 0.4560(5) 0.4424(4) 0.45974(17) 0.0282(10) Uani 1 1 d . . . . .
O3 O 0.1835(5) 0.5180(5) 0.49114(19) 0.0358(12) Uani 1 1 d . . . . .
O4 O 0.2895(5) 0.6216(4) 0.56587(18) 0.0306(10) Uani 1 1 d . . . . .
O5 O 0.3883(5) 0.6682(4) 0.46915(18) 0.0294(10) Uani 1 1 d . . . . .
O6 O 0.5356(5) 0.2174(4) 0.44535(19) 0.0314(11) Uani 1 1 d . . . . .
O7 O 0.2745(5) 0.2463(5) 0.4795(2) 0.0368(12) Uani 1 1 d . . . . .
O8 O 0.4511(6) 0.1367(5) 0.5407(2) 0.0390(12) Uani 1 1 d . . . . .
O9 O 0.3885(5) 0.3167(5) 0.3689(2) 0.0371(12) Uani 1 1 d . . . . .
O10 O 0.6465(5) 0.2589(5) 0.3479(2) 0.0368(12) Uani 1 1 d . . . . .
O11 O 0.5582(5) 0.4955(4) 0.36735(18) 0.0330(11) Uani 1 1 d . . . . .
O12 O 0.2993(6) 0.5858(5) 0.3822(2) 0.0402(13) Uani 1 1 d . . . . .
O13 O 0.4839(6) 0.7402(5) 0.37023(19) 0.0399(13) Uani 1 1 d . . . . .
O14 O 0.1054(7) 0.1196(6) 0.3630(3) 0.0553(16) Uani 1 1 d . . . . .
O15 O 0.3967(10) 0.3087(9) 0.2038(4) 0.094(3) Uiso 1 1 d . . . . .
N2 N 0.0397(6) 0.3867(5) 0.3550(2) 0.0324(13) Uani 1 1 d . . . . .
N3 N 0.3119(7) 0.0625(6) 0.3328(3) 0.0393(15) Uani 1 1 d . . . . .
N4 N 0.5482(9) 0.4401(8) 0.2052(4) 0.065(2) Uiso 1 1 d . . . . .
C4A C 0.0817(12) 0.7536(11) 0.1773(5) 0.068(3) Uiso 1 1 d . . . . .
C31 C -0.0037(9) 0.2692(8) 0.2104(3) 0.0452(19) Uiso 1 1 d . . . . .
C33 C 0.0116(8) 0.3131(7) 0.2605(3) 0.0375(17) Uani 1 1 d . . . . .
C34 C 0.1244(8) 0.3589(7) 0.2726(3) 0.0401(18) Uani 1 1 d . . . . .
H34 H 0.194463 0.365815 0.247939 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1374(8) 0.3949(7) 0.3201(3) 0.0352(16) Uani 1 1 d . . . . .
H35 H 0.216669 0.426040 0.328128 0.042 Uiso 1 1 calc R U . . .
C36 C -0.0719(7) 0.3436(7) 0.3440(3) 0.0350(16) Uani 1 1 d . . . . .
H36 H -0.140175 0.337875 0.369482 0.042 Uiso 1 1 calc R U . . .
C37 C -0.0916(8) 0.3072(7) 0.2973(3) 0.0397(17) Uani 1 1 d . . . . .
H37 H -0.172900 0.278778 0.289910 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0624(8) 0.4188(7) 0.4074(3) 0.0351(16) Uani 1 1 d . . . . .
H38A H 0.098528 0.496716 0.406178 0.042 Uiso 1 1 calc R U . . .
H38B H 0.124805 0.358541 0.422822 0.042 Uiso 1 1 calc R U . . .
H38C H -0.021163 0.422286 0.427340 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2233(9) 0.0992(7) 0.3681(3) 0.0430(19) Uani 1 1 d . . . . .
H45 H 0.254602 0.110465 0.400246 0.052 Uiso 1 1 calc R U . . .
C46 C 0.4504(9) 0.0398(8) 0.3430(4) 0.051(2) Uani 1 1 d . . . . .
H46A H 0.479025 -0.043711 0.337555 0.062 Uiso 1 1 calc R U . . .
H46B H 0.463178 0.056392 0.377971 0.062 Uiso 1 1 calc R U . . .
H46C H 0.502360 0.091458 0.320412 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2747(11) 0.0553(9) 0.2820(4) 0.056(2) Uani 1 1 d . . . . .
H47A H 0.178623 0.065532 0.280941 0.067 Uiso 1 1 calc R U . . .
H47B H 0.306728 -0.022731 0.269829 0.067 Uiso 1 1 calc R U . . .
H47C H 0.313443 0.118033 0.260529 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4692(15) 0.3674(14) 0.2290(6) 0.090(4) Uiso 1 1 d . . . . .
C49 C 0.6269(15) 0.5100(14) 0.2362(6) 0.092(4) Uiso 1 1 d . . . . .
C50 C 0.5700(17) 0.4508(15) 0.1527(7) 0.106(5) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O3 1.670(5) . ?
Mo1 O4 1.756(5) . ?
Mo1 O1 1.945(5) . ?
Mo1 O5 1.949(5) . ?
Mo1 O2 2.140(5) . ?
Mo1 O2 2.378(5) 2_666 ?
Mo1 Mo2 3.2189(8) . ?
Mo2 O8 1.694(5) . ?
Mo2 O7 1.695(5) . ?
Mo2 O6 1.903(5) . ?
Mo2 O1 1.991(5) . ?
Mo2 O2 2.327(5) . ?
Mo2 O5 2.329(5) 2_666 ?
Mo3 O9 1.693(5) . ?
Mo3 O10 1.715(5) . ?
Mo3 O6 1.916(5) . ?
Mo3 O11 1.922(5) . ?
Mo3 O4 2.280(5) 2_666 ?
Mo3 O2 2.386(5) . ?
Mo4 O12 1.680(6) . ?
Mo4 O13 1.697(5) . ?
Mo4 O11 1.897(5) . ?
Mo4 O5 1.991(5) . ?
Mo4 O1 2.345(5) 2_666 ?
Mo4 O2 2.379(5) . ?
S3A C28A 1.720(12) . ?
S3A C31 1.755(10) . ?
S4A C42A 1.689(18) . ?
S4A C39A 1.714(12) . ?
F7A C24A 1.47(2) . ?
F8A C24A 1.283(18) . ?
F9A C25A 1.45(3) . ?
F10A C25A 1.28(2) . ?
F11A C26A 1.39(2) . ?
F12A C26A 1.308(16) . ?
C23A C27A 1.377(13) . ?
C23A C29A 1.494(19) . ?
C23A C24A 1.537(14) . ?
C24A C25A 1.517(15) . ?
C25A C26A 1.538(14) . ?
C26A C27A 1.497(14) . ?
C27A C40A 1.478(16) . ?
C28A C29A 1.29(2) . ?
C28A C32A 1.48(2) . ?
C29A C30A 1.450(19) . ?
C30A C31 1.325(15) . ?
C39A C40A 1.351(16) . ?
C39A C43A 1.509(18) . ?
C40A C41A 1.432(19) . ?
C41A C42A 1.29(3) . ?
C42A C44A 1.53(3) . ?
S3B C31 1.675(16) . ?
S3B C28B 1.82(6) . ?
S4B C39B 1.84(6) . ?
S4B C42B 2.00(5) . ?
F7B C24B 1.78(4) . ?
F8B C24B 0.99(4) . ?
F8B F10B 1.45(4) . ?
F8B C25B 1.59(5) . ?
F9B C25B 1.77(4) . ?
F10B C25B 0.58(4) . ?
F10B C24B 1.76(4) . ?
F10B C26B 1.84(4) . ?
F11B C26B 1.52(4) . ?
F12B C26B 1.34(4) . ?
C23B C27B 1.354(19) . ?
C23B C29B 1.48(4) . ?
C23B C24B 1.515(19) . ?
C24B C25B 1.552(19) . ?
C25B C26B 1.526(19) . ?
C26B C27B 1.492(19) . ?
C27B C40B 1.40(4) . ?
C28B C39B 1.47(8) . ?
C28B C29B 1.50(6) . ?
C28B C32B 1.72(7) . ?
C29B C30B 1.51(4) . ?
C30B C31 1.57(4) . ?
C39B C40B 1.70(7) . ?
C39B C43B 1.84(8) . ?
C40B C41B 1.51(4) . ?
C41B C42B 1.35(6) . ?
C42B C44B 1.58(7) . ?
S1A C6A 1.708(11) . ?
S1A C9A 1.742(13) . ?
S2A C20A 1.717(12) . ?
S2A C17A 1.735(10) . ?
F1A C2A 1.350(17) . ?
F2A C2A 1.399(16) . ?
F3A C3A 1.22(5) . ?
F4A C3A 1.69(5) . ?
F5A C4A 1.348(15) . ?
F5A C3A 1.84(5) . ?
F6A C4A 1.260(16) . ?
N1A C14A 1.335(17) . ?
N1A C13A 1.362(14) . ?
N1A C16A 1.454(18) . ?
C1A C5A 1.378(19) . ?
C1A C7A 1.470(18) . ?
C1A C2A 1.50(2) . ?
C2A C3A 1.65(5) . ?
C3A C4A 1.35(5) . ?
C5A C18A 1.467(17) . ?
C5A C4A 1.517(18) . ?
C6A C7A 1.398(16) . ?
C6A C10A 1.54(2) . ?
C7A C8A 1.403(17) . ?
C8A C9A 1.374(18) . ?
C9A C11A 1.473(16) . ?
C11A C12A 1.386(15) . ?
C11A C15A 1.429(16) . ?
C12A C13A 1.396(15) . ?
C14A C15A 1.388(17) . ?
C17A C18A 1.353(13) . ?
C17A C21A 1.498(13) . ?
C18A C19A 1.419(14) . ?
C19A C20A 1.298(15) . ?
C20A C22A 1.521(15) . ?
S1B C9B 1.69(5) . ?
S1B C6B 1.79(4) . ?
S2B C17B 1.75(2) . ?
S2B C20B 1.76(2) . ?
F1B C2B 1.33(5) . ?
F2B C2B 1.30(6) . ?
F2B C3B 1.68(5) . ?
F2B F4B 1.74(5) . ?
F3B C3B 1.28(4) . ?
F4B C3B 1.385(19) . ?
F5B C4A 1.45(3) . ?
F6B C4A 1.62(3) . ?
N1B C13B 1.38(5) . ?
N1B C14B 1.38(5) . ?
N1B C16B 1.69(7) . ?
C1B C5B 1.25(7) . ?
C1B C7B 1.28(8) . ?
C1B C2B 1.49(6) . ?
C2B C3B 1.41(5) . ?
C3B C4A 1.52(2) . ?
C5B C4A 1.43(6) . ?
C5B C18B 1.47(6) . ?
C6B C7B 1.42(7) . ?
C6B C10B 1.53(5) . ?
C6B C17B 1.77(6) . ?
C7B C8B 1.43(7) . ?
C8B C9B 1.39(7) . ?
C9B C11B 1.38(6) . ?
C11B C12B 1.41(5) . ?
C11B C15B 1.46(6) . ?
C12B C13B 1.38(5) . ?
C14B C15B 1.45(6) . ?
C17B C18B 1.37(2) . ?
C17B C21B 1.52(2) . ?
C18B C19B 1.454(19) . ?
C19B C20B 1.36(2) . ?
C20B C22B 1.51(2) . ?
O14 C45 1.220(11) . ?
O15 C48 1.278(17) . ?
N2 C36 1.332(9) . ?
N2 C35 1.332(9) . ?
N2 C38 1.500(9) . ?
N3 C45 1.329(11) . ?
N3 C47 1.437(12) . ?
N3 C46 1.454(12) . ?
N4 C48 1.313(17) . ?
N4 C50 1.404(19) . ?
N4 C49 1.488(18) . ?
C31 C33 1.476(11) . ?
C33 C34 1.364(11) . ?
C33 C37 1.402(11) . ?
C34 C35 1.369(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.365(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
O3 Mo1 O4 103.6(2) . . ?
O3 Mo1 O1 101.2(2) . . ?
O4 Mo1 O1 96.8(2) . . ?
O3 Mo1 O5 102.1(2) . . ?
O4 Mo1 O5 95.9(2) . . ?
O1 Mo1 O5 150.0(2) . . ?
O3 Mo1 O2 99.9(2) . . ?
O4 Mo1 O2 156.5(2) . . ?
O1 Mo1 O2 78.5(2) . . ?
O5 Mo1 O2 79.06(19) . . ?
O3 Mo1 O2 176.4(2) . 2_666 ?
O4 Mo1 O2 80.0(2) . 2_666 ?
O1 Mo1 O2 78.41(19) . 2_666 ?
O5 Mo1 O2 77.21(19) . 2_666 ?
O2 Mo1 O2 76.56(18) . 2_666 ?
O3 Mo1 Mo2 91.11(19) . . ?
O4 Mo1 Mo2 132.34(17) . . ?
O1 Mo1 Mo2 35.60(14) . . ?
O5 Mo1 Mo2 125.28(14) . . ?
O2 Mo1 Mo2 46.27(13) . . ?
O2 Mo1 Mo2 86.52(12) 2_666 . ?
O8 Mo2 O7 104.2(3) . . ?
O8 Mo2 O6 100.5(2) . . ?
O7 Mo2 O6 100.5(2) . . ?
O8 Mo2 O1 102.6(2) . . ?
O7 Mo2 O1 97.6(2) . . ?
O6 Mo2 O1 146.1(2) . . ?
O8 Mo2 O2 160.1(2) . . ?
O7 Mo2 O2 95.6(2) . . ?
O6 Mo2 O2 76.60(19) . . ?
O1 Mo2 O2 73.22(18) . . ?
O8 Mo2 O5 88.7(2) . 2_666 ?
O7 Mo2 O5 164.9(2) . 2_666 ?
O6 Mo2 O5 84.50(19) . 2_666 ?
O1 Mo2 O5 71.61(19) . 2_666 ?
O2 Mo2 O5 71.49(17) . 2_666 ?
O8 Mo2 Mo1 137.29(18) . . ?
O7 Mo2 Mo1 86.78(18) . . ?
O6 Mo2 Mo1 118.21(15) . . ?
O1 Mo2 Mo1 34.67(14) . . ?
O2 Mo2 Mo1 41.64(11) . . ?
O5 Mo2 Mo1 78.37(12) 2_666 . ?
O9 Mo3 O10 104.6(3) . . ?
O9 Mo3 O6 98.2(2) . . ?
O10 Mo3 O6 101.1(2) . . ?
O9 Mo3 O11 99.7(2) . . ?
O10 Mo3 O11 101.2(2) . . ?
O6 Mo3 O11 146.7(2) . . ?
O9 Mo3 O4 164.7(2) . 2_666 ?
O10 Mo3 O4 90.7(2) . 2_666 ?
O6 Mo3 O4 77.7(2) . 2_666 ?
O11 Mo3 O4 77.6(2) . 2_666 ?
O9 Mo3 O2 94.1(2) . . ?
O10 Mo3 O2 161.3(2) . . ?
O6 Mo3 O2 74.91(19) . . ?
O11 Mo3 O2 76.00(19) . . ?
O4 Mo3 O2 70.64(17) 2_666 . ?
O12 Mo4 O13 104.4(3) . . ?
O12 Mo4 O11 101.2(2) . . ?
O13 Mo4 O11 102.5(2) . . ?
O12 Mo4 O5 97.9(2) . . ?
O13 Mo4 O5 101.3(2) . . ?
O11 Mo4 O5 144.5(2) . . ?
O12 Mo4 O1 163.3(2) . 2_666 ?
O13 Mo4 O1 90.5(2) . 2_666 ?
O11 Mo4 O1 82.6(2) . 2_666 ?
O5 Mo4 O1 71.25(19) . 2_666 ?
O12 Mo4 O2 93.6(2) . . ?
O13 Mo4 O2 161.8(2) . . ?
O11 Mo4 O2 76.61(19) . . ?
O5 Mo4 O2 72.61(18) . . ?
O1 Mo4 O2 71.29(17) 2_666 . ?
C28A S3A C31 92.6(5) . . ?
C42A S4A C39A 94.6(7) . . ?
C27A C23A C29A 124.9(11) . . ?
C27A C23A C24A 110.8(11) . . ?
C29A C23A C24A 124.2(11) . . ?
F8A C24A F7A 103.7(12) . . ?
F8A C24A C25A 118.6(13) . . ?
F7A C24A C25A 102.5(12) . . ?
F8A C24A C23A 120.7(12) . . ?
F7A C24A C23A 104.0(11) . . ?
C25A C24A C23A 104.8(11) . . ?
F10A C25A F9A 88.1(16) . . ?
F10A C25A C24A 123.7(14) . . ?
F9A C25A C24A 95.5(15) . . ?
F10A C25A C26A 128.5(14) . . ?
F9A C25A C26A 99.5(14) . . ?
C24A C25A C26A 106.2(11) . . ?
F12A C26A F11A 97.5(12) . . ?
F12A C26A C27A 113.9(11) . . ?
F11A C26A C27A 110.4(12) . . ?
F12A C26A C25A 113.4(12) . . ?
F11A C26A C25A 115.9(12) . . ?
C27A C26A C25A 105.9(10) . . ?
C23A C27A C40A 127.5(10) . . ?
C23A C27A C26A 109.9(11) . . ?
C40A C27A C26A 122.5(10) . . ?
C29A C28A C32A 132.2(13) . . ?
C29A C28A S3A 109.5(10) . . ?
C32A C28A S3A 118.0(10) . . ?
C28A C29A C30A 116.2(13) . . ?
C28A C29A C23A 125.4(13) . . ?
C30A C29A C23A 118.2(14) . . ?
C31 C30A C29A 111.5(12) . . ?
C40A C39A C43A 130.7(11) . . ?
C40A C39A S4A 107.9(9) . . ?
C43A C39A S4A 121.3(9) . . ?
C39A C40A C41A 112.3(12) . . ?
C39A C40A C27A 122.0(10) . . ?
C41A C40A C27A 125.7(12) . . ?
C42A C41A C40A 115.5(15) . . ?
C41A C42A C44A 130.4(17) . . ?
C41A C42A S4A 109.6(13) . . ?
C44A C42A S4A 120.0(14) . . ?
C31 S3B C28B 93(2) . . ?
C39B S4B C42B 92(3) . . ?
C24B F8B F10B 90(3) . . ?
C24B F8B C25B 69(3) . . ?
F10B F8B C25B 21.1(15) . . ?
C25B F10B F8B 94(4) . . ?
C25B F10B C24B 60(4) . . ?
F8B F10B C24B 34.2(17) . . ?
C25B F10B C26B 49(4) . . ?
F8B F10B C26B 110(2) . . ?
C24B F10B C26B 87.6(15) . . ?
C27B C23B C29B 118(3) . . ?
C27B C23B C24B 113(3) . . ?
C29B C23B C24B 130(2) . . ?
F8B C24B C23B 115(3) . . ?
F8B C24B C25B 74(3) . . ?
C23B C24B C25B 102(3) . . ?
F8B C24B F10B 55(3) . . ?
C23B C24B F10B 110(2) . . ?
C25B C24B F10B 18.7(14) . . ?
F8B C24B F7B 166(4) . . ?
C23B C24B F7B 78.4(18) . . ?
C25B C24B F7B 109(2) . . ?
F10B C24B F7B 126(2) . . ?
F10B C25B C26B 115(5) . . ?
F10B C25B C24B 102(4) . . ?
C26B C25B C24B 108(3) . . ?
F10B C25B F8B 65(4) . . ?
C26B C25B F8B 120(3) . . ?
C24B C25B F8B 36.6(16) . . ?
F10B C25B F9B 137(5) . . ?
C26B C25B F9B 77.9(19) . . ?
C24B C25B F9B 114(2) . . ?
F8B C25B F9B 147(3) . . ?
F12B C26B C27B 113(2) . . ?
F12B C26B F11B 120(3) . . ?
C27B C26B F11B 97(2) . . ?
F12B C26B C25B 90(2) . . ?
C27B C26B C25B 104(3) . . ?
F11B C26B C25B 134(2) . . ?
F12B C26B F10B 73.3(18) . . ?
C27B C26B F10B 108(2) . . ?
F11B C26B F10B 145(2) . . ?
C25B C26B F10B 16.5(15) . . ?
C23B C27B C40B 125(3) . . ?
C23B C27B C26B 111(3) . . ?
C40B C27B C26B 121(2) . . ?
C39B C28B C29B 112(5) . . ?
C39B C28B C32B 99(4) . . ?
C29B C28B C32B 108(4) . . ?
C39B C28B S3B 113(4) . . ?
C29B C28B S3B 106(3) . . ?
C32B C28B S3B 118(4) . . ?
C23B C29B C28B 122(3) . . ?
C23B C29B C30B 115(3) . . ?
C28B C29B C30B 117(3) . . ?
C29B C30B C31 100(3) . . ?
C28B C39B C40B 112(5) . . ?
C28B C39B S4B 117(5) . . ?
C40B C39B S4B 109(4) . . ?
C28B C39B C43B 117(5) . . ?
C40B C39B C43B 98(4) . . ?
S4B C39B C43B 101(4) . . ?
C27B C40B C41B 135(3) . . ?
C27B C40B C39B 114(3) . . ?
C41B C40B C39B 104(3) . . ?
C42B C41B C40B 123(3) . . ?
C41B C42B C44B 129(4) . . ?
C41B C42B S4B 105(3) . . ?
C44B C42B S4B 117(4) . . ?
C6A S1A C9A 92.8(6) . . ?
C20A S2A C17A 93.9(6) . . ?
C4A F5A C3A 47.1(15) . . ?
C14A N1A C13A 121.5(11) . . ?
C14A N1A C16A 119.3(11) . . ?
C13A N1A C16A 119.2(11) . . ?
C5A C1A C7A 133.0(13) . . ?
C5A C1A C2A 109.5(12) . . ?
C7A C1A C2A 117.3(11) . . ?
F1A C2A F2A 101.5(11) . . ?
F1A C2A C1A 113.2(12) . . ?
F2A C2A C1A 116.3(12) . . ?
F1A C2A C3A 93.4(19) . . ?
F2A C2A C3A 125(2) . . ?
C1A C2A C3A 105(2) . . ?
F3A C3A C4A 145(4) . . ?
F3A C3A C2A 113(3) . . ?
C4A C3A C2A 102(3) . . ?
F3A C3A F4A 88(3) . . ?
C4A C3A F4A 90(3) . . ?
C2A C3A F4A 88(2) . . ?
F3A C3A F5A 114(3) . . ?
C4A C3A F5A 46.9(16) . . ?
C2A C3A F5A 117(3) . . ?
F4A C3A F5A 132(3) . . ?
C1A C5A C18A 132.2(12) . . ?
C1A C5A C4A 107.8(12) . . ?
C18A C5A C4A 120.1(11) . . ?
C7A C6A C10A 127.1(11) . . ?
C7A C6A S1A 110.4(8) . . ?
C10A C6A S1A 122.4(9) . . ?
C6A C7A C8A 113.2(12) . . ?
C6A C7A C1A 122.7(11) . . ?
C8A C7A C1A 124.1(12) . . ?
C9A C8A C7A 113.4(12) . . ?
C8A C9A C11A 127.5(11) . . ?
C8A C9A S1A 110.2(10) . . ?
C11A C9A S1A 122.3(9) . . ?
C12A C11A C15A 119.0(11) . . ?
C12A C11A C9A 121.8(10) . . ?
C15A C11A C9A 119.2(10) . . ?
C11A C12A C13A 119.5(11) . . ?
N1A C13A C12A 120.2(10) . . ?
N1A C14A C15A 121.2(11) . . ?
C14A C15A C11A 118.6(11) . . ?
C18A C17A C21A 132.4(10) . . ?
C18A C17A S2A 108.3(8) . . ?
C21A C17A S2A 119.3(8) . . ?
C17A C18A C19A 112.1(11) . . ?
C17A C18A C5A 125.4(10) . . ?
C19A C18A C5A 122.1(11) . . ?
C20A C19A C18A 116.9(13) . . ?
C19A C20A C22A 127.9(13) . . ?
C19A C20A S2A 108.4(10) . . ?
C22A C20A S2A 123.3(11) . . ?
C9B S1B C6B 94(2) . . ?
C17B S2B C20B 85(3) . . ?
C2B F2B C3B 55(3) . . ?
C2B F2B F4B 102(3) . . ?
C3B F2B F4B 47.6(14) . . ?
C3B F4B F2B 63.8(16) . . ?
C13B N1B C14B 117(4) . . ?
C13B N1B C16B 123(4) . . ?
C14B N1B C16B 119(4) . . ?
C5B C1B C7B 109(6) . . ?
C5B C1B C2B 112(5) . . ?
C7B C1B C2B 139(5) . . ?
F2B C2B F1B 117(4) . . ?
F2B C2B C3B 77(3) . . ?
F1B C2B C3B 141(4) . . ?
F2B C2B C1B 103(4) . . ?
F1B C2B C1B 118(4) . . ?
C3B C2B C1B 91(3) . . ?
F3B C3B F4B 90.3(18) . . ?
F3B C3B C2B 119(3) . . ?
F4B C3B C2B 117(2) . . ?
F3B C3B C4A 102.8(17) . . ?
F4B C3B C4A 108.0(12) . . ?
C2B C3B C4A 116(2) . . ?
F3B C3B F2B 114(2) . . ?
F4B C3B F2B 68.6(17) . . ?
C2B C3B F2B 49(2) . . ?
C4A C3B F2B 142.5(18) . . ?
C1B C5B C4A 117(5) . . ?
C1B C5B C18B 140(5) . . ?
C4A C5B C18B 98(4) . . ?
C7B C6B C10B 125(4) . . ?
C7B C6B C17B 101(4) . . ?
C10B C6B C17B 112(3) . . ?
C7B C6B S1B 104(4) . . ?
C10B C6B S1B 104(3) . . ?
C17B C6B S1B 112(2) . . ?
C1B C7B C6B 126(6) . . ?
C1B C7B C8B 115(6) . . ?
C6B C7B C8B 118(5) . . ?
C9B C8B C7B 108(5) . . ?
C11B C9B C8B 126(4) . . ?
C11B C9B S1B 119(4) . . ?
C8B C9B S1B 113(4) . . ?
C9B C11B C12B 117(4) . . ?
C9B C11B C15B 121(4) . . ?
C12B C11B C15B 122(4) . . ?
C13B C12B C11B 115(4) . . ?
N1B C13B C12B 127(4) . . ?
N1B C14B C15B 123(4) . . ?
C14B C15B C11B 115(4) . . ?
C18B C17B C21B 112(4) . . ?
C18B C17B S2B 107(3) . . ?
C21B C17B S2B 114(3) . . ?
C18B C17B C6B 109(3) . . ?
C21B C17B C6B 106(3) . . ?
S2B C17B C6B 110(3) . . ?
C17B C18B C19B 123(3) . . ?
C17B C18B C5B 105(3) . . ?
C19B C18B C5B 129(4) . . ?
C20B C19B C18B 96(4) . . ?
C19B C20B C22B 126(6) . . ?
C19B C20B S2B 121(3) . . ?
C22B C20B S2B 114(6) . . ?
Mo1 O1 Mo2 109.7(2) . . ?
Mo1 O1 Mo4 111.3(2) . 2_666 ?
Mo2 O1 Mo4 103.1(2) . 2_666 ?
Mo1 O2 Mo2 92.09(17) . . ?
Mo1 O2 Mo1 103.44(18) . 2_666 ?
Mo2 O2 Mo1 97.46(19) . 2_666 ?
Mo1 O2 Mo4 91.24(18) . . ?
Mo2 O2 Mo4 164.5(2) . . ?
Mo1 O2 Mo4 96.49(16) 2_666 . ?
Mo1 O2 Mo3 163.8(2) . . ?
Mo2 O2 Mo3 87.08(16) . . ?
Mo1 O2 Mo3 92.68(17) 2_666 . ?
Mo4 O2 Mo3 85.52(15) . . ?
Mo1 O4 Mo3 116.7(2) . 2_666 ?
Mo1 O5 Mo4 110.4(2) . . ?
Mo1 O5 Mo2 111.2(2) . 2_666 ?
Mo4 O5 Mo2 103.6(2) . 2_666 ?
Mo2 O6 Mo3 116.5(2) . . ?
Mo4 O11 Mo3 115.8(3) . . ?
C36 N2 C35 120.1(6) . . ?
C36 N2 C38 121.3(6) . . ?
C35 N2 C38 118.5(6) . . ?
C45 N3 C47 120.4(8) . . ?
C45 N3 C46 121.4(8) . . ?
C47 N3 C46 118.0(7) . . ?
C48 N4 C50 124.7(13) . . ?
C48 N4 C49 117.4(12) . . ?
C50 N4 C49 117.7(12) . . ?
F6A C4A F5A 104.9(11) . . ?
F6A C4A C3A 118(2) . . ?
F5A C4A C3A 86(2) . . ?
C5B C4A F5B 126(3) . . ?
F6A C4A C5A 116.7(12) . . ?
F5A C4A C5A 110.7(10) . . ?
C3A C4A C5A 115(2) . . ?
C5B C4A C3B 91(2) . . ?
F5B C4A C3B 130.6(16) . . ?
C5B C4A F6B 126(3) . . ?
F5B C4A F6B 75.3(17) . . ?
C3B C4A F6B 111.4(12) . . ?
C30A C31 C33 131.2(10) . . ?
C33 C31 C30B 116.4(15) . . ?
C33 C31 S3B 120.4(8) . . ?
C30B C31 S3B 112.8(15) . . ?
C30A C31 S3A 109.7(8) . . ?
C33 C31 S3A 118.9(7) . . ?
C34 C33 C37 118.5(7) . . ?
C34 C33 C31 121.9(8) . . ?
C37 C33 C31 119.6(8) . . ?
C33 C34 C35 120.5(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N2 C35 C34 120.5(7) . . ?
N2 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N2 C36 C37 122.2(7) . . ?
N2 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C33 118.1(8) . . ?
C36 C37 H37 121.0 . . ?
C33 C37 H37 121.0 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O14 C45 N3 125.8(9) . . ?
O14 C45 H45 117.1 . . ?
N3 C45 H45 117.1 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O15 C48 N4 119.4(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27A C23A C24A F8A 137.7(14) . . . . ?
C29A C23A C24A F8A -45(2) . . . . ?
C27A C23A C24A F7A -106.7(13) . . . . ?
C29A C23A C24A F7A 70.3(16) . . . . ?
C27A C23A C24A C25A 0.5(16) . . . . ?
C29A C23A C24A C25A 177.6(13) . . . . ?
F8A C24A C25A F10A 19(2) . . . . ?
F7A C24A C25A F10A -94(2) . . . . ?
C23A C24A C25A F10A 157.4(17) . . . . ?
F8A C24A C25A F9A 110.6(17) . . . . ?
F7A C24A C25A F9A -2.8(16) . . . . ?
C23A C24A C25A F9A -111.2(15) . . . . ?
F8A C24A C25A C26A -147.8(13) . . . . ?
F7A C24A C25A C26A 98.8(12) . . . . ?
C23A C24A C25A C26A -9.6(15) . . . . ?
F10A C25A C26A F12A -26(2) . . . . ?
F9A C25A C26A F12A -121.0(16) . . . . ?
C24A C25A C26A F12A 140.4(12) . . . . ?
F10A C25A C26A F11A 86(2) . . . . ?
F9A C25A C26A F11A -9.3(19) . . . . ?
C24A C25A C26A F11A -108.0(14) . . . . ?
F10A C25A C26A C27A -151.3(18) . . . . ?
F9A C25A C26A C27A 113.5(15) . . . . ?
C24A C25A C26A C27A 14.8(15) . . . . ?
C29A C23A C27A C40A 9(2) . . . . ?
C24A C23A C27A C40A -173.7(12) . . . . ?
C29A C23A C27A C26A -167.8(13) . . . . ?
C24A C23A C27A C26A 9.2(15) . . . . ?
F12A C26A C27A C23A -140.3(12) . . . . ?
F11A C26A C27A C23A 111.2(13) . . . . ?
C25A C26A C27A C23A -15.0(15) . . . . ?
F12A C26A C27A C40A 42.4(17) . . . . ?
F11A C26A C27A C40A -66.1(16) . . . . ?
C25A C26A C27A C40A 167.7(11) . . . . ?
C31 S3A C28A C29A -2.6(11) . . . . ?
C31 S3A C28A C32A -176.3(12) . . . . ?
C32A C28A C29A C30A 178.7(14) . . . . ?
S3A C28A C29A C30A 6.2(16) . . . . ?
C32A C28A C29A C23A -6(3) . . . . ?
S3A C28A C29A C23A -178.4(11) . . . . ?
C27A C23A C29A C28A 51(2) . . . . ?
C24A C23A C29A C28A -125.4(17) . . . . ?
C27A C23A C29A C30A -133.6(14) . . . . ?
C24A C23A C29A C30A 49.8(19) . . . . ?
C28A C29A C30A C31 -7.8(17) . . . . ?
C23A C29A C30A C31 176.5(11) . . . . ?
C42A S4A C39A C40A -0.3(10) . . . . ?
C42A S4A C39A C43A 178.2(11) . . . . ?
C43A C39A C40A C41A -177.4(13) . . . . ?
S4A C39A C40A C41A 0.9(13) . . . . ?
C43A C39A C40A C27A 3(2) . . . . ?
S4A C39A C40A C27A -178.4(9) . . . . ?
C23A C27A C40A C39A 49.2(18) . . . . ?
C26A C27A C40A C39A -133.9(13) . . . . ?
C23A C27A C40A C41A -130.0(15) . . . . ?
C26A C27A C40A C41A 46.9(18) . . . . ?
C39A C40A C41A C42A -1(2) . . . . ?
C27A C40A C41A C42A 178.0(14) . . . . ?
C40A C41A C42A C44A -175.8(17) . . . . ?
C40A C41A C42A S4A 1(2) . . . . ?
C39A S4A C42A C41A -0.4(15) . . . . ?
C39A S4A C42A C44A 176.8(15) . . . . ?
C24B F8B F10B C25B 5(5) . . . . ?
C25B F8B F10B C24B -5(5) . . . . ?
C24B F8B F10B C26B 53(3) . . . . ?
C25B F8B F10B C26B 47(4) . . . . ?
F10B F8B C24B C23B -98(3) . . . . ?
C25B F8B C24B C23B -96(3) . . . . ?
F10B F8B C24B C25B -2(2) . . . . ?
C25B F8B C24B F10B 2(2) . . . . ?
F10B F8B C24B F7B 103(15) . . . . ?
C25B F8B C24B F7B 105(15) . . . . ?
C27B C23B C24B F8B 74(4) . . . . ?
C29B C23B C24B F8B -106(4) . . . . ?
C27B C23B C24B C25B -3.8(17) . . . . ?
C29B C23B C24B C25B 176(3) . . . . ?
C27B C23B C24B F10B 14(2) . . . . ?
C29B C23B C24B F10B -166(3) . . . . ?
C27B C23B C24B F7B -111(2) . . . . ?
C29B C23B C24B F7B 69(3) . . . . ?
C25B F10B C24B F8B -174(6) . . . . ?
C26B F10B C24B F8B -131(3) . . . . ?
C25B F10B C24B C23B -67(6) . . . . ?
F8B F10B C24B C23B 107(4) . . . . ?
C26B F10B C24B C23B -25(2) . . . . ?
F8B F10B C24B C25B 174(6) . . . . ?
C26B F10B C24B C25B 42(5) . . . . ?
C25B F10B C24B F7B 23(5) . . . . ?
F8B F10B C24B F7B -163(4) . . . . ?
C26B F10B C24B F7B 66(3) . . . . ?
F8B F10B C25B C26B 113(4) . . . . ?
C24B F10B C25B C26B 116(5) . . . . ?
F8B F10B C25B C24B -4(3) . . . . ?
C26B F10B C25B C24B -116(5) . . . . ?
C24B F10B C25B F8B 4(3) . . . . ?
C26B F10B C25B F8B -113(4) . . . . ?
F8B F10B C25B F9B -148(5) . . . . ?
C24B F10B C25B F9B -145(8) . . . . ?
C26B F10B C25B F9B 99(7) . . . . ?
F8B C24B C25B F10B 5(5) . . . . ?
C23B C24B C25B F10B 118(5) . . . . ?
F7B C24B C25B F10B -160(5) . . . . ?
F8B C24B C25B C26B -116(4) . . . . ?
C23B C24B C25B C26B -3.3(15) . . . . ?
F10B C24B C25B C26B -121(6) . . . . ?
F7B C24B C25B C26B 78(2) . . . . ?
C23B C24B C25B F8B 112(3) . . . . ?
F10B C24B C25B F8B -5(5) . . . . ?
F7B C24B C25B F8B -166(4) . . . . ?
F8B C24B C25B F9B 160(3) . . . . ?
C23B C24B C25B F9B -88(3) . . . . ?
F10B C24B C25B F9B 154(6) . . . . ?
F7B C24B C25B F9B -6(3) . . . . ?
C24B F8B C25B F10B -174(6) . . . . ?
C24B F8B C25B C26B 80(4) . . . . ?
F10B F8B C25B C26B -105(5) . . . . ?
F10B F8B C25B C24B 174(6) . . . . ?
C24B F8B C25B F9B -35(6) . . . . ?
F10B F8B C25B F9B 139(8) . . . . ?
F10B C25B C26B F12B 10(5) . . . . ?
C24B C25B C26B F12B 122(2) . . . . ?
F8B C25B C26B F12B 84(3) . . . . ?
F9B C25B C26B F12B -126.3(19) . . . . ?
F10B C25B C26B C27B -104(6) . . . . ?
C24B C25B C26B C27B 9(2) . . . . ?
F8B C25B C26B C27B -30(3) . . . . ?
F9B C25B C26B C27B 120(2) . . . . ?
F10B C25B C26B F11B 142(5) . . . . ?
C24B C25B C26B F11B -105(3) . . . . ?
F8B C25B C26B F11B -144(3) . . . . ?
F9B C25B C26B F11B 6(3) . . . . ?
C24B C25B C26B F10B 113(6) . . . . ?
F8B C25B C26B F10B 74(5) . . . . ?
F9B C25B C26B F10B -136(6) . . . . ?
C25B F10B C26B F12B -170(6) . . . . ?
F8B F10B C26B F12B 113(2) . . . . ?
C24B F10B C26B F12B 139.5(19) . . . . ?
C25B F10B C26B C27B 81(6) . . . . ?
F8B F10B C26B C27B 3(3) . . . . ?
C24B F10B C26B C27B 30(2) . . . . ?
C25B F10B C26B F11B -52(6) . . . . ?
F8B F10B C26B F11B -129(4) . . . . ?
C24B F10B C26B F11B -102(4) . . . . ?
F8B F10B C26B C25B -77(6) . . . . ?
C24B F10B C26B C25B -51(5) . . . . ?
C29B C23B C27B C40B 28(4) . . . . ?
C24B C23B C27B C40B -152(3) . . . . ?
C29B C23B C27B C26B -170(3) . . . . ?
C24B C23B C27B C26B 10(3) . . . . ?
F12B C26B C27B C23B -107(3) . . . . ?
F11B C26B C27B C23B 127(3) . . . . ?
C25B C26B C27B C23B -11(3) . . . . ?
F10B C26B C27B C23B -28(3) . . . . ?
F12B C26B C27B C40B 55(4) . . . . ?
F11B C26B C27B C40B -71(3) . . . . ?
C25B C26B C27B C40B 151(3) . . . . ?
F10B C26B C27B C40B 134(3) . . . . ?
C31 S3B C28B C39B -140(4) . . . . ?
C31 S3B C28B C29B -16(3) . . . . ?
C31 S3B C28B C32B 105(4) . . . . ?
C27B C23B C29B C28B -7(5) . . . . ?
C24B C23B C29B C28B 173(3) . . . . ?
C27B C23B C29B C30B -159(3) . . . . ?
C24B C23B C29B C30B 21(4) . . . . ?
C39B C28B C29B C23B -30(6) . . . . ?
C32B C28B C29B C23B 79(4) . . . . ?
S3B C28B C29B C23B -154(3) . . . . ?
C39B C28B C29B C30B 121(4) . . . . ?
C32B C28B C29B C30B -130(3) . . . . ?
S3B C28B C29B C30B -3(5) . . . . ?
C23B C29B C30B C31 175(2) . . . . ?
C28B C29B C30B C31 22(4) . . . . ?
C29B C28B C39B C40B 43(6) . . . . ?
C32B C28B C39B C40B -71(5) . . . . ?
S3B C28B C39B C40B 163(3) . . . . ?
C29B C28B C39B S4B 171(3) . . . . ?
C32B C28B C39B S4B 56(5) . . . . ?
S3B C28B C39B S4B -70(5) . . . . ?
C29B C28B C39B C43B -69(6) . . . . ?
C32B C28B C39B C43B 176(4) . . . . ?
S3B C28B C39B C43B 50(6) . . . . ?
C42B S4B C39B C28B -140(5) . . . . ?
C42B S4B C39B C40B -12(4) . . . . ?
C42B S4B C39B C43B 91(4) . . . . ?
C23B C27B C40B C41B -158(3) . . . . ?
C26B C27B C40B C41B 42(5) . . . . ?
C23B C27B C40B C39B -12(5) . . . . ?
C26B C27B C40B C39B -171(3) . . . . ?
C28B C39B C40B C27B -26(6) . . . . ?
S4B C39B C40B C27B -157(3) . . . . ?
C43B C39B C40B C27B 98(4) . . . . ?
C28B C39B C40B C41B 131(5) . . . . ?
S4B C39B C40B C41B -1(4) . . . . ?
C43B C39B C40B C41B -106(3) . . . . ?
C27B C40B C41B C42B 171(4) . . . . ?
C39B C40B C41B C42B 22(5) . . . . ?
C40B C41B C42B C44B -175(4) . . . . ?
C40B C41B C42B S4B -31(4) . . . . ?
C5A C1A C2A F1A -107.9(13) . . . . ?
C7A C1A C2A F1A 68.9(15) . . . . ?
C5A C1A C2A F2A 135.0(12) . . . . ?
C7A C1A C2A F2A -48.2(16) . . . . ?
C5A C1A C2A C3A -7(2) . . . . ?
C7A C1A C2A C3A 170(2) . . . . ?
F1A C2A C3A F3A -60(3) . . . . ?
F2A C2A C3A F3A 46(4) . . . . ?
C1A C2A C3A F3A -175(3) . . . . ?
F1A C2A C3A C4A 123(3) . . . . ?
F2A C2A C3A C4A -131(2) . . . . ?
C1A C2A C3A C4A 8(3) . . . . ?
F1A C2A C3A F4A -147(2) . . . . ?
F2A C2A C3A F4A -41(3) . . . . ?
C1A C2A C3A F4A 97(2) . . . . ?
F1A C2A C3A F5A 75(3) . . . . ?
F2A C2A C3A F5A -178.2(17) . . . . ?
C1A C2A C3A F5A -40(3) . . . . ?
C4A F5A C3A F3A -144(5) . . . . ?
C4A F5A C3A C2A 81(3) . . . . ?
C4A F5A C3A F4A -34(3) . . . . ?
C7A C1A C5A C18A 8(3) . . . . ?
C2A C1A C5A C18A -175.7(13) . . . . ?
C7A C1A C5A C4A -171.8(13) . . . . ?
C2A C1A C5A C4A 4.3(14) . . . . ?
C9A S1A C6A C7A 1.0(9) . . . . ?
C9A S1A C6A C10A -176.4(11) . . . . ?
C10A C6A C7A C8A 176.1(13) . . . . ?
S1A C6A C7A C8A -1.1(13) . . . . ?
C10A C6A C7A C1A -3(2) . . . . ?
S1A C6A C7A C1A 179.9(10) . . . . ?
C5A C1A C7A C6A 44(2) . . . . ?
C2A C1A C7A C6A -132.0(13) . . . . ?
C5A C1A C7A C8A -135.0(16) . . . . ?
C2A C1A C7A C8A 49.1(18) . . . . ?
C6A C7A C8A C9A 0.7(16) . . . . ?
C1A C7A C8A C9A 179.6(12) . . . . ?
C7A C8A C9A C11A -179.0(11) . . . . ?
C7A C8A C9A S1A 0.0(14) . . . . ?
C6A S1A C9A C8A -0.6(10) . . . . ?
C6A S1A C9A C11A 178.5(9) . . . . ?
C8A C9A C11A C12A -5.9(18) . . . . ?
S1A C9A C11A C12A 175.2(8) . . . . ?
C8A C9A C11A C15A 171.7(12) . . . . ?
S1A C9A C11A C15A -7.2(14) . . . . ?
C15A C11A C12A C13A -2.1(15) . . . . ?
C9A C11A C12A C13A 175.6(10) . . . . ?
C14A N1A C13A C12A 1.4(16) . . . . ?
C16A N1A C13A C12A -178.9(10) . . . . ?
C11A C12A C13A N1A 1.0(15) . . . . ?
C13A N1A C14A C15A -2.6(17) . . . . ?
C16A N1A C14A C15A 177.7(11) . . . . ?
N1A C14A C15A C11A 1.5(16) . . . . ?
C12A C11A C15A C14A 0.9(15) . . . . ?
C9A C11A C15A C14A -176.8(10) . . . . ?
C20A S2A C17A C18A -0.3(10) . . . . ?
C20A S2A C17A C21A 179.3(10) . . . . ?
C21A C17A C18A C19A -176.0(13) . . . . ?
S2A C17A C18A C19A 3.5(14) . . . . ?
C21A C17A C18A C5A -3(2) . . . . ?
S2A C17A C18A C5A 176.9(10) . . . . ?
C1A C5A C18A C17A 34(2) . . . . ?
C4A C5A C18A C17A -145.8(12) . . . . ?
C1A C5A C18A C19A -153.1(15) . . . . ?
C4A C5A C18A C19A 27.0(18) . . . . ?
C17A C18A C19A C20A -6.5(19) . . . . ?
C5A C18A C19A C20A 179.8(13) . . . . ?
C18A C19A C20A C22A 179.2(15) . . . . ?
C18A C19A C20A S2A 6.0(18) . . . . ?
C17A S2A C20A C19A -3.2(13) . . . . ?
C17A S2A C20A C22A -176.8(13) . . . . ?
C2B F2B F4B C3B -7(3) . . . . ?
C3B F2B C2B F1B 141(5) . . . . ?
F4B F2B C2B F1B 147(4) . . . . ?
F4B F2B C2B C3B 6(3) . . . . ?
C3B F2B C2B C1B -88(3) . . . . ?
F4B F2B C2B C1B -82(4) . . . . ?
C5B C1B C2B F2B 108(5) . . . . ?
C7B C1B C2B F2B -84(8) . . . . ?
C5B C1B C2B F1B -122(5) . . . . ?
C7B C1B C2B F1B 46(9) . . . . ?
C5B C1B C2B C3B 31(5) . . . . ?
C7B C1B C2B C3B -160(7) . . . . ?
F2B F4B C3B F3B -116(2) . . . . ?
F2B F4B C3B C2B 7(3) . . . . ?
F2B F4B C3B C4A 140.2(19) . . . . ?
F2B C2B C3B F3B 98(3) . . . . ?
F1B C2B C3B F3B -18(8) . . . . ?
C1B C2B C3B F3B -159(3) . . . . ?
F2B C2B C3B F4B -8(4) . . . . ?
F1B C2B C3B F4B -124(6) . . . . ?
C1B C2B C3B F4B 95(3) . . . . ?
F2B C2B C3B C4A -138(3) . . . . ?
F1B C2B C3B C4A 106(6) . . . . ?
C1B C2B C3B C4A -35(3) . . . . ?
F1B C2B C3B F2B -116(8) . . . . ?
C1B C2B C3B F2B 103(4) . . . . ?
C2B F2B C3B F3B -108(4) . . . . ?
F4B F2B C3B F3B 80(2) . . . . ?
C2B F2B C3B F4B 172(4) . . . . ?
F4B F2B C3B C2B -172(4) . . . . ?
C2B F2B C3B C4A 80(4) . . . . ?
F4B F2B C3B C4A -92(3) . . . . ?
C7B C1B C5B C4A 169(5) . . . . ?
C2B C1B C5B C4A -19(6) . . . . ?
C7B C1B C5B C18B 21(10) . . . . ?
C2B C1B C5B C18B -167(6) . . . . ?
C9B S1B C6B C7B -15(4) . . . . ?
C9B S1B C6B C10B 116(3) . . . . ?
C9B S1B C6B C17B -123(3) . . . . ?
C5B C1B C7B C6B 14(8) . . . . ?
C2B C1B C7B C6B -155(6) . . . . ?
C5B C1B C7B C8B -161(5) . . . . ?
C2B C1B C7B C8B 31(10) . . . . ?
C10B C6B C7B C1B 79(8) . . . . ?
C17B C6B C7B C1B -48(7) . . . . ?
S1B C6B C7B C1B -163(6) . . . . ?
C10B C6B C7B C8B -106(6) . . . . ?
C17B C6B C7B C8B 127(5) . . . . ?
S1B C6B C7B C8B 11(6) . . . . ?
C1B C7B C8B C9B 175(5) . . . . ?
C6B C7B C8B C9B -1(7) . . . . ?
C7B C8B C9B C11B -176(5) . . . . ?
C7B C8B C9B S1B -12(6) . . . . ?
C6B S1B C9B C11B -178(4) . . . . ?
C6B S1B C9B C8B 16(4) . . . . ?
C8B C9B C11B C12B 12(7) . . . . ?
S1B C9B C11B C12B -151(3) . . . . ?
C8B C9B C11B C15B -161(5) . . . . ?
S1B C9B C11B C15B 35(6) . . . . ?
C9B C11B C12B C13B 177(4) . . . . ?
C15B C11B C12B C13B -9(5) . . . . ?
C14B N1B C13B C12B 0(5) . . . . ?
C16B N1B C13B C12B 170(4) . . . . ?
C11B C12B C13B N1B 6(5) . . . . ?
C13B N1B C14B C15B -2(6) . . . . ?
C16B N1B C14B C15B -173(4) . . . . ?
N1B C14B C15B C11B -1(6) . . . . ?
C9B C11B C15B C14B -179(4) . . . . ?
C12B C11B C15B C14B 8(6) . . . . ?
C20B S2B C17B C18B -18(5) . . . . ?
C20B S2B C17B C21B 106(5) . . . . ?
C20B S2B C17B C6B -136(5) . . . . ?
C7B C6B C17B C18B 59(4) . . . . ?
C10B C6B C17B C18B -76(3) . . . . ?
S1B C6B C17B C18B 169(3) . . . . ?
C7B C6B C17B C21B -61(4) . . . . ?
C10B C6B C17B C21B 164(3) . . . . ?
S1B C6B C17B C21B 48(3) . . . . ?
C7B C6B C17B S2B 176(3) . . . . ?
C10B C6B C17B S2B 41(3) . . . . ?
S1B C6B C17B S2B -75(3) . . . . ?
C21B C17B C18B C19B -117(4) . . . . ?
S2B C17B C18B C19B 8(6) . . . . ?
C6B C17B C18B C19B 126(4) . . . . ?
C21B C17B C18B C5B 80(5) . . . . ?
S2B C17B C18B C5B -155(3) . . . . ?
C6B C17B C18B C5B -37(4) . . . . ?
C1B C5B C18B C17B -3(9) . . . . ?
C4A C5B C18B C17B -154(3) . . . . ?
C1B C5B C18B C19B -165(6) . . . . ?
C4A C5B C18B C19B 44(6) . . . . ?
C17B C18B C19B C20B 11(7) . . . . ?
C5B C18B C19B C20B 169(7) . . . . ?
C18B C19B C20B C22B 150(13) . . . . ?
C18B C19B C20B S2B -27(10) . . . . ?
C17B S2B C20B C19B 29(10) . . . . ?
C17B S2B C20B C22B -148(11) . . . . ?
O3 Mo1 O4 Mo3 178.7(3) . . . 2_666 ?
O1 Mo1 O4 Mo3 75.5(3) . . . 2_666 ?
O5 Mo1 O4 Mo3 -77.3(3) . . . 2_666 ?
O2 Mo1 O4 Mo3 -1.1(7) . . . 2_666 ?
O2 Mo1 O4 Mo3 -1.5(2) 2_666 . . 2_666 ?
Mo2 Mo1 O4 Mo3 74.4(3) . . . 2_666 ?
O12 Mo4 O11 Mo3 -68.9(3) . . . . ?
O13 Mo4 O11 Mo3 -176.6(3) . . . . ?
O5 Mo4 O11 Mo3 52.4(5) . . . . ?
O1 Mo4 O11 Mo3 94.6(3) 2_666 . . . ?
O2 Mo4 O11 Mo3 22.1(3) . . . . ?
C3A F5A C4A F6A 118(2) . . . . ?
C3A F5A C4A C5A -115(2) . . . . ?
F3A C3A C4A F6A -36(8) . . . . ?
C2A C3A C4A F6A 139.0(19) . . . . ?
F4A C3A C4A F6A 51(3) . . . . ?
F5A C3A C4A F6A -104.7(18) . . . . ?
F3A C3A C4A F5A 68(7) . . . . ?
C2A C3A C4A F5A -116(2) . . . . ?
F4A C3A C4A F5A 156(2) . . . . ?
F3A C3A C4A C5A 179(6) . . . . ?
C2A C3A C4A C5A -5(3) . . . . ?
F4A C3A C4A C5A -93(2) . . . . ?
F5A C3A C4A C5A 110.9(16) . . . . ?
C1B C5B C4A F5B 142(4) . . . . ?
C18B C5B C4A F5B -58(4) . . . . ?
C1B C5B C4A C3B -3(5) . . . . ?
C18B C5B C4A C3B 157(3) . . . . ?
C1B C5B C4A F6B -120(5) . . . . ?
C18B C5B C4A F6B 39(4) . . . . ?
C1A C5A C4A F6A -143.8(13) . . . . ?
C18A C5A C4A F6A 36.2(17) . . . . ?
C1A C5A C4A F5A 96.4(13) . . . . ?
C18A C5A C4A F5A -83.6(14) . . . . ?
C1A C5A C4A C3A 1(3) . . . . ?
C18A C5A C4A C3A -179(2) . . . . ?
F3B C3B C4A C5B 158(3) . . . . ?
F4B C3B C4A C5B -107(3) . . . . ?
C2B C3B C4A C5B 26(3) . . . . ?
F2B C3B C4A C5B -29(4) . . . . ?
F3B C3B C4A F5B 16(3) . . . . ?
F4B C3B C4A F5B 111(2) . . . . ?
C2B C3B C4A F5B -116(3) . . . . ?
F2B C3B C4A F5B -171(3) . . . . ?
F3B C3B C4A F6B -73(2) . . . . ?
F4B C3B C4A F6B 21.9(17) . . . . ?
C2B C3B C4A F6B 156(3) . . . . ?
F2B C3B C4A F6B 100(3) . . . . ?
C29A C30A C31 C33 179.9(10) . . . . ?
C29A C30A C31 S3A 5.2(12) . . . . ?
C29B C30B C31 C33 -179.5(15) . . . . ?
C29B C30B C31 S3B -34(2) . . . . ?
C28B S3B C31 C33 175(2) . . . . ?
C28B S3B C31 C30B 31(2) . . . . ?
C28A S3A C31 C30A -1.8(9) . . . . ?
C28A S3A C31 C33 -177.2(8) . . . . ?
C30A C31 C33 C34 7.3(16) . . . . ?
C30B C31 C33 C34 7.6(17) . . . . ?
S3B C31 C33 C34 -134.9(10) . . . . ?
S3A C31 C33 C34 -178.4(7) . . . . ?
C30A C31 C33 C37 -172.1(10) . . . . ?
C30B C31 C33 C37 -171.8(15) . . . . ?
S3B C31 C33 C37 45.6(12) . . . . ?
S3A C31 C33 C37 2.2(11) . . . . ?
C37 C33 C34 C35 1.9(13) . . . . ?
C31 C33 C34 C35 -177.6(8) . . . . ?
C36 N2 C35 C34 -0.2(12) . . . . ?
C38 N2 C35 C34 175.5(7) . . . . ?
C33 C34 C35 N2 -0.5(13) . . . . ?
C35 N2 C36 C37 -0.4(12) . . . . ?
C38 N2 C36 C37 -176.1(7) . . . . ?
N2 C36 C37 C33 1.8(13) . . . . ?
C34 C33 C37 C36 -2.4(12) . . . . ?
C31 C33 C37 C36 177.0(8) . . . . ?
C47 N3 C45 O14 6.5(13) . . . . ?
C46 N3 C45 O14 -179.5(8) . . . . ?
C50 N4 C48 O15 -7(2) . . . . ?
C49 N4 C48 O15 177.6(13) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


# start Validation Reply Form
_vrf_PLAT201_PB42_UV2            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         29 Report
RESPONSE: The crystal contains a photochromic part (diarylethene or DTE) where
the sample goes from a colorless form (when the DTE is open) to a blue color
form (when the DTE is closed). The crystal was investigated under UV irradiation
to identify the crystal structure of the closed formed (colored). As the
photochromic mechanism is not total within the whole crystal volume, 
both forms (opened and closed) coexist with 30% of the closed form. That
is why, we have an average crystal structure. As there is a mixture of
two crystal structures, some atoms were refinemed in a isotropic model
to limit their relative error. For this atoms atoms, isotropic model
enables to clearly identify the two DTE forms.
;
# end Validation Reply Form

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_dte
_database_code_depnum_ccdc_archive 'CCDC 2012275'
loop_
_audit_author_name
_audit_author_address
'Remi Dessapt'
;University of Nantes, CNRS
France
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 F6 N S2, C F3 O3 S'
_chemical_formula_sum            'C23 H0.50 F9 N O3 S3'
_chemical_formula_weight         605.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6007(17)
_cell_length_b                   9.5704(19)
_cell_length_c                   16.715(3)
_cell_angle_alpha                102.92(3)
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                105.59(3)
_cell_volume                     1283.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6.41
_shelx_estimated_absorpt_T_max   0.7469
_shelx_estimated_absorpt_T_min   0.7171
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0617 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.9601. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7469
_exptl_transmission_factor_min   0.7171
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.980
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Nonius
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5271
_reflns_number_total             11270
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+0.7087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C30(H30), C18(H18), C21(H21), C23(H23), C26(H26)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,
 H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11538(7) 0.33397(7) 0.21534(4) 0.04249(16) Uani 1 1 d . . . . .
S2 S 0.35950(8) 0.97062(8) 0.31653(5) 0.04756(17) Uani 1 1 d . . . . .
S3 S 1.05166(9) 1.21292(9) -0.08103(4) 0.05044(18) Uani 1 1 d . . . . .
C1 C 0.6192(3) 0.6975(2) 0.35048(13) 0.0331(4) Uani 1 1 d . . . . .
C29 C 0.3834(3) 0.4593(2) 0.30698(14) 0.0330(4) Uani 1 1 d . . . . .
C3 C 0.5477(3) 0.5506(2) 0.34219(13) 0.0319(4) Uani 1 1 d . . . . .
F4 F 0.6170(2) 0.4467(2) 0.45044(12) 0.0733(6) Uani 1 1 d . . . . .
N5 N 0.5507(3) 1.2051(2) 0.06239(12) 0.0431(5) Uani 1 1 d . . . . .
C28 C 0.3060(3) 0.4584(2) 0.23314(14) 0.0348(5) Uani 1 1 d . . . . .
C7 C 0.5106(3) 0.9760(2) 0.25223(14) 0.0349(5) Uani 1 1 d . . . . .
C8 C 0.5246(3) 1.0583(2) 0.18833(14) 0.0353(5) Uani 1 1 d . . . . .
C9 C 0.6032(3) 0.8860(2) 0.26695(14) 0.0337(4) Uani 1 1 d . . . . .
H9 H 0.6931 0.8766 0.2397 0.040 Uiso 1 1 calc R . . . .
F10 F 0.9081(2) 0.6060(2) 0.46803(12) 0.0709(5) Uani 1 1 d . . . . .
F11 F 0.8987(2) 0.8287(2) 0.35625(14) 0.0749(6) Uani 1 1 d . . . . .
C12 C 0.6619(3) 0.4808(3) 0.37827(16) 0.0418(5) Uani 1 1 d . . . . .
C30 C 0.2859(3) 0.3554(3) 0.34727(15) 0.0390(5) Uani 1 1 d . . . . .
H30 H 0.3219 0.3399 0.3970 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1366(3) 0.2816(3) 0.30643(15) 0.0405(5) Uani 1 1 d . . . . .
C15 C 0.5478(3) 0.8091(2) 0.32785(14) 0.0336(4) Uani 1 1 d . . . . .
C16 C 0.8279(3) 0.5993(3) 0.39654(15) 0.0422(5) Uani 1 1 d . . . . .
C17 C 0.4165(3) 0.8455(3) 0.36140(16) 0.0417(5) Uani 1 1 d . . . . .
C18 C 0.3957(3) 1.1028(3) 0.15919(16) 0.0424(5) Uani 1 1 d . . . . .
H18 H 0.2984 1.0837 0.1826 0.051 Uiso 1 1 calc R . . . .
F19 F 0.9208(2) 0.5663(2) 0.33721(14) 0.0781(6) Uani 1 1 d . . . . .
C20 C 0.7885(3) 0.7440(3) 0.39362(16) 0.0431(5) Uani 1 1 d . . . . .
C21 C 0.6671(3) 1.0917(3) 0.15121(16) 0.0442(6) Uani 1 1 d . . . . .
H21 H 0.7561 1.0643 0.1689 0.053 Uiso 1 1 calc R . . . .
C27 C 0.3668(3) 0.5415(3) 0.16949(15) 0.0457(6) Uani 1 1 d . . . . .
H27A H 0.3104 0.4859 0.1162 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.4811 0.5538 0.1684 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.3478 0.6380 0.1830 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.4110(3) 1.1740(3) 0.09668(16) 0.0459(6) Uani 1 1 d . . . . .
H23 H 0.3234 1.2016 0.0774 0.055 Uiso 1 1 calc R . . . .
F24 F 0.6682(3) 0.3530(2) 0.32883(15) 0.0854(7) Uani 1 1 d . . . . .
F25 F 0.7950(2) 0.8273(2) 0.47143(12) 0.0744(6) Uani 1 1 d . . . . .
C26 C 0.6779(3) 1.1646(3) 0.08895(17) 0.0465(6) Uani 1 1 d . . . . .
H26 H 0.7741 1.1861 0.0648 0.056 Uiso 1 1 calc R . . . .
C32 C 0.0031(4) 0.1696(3) 0.33128(19) 0.0585(8) Uani 1 1 d . . . . .
H32A H -0.0909 0.2055 0.3364 0.088 Uiso 1 1 calc GR . . . .
H32B H 0.0376 0.1546 0.3833 0.088 Uiso 1 1 calc GR . . . .
H32C H -0.0234 0.0766 0.2901 0.088 Uiso 1 1 calc GR . . . .
F28 F 1.0410(4) 1.4798(3) -0.08802(17) 0.1044(8) Uani 1 1 d . . . . .
C1AA C 0.5654(4) 1.2850(4) -0.00456(18) 0.0597(8) Uani 1 1 d . . . . .
H1AA H 0.4630 1.2554 -0.0381 0.090 Uiso 1 1 calc GR . . . .
H1AB H 0.6467 1.2603 -0.0380 0.090 Uiso 1 1 calc GR . . . .
H1AC H 0.5962 1.3909 0.0191 0.090 Uiso 1 1 calc GR . . . .
F30 F 0.9511(3) 1.3154(3) -0.19925(14) 0.0953(7) Uani 1 1 d . . . . .
C2AA C 1.0625(4) 1.3585(4) -0.13537(19) 0.0575(7) Uani 1 1 d . . . . .
C0AA C 0.3271(4) 0.7919(4) 0.4292(2) 0.0644(8) Uani 1 1 d . . . . .
H0AA H 0.2644 0.8580 0.4510 0.097 Uiso 1 1 calc GR . . . .
H0AB H 0.4038 0.7908 0.4724 0.097 Uiso 1 1 calc GR . . . .
H0AC H 0.2560 0.6927 0.4074 0.097 Uiso 1 1 calc GR . . . .
O33 O 0.8928(3) 1.1861(3) -0.05662(19) 0.0909(9) Uani 1 1 d . . . . .
F34 F 1.2039(3) 1.3968(3) -0.16454(17) 0.1059(8) Uani 1 1 d . . . . .
O35 O 1.1793(4) 1.2836(4) -0.0163(2) 0.1197(12) Uani 1 1 d . . . . .
O36 O 1.0722(5) 1.0945(3) -0.1432(2) 0.1125(12) 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
S1 C28 1.716(2) . ?
S1 C31 1.723(2) . ?
S2 C7 1.721(2) . ?
S2 C17 1.709(2) . ?
S3 C2AA 1.811(3) . ?
S3 O33 1.417(3) . ?
S3 O35 1.415(3) . ?
S3 O36 1.411(3) . ?
C1 C3 1.347(3) . ?
C1 C15 1.475(3) . ?
C1 C20 1.501(3) . ?
C29 C3 1.463(3) . ?
C29 C28 1.373(3) . ?
C29 C30 1.431(3) . ?
C3 C12 1.501(3) . ?
F4 C12 1.364(3) . ?
N5 C23 1.344(3) . ?
N5 C26 1.344(3) . ?
N5 C1AA 1.482(3) . ?
C28 C27 1.497(3) . ?
C7 C8 1.453(3) . ?
C7 C9 1.372(3) . ?
C8 C18 1.395(3) . ?
C8 C21 1.391(3) . ?
C9 C15 1.412(3) . ?
F10 C16 1.333(3) . ?
F11 C20 1.346(3) . ?
C12 C16 1.534(4) . ?
C12 F24 1.330(3) . ?
C30 C31 1.354(3) . ?
C31 C32 1.490(3) . ?
C15 C17 1.375(3) . ?
C16 F19 1.337(3) . ?
C16 C20 1.522(4) . ?
C17 C0AA 1.504(4) . ?
C18 C23 1.363(3) . ?
C20 F25 1.355(3) . ?
C21 C26 1.370(3) . ?
F28 C2AA 1.314(4) . ?
F30 C2AA 1.314(4) . ?
C2AA F34 1.321(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 S1 C31 93.27(12) . . ?
C17 S2 C7 92.65(11) . . ?
O33 S3 C2AA 102.91(16) . . ?
O35 S3 C2AA 101.82(18) . . ?
O35 S3 O33 115.5(2) . . ?
O36 S3 C2AA 102.46(17) . . ?
O36 S3 O33 113.6(2) . . ?
O36 S3 O35 117.5(2) . . ?
C3 C1 C15 128.2(2) . . ?
C3 C1 C20 111.12(19) . . ?
C15 C1 C20 120.58(19) . . ?
C28 C29 C3 125.9(2) . . ?
C28 C29 C30 112.3(2) . . ?
C30 C29 C3 121.83(19) . . ?
C1 C3 C29 129.9(2) . . ?
C1 C3 C12 110.4(2) . . ?
C29 C3 C12 119.71(19) . . ?
C23 N5 C26 120.1(2) . . ?
C23 N5 C1AA 120.2(2) . . ?
C26 N5 C1AA 119.7(2) . . ?
C29 C28 S1 110.43(17) . . ?
C29 C28 C27 129.8(2) . . ?
C27 C28 S1 119.67(17) . . ?
C8 C7 S2 122.37(17) . . ?
C9 C7 S2 110.59(17) . . ?
C9 C7 C8 126.9(2) . . ?
C18 C8 C7 122.2(2) . . ?
C21 C8 C7 121.0(2) . . ?
C21 C8 C18 116.8(2) . . ?
C7 C9 C15 113.0(2) . . ?
C3 C12 C16 105.77(18) . . ?
F4 C12 C3 111.9(2) . . ?
F4 C12 C16 108.5(2) . . ?
F24 C12 C3 113.0(2) . . ?
F24 C12 F4 105.7(2) . . ?
F24 C12 C16 112.0(2) . . ?
C31 C30 C29 113.9(2) . . ?
C30 C31 S1 110.11(18) . . ?
C30 C31 C32 128.3(2) . . ?
C32 C31 S1 121.6(2) . . ?
C9 C15 C1 123.5(2) . . ?
C17 C15 C1 123.8(2) . . ?
C17 C15 C9 112.7(2) . . ?
F10 C16 C12 112.9(2) . . ?
F10 C16 F19 107.1(2) . . ?
F10 C16 C20 113.3(2) . . ?
F19 C16 C12 109.4(2) . . ?
F19 C16 C20 110.0(2) . . ?
C20 C16 C12 104.14(19) . . ?
C15 C17 S2 110.98(17) . . ?
C15 C17 C0AA 128.7(2) . . ?
C0AA C17 S2 120.3(2) . . ?
C23 C18 C8 120.5(2) . . ?
C1 C20 C16 105.66(19) . . ?
F11 C20 C1 113.4(2) . . ?
F11 C20 C16 111.4(2) . . ?
F11 C20 F25 106.2(2) . . ?
F25 C20 C1 110.4(2) . . ?
F25 C20 C16 109.8(2) . . ?
C26 C21 C8 120.8(2) . . ?
N5 C23 C18 121.1(2) . . ?
N5 C26 C21 120.6(2) . . ?
F28 C2AA S3 112.2(2) . . ?
F28 C2AA F30 106.6(3) . . ?
F28 C2AA F34 107.9(3) . . ?
F30 C2AA S3 112.0(2) . . ?
F30 C2AA F34 106.3(3) . . ?
F34 C2AA S3 111.6(2) . . ?

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2060278'
loop_
_audit_author_name
_audit_author_address
'Remi Dessapt'
;University of Nantes, CNRS
France
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H100 F24 Mo8 N8 O30 S8'
_chemical_formula_weight         3373.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'

_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                   10.2777(2)
_cell_length_b                   11.4846(2)
_cell_length_c                   26.8984(5)
_cell_angle_alpha                88.0010(10)
_cell_angle_beta                 86.8930(10)
_cell_angle_gamma                84.0010(10)
_cell_volume                     3151.57(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.71
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.010
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.906
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54622
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         30.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18488
_reflns_number_gt                12172
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0696P)²+4.2253P] 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         18488
_refine_ls_number_parameters     814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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
Mo1 Mo 0.42162(3) 0.26550(2) 0.50158(2) 0.03112(8) Uani 1 1 d . . . . .
Mo2 Mo 0.46105(3) 0.67159(2) 0.60991(2) 0.03090(8) Uani 1 1 d . . . . .
Mo3 Mo 0.32970(2) 0.54078(2) 0.51295(2) 0.02639(7) Uani 1 1 d . . . . .
Mo4 Mo 0.55219(3) 0.39487(2) 0.59749(2) 0.03234(8) Uani 1 1 d . . . . .
S1 S 0.10451(10) 0.28326(9) 0.59852(4) 0.0473(2) Uani 1 1 d . . . . .
S2 S 0.15260(13) 0.78475(13) 0.80208(4) 0.0636(3) Uani 1 1 d . . . . .
S3 S 0.36023(16) 0.03939(17) 0.77667(7) 0.0917(5) Uani 1 1 d . . . . .
S4 S 0.2442(2) 0.54420(19) 0.97957(7) 0.1030(6) Uani 1 1 d . . . . .
O1 O 0.1829(2) 0.5245(2) 0.49073(10) 0.0405(6) Uani 1 1 d . . . . .
O2 O 0.6115(3) 0.6848(2) 0.63132(11) 0.0445(6) Uani 1 1 d . . . . .
O3 O 0.2720(3) 0.2533(2) 0.47916(11) 0.0449(6) Uani 1 1 d . . . . .
O4 O 0.7017(3) 0.4178(2) 0.61695(10) 0.0460(6) Uani 1 1 d . . . . .
O5 O 0.4658(2) 0.78151(19) 0.55399(9) 0.0345(5) Uani 1 1 d . . . . .
O6 O 0.2899(2) 0.6272(2) 0.56524(9) 0.0345(5) Uani 1 1 d . . . . .
O7 O 0.4427(2) 0.5131(2) 0.63177(9) 0.0344(5) Uani 1 1 d . . . . .
O8 O 0.4551(2) 0.44294(18) 0.46001(8) 0.0286(5) Uani 1 1 d . . . . .
O9 O 0.3674(2) 0.39205(19) 0.54928(9) 0.0303(5) Uani 1 1 d . . . . .
O10 O 0.3888(2) 0.66545(19) 0.46930(9) 0.0320(5) Uani 1 1 d . . . . .
O11 O 0.3534(3) 0.7484(2) 0.65075(10) 0.0429(6) Uani 1 1 d . . . . .
O12 O 0.4497(3) 0.1459(2) 0.54012(11) 0.0472(7) Uani 1 1 d . . . . .
O13 O 0.5141(3) 0.2708(2) 0.62853(11) 0.0525(7) Uani 1 1 d . . . . .
F1 F -0.2289(4) 0.4070(3) 0.73854(17) 0.1152(15) Uani 1 1 d . . . . .
F2 F -0.2886(3) 0.2406(3) 0.72938(16) 0.1005(12) Uani 1 1 d . . . . .
F3 F -0.2998(4) 0.3292(5) 0.83093(15) 0.144(2) Uani 1 1 d . . . . .
F4 F -0.2607(5) 0.1566(6) 0.81208(19) 0.161(2) Uani 1 1 d . . . . .
F5 F -0.0638(5) 0.1694(5) 0.85786(15) 0.1427(19) Uani 1 1 d . . . . .
F6 F -0.0439(5) 0.3445(6) 0.8438(2) 0.190(3) Uani 1 1 d . . . . .
F7 F -0.1932(6) 0.7462(4) 1.03768(16) 0.155(2) Uani 1 1 d . . . . .
F8 F -0.3694(7) 0.7997(10) 0.9818(3) 0.247(5) Uani 1 1 d . . . . .
F9 F -0.3328(9) 0.9699(7) 0.9914(2) 0.258(5) Uani 1 1 d . . . . .
F10 F -0.1170(6) 0.9090(5) 1.02729(18) 0.159(2) Uani 1 1 d . . . . .
F11 F -0.2296(6) 0.9894(5) 0.9066(2) 0.176(3) Uani 1 1 d . . . . .
F12 F -0.3213(5) 0.8373(7) 0.8932(2) 0.190(3) Uani 1 1 d . . . . .
N1 N -0.1719(3) 0.0875(3) 0.46755(13) 0.0427(7) Uani 1 1 d . . . . .
N2 N -0.0378(3) 0.6127(3) 0.64417(11) 0.0376(7) Uani 1 1 d . . . . .
C1 C -0.2157(4) 0.0382(4) 0.42191(18) 0.0563(11) Uani 1 1 d . . . . .
H1A H -0.2676 0.0981 0.4039 0.084 Uiso 1 1 calc R U . . .
H1B H -0.2673 -0.0251 0.4309 0.084 Uiso 1 1 calc R U . . .
H1C H -0.1407 0.0096 0.4014 0.084 Uiso 1 1 calc R U . . .
C2 C -0.0594(4) 0.1374(4) 0.46575(16) 0.0483(10) Uani 1 1 d . . . . .
H2 H -0.0111 0.1422 0.4356 0.058 Uiso 1 1 calc R U . . .
C3 C -0.0148(4) 0.1809(4) 0.50710(15) 0.0452(9) Uani 1 1 d . . . . .
H3 H 0.0642 0.2140 0.5051 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0871(4) 0.1764(3) 0.55288(15) 0.0394(8) Uani 1 1 d . . . . .
C5 C -0.2058(4) 0.1275(3) 0.55264(16) 0.0431(9) Uani 1 1 d . . . . .
H5 H -0.2585 0.1247 0.5818 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2454(4) 0.0837(3) 0.51005(16) 0.0459(9) Uani 1 1 d . . . . .
H6 H -0.3244 0.0509 0.5106 0.055 Uiso 1 1 calc R U . . .
C7 C -0.0392(4) 0.2175(3) 0.59852(15) 0.0408(8) Uani 1 1 d . . . . .
C8 C 0.1952(5) 0.3523(4) 0.68709(19) 0.0617(12) Uani 1 1 d . . . . .
H8A H 0.1581 0.3862 0.7175 0.093 Uiso 1 1 calc R U . . .
H8B H 0.2271 0.4125 0.6655 0.093 Uiso 1 1 calc R U . . .
H8C H 0.2662 0.2943 0.6945 0.093 Uiso 1 1 calc R U . . .
C9 C 0.0928(4) 0.2965(3) 0.66198(16) 0.0462(9) Uani 1 1 d . . . . .
C10 C -0.0192(4) 0.2522(3) 0.68229(16) 0.0473(9) Uani 1 1 d . . . . .
C11 C -0.0932(4) 0.2081(4) 0.64593(16) 0.0458(9) Uani 1 1 d . . . . .
H11 H -0.1713 0.1757 0.6535 0.055 Uiso 1 1 calc R U . . .
C12 C -0.0604(4) 0.2520(4) 0.73534(17) 0.0513(10) Uani 1 1 d . . . . .
C13 C -0.1998(5) 0.2950(4) 0.74989(19) 0.0611(12) Uani 1 1 d . . . . .
C14 C -0.2098(7) 0.2775(10) 0.8052(3) 0.125(3) Uani 1 1 d . . . . .
C15 C -0.0745(7) 0.2504(6) 0.8224(2) 0.0807(17) Uani 1 1 d . . . . .
C16 C 0.0099(5) 0.2218(4) 0.77602(18) 0.0574(11) Uani 1 1 d . . . . .
C17 C 0.1435(5) 0.1690(4) 0.78200(17) 0.0603(12) Uani 1 1 d . . . . .
C18 C 0.1669(7) 0.0222(5) 0.7098(2) 0.0855(19) Uani 1 1 d . . . . .
H18A H 0.1790 0.0702 0.6803 0.128 Uiso 1 1 calc R U . . .
H18B H 0.0761 0.0101 0.7148 0.128 Uiso 1 1 calc R U . . .
H18C H 0.2183 -0.0520 0.7061 0.128 Uiso 1 1 calc R U . . .
C19 C 0.4382(7) 0.1385(9) 0.8633(3) 0.139(3) Uani 1 1 d . . . . .
H19A H 0.4281 0.2135 0.8785 0.208 Uiso 1 1 calc R U . . .
H19B H 0.5240 0.1258 0.8472 0.208 Uiso 1 1 calc R U . . .
H19C H 0.4276 0.0782 0.8884 0.208 Uiso 1 1 calc R U . . .
C20 C 0.2095(5) 0.0821(5) 0.75376(18) 0.0646(13) Uani 1 1 d . . . . .
C21 C 0.2189(6) 0.1965(6) 0.8228(2) 0.0745(15) Uani 1 1 d . . . . .
H21 H 0.1882 0.2529 0.8457 0.089 Uiso 1 1 calc R U . . .
C22 C 0.3359(6) 0.1354(6) 0.8252(2) 0.0855(18) Uani 1 1 d . . . . .
C23 C -0.0604(4) 0.5809(4) 0.59292(15) 0.0479(9) Uani 1 1 d . . . . .
H23A H 0.0201 0.5793 0.5730 0.072 Uiso 1 1 calc R U . . .
H23B H -0.1245 0.6377 0.5789 0.072 Uiso 1 1 calc R U . . .
H23C H -0.0917 0.5049 0.5935 0.072 Uiso 1 1 calc R U . . .
C24 C 0.0745(4) 0.6527(4) 0.65504(15) 0.0442(9) Uani 1 1 d . . . . .
H24 H 0.1413 0.6554 0.6304 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0933(4) 0.6895(4) 0.70141(15) 0.0459(9) Uani 1 1 d . . . . .
H25 H 0.1728 0.7156 0.7083 0.055 Uiso 1 1 calc R U . . .
C26 C -0.0066(4) 0.6881(4) 0.73860(14) 0.0427(9) Uani 1 1 d . . . . .
C27 C -0.1218(4) 0.6447(4) 0.72622(15) 0.0475(9) Uani 1 1 d . . . . .
H27 H -0.1902 0.6405 0.7501 0.057 Uiso 1 1 calc R U . . .
C28 C -0.1347(4) 0.6085(4) 0.67940(15) 0.0447(9) Uani 1 1 d . . . . .
H28 H -0.2124 0.5801 0.6716 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0076(4) 0.7331(4) 0.78823(15) 0.0474(9) Uani 1 1 d . . . . .
C30 C 0.0942(6) 0.8200(4) 0.86153(17) 0.0632(13) Uani 1 1 d . . . . .
C31 C 0.1799(7) 0.8787(6) 0.8943(2) 0.097(2) Uani 1 1 d . . . . .
H31A H 0.1263 0.9203 0.9196 0.145 Uiso 1 1 calc R U . . .
H31B H 0.2278 0.9327 0.8746 0.145 Uiso 1 1 calc R U . . .
H31C H 0.2401 0.8206 0.9097 0.145 Uiso 1 1 calc R U . . .
C32 C -0.0312(5) 0.7913(4) 0.86983(16) 0.0538(11) Uani 1 1 d . . . . .
C33 C -0.0805(4) 0.7431(4) 0.82755(15) 0.0516(10) Uani 1 1 d . . . . .
H33 H -0.1648 0.7208 0.8269 0.062 Uiso 1 1 calc R U . . .
C34 C -0.1038(5) 0.8090(4) 0.91798(18) 0.0621(13) Uani 1 1 d . . . . .
C35 C -0.2368(8) 0.8764(6) 0.9204(3) 0.093(2) Uani 1 1 d . . . . .
C36 C -0.2775(8) 0.8761(7) 0.9755(3) 0.108(2) Uani 1 1 d . . . . .
C37 C -0.1641(8) 0.8230(5) 1.0028(2) 0.0867(19) Uani 1 1 d . . . . .
C38 C -0.0643(6) 0.7749(4) 0.96358(17) 0.0626(13) Uani 1 1 d . . . . .
C39 C 0.0541(6) 0.7024(5) 0.97682(17) 0.0646(13) Uani 1 1 d . . . . .
C40 C 0.1419(7) 0.7361(6) 1.01196(19) 0.0845(18) Uani 1 1 d . . . . .
H40 H 0.1259 0.8045 1.0298 0.101 Uiso 1 1 calc R U . . .
C41 C 0.2485(8) 0.6609(8) 1.0170(2) 0.101(2) Uani 1 1 d . . . . .
C42 C 0.3676(9) 0.6730(11) 1.0482(3) 0.164(5) Uani 1 1 d . . . . .
H42A H 0.3496 0.7399 1.0688 0.246 Uiso 1 1 calc R U . . .
H42B H 0.4430 0.6828 1.0263 0.246 Uiso 1 1 calc R U . . .
H42C H 0.3846 0.6037 1.0688 0.246 Uiso 1 1 calc R U . . .
C43 C 0.0976(6) 0.5979(5) 0.95619(18) 0.0701(14) Uani 1 1 d . . . . .
C44 C 0.0345(7) 0.5295(5) 0.9197(2) 0.0807(17) Uani 1 1 d . . . . .
H44A H -0.0590 0.5437 0.9243 0.121 Uiso 1 1 calc R U . . .
H44B H 0.0610 0.4475 0.9248 0.121 Uiso 1 1 calc R U . . .
H44C H 0.0610 0.5534 0.8864 0.121 Uiso 1 1 calc R U . . .
C45 C 0.5533(5) 0.9684(5) 0.6529(3) 0.0814(17) Uani 1 1 d . . . . .
H45A H 0.5441 0.9573 0.6181 0.122 Uiso 1 1 calc R U . . .
H45B H 0.5242 1.0482 0.6607 0.122 Uiso 1 1 calc R U . . .
H45C H 0.5012 0.9170 0.6723 0.122 Uiso 1 1 calc R U . . .
C46 C 0.7211(7) 0.9514(5) 0.7154(2) 0.0855(18) Uani 1 1 d . . . . .
H46A H 0.6832 0.8913 0.7353 0.128 Uiso 1 1 calc R U . . .
H46B H 0.6866 1.0269 0.7273 0.128 Uiso 1 1 calc R U . . .
H46C H 0.8145 0.9420 0.7178 0.128 Uiso 1 1 calc R U . . .
N3 N 0.6899(4) 0.9426(3) 0.66440(16) 0.0583(10) Uani 1 1 d . . . . .
C47 C 0.7798(6) 0.9016(4) 0.63043(19) 0.0592(12) Uani 1 1 d . . . . .
H47 H 0.7515 0.8885 0.5990 0.071 Uiso 1 1 calc R U . . .
O14 O 0.8963(4) 0.8797(3) 0.63683(15) 0.0799(11) Uani 1 1 d . . . . .
C48 C 0.4460(13) 0.5595(12) 0.8452(4) 0.213(7) Uani 1 1 d . . . . .
H48A H 0.5251 0.5797 0.8586 0.320 Uiso 1 1 calc R U . . .
H48B H 0.4307 0.4815 0.8563 0.320 Uiso 1 1 calc R U . . .
H48C H 0.3737 0.6135 0.8566 0.320 Uiso 1 1 calc R U . . .
C49 C 0.3919(12) 0.4932(11) 0.7652(4) 0.200(6) Uani 1 1 d . . . . .
H49A H 0.4239 0.5007 0.7311 0.300 Uiso 1 1 calc R U . . .
H49B H 0.2995 0.5173 0.7676 0.300 Uiso 1 1 calc R U . . .
H49C H 0.4077 0.4130 0.7765 0.300 Uiso 1 1 calc R U . . .
N4 N 0.4578(5) 0.5650(6) 0.7952(2) 0.0914(16) Uani 1 1 d . . . . .
C50 C 0.5330(10) 0.6385(11) 0.7712(4) 0.152(4) Uani 1 1 d . . . . .
H50 H 0.5335 0.6466 0.7367 0.183 Uiso 1 1 calc R U . . .
O15 O 0.6035(7) 0.6969(8) 0.7955(3) 0.191(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
Mo1 O12 1.701(3) . ?
Mo1 O3 1.703(3) . ?
Mo1 O5 1.898(2) 2_666 ?
Mo1 O9 1.988(2) . ?
Mo1 O8 2.338(2) . ?
Mo1 O10 2.360(2) 2_666 ?
Mo2 O2 1.702(3) . ?
Mo2 O11 1.714(2) . ?
Mo2 O7 1.918(2) . ?
Mo2 O5 1.932(2) . ?
Mo2 O6 2.293(2) . ?
Mo2 O8 2.402(2) 2_666 ?
Mo3 O1 1.683(2) . ?
Mo3 O6 1.755(2) . ?
Mo3 O10 1.945(2) . ?
Mo3 O9 1.952(2) . ?
Mo3 O8 2.135(2) . ?
Mo3 O8 2.393(2) 2_666 ?
Mo4 O13 1.696(3) . ?
Mo4 O4 1.698(3) . ?
Mo4 O7 1.901(2) . ?
Mo4 O10 1.989(2) 2_666 ?
Mo4 O9 2.361(2) . ?
Mo4 O8 2.377(2) 2_666 ?
S1 C9 1.715(4) . ?
S1 C7 1.728(4) . ?
S2 C29 1.724(4) . ?
S2 C30 1.724(5) . ?
S3 C20 1.716(6) . ?
S3 C22 1.728(7) . ?
S4 C41 1.710(8) . ?
S4 C43 1.710(6) . ?
O5 Mo1 1.898(2) 2_666 ?
O8 Mo4 2.377(2) 2_666 ?
O8 Mo3 2.393(2) 2_666 ?
O8 Mo2 2.402(2) 2_666 ?
O10 Mo4 1.989(2) 2_666 ?
O10 Mo1 2.360(2) 2_666 ?
F1 C13 1.318(6) . ?
F2 C13 1.314(6) . ?
F3 C14 1.239(7) . ?
F4 C14 1.536(11) . ?
F5 C15 1.309(7) . ?
F6 C15 1.316(7) . ?
F7 C37 1.310(7) . ?
F8 C36 1.356(11) . ?
F9 C36 1.241(8) . ?
F10 C37 1.350(8) . ?
F11 C35 1.345(8) . ?
F12 C35 1.291(9) . ?
N1 C2 1.341(5) . ?
N1 C6 1.337(5) . ?
N1 C1 1.481(5) . ?
N2 C28 1.341(5) . ?
N2 C24 1.336(5) . ?
N2 C23 1.475(5) . ?
C2 C3 1.356(6) . ?
C3 C4 1.406(5) . ?
C4 C5 1.396(5) . ?
C4 C7 1.458(6) . ?
C5 C6 1.365(6) . ?
C7 C11 1.368(5) . ?
C8 C9 1.491(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.409(6) . ?
C10 C12 1.466(6) . ?
C12 C16 1.359(7) . ?
C12 C13 1.502(6) . ?
C13 C14 1.492(8) . ?
C14 C15 1.488(9) . ?
C15 C16 1.507(7) . ?
C16 C17 1.456(7) . ?
C17 C20 1.375(7) . ?
C17 C21 1.439(7) . ?
C18 C20 1.496(7) . ?
C19 C22 1.512(9) . ?
C21 C22 1.331(8) . ?
C24 C25 1.361(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.392(5) . ?
C26 C29 1.468(5) . ?
C27 C28 1.357(6) . ?
C29 C33 1.355(6) . ?
C30 C32 1.368(7) . ?
C30 C31 1.503(7) . ?
C32 C33 1.422(6) . ?
C32 C34 1.469(6) . ?
C34 C38 1.345(7) . ?
C34 C35 1.498(8) . ?
C35 C36 1.520(9) . ?
C36 C37 1.477(10) . ?
C37 C38 1.508(7) . ?
C38 C39 1.455(8) . ?
C39 C43 1.363(7) . ?
C39 C40 1.431(8) . ?
C40 C41 1.332(10) . ?
C41 C42 1.542(10) . ?
C43 C44 1.494(8) . ?
C45 N3 1.452(7) . ?
C46 N3 1.436(7) . ?
N3 C47 1.325(6) . ?
C47 O14 1.218(6) . ?
C48 N4 1.345(10) . ?
C49 N4 1.419(10) . ?
N4 C50 1.331(12) . ?
C50 O15 1.259(12) . ?

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
O12 Mo1 O3 104.61(14) . . ?
O12 Mo1 O5 100.04(12) . 2_666 ?
O3 Mo1 O5 101.17(12) . 2_666 ?
O12 Mo1 O9 102.35(12) . . ?
O3 Mo1 O9 98.02(11) . . ?
O5 Mo1 O9 145.63(10) 2_666 . ?
O12 Mo1 O8 159.16(11) . . ?
O3 Mo1 O8 96.18(11) . . ?
O5 Mo1 O8 76.81(9) 2_666 . ?
O9 Mo1 O8 72.97(8) . . ?
O12 Mo1 O10 87.98(11) . 2_666 ?
O3 Mo1 O10 165.19(11) . 2_666 ?
O5 Mo1 O10 83.90(9) 2_666 2_666 ?
O9 Mo1 O10 71.25(8) . 2_666 ?
O8 Mo1 O10 71.24(8) . 2_666 ?
O2 Mo2 O11 104.67(13) . . ?
O2 Mo2 O7 99.07(12) . . ?
O11 Mo2 O7 101.50(12) . . ?
O2 Mo2 O5 98.77(12) . . ?
O11 Mo2 O5 101.14(12) . . ?
O7 Mo2 O5 146.43(10) . . ?
O2 Mo2 O6 165.10(11) . . ?
O11 Mo2 O6 90.22(11) . . ?
O7 Mo2 O6 77.94(10) . . ?
O5 Mo2 O6 77.52(10) . . ?
O2 Mo2 O8 94.42(11) . 2_666 ?
O11 Mo2 O8 160.90(11) . 2_666 ?
O7 Mo2 O8 75.84(9) . 2_666 ?
O5 Mo2 O8 74.64(8) . 2_666 ?
O6 Mo2 O8 70.69(8) . 2_666 ?
O1 Mo3 O6 103.50(12) . . ?
O1 Mo3 O10 101.73(12) . . ?
O6 Mo3 O10 96.29(11) . . ?
O1 Mo3 O9 101.42(12) . . ?
O6 Mo3 O9 96.84(11) . . ?
O10 Mo3 O9 149.82(9) . . ?
O1 Mo3 O8 99.98(10) . . ?
O6 Mo3 O8 156.52(10) . . ?
O10 Mo3 O8 78.72(9) . . ?
O9 Mo3 O8 78.43(9) . . ?
O1 Mo3 O8 176.26(10) . 2_666 ?
O6 Mo3 O8 80.23(9) . 2_666 ?
O10 Mo3 O8 77.45(9) . 2_666 ?
O9 Mo3 O8 78.18(8) . 2_666 ?
O8 Mo3 O8 76.28(9) . 2_666 ?
O13 Mo4 O4 104.87(15) . . ?
O13 Mo4 O7 102.34(13) . . ?
O4 Mo4 O7 101.12(12) . . ?
O13 Mo4 O10 101.59(12) . 2_666 ?
O4 Mo4 O10 97.60(12) . 2_666 ?
O7 Mo4 O10 144.51(10) . 2_666 ?
O13 Mo4 O9 90.06(12) . . ?
O4 Mo4 O9 163.12(11) . . ?
O7 Mo4 O9 82.93(9) . . ?
O10 Mo4 O9 71.22(9) 2_666 . ?
O13 Mo4 O8 161.33(12) . 2_666 ?
O4 Mo4 O8 93.51(11) . 2_666 ?
O7 Mo4 O8 76.76(9) . 2_666 ?
O10 Mo4 O8 72.22(8) 2_666 2_666 ?
O9 Mo4 O8 71.29(8) . 2_666 ?
C9 S1 C7 92.6(2) . . ?
C29 S2 C30 92.4(2) . . ?
C20 S3 C22 93.3(3) . . ?
C41 S4 C43 93.4(3) . . ?
Mo1 O5 Mo2 116.54(11) 2_666 . ?
Mo3 O6 Mo2 116.75(11) . . ?
Mo4 O7 Mo2 116.14(12) . . ?
Mo3 O8 Mo1 92.10(8) . . ?
Mo3 O8 Mo4 91.57(7) . 2_666 ?
Mo1 O8 Mo4 164.05(11) . 2_666 ?
Mo3 O8 Mo3 103.71(9) . 2_666 ?
Mo1 O8 Mo3 97.50(8) . 2_666 ?
Mo4 O8 Mo3 96.70(8) 2_666 2_666 ?
Mo3 O8 Mo2 163.94(11) . 2_666 ?
Mo1 O8 Mo2 86.79(7) . 2_666 ?
Mo4 O8 Mo2 85.41(7) 2_666 2_666 ?
Mo3 O8 Mo2 92.31(7) 2_666 2_666 ?
Mo3 O9 Mo1 109.82(11) . . ?
Mo3 O9 Mo4 111.14(10) . . ?
Mo1 O9 Mo4 103.55(9) . . ?
Mo3 O10 Mo4 110.79(10) . 2_666 ?
Mo3 O10 Mo1 111.06(10) . 2_666 ?
Mo4 O10 Mo1 103.52(10) 2_666 2_666 ?
C2 N1 C6 120.4(4) . . ?
C2 N1 C1 119.6(4) . . ?
C6 N1 C1 120.0(4) . . ?
C28 N2 C24 119.8(3) . . ?
C28 N2 C23 119.2(3) . . ?
C24 N2 C23 120.9(3) . . ?
N1 C2 C3 121.1(4) . . ?
C2 C3 C4 120.5(4) . . ?
C5 C4 C3 116.4(4) . . ?
C5 C4 C7 121.6(3) . . ?
C3 C4 C7 121.9(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 N1 120.9(4) . . ?
C11 C7 C4 127.8(4) . . ?
C11 C7 S1 110.4(3) . . ?
C4 C7 S1 121.8(3) . . ?
C10 C9 C8 129.5(4) . . ?
C10 C9 S1 110.8(3) . . ?
C8 C9 S1 119.7(3) . . ?
C9 C10 C11 112.4(4) . . ?
C9 C10 C12 125.0(4) . . ?
C11 C10 C12 122.6(4) . . ?
C7 C11 C10 113.7(4) . . ?
C16 C12 C10 130.2(4) . . ?
C16 C12 C13 111.4(4) . . ?
C10 C12 C13 118.4(4) . . ?
F1 C13 F2 105.4(5) . . ?
F1 C13 C14 109.1(6) . . ?
F2 C13 C14 110.1(5) . . ?
F1 C13 C12 112.7(4) . . ?
F2 C13 C12 115.0(4) . . ?
C14 C13 C12 104.4(5) . . ?
F3 C14 C15 122.9(7) . . ?
F3 C14 C13 121.5(7) . . ?
C15 C14 C13 107.7(5) . . ?
F3 C14 F4 95.1(6) . . ?
C15 C14 F4 100.5(7) . . ?
C13 C14 F4 103.1(7) . . ?
F5 C15 F6 103.6(6) . . ?
F5 C15 C14 114.1(6) . . ?
F6 C15 C14 107.2(7) . . ?
F5 C15 C16 114.2(5) . . ?
F6 C15 C16 112.6(5) . . ?
C14 C15 C16 105.2(5) . . ?
C12 C16 C17 132.8(4) . . ?
C12 C16 C15 109.3(5) . . ?
C17 C16 C15 117.9(5) . . ?
C20 C17 C21 111.3(5) . . ?
C20 C17 C16 126.4(4) . . ?
C21 C17 C16 122.1(5) . . ?
C17 C20 C18 129.9(5) . . ?
C17 C20 S3 110.5(4) . . ?
C18 C20 S3 119.6(4) . . ?
C22 C21 C17 115.1(6) . . ?
C21 C22 C19 129.4(7) . . ?
C21 C22 S3 109.8(5) . . ?
C19 C22 S3 120.8(6) . . ?
N2 C24 C25 121.4(4) . . ?
C24 C25 C26 120.1(4) . . ?
C27 C26 C25 117.0(4) . . ?
C27 C26 C29 121.4(4) . . ?
C25 C26 C29 121.6(4) . . ?
C28 C27 C26 120.2(4) . . ?
N2 C28 C27 121.4(4) . . ?
C33 C29 C26 129.3(4) . . ?
C33 C29 S2 111.0(3) . . ?
C26 C29 S2 119.8(3) . . ?
C32 C30 C31 130.6(5) . . ?
C32 C30 S2 110.6(3) . . ?
C31 C30 S2 118.8(4) . . ?
C30 C32 C33 112.9(4) . . ?
C30 C32 C34 122.2(4) . . ?
C33 C32 C34 125.0(4) . . ?
C29 C33 C32 113.2(4) . . ?
C38 C34 C32 128.0(5) . . ?
C38 C34 C35 111.8(5) . . ?
C32 C34 C35 120.2(5) . . ?
F12 C35 F11 107.1(7) . . ?
F12 C35 C34 115.0(6) . . ?
F11 C35 C34 111.0(6) . . ?
F12 C35 C36 113.3(7) . . ?
F11 C35 C36 105.8(6) . . ?
C34 C35 C36 104.2(6) . . ?
F9 C36 F8 104.6(8) . . ?
F9 C36 C37 116.4(8) . . ?
F8 C36 C37 105.7(8) . . ?
F9 C36 C35 115.8(8) . . ?
F8 C36 C35 105.8(8) . . ?
C37 C36 C35 107.5(5) . . ?
F7 C37 F10 104.7(6) . . ?
F7 C37 C36 114.2(7) . . ?
F10 C37 C36 107.7(6) . . ?
F7 C37 C38 114.0(5) . . ?
F10 C37 C38 110.3(6) . . ?
C36 C37 C38 105.9(5) . . ?
C34 C38 C39 128.5(4) . . ?
C34 C38 C37 109.9(5) . . ?
C39 C38 C37 121.5(5) . . ?
C43 C39 C40 112.0(6) . . ?
C43 C39 C38 124.7(5) . . ?
C40 C39 C38 123.2(5) . . ?
C41 C40 C39 114.2(6) . . ?
C40 C41 C42 128.4(8) . . ?
C40 C41 S4 110.2(5) . . ?
C42 C41 S4 121.3(7) . . ?
C39 C43 C44 129.5(6) . . ?
C39 C43 S4 110.1(4) . . ?
C44 C43 S4 120.3(4) . . ?
C47 N3 C46 121.1(5) . . ?
C47 N3 C45 121.5(5) . . ?
C46 N3 C45 117.0(5) . . ?
O14 C47 N3 125.6(5) . . ?
C50 N4 C48 121.2(10) . . ?
C50 N4 C49 116.4(9) . . ?
C48 N4 C49 122.3(10) . . ?
O15 C50 N4 119.7(10) . . ?

_refine_diff_density_max         1.715
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.098

