# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2057188'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H15 F6 N S2'
_chemical_formula_sum            'C21 H15 F6 N S2'
_chemical_formula_weight         459.46

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'
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'
S S 0.1246 0.1234 '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                   14.2422(13)
_cell_length_b                   8.7585(9)
_cell_length_c                   15.9650(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.351(4)
_cell_angle_gamma                90
_cell_volume                     1975.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.5727
_cell_measurement_theta_max      30.5313

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            17633
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5579
_reflns_number_gt                4561
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.3220P] 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         5579
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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 0.21925(10) -0.28300(17) -0.10793(9) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.27093(11) -0.43451(17) -0.08747(10) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.35904(11) -0.38626(17) -0.02803(10) 0.0207(3) Uani 1 1 d . . . . .
C4 C 0.33472(10) -0.23334(16) 0.00770(9) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.25107(10) -0.18262(16) -0.03313(9) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.19229(9) -0.05172(16) -0.01629(9) 0.0151(3) Uani 1 1 d . . . . .
C7 C 0.14689(10) 0.04379(16) -0.08222(9) 0.0156(3) Uani 1 1 d . . . . .
H7 H 0.154279 0.031219 -0.140121 0.019 Uiso 1 1 calc R U . . .
C8 C 0.09183(10) 0.15489(16) -0.05325(9) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.17088(10) -0.01156(16) 0.06260(9) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.20410(12) -0.08001(19) 0.14723(9) 0.0231(3) Uani 1 1 d . . . . .
H10A H 0.217538 -0.188741 0.140478 0.035 Uiso 1 1 calc R U . . .
H10B H 0.154712 -0.068296 0.184220 0.035 Uiso 1 1 calc R U . . .
H10C H 0.261772 -0.027773 0.172325 0.035 Uiso 1 1 calc R U . . .
C11 C 0.03346(10) 0.26992(16) -0.10254(9) 0.0154(3) Uani 1 1 d . . . . .
C12 C 0.04490(10) 0.29934(17) -0.18662(9) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.091859 0.246922 -0.212686 0.023 Uiso 1 1 calc R U . . .
C13 C -0.01311(11) 0.40588(19) -0.23141(10) 0.0227(3) Uani 1 1 d . . . . .
H13 H -0.003915 0.424435 -0.288426 0.027 Uiso 1 1 calc R U . . .
C14 C -0.09114(11) 0.45652(18) -0.11947(10) 0.0225(3) Uani 1 1 d . . . . .
H14 H -0.138745 0.510937 -0.095315 0.027 Uiso 1 1 calc R U . . .
C15 C -0.03628(11) 0.35278(17) -0.06857(10) 0.0202(3) Uani 1 1 d . . . . .
H15 H -0.046192 0.338521 -0.011368 0.024 Uiso 1 1 calc R U . . .
C16 C 0.40172(10) -0.15931(16) 0.07138(9) 0.0179(3) Uani 1 1 d . . . . .
C17 C 0.42482(10) -0.00605(16) 0.07971(9) 0.0184(3) Uani 1 1 d . . . . .
C18 C 0.50047(11) 0.01870(18) 0.14574(10) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.525241 0.117308 0.160145 0.027 Uiso 1 1 calc R U . . .
C19 C 0.53444(12) -0.11024(19) 0.18656(10) 0.0251(3) Uani 1 1 d . . . . .
C20 C 0.61518(14) -0.1266(2) 0.25680(12) 0.0381(5) Uani 1 1 d . . . . .
H20A H 0.654068 -0.033926 0.260070 0.057 Uiso 1 1 calc R U . . .
H20B H 0.654048 -0.214713 0.245536 0.057 Uiso 1 1 calc R U . . .
H20C H 0.589932 -0.141664 0.310495 0.057 Uiso 1 1 calc R U . . .
C21 C 0.38195(11) 0.12169(17) 0.02507(11) 0.0222(3) Uani 1 1 d . . . . .
H21A H 0.363100 0.083703 -0.032358 0.033 Uiso 1 1 calc R U . . .
H21B H 0.428535 0.203706 0.023714 0.033 Uiso 1 1 calc R U . . .
H21C H 0.326201 0.161123 0.048154 0.033 Uiso 1 1 calc R U . . .
F1 F 0.12443(7) -0.30370(12) -0.12293(6) 0.0282(2) Uani 1 1 d . . . . .
F2 F 0.24562(7) -0.22471(11) -0.18066(6) 0.0285(2) Uani 1 1 d . . . . .
F3 F 0.21637(7) -0.52574(11) -0.04512(7) 0.0326(2) Uani 1 1 d . . . . .
F4 F 0.29083(8) -0.51159(12) -0.15530(7) 0.0351(3) Uani 1 1 d . . . . .
F5 F 0.38135(8) -0.49346(11) 0.03256(7) 0.0363(3) Uani 1 1 d . . . . .
F6 F 0.43399(7) -0.37692(12) -0.07220(8) 0.0365(3) Uani 1 1 d . . . . .
N1 N -0.08126(10) 0.48468(15) -0.20018(9) 0.0232(3) Uani 1 1 d . . . . .
S1 S 0.09496(3) 0.14197(4) 0.05543(2) 0.01838(9) Uani 1 1 d . . . . .
S2 S 0.47412(3) -0.26839(4) 0.14499(3) 0.02383(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 F1 1.3532(17) . ?
C1 F2 1.3644(18) . ?
C1 C5 1.505(2) . ?
C1 C2 1.532(2) . ?
C2 F4 1.3369(18) . ?
C2 F3 1.3543(19) . ?
C2 C3 1.533(2) . ?
C3 F6 1.3550(19) . ?
C3 F5 1.3562(18) . ?
C3 C4 1.513(2) . ?
C4 C5 1.3575(19) . ?
C4 C16 1.4547(19) . ?
C5 C6 1.4646(19) . ?
C6 C9 1.379(2) . ?
C6 C7 1.4324(19) . ?
C7 C8 1.367(2) . ?
C7 H7 0.9500 . ?
C8 C11 1.4691(19) . ?
C8 S1 1.7337(15) . ?
C9 C10 1.498(2) . ?
C9 S1 1.7200(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.395(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 N1 1.338(2) . ?
C13 H13 0.9500 . ?
C14 N1 1.337(2) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.384(2) . ?
C16 S2 1.7456(15) . ?
C17 C18 1.424(2) . ?
C17 C21 1.500(2) . ?
C18 C19 1.361(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.507(2) . ?
C19 S2 1.7179(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
F1 C1 F2 106.06(12) . . ?
F1 C1 C5 114.27(12) . . ?
F2 C1 C5 111.64(12) . . ?
F1 C1 C2 111.28(12) . . ?
F2 C1 C2 109.17(12) . . ?
C5 C1 C2 104.42(11) . . ?
F4 C2 F3 107.53(13) . . ?
F4 C2 C1 114.24(13) . . ?
F3 C2 C1 109.07(13) . . ?
F4 C2 C3 113.52(13) . . ?
F3 C2 C3 109.28(13) . . ?
C1 C2 C3 103.07(12) . . ?
F6 C3 F5 106.54(13) . . ?
F6 C3 C4 112.10(12) . . ?
F5 C3 C4 112.83(13) . . ?
F6 C3 C2 109.36(13) . . ?
F5 C3 C2 110.44(12) . . ?
C4 C3 C2 105.58(12) . . ?
C5 C4 C16 130.29(13) . . ?
C5 C4 C3 109.74(12) . . ?
C16 C4 C3 119.78(12) . . ?
C4 C5 C6 130.93(13) . . ?
C4 C5 C1 110.27(12) . . ?
C6 C5 C1 118.79(12) . . ?
C9 C6 C7 112.98(13) . . ?
C9 C6 C5 124.46(13) . . ?
C7 C6 C5 122.49(13) . . ?
C8 C7 C6 113.06(13) . . ?
C8 C7 H7 123.5 . . ?
C6 C7 H7 123.5 . . ?
C7 C8 C11 128.08(13) . . ?
C7 C8 S1 110.48(11) . . ?
C11 C8 S1 121.41(11) . . ?
C6 C9 C10 129.81(13) . . ?
C6 C9 S1 110.44(10) . . ?
C10 C9 S1 119.74(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 117.01(13) . . ?
C15 C11 C8 122.07(13) . . ?
C12 C11 C8 120.91(13) . . ?
C13 C12 C11 119.07(14) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N1 C13 C12 124.68(15) . . ?
N1 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
N1 C14 C15 124.28(14) . . ?
N1 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C11 119.18(14) . . ?
C14 C15 H15 120.4 . . ?
C11 C15 H15 120.4 . . ?
C17 C16 C4 128.74(13) . . ?
C17 C16 S2 110.69(11) . . ?
C4 C16 S2 120.31(11) . . ?
C16 C17 C18 111.51(13) . . ?
C16 C17 C21 126.40(13) . . ?
C18 C17 C21 122.01(13) . . ?
C19 C18 C17 114.64(14) . . ?
C19 C18 H18 122.7 . . ?
C17 C18 H18 122.7 . . ?
C18 C19 C20 128.73(16) . . ?
C18 C19 S2 110.76(11) . . ?
C20 C19 S2 120.48(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 N1 C13 115.77(13) . . ?
C9 S1 C8 93.04(7) . . ?
C19 S2 C16 92.40(7) . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2057190'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 F6 N S2, C F3 O3 S'
_chemical_formula_sum            'C23 H18 F9 N O3 S3'
_chemical_formula_weight         623.56

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'
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'

_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                   8.7267(5)
_cell_length_b                   14.2672(9)
_cell_length_c                   21.1854(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.306(3)
_cell_angle_gamma                90
_cell_volume                     2630.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    5013
_cell_measurement_theta_min      2.3991
_cell_measurement_theta_max      22.7696

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.373
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19315
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.399
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_full        27.000
_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             6076
_reflns_number_gt                3747
_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_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+2.2161P] 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         6076
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.029
_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
C10 C 0.2612(5) 0.9222(3) 0.14411(19) 0.0709(11) Uani 1 1 d . . . . .
H10A H 0.201398 0.979967 0.137429 0.106 Uiso 1 1 calc R U . . .
H10B H 0.191346 0.868462 0.144205 0.106 Uiso 1 1 calc R U . . .
H10C H 0.330076 0.914828 0.109974 0.106 Uiso 1 1 calc R U . . .
C22 C -0.0234(5) 1.1415(4) 0.3078(3) 0.0799(13) Uani 1 1 d . . . . .
C24 C 0.5009(5) 0.8406(3) 0.58416(18) 0.0680(11) Uani 1 1 d . . . . .
H24A H 0.408720 0.859777 0.604520 0.102 Uiso 1 1 calc R U . . .
H24B H 0.590821 0.872878 0.604374 0.102 Uiso 1 1 calc R U . . .
H24C H 0.514804 0.772708 0.588587 0.102 Uiso 1 1 calc R U . . .
F1 F 0.8384(3) 0.92966(19) 0.20599(11) 0.0807(7) Uani 1 1 d . . . . .
F2 F 0.7113(3) 0.86426(15) 0.12678(14) 0.0843(8) Uani 1 1 d . . . . .
F3 F 0.9263(3) 1.0637(2) 0.13976(14) 0.0933(8) Uani 1 1 d . . . . .
F4 F 0.8826(3) 0.9689(2) 0.06286(12) 0.0945(9) Uani 1 1 d . . . . .
F5A F 0.7339(6) 1.1660(4) 0.0783(3) 0.113(2) Uani 0.928(15) 1 d . . P . .
F5B F 0.677(8) 1.128(5) 0.052(5) 0.113(2) Uani 0.072(15) 1 d . . P . .
F6 F 0.6326(3) 1.0499(3) 0.02490(12) 0.1032(10) Uani 1 1 d . . . . .
F7 F -0.1623(4) 1.1428(3) 0.2801(2) 0.1517(16) Uani 1 1 d . . . . .
F8 F 0.0254(6) 1.2247(3) 0.3171(3) 0.179(2) Uani 1 1 d . . . . .
F9 F 0.0642(4) 1.1020(3) 0.26793(15) 0.1267(12) Uani 1 1 d . . . . .
O1 O -0.0747(5) 0.9833(3) 0.35918(19) 0.1294(16) Uani 1 1 d . . . . .
O2 O 0.1372(4) 1.0737(3) 0.40274(18) 0.1153(13) Uani 1 1 d . . . . .
O3 O -0.1185(6) 1.1201(6) 0.4170(2) 0.199(3) Uani 1 1 d . . . . .
C1 C 0.7426(4) 0.9486(2) 0.15508(17) 0.0521(8) Uani 1 1 d . . . . .
C2 C 0.8159(4) 1.0131(3) 0.10857(18) 0.0575(9) Uani 1 1 d . . . . .
C3 C 0.6859(4) 1.0777(3) 0.0844(2) 0.0602(10) Uani 1 1 d . . . . .
C4 C 0.5648(3) 1.0682(2) 0.13073(15) 0.0425(7) Uani 1 1 d . . . . .
C5 C 0.5966(3) 0.9963(2) 0.16972(15) 0.0409(7) Uani 1 1 d . . . . .
C6 C 0.5032(3) 0.9581(2) 0.21875(15) 0.0411(7) Uani 1 1 d . . . . .
C7 C 0.5558(3) 0.9502(2) 0.28330(15) 0.0416(7) Uani 1 1 d . . . . .
H7 H 0.656864 0.966260 0.299424 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4453(3) 0.9169(2) 0.32007(15) 0.0415(7) Uani 1 1 d . . . . .
C9 C 0.3545(4) 0.9274(2) 0.20653(16) 0.0477(8) Uani 1 1 d . . . . .
C11 C 0.4572(3) 0.9018(2) 0.38807(15) 0.0410(7) Uani 1 1 d . . . . .
C12 C 0.5964(4) 0.9131(2) 0.42418(16) 0.0454(7) Uani 1 1 d . . . . .
H12 H 0.684763 0.933472 0.404437 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6066(4) 0.8952(2) 0.48752(16) 0.0493(8) Uani 1 1 d . . . . .
H13 H 0.701904 0.903848 0.511520 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3475(4) 0.8571(3) 0.48366(18) 0.0569(9) Uani 1 1 d . . . . .
H14 H 0.260481 0.838473 0.504937 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3306(4) 0.8748(2) 0.42033(17) 0.0526(8) Uani 1 1 d . . . . .
H15 H 0.232441 0.868745 0.398069 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4340(4) 1.1324(2) 0.12839(16) 0.0454(8) Uani 1 1 d . . . . .
C17 C 0.3710(4) 1.1786(2) 0.17696(17) 0.0475(8) Uani 1 1 d . . . . .
C18 C 0.2381(4) 1.2299(2) 0.1542(2) 0.0591(10) Uani 1 1 d . . . . .
H18 H 0.180047 1.266699 0.181239 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2008(4) 1.2223(3) 0.0913(2) 0.0600(10) Uani 1 1 d . . . . .
C20 C 0.0676(5) 1.2642(3) 0.0520(3) 0.0873(15) Uani 1 1 d . . . . .
H20A H -0.021901 1.222867 0.052993 0.131 Uiso 1 1 calc R U . . .
H20B H 0.094917 1.271174 0.008177 0.131 Uiso 1 1 calc R U . . .
H20C H 0.043006 1.325726 0.069036 0.131 Uiso 1 1 calc R U . . .
C21 C 0.4336(5) 1.1805(3) 0.24436(19) 0.0642(10) Uani 1 1 d . . . . .
H21A H 0.374969 1.137112 0.269126 0.096 Uiso 1 1 calc R U . . .
H21B H 0.425126 1.244107 0.261201 0.096 Uiso 1 1 calc R U . . .
H21C H 0.541799 1.161500 0.247072 0.096 Uiso 1 1 calc R U . . .
N1 N 0.4835(3) 0.86534(18) 0.51661(13) 0.0479(7) Uani 1 1 d . . . . .
S1 S 0.27838(9) 0.89224(7) 0.27442(4) 0.0536(3) Uani 1 1 d . . . . .
S2 S 0.33067(11) 1.15262(7) 0.05655(5) 0.0582(3) Uani 1 1 d . . . . .
S3 S -0.01871(11) 1.07238(10) 0.38096(5) 0.0743(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
C10 C9 1.502(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 F8 1.271(6) . ?
C22 F7 1.306(5) . ?
C22 F9 1.308(6) . ?
C22 S3 1.836(5) . ?
C24 N1 1.471(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1 C1 1.342(4) . ?
F2 C1 1.363(4) . ?
F3 C2 1.339(4) . ?
F4 C2 1.326(4) . ?
F5A F5B 0.90(12) . ?
F5A C3 1.338(8) . ?
F5B C3 0.99(6) . ?
F5B F6 1.30(11) . ?
F6 C3 1.370(5) . ?
O1 S3 1.426(4) . ?
O2 S3 1.404(3) . ?
O3 S3 1.380(5) . ?
C1 C5 1.497(4) . ?
C1 C2 1.523(5) . ?
C2 C3 1.520(5) . ?
C3 C4 1.501(5) . ?
C4 C5 1.333(4) . ?
C4 C16 1.462(4) . ?
C5 C6 1.472(4) . ?
C6 C9 1.375(4) . ?
C6 C7 1.414(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C11 1.453(4) . ?
C8 S1 1.723(3) . ?
C9 S1 1.705(3) . ?
C11 C12 1.395(4) . ?
C11 C15 1.397(4) . ?
C12 C13 1.362(5) . ?
C12 H12 0.9500 . ?
C13 N1 1.347(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.336(4) . ?
C14 C15 1.362(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.371(5) . ?
C16 S2 1.734(3) . ?
C17 C18 1.425(5) . ?
C17 C21 1.490(5) . ?
C18 C19 1.353(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.502(5) . ?
C19 S2 1.715(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F8 C22 F7 110.2(5) . . ?
F8 C22 F9 107.2(5) . . ?
F7 C22 F9 106.6(5) . . ?
F8 C22 S3 112.6(4) . . ?
F7 C22 S3 110.3(4) . . ?
F9 C22 S3 109.7(3) . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F5B F5A C3 48(4) . . ?
F5A F5B C3 90(9) . . ?
F5A F5B F6 158(7) . . ?
C3 F5B F6 72(5) . . ?
F5B F6 C3 44(3) . . ?
F1 C1 F2 105.5(3) . . ?
F1 C1 C5 114.4(3) . . ?
F2 C1 C5 110.3(3) . . ?
F1 C1 C2 112.0(3) . . ?
F2 C1 C2 109.2(3) . . ?
C5 C1 C2 105.4(3) . . ?
F4 C2 F3 106.2(3) . . ?
F4 C2 C3 113.6(3) . . ?
F3 C2 C3 109.3(3) . . ?
F4 C2 C1 114.5(3) . . ?
F3 C2 C1 109.2(3) . . ?
C3 C2 C1 104.1(3) . . ?
F5B C3 F5A 42(7) . . ?
F5B C3 F6 64(7) . . ?
F5A C3 F6 105.7(4) . . ?
F5B C3 C4 120(3) . . ?
F5A C3 C4 113.0(3) . . ?
F6 C3 C4 111.6(3) . . ?
F5B C3 C2 133(3) . . ?
F5A C3 C2 111.9(4) . . ?
F6 C3 C2 109.1(3) . . ?
C4 C3 C2 105.7(3) . . ?
C5 C4 C16 129.0(3) . . ?
C5 C4 C3 110.5(3) . . ?
C16 C4 C3 120.5(3) . . ?
C4 C5 C6 128.4(3) . . ?
C4 C5 C1 111.2(3) . . ?
C6 C5 C1 120.2(3) . . ?
C9 C6 C7 112.9(3) . . ?
C9 C6 C5 123.3(3) . . ?
C7 C6 C5 123.7(3) . . ?
C8 C7 C6 112.7(3) . . ?
C8 C7 H7 123.6 . . ?
C6 C7 H7 123.6 . . ?
C7 C8 C11 127.9(3) . . ?
C7 C8 S1 110.7(2) . . ?
C11 C8 S1 121.4(2) . . ?
C6 C9 C10 128.5(3) . . ?
C6 C9 S1 110.9(3) . . ?
C10 C9 S1 120.6(3) . . ?
C12 C11 C15 116.9(3) . . ?
C12 C11 C8 121.4(3) . . ?
C15 C11 C8 121.7(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N1 C13 C12 121.0(3) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N1 C14 C15 121.7(3) . . ?
N1 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C11 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C11 C15 H15 120.0 . . ?
C17 C16 C4 129.2(3) . . ?
C17 C16 S2 111.6(2) . . ?
C4 C16 S2 119.2(2) . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 C21 126.1(3) . . ?
C18 C17 C21 123.0(3) . . ?
C19 C18 C17 114.9(3) . . ?
C19 C18 H18 122.5 . . ?
C17 C18 H18 122.5 . . ?
C18 C19 C20 129.4(4) . . ?
C18 C19 S2 110.6(3) . . ?
C20 C19 S2 120.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 N1 C13 119.7(3) . . ?
C14 N1 C24 120.7(3) . . ?
C13 N1 C24 119.6(3) . . ?
C9 S1 C8 92.68(16) . . ?
C19 S2 C16 92.07(18) . . ?
O3 S3 O2 116.6(3) . . ?
O3 S3 O1 113.8(4) . . ?
O2 S3 O1 114.7(3) . . ?
O3 S3 C22 103.2(3) . . ?
O2 S3 C22 103.3(2) . . ?
O1 S3 C22 102.7(2) . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_OSTE2
_database_code_depnum_ccdc_archive 'CCDC 2057192'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_OSTE2               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02431 Ang.
RESPONSE: Crystals were small and diffracted weakly. Multiple attempts were made to grow better diffracting crystals. However, all yielded problems due to the weak diffraction.
;
# Added during the CSD deposition process: Tuesday 19 January 2021 10:40 AM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: 21 octobre 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H57 F18 Mo12 N4 O40 P S6'
_chemical_formula_sum            'C68 H57 F18 Mo12 N4 O40 P S6'
_chemical_formula_weight         3286.78
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_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_operation_xyz
'x, y, z'
'-x, -y, -z'


_diffrn_orient_matrix_UB_11      0.0271103
_diffrn_orient_matrix_UB_21      0.0751507
_diffrn_orient_matrix_UB_31      -0.0343233
_diffrn_orient_matrix_UB_12      0.0524893
_diffrn_orient_matrix_UB_22      -0.0180758
_diffrn_orient_matrix_UB_32      0.0097621
_diffrn_orient_matrix_UB_13      -0.0111334
_diffrn_orient_matrix_UB_23      -0.0192951
_diffrn_orient_matrix_UB_33      -0.0350737

_cell_length_a                   11.6948(9)
_cell_length_b                   18.4172(15)
_cell_length_c                   25.2352(19)
_cell_angle_alpha                75.004(3)
_cell_angle_beta                 80.190(3)
_cell_angle_gamma                84.420(3)
_cell_volume                     5165.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9337
_cell_measurement_theta_min      2.2424
_cell_measurement_theta_max      27.5387
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3180
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.967

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.1223
_diffrn_reflns_av_uneti/neti     0.0908
_diffrn_reflns_number            115319
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             23646
_reflns_number_gt                15744
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+200.1354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23646
_refine_ls_number_parameters     1374
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2217
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.582
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.275

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.07779(9) 0.24415(6) 0.23749(5) 0.0214(2) Uani 1 1 d . . . . .
Mo2 Mo 0.19156(9) 0.31139(6) 0.21984(5) 0.0232(2) Uani 1 1 d . . . . .
Mo3 Mo 0.26659(9) 0.39482(6) 0.32830(5) 0.0190(2) Uani 1 1 d . . . . .
Mo4 Mo 0.10295(9) 0.35792(6) 0.45750(5) 0.0177(2) Uani 1 1 d . . . . .
Mo5 Mo -0.18754(8) 0.28229(5) 0.47602(4) 0.0156(2) Uani 1 1 d . . . . .
Mo6 Mo -0.25624(8) 0.20444(6) 0.37774(5) 0.0184(2) Uani 1 1 d . . . . .
Mo7 Mo -0.04946(10) 0.43086(6) 0.22754(5) 0.0209(2) Uani 1 1 d . . . . .
Mo8 Mo 0.00478(9) 0.49062(5) 0.35029(5) 0.0190(2) Uani 1 1 d . . . . .
Mo9 Mo -0.26481(8) 0.39586(5) 0.35602(4) 0.0159(2) Uani 1 1 d . . . . .
Mo10 Mo 0.27706(8) 0.18688(6) 0.34926(5) 0.0189(2) Uani 1 1 d . . . . .
Mo11 Mo 0.07937(8) 0.15516(5) 0.46759(4) 0.0165(2) Uani 1 1 d . . . . .
Mo12 Mo 0.02821(8) 0.10067(5) 0.35425(4) 0.0161(2) Uani 1 1 d . . . . .
P1 P 0.0097(2) 0.29650(16) 0.35024(13) 0.0142(6) Uani 1 1 d . . . . .
O1 O -0.1183(6) 0.2952(4) 0.3779(3) 0.0148(16) Uani 1 1 d . . . . .
O2 O 0.0712(6) 0.2191(4) 0.3713(3) 0.0146(16) Uani 1 1 d . . . . .
O3 O 0.0688(7) 0.3576(4) 0.3647(3) 0.0160(16) Uani 1 1 d . . . . .
O4 O 0.0165(6) 0.3138(4) 0.2869(3) 0.0141(16) Uani 1 1 d . . . . .
O5 O 0.0883(8) 0.2598(5) 0.1994(4) 0.026(2) Uani 1 1 d . . . . .
O6 O 0.2419(7) 0.3775(5) 0.2637(4) 0.0232(19) Uani 1 1 d . . . . .
O7 O 0.2421(7) 0.3843(4) 0.4106(3) 0.0181(17) Uani 1 1 d . . . . .
O8 O -0.0657(7) 0.3389(4) 0.4735(3) 0.0184(17) Uani 1 1 d . . . . .
O9 O -0.2715(6) 0.2124(5) 0.4497(4) 0.0210(18) Uani 1 1 d . . . . .
O10 O -0.1988(7) 0.2335(4) 0.2975(4) 0.0217(18) Uani 1 1 d . . . . .
O11 O -0.1266(8) 0.2015(5) 0.1948(4) 0.029(2) Uani 1 1 d . . . . .
O12 O 0.3023(8) 0.3200(6) 0.1667(4) 0.033(2) Uani 1 1 d . . . . .
O13 O 0.4029(7) 0.4252(5) 0.3134(4) 0.029(2) Uani 1 1 d . . . . .
O14 O 0.1237(8) 0.3728(5) 0.5178(4) 0.026(2) Uani 1 1 d . . . . .
O15 O -0.2510(7) 0.2681(5) 0.5421(4) 0.0236(19) Uani 1 1 d . . . . .
O16 O -0.3686(7) 0.1530(5) 0.3802(4) 0.028(2) Uani 1 1 d . . . . .
O17 O -0.1070(7) 0.3441(5) 0.2058(4) 0.0220(18) Uani 1 1 d . . . . .
O18 O 0.0967(8) 0.4045(5) 0.1931(4) 0.028(2) Uani 1 1 d . . . . .
O19 O 0.1757(7) 0.4836(4) 0.3242(4) 0.0224(19) Uani 1 1 d . . . . .
O20 O 0.0390(7) 0.4621(5) 0.4208(4) 0.0217(18) Uani 1 1 d . U . . .
O21 O -0.2803(7) 0.3605(4) 0.4388(3) 0.0156(16) Uani 1 1 d . U . . .
O22 O -0.3337(7) 0.3078(4) 0.3593(3) 0.0168(16) Uani 1 1 d . U . . .
O23 O 0.2452(7) 0.2320(5) 0.2731(4) 0.0202(18) Uani 1 1 d . . . . .
O24 O 0.2978(6) 0.2836(4) 0.3518(3) 0.0177(17) Uani 1 1 d . . . . .
O25 O 0.1277(6) 0.2568(4) 0.4684(3) 0.0152(16) Uani 1 1 d . . . . .
O26 O -0.0684(6) 0.1963(4) 0.4810(3) 0.0172(17) Uani 1 1 d . . . . .
O27 O -0.1328(7) 0.1353(4) 0.3822(3) 0.0170(17) Uani 1 1 d . . . . .
O28 O 0.0003(7) 0.1578(4) 0.2859(4) 0.0209(18) Uani 1 1 d . . . . .
O29 O -0.1922(7) 0.4118(4) 0.2841(3) 0.0202(18) Uani 1 1 d . . . . .
O30 O -0.0004(7) 0.4778(5) 0.2747(3) 0.0209(17) Uani 1 1 d . U . . .
O31 O -0.1423(7) 0.4555(5) 0.3678(3) 0.0196(17) Uani 1 1 d . U . . .
O32 O 0.1885(7) 0.1038(4) 0.3407(3) 0.0183(17) Uani 1 1 d . U . . .
O33 O 0.2396(7) 0.1495(4) 0.4255(4) 0.0182(17) Uani 1 1 d . . . . .
O34 O 0.0406(7) 0.0838(4) 0.4348(3) 0.0160(16) Uani 1 1 d . . . . .
O35 O -0.3791(7) 0.4590(5) 0.3520(4) 0.0229(19) Uani 1 1 d . . . . .
O36 O -0.0985(9) 0.5023(5) 0.1788(4) 0.030(2) Uani 1 1 d . . . . .
O37 O -0.0164(8) 0.5851(5) 0.3400(4) 0.028(2) Uani 1 1 d . . . . .
O38 O 0.4122(7) 0.1492(5) 0.3363(4) 0.0233(19) Uani 1 1 d . . . . .
O39 O 0.1009(7) 0.1042(5) 0.5304(4) 0.0231(19) Uani 1 1 d . . . . .
O40 O 0.0071(7) 0.0125(4) 0.3529(4) 0.0235(19) Uani 1 1 d . . . . .
S1 S 0.8365(4) 0.4897(3) 0.01217(18) 0.0473(10) Uani 1 1 d . . . . .
S2 S 1.1362(5) 0.7917(3) -0.0542(2) 0.0644(14) Uani 1 1 d . . . . .
F1 F 0.6637(12) 0.7423(8) -0.0510(7) 0.092(4) Uani 1 1 d . . . . .
F2 F 0.6167(12) 0.7321(8) 0.0365(7) 0.099(5) Uani 1 1 d . . . . .
F3 F 0.6754(15) 0.8821(8) -0.0533(9) 0.129(7) Uani 1 1 d . . . . .
F4 F 0.7121(13) 0.8556(9) 0.0343(9) 0.117(6) Uani 1 1 d . . . . .
F5 F 0.8916(16) 0.8499(9) -0.0903(6) 0.106(5) Uani 1 1 d . . . . .
F6 F 0.9146(11) 0.8847(7) -0.0169(6) 0.083(4) Uani 1 1 d . . . . .
N1 N 0.6061(10) 0.3360(8) 0.2054(5) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.5506(12) 0.2775(10) 0.2510(7) 0.044(4) Uani 1 1 d . . . . .
H1A H 0.564264 0.284948 0.286462 0.067 Uiso 1 1 calc R U . . .
H1B H 0.583704 0.227898 0.247067 0.067 Uiso 1 1 calc R U . . .
H1C H 0.466863 0.280644 0.250032 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6588(13) 0.3173(10) 0.1582(7) 0.041(4) Uani 1 1 d . . . . .
H2 H 0.659744 0.267081 0.154807 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7125(13) 0.3737(8) 0.1139(6) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.752048 0.360645 0.081218 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7081(13) 0.4477(9) 0.1178(7) 0.038(4) Uani 1 1 d . . . . .
C5 C 0.6523(15) 0.4615(10) 0.1685(8) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.647913 0.511306 0.173035 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6046(14) 0.4066(10) 0.2109(6) 0.039(4) Uani 1 1 d . . . . .
H6 H 0.569853 0.418154 0.244795 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7582(14) 0.5076(9) 0.0717(6) 0.040(4) Uani 1 1 d . . . . .
C8 C 0.7494(14) 0.5825(10) 0.0685(7) 0.046(4) Uani 1 1 d . . . . .
H8 H 0.703988 0.604696 0.095785 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8162(14) 0.6243(9) 0.0192(6) 0.040(4) Uani 1 1 d . . . . .
C10 C 0.8652(16) 0.5835(10) -0.0172(7) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.9296(18) 0.6090(11) -0.0729(7) 0.057(5) Uani 1 1 d . . . . .
H11A H 0.874996 0.631362 -0.098940 0.086 Uiso 1 1 calc R U . . .
H11B H 0.973607 0.566016 -0.084217 0.086 Uiso 1 1 calc R U . . .
H11C H 0.983301 0.646656 -0.072967 0.086 Uiso 1 1 calc R U . . .
C12 C 0.8169(17) 0.7094(11) 0.0024(8) 0.055(5) Uani 1 1 d . . . . .
C13 C 0.7065(19) 0.7523(12) -0.0071(11) 0.068(6) Uani 1 1 d . . . . .
C14 C 0.738(2) 0.8356(14) -0.0173(14) 0.091(8) Uani 1 1 d . . . . .
C15 C 0.8675(16) 0.8309(10) -0.0327(9) 0.058(5) Uani 1 1 d . . . . .
C16 C 0.9088(17) 0.7532(10) -0.0097(8) 0.053(5) Uani 1 1 d . . . . .
C17 C 1.0329(18) 0.7383(11) -0.0057(8) 0.054(5) Uani 1 1 d . . . . .
C18 C 1.0819(16) 0.6852(13) 0.0356(9) 0.063(6) Uani 1 1 d . . . . .
C19 C 1.209(2) 0.6910(12) 0.0271(8) 0.062(5) Uani 1 1 d . . . . .
H19 H 1.257990 0.660712 0.051439 0.074 Uiso 1 1 calc R U . . .
C20 C 1.249(2) 0.7453(12) -0.0201(9) 0.064(5) Uani 1 1 d . . . . .
C21 C 1.0225(15) 0.6357(9) 0.0813(7) 0.044(4) Uani 1 1 d . . . . .
H21A H 0.943879 0.657154 0.090571 0.066 Uiso 1 1 calc R U . . .
H21B H 1.064152 0.627619 0.113096 0.066 Uiso 1 1 calc R U . . .
H21C H 1.017764 0.587435 0.072352 0.066 Uiso 1 1 calc R U . . .
C22 C 1.373(2) 0.7661(19) -0.0382(11) 0.101(10) Uani 1 1 d . . . . .
H22A H 1.380458 0.816969 -0.034421 0.152 Uiso 1 1 calc R U . . .
H22B H 1.397094 0.764427 -0.077032 0.152 Uiso 1 1 calc R U . . .
H22C H 1.422813 0.730254 -0.014860 0.152 Uiso 1 1 calc R U . . .
S3 S 0.4896(3) 0.34218(16) 0.54755(14) 0.0221(6) Uani 1 1 d . . . . .
S4 S 0.3110(3) 0.08277(19) 0.74360(16) 0.0332(8) Uani 1 1 d . . . . .
F7 F 0.4048(10) 0.3815(7) 0.7407(5) 0.070(3) Uani 1 1 d . . . . .
F8 F 0.2339(9) 0.4222(5) 0.7216(4) 0.048(2) Uani 1 1 d . . . . .
F9 F 0.2549(16) 0.3295(7) 0.8357(5) 0.104(6) Uani 1 1 d . . . . .
F10 F 0.1144(15) 0.3332(9) 0.7955(6) 0.110(5) Uani 1 1 d . . . . .
F11 F 0.3275(11) 0.1915(6) 0.8182(4) 0.071(4) Uani 1 1 d . . . . .
F12 F 0.1508(11) 0.1987(9) 0.8132(5) 0.090(5) Uani 1 1 d . . . . .
N2 N 0.2967(9) 0.5688(5) 0.4049(4) 0.020(2) Uani 1 1 d . . . . .
C23 C 0.2681(11) 0.6246(7) 0.3544(5) 0.024(3) Uani 1 1 d . . . . .
H23A H 0.337165 0.631359 0.325891 0.037 Uiso 1 1 calc R U . . .
H23B H 0.242521 0.672867 0.363456 0.037 Uiso 1 1 calc R U . . .
H23C H 0.205735 0.606682 0.340454 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3944(9) 0.5242(6) 0.4026(5) 0.018(2) Uani 1 1 d . . . . .
H24 H 0.445146 0.528454 0.368368 0.021 Uiso 1 1 calc R U . . .
C25 C 0.4213(9) 0.4724(6) 0.4494(5) 0.0163(19) Uani 1 1 d . . . . .
H25 H 0.490881 0.441448 0.446764 0.020 Uiso 1 1 calc R U . . .
C26 C 0.3506(9) 0.4638(6) 0.5004(5) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.2475(9) 0.5116(6) 0.5007(5) 0.016(2) Uani 1 1 d . . . . .
H27 H 0.195569 0.508963 0.534371 0.019 Uiso 1 1 calc R U . . .
C28 C 0.2223(10) 0.5607(7) 0.4535(5) 0.020(2) Uani 1 1 d . . . . .
H28 H 0.151051 0.590236 0.454409 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3734(9) 0.4085(6) 0.5502(5) 0.016(2) Uani 1 1 d . . . . .
C30 C 0.3148(10) 0.3972(6) 0.6029(5) 0.018(2) Uani 1 1 d . . . . .
H30 H 0.250373 0.428924 0.613246 0.021 Uiso 1 1 calc R U . . .
C31 C 0.3594(10) 0.3329(6) 0.6418(5) 0.019(2) Uani 1 1 d . . . . .
C32 C 0.4555(10) 0.2982(6) 0.6160(6) 0.021(3) Uani 1 1 d . . . . .
C33 C 0.5255(11) 0.2275(7) 0.6409(6) 0.028(3) Uani 1 1 d . . . . .
H33A H 0.530741 0.226056 0.679488 0.042 Uiso 1 1 calc R U . . .
H33B H 0.603805 0.227616 0.619544 0.042 Uiso 1 1 calc R U . . .
H33C H 0.487097 0.183033 0.639707 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3099(11) 0.3066(7) 0.7005(6) 0.026(3) Uani 1 1 d . . . . .
C35 C 0.3032(13) 0.3611(7) 0.7381(6) 0.033(3) Uani 1 1 d . . . . .
C36 C 0.248(3) 0.3130(11) 0.7934(8) 0.084(9) Uani 1 1 d . . . . .
C37 C 0.2480(14) 0.2331(9) 0.7893(7) 0.038(4) Uani 1 1 d . . . . .
C38 C 0.2781(11) 0.2365(6) 0.7278(6) 0.023(3) Uani 1 1 d . . . . .
C39 C 0.2673(12) 0.1732(7) 0.7063(6) 0.029(3) Uani 1 1 d . . . . .
C40 C 0.2222(13) 0.1695(8) 0.6609(6) 0.032(3) Uani 1 1 d . . . . .
C41 C 0.2210(13) 0.0928(8) 0.6570(6) 0.035(3) Uani 1 1 d . . . . .
H41 H 0.190808 0.079456 0.628367 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2663(14) 0.0422(8) 0.6974(7) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.1727(13) 0.2347(8) 0.6206(6) 0.035(3) Uani 1 1 d . . . . .
H43A H 0.104916 0.219274 0.609010 0.052 Uiso 1 1 calc R U . . .
H43B H 0.231636 0.251104 0.588043 0.052 Uiso 1 1 calc R U . . .
H43C H 0.149148 0.276339 0.638382 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2790(17) -0.0433(8) 0.7053(7) 0.049(4) Uani 1 1 d . . . . .
H44A H 0.217355 -0.066862 0.734263 0.073 Uiso 1 1 calc R U . . .
H44B H 0.354955 -0.062138 0.716273 0.073 Uiso 1 1 calc R U . . .
H44C H 0.272907 -0.055577 0.670367 0.073 Uiso 1 1 calc R U . . .
S5 S 0.1220(3) 0.8433(2) 0.33603(17) 0.0347(8) Uani 1 1 d . . . . .
S6 S 0.0055(5) 0.9293(3) 0.0901(2) 0.0584(13) Uani 1 1 d . . . . .
F13 F 0.4672(12) 0.9227(11) 0.1679(7) 0.117(6) Uani 1 1 d . . . . .
F14 F 0.4282(12) 0.8068(9) 0.1823(8) 0.119(6) Uani 1 1 d . . . . .
F15A F 0.457(3) 0.967(2) 0.0754(12) 0.118(4) Uani 0.580(19) 1 d . U P A 1
F16A F 0.477(3) 0.858(2) 0.0669(13) 0.118(4) Uani 0.580(19) 1 d . U P A 1
F15B F 0.487(4) 0.927(3) 0.0638(17) 0.118(4) Uani 0.420(19) 1 d . U P A 2
F16B F 0.425(4) 0.810(2) 0.0927(17) 0.118(4) Uani 0.420(19) 1 d D U P A 2
F17 F 0.2810(19) 0.9682(10) 0.0425(6) 0.138(8) Uani 1 1 d . . . . .
F18 F 0.2428(15) 0.8547(10) 0.0629(7) 0.120(6) Uani 1 1 d . . . . .
N3 N 0.3118(9) 0.9756(6) 0.4607(5) 0.030(3) Uani 1 1 d . . . . .
C45 C 0.3379(12) 0.9980(8) 0.5089(6) 0.035(3) Uani 1 1 d . . . . .
H45A H 0.266469 0.999377 0.535425 0.052 Uiso 1 1 calc R U . . .
H45B H 0.369277 1.048111 0.496724 0.052 Uiso 1 1 calc R U . . .
H45C H 0.395194 0.961628 0.526666 0.052 Uiso 1 1 calc R U . . .
C46 C 0.2158(11) 0.9422(7) 0.4640(6) 0.028(3) Uani 1 1 d . . . . .
H46 H 0.162908 0.935290 0.497686 0.034 Uiso 1 1 calc R U . . .
C47 C 0.1878(11) 0.9171(7) 0.4224(6) 0.028(2) Uani 1 1 d . . . . .
H47 H 0.116352 0.893995 0.427086 0.034 Uiso 1 1 calc R U . . .
C48 C 0.2648(11) 0.9253(7) 0.3722(6) 0.027(2) Uani 1 1 d . . . . .
C49 C 0.3671(12) 0.9630(7) 0.3684(6) 0.031(3) Uani 1 1 d . . . . .
H49 H 0.421635 0.971400 0.335177 0.037 Uiso 1 1 calc R U . . .
C50 C 0.3867(12) 0.9867(8) 0.4118(6) 0.033(3) Uani 1 1 d . . . . .
H50 H 0.455296 1.012229 0.408434 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2362(11) 0.9012(7) 0.3263(6) 0.027(3) Uani 1 1 d . . . . .
C52 C 0.2870(13) 0.9175(8) 0.2717(6) 0.038(4) Uani 1 1 d . . . . .
H52 H 0.352938 0.946966 0.258271 0.045 Uiso 1 1 calc R U . . .
C53 C 0.2328(12) 0.8867(9) 0.2371(7) 0.039(4) Uani 1 1 d . . . . .
C54 C 0.1388(14) 0.8430(9) 0.2673(7) 0.042(4) Uani 1 1 d . . . . .
C55 C 0.0612(17) 0.8012(10) 0.2465(8) 0.053(5) Uani 1 1 d . . . . .
H55A H -0.014065 0.829237 0.243951 0.079 Uiso 1 1 calc R U . . .
H55B H 0.049958 0.751466 0.272022 0.079 Uiso 1 1 calc R U . . .
H55C H 0.096616 0.795150 0.209630 0.079 Uiso 1 1 calc R U . . .
C56 C 0.2678(16) 0.8974(10) 0.1782(8) 0.051(4) Uani 1 1 d . . . . .
C57 C 0.3939(19) 0.8790(12) 0.1572(11) 0.069(6) Uani 1 1 d . . . . .
C58 C 0.404(3) 0.8837(19) 0.0977(13) 0.118(4) Uani 1 1 d D U . . .
C59 C 0.2775(19) 0.9079(13) 0.0824(9) 0.064(5) Uani 1 1 d . . . . .
C60 C 0.2073(17) 0.9182(10) 0.1356(7) 0.048(4) Uani 1 1 d . . . . .
C61 C 0.0853(16) 0.9484(10) 0.1356(7) 0.045(4) Uani 1 1 d . . . . .
C62 C 0.0258(16) 0.9979(9) 0.1651(6) 0.042(4) Uani 1 1 d . . . . .
C63 C -0.0869(17) 1.0160(10) 0.1505(7) 0.050(4) Uani 1 1 d . . . . .
H63 H -0.142197 1.048384 0.166675 0.060 Uiso 1 1 calc R U . . .
C64 C -0.1088(17) 0.9835(10) 0.1119(9) 0.057(5) Uani 1 1 d . . . . .
C65 C 0.0674(16) 1.0291(9) 0.2055(7) 0.047(4) Uani 1 1 d . . . . .
H65A H 0.032320 1.003732 0.243005 0.070 Uiso 1 1 calc R U . . .
H65B H 0.045708 1.083110 0.198415 0.070 Uiso 1 1 calc R U . . .
H65C H 0.152206 1.021399 0.202037 0.070 Uiso 1 1 calc R U . . .
C66 C -0.218(2) 0.9949(16) 0.0883(12) 0.110(11) Uani 1 1 d . . . . .
H66A H -0.281011 1.012021 0.114165 0.165 Uiso 1 1 calc R U . . .
H66B H -0.237710 0.947265 0.082385 0.165 Uiso 1 1 calc R U . . .
H66C H -0.209054 1.032833 0.052853 0.165 Uiso 1 1 calc R U . . .
N4 N 0.4575(15) 0.1399(8) 0.5370(9) 0.066(5) Uani 1 1 d . . . . .
C67 C 0.4492(14) 0.1861(10) 0.5012(8) 0.044(4) Uani 1 1 d . . . . .
C68 C 0.4416(14) 0.2534(9) 0.4524(7) 0.042(4) Uani 1 1 d . . . . .
H68A H 0.364679 0.279453 0.456836 0.063 Uiso 1 1 calc R U . . .
H68B H 0.453585 0.236531 0.417984 0.063 Uiso 1 1 calc R U . . .
H68C H 0.501501 0.287979 0.450732 0.063 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 O11 1.684(9) . ?
Mo1 O17 1.832(8) . ?
Mo1 O10 1.871(9) . ?
Mo1 O28 1.987(8) . ?
Mo1 O5 2.027(9) . ?
Mo1 O4 2.447(8) . ?
Mo2 O12 1.684(9) . ?
Mo2 O5 1.821(9) . ?
Mo2 O23 1.852(8) . ?
Mo2 O18 1.978(9) . ?
Mo2 O6 2.028(9) . ?
Mo2 O4 2.429(7) . ?
Mo3 O13 1.690(8) . ?
Mo3 O6 1.814(9) . ?
Mo3 O19 1.851(8) . ?
Mo3 O24 1.994(8) . ?
Mo3 O7 2.009(9) . ?
Mo3 O3 2.434(8) . ?
Mo4 O14 1.675(9) . ?
Mo4 O25 1.812(8) . ?
Mo4 O7 1.866(8) . ?
Mo4 O8 1.991(8) . ?
Mo4 O20 2.034(8) . ?
Mo4 O3 2.443(8) . ?
Mo5 O15 1.670(9) . ?
Mo5 O8 1.829(8) . ?
Mo5 O21 1.865(8) . ?
Mo5 O9 1.992(8) . ?
Mo5 O26 1.998(7) . ?
Mo5 O1 2.428(8) . ?
Mo6 O16 1.677(8) . ?
Mo6 O27 1.829(8) . ?
Mo6 O9 1.838(9) . ?
Mo6 O10 1.971(9) . ?
Mo6 O22 2.002(8) . ?
Mo6 O1 2.434(7) . ?
Mo7 O36 1.683(9) . ?
Mo7 O30 1.831(8) . ?
Mo7 O18 1.861(9) . ?
Mo7 O29 1.997(9) . ?
Mo7 O17 2.023(8) . ?
Mo7 O4 2.427(7) . ?
Mo8 O37 1.692(8) . ?
Mo8 O20 1.823(9) . ?
Mo8 O31 1.839(8) . ?
Mo8 O30 1.994(8) . ?
Mo8 O19 1.998(8) . ?
Mo8 O3 2.444(7) . ?
Mo9 O35 1.683(8) . ?
Mo9 O29 1.830(9) . ?
Mo9 O22 1.857(8) . ?
Mo9 O31 1.992(8) . ?
Mo9 O21 2.002(8) . ?
Mo9 O1 2.419(7) . ?
Mo10 O38 1.677(8) . ?
Mo10 O24 1.840(8) . ?
Mo10 O33 1.859(9) . ?
Mo10 O23 1.969(9) . ?
Mo10 O32 2.004(8) . ?
Mo10 O2 2.428(7) . ?
Mo11 O39 1.666(9) . ?
Mo11 O26 1.832(8) . ?
Mo11 O34 1.850(8) . ?
Mo11 O33 1.998(8) . ?
Mo11 O25 2.015(8) . ?
Mo11 O2 2.425(8) . ?
Mo12 O40 1.677(8) . ?
Mo12 O28 1.837(9) . ?
Mo12 O32 1.851(8) . ?
Mo12 O27 1.999(8) . ?
Mo12 O34 2.003(8) . ?
Mo12 O2 2.443(7) . ?
P1 O3 1.525(8) . ?
P1 O4 1.536(8) . ?
P1 O2 1.539(7) . ?
P1 O1 1.540(8) . ?
S1 C7 1.713(16) . ?
S1 C10 1.735(18) . ?
S2 C20 1.73(2) . ?
S2 C17 1.74(2) . ?
F1 C13 1.35(3) . ?
F2 C13 1.39(3) . ?
F3 C14 1.34(3) . ?
F4 C14 1.42(3) . ?
F5 C15 1.39(2) . ?
F6 C15 1.35(2) . ?
N1 C6 1.34(2) . ?
N1 C2 1.36(2) . ?
N1 C1 1.465(19) . ?
C2 C3 1.42(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.41(2) . ?
C4 C7 1.46(2) . ?
C5 C6 1.35(2) . ?
C7 C8 1.36(2) . ?
C8 C9 1.43(2) . ?
C9 C10 1.35(2) . ?
C9 C12 1.51(2) . ?
C10 C11 1.46(2) . ?
C12 C16 1.35(2) . ?
C12 C13 1.47(3) . ?
C13 C14 1.56(3) . ?
C14 C15 1.50(3) . ?
C15 C16 1.47(3) . ?
C16 C17 1.47(3) . ?
C17 C18 1.39(3) . ?
C18 C21 1.40(3) . ?
C18 C19 1.47(3) . ?
C19 C20 1.39(3) . ?
C20 C22 1.50(3) . ?
S3 C32 1.703(13) . ?
S3 C29 1.741(11) . ?
S4 C42 1.711(15) . ?
S4 C39 1.763(14) . ?
F7 C35 1.297(18) . ?
F8 C35 1.340(15) . ?
F9 C36 1.20(2) . ?
F10 C36 1.57(3) . ?
F11 C37 1.337(18) . ?
F12 C37 1.328(18) . ?
N2 C24 1.342(14) . ?
N2 C28 1.361(16) . ?
N2 C23 1.481(16) . ?
C24 C25 1.376(17) . ?
C25 C26 1.386(17) . ?
C26 C27 1.422(15) . ?
C26 C29 1.446(17) . ?
C27 C28 1.353(17) . ?
C29 C30 1.362(17) . ?
C30 C31 1.446(16) . ?
C31 C32 1.387(17) . ?
C31 C34 1.467(18) . ?
C32 C33 1.520(16) . ?
C34 C38 1.352(17) . ?
C34 C35 1.538(19) . ?
C35 C36 1.52(2) . ?
C36 C37 1.50(2) . ?
C37 C38 1.52(2) . ?
C38 C39 1.430(18) . ?
C39 C40 1.36(2) . ?
C40 C41 1.444(19) . ?
C40 C43 1.50(2) . ?
C41 C42 1.33(2) . ?
C42 C44 1.531(19) . ?
S5 C54 1.714(17) . ?
S5 C51 1.735(14) . ?
S6 C64 1.69(2) . ?
S6 C61 1.717(16) . ?
F13 C57 1.34(2) . ?
F14 C57 1.37(3) . ?
F15A C58 1.64(5) . ?
F16A C58 1.20(3) . ?
F15B C58 1.35(5) . ?
F16B C58 1.38(3) . ?
F17 C59 1.29(3) . ?
F18 C59 1.33(2) . ?
N3 C46 1.312(17) . ?
N3 C50 1.366(19) . ?
N3 C45 1.468(19) . ?
C46 C47 1.35(2) . ?
C47 C48 1.41(2) . ?
C48 C49 1.419(18) . ?
C48 C51 1.44(2) . ?
C49 C50 1.34(2) . ?
C51 C52 1.37(2) . ?
C52 C53 1.41(2) . ?
C53 C54 1.42(2) . ?
C53 C56 1.44(2) . ?
C54 C55 1.48(2) . ?
C56 C60 1.34(2) . ?
C56 C57 1.52(3) . ?
C57 C58 1.47(4) . ?
C58 C59 1.59(4) . ?
C59 C60 1.50(3) . ?
C60 C61 1.48(3) . ?
C61 C62 1.38(2) . ?
C62 C63 1.41(2) . ?
C62 C65 1.46(2) . ?
C63 C64 1.34(3) . ?
C64 C66 1.48(3) . ?
N4 C67 1.08(2) . ?
C67 C68 1.51(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mo1 O17 102.7(4) . . ?
O11 Mo1 O10 102.7(4) . . ?
O17 Mo1 O10 97.8(4) . . ?
O11 Mo1 O28 101.4(4) . . ?
O17 Mo1 O28 154.5(4) . . ?
O10 Mo1 O28 85.0(3) . . ?
O11 Mo1 O5 100.3(4) . . ?
O17 Mo1 O5 86.2(4) . . ?
O10 Mo1 O5 155.1(4) . . ?
O28 Mo1 O5 81.3(4) . . ?
O11 Mo1 O4 170.9(4) . . ?
O17 Mo1 O4 73.8(3) . . ?
O10 Mo1 O4 86.2(3) . . ?
O28 Mo1 O4 81.1(3) . . ?
O5 Mo1 O4 71.3(3) . . ?
O12 Mo2 O5 103.0(4) . . ?
O12 Mo2 O23 102.6(4) . . ?
O5 Mo2 O23 97.1(4) . . ?
O12 Mo2 O18 100.0(4) . . ?
O5 Mo2 O18 87.9(4) . . ?
O23 Mo2 O18 155.1(4) . . ?
O12 Mo2 O6 100.7(4) . . ?
O5 Mo2 O6 155.1(4) . . ?
O23 Mo2 O6 85.0(4) . . ?
O18 Mo2 O6 80.6(4) . . ?
O12 Mo2 O4 171.3(4) . . ?
O5 Mo2 O4 74.9(3) . . ?
O23 Mo2 O4 86.1(3) . . ?
O18 Mo2 O4 71.6(3) . . ?
O6 Mo2 O4 80.5(3) . . ?
O13 Mo3 O6 103.6(4) . . ?
O13 Mo3 O19 102.5(4) . . ?
O6 Mo3 O19 97.5(4) . . ?
O13 Mo3 O24 101.3(4) . . ?
O6 Mo3 O24 85.0(4) . . ?
O19 Mo3 O24 154.6(3) . . ?
O13 Mo3 O7 98.3(4) . . ?
O6 Mo3 O7 156.4(3) . . ?
O19 Mo3 O7 86.0(4) . . ?
O24 Mo3 O7 82.2(3) . . ?
O13 Mo3 O3 170.1(4) . . ?
O6 Mo3 O3 86.2(3) . . ?
O19 Mo3 O3 74.2(3) . . ?
O24 Mo3 O3 80.8(3) . . ?
O7 Mo3 O3 72.3(3) . . ?
O14 Mo4 O25 103.0(4) . . ?
O14 Mo4 O7 103.6(4) . . ?
O25 Mo4 O7 97.1(3) . . ?
O14 Mo4 O8 100.8(4) . . ?
O25 Mo4 O8 86.1(3) . . ?
O7 Mo4 O8 154.0(3) . . ?
O14 Mo4 O20 99.8(4) . . ?
O25 Mo4 O20 155.5(3) . . ?
O7 Mo4 O20 86.0(3) . . ?
O8 Mo4 O20 81.0(3) . . ?
O14 Mo4 O3 171.1(3) . . ?
O25 Mo4 O3 85.9(3) . . ?
O7 Mo4 O3 74.3(3) . . ?
O8 Mo4 O3 80.2(3) . . ?
O20 Mo4 O3 71.5(3) . . ?
O15 Mo5 O8 102.9(4) . . ?
O15 Mo5 O21 103.3(4) . . ?
O8 Mo5 O21 96.5(3) . . ?
O15 Mo5 O9 100.9(4) . . ?
O8 Mo5 O9 154.4(3) . . ?
O21 Mo5 O9 87.3(3) . . ?
O15 Mo5 O26 101.1(4) . . ?
O8 Mo5 O26 84.9(3) . . ?
O21 Mo5 O26 154.5(3) . . ?
O9 Mo5 O26 81.1(3) . . ?
O15 Mo5 O1 172.1(4) . . ?
O8 Mo5 O1 84.9(3) . . ?
O21 Mo5 O1 74.3(3) . . ?
O9 Mo5 O1 71.6(3) . . ?
O26 Mo5 O1 80.5(3) . . ?
O16 Mo6 O27 103.4(4) . . ?
O16 Mo6 O9 102.1(4) . . ?
O27 Mo6 O9 95.9(4) . . ?
O16 Mo6 O10 101.9(4) . . ?
O27 Mo6 O10 86.0(3) . . ?
O9 Mo6 O10 154.7(3) . . ?
O16 Mo6 O22 99.6(4) . . ?
O27 Mo6 O22 155.4(3) . . ?
O9 Mo6 O22 87.5(3) . . ?
O10 Mo6 O22 80.9(3) . . ?
O16 Mo6 O1 170.3(3) . . ?
O27 Mo6 O1 86.0(3) . . ?
O9 Mo6 O1 73.8(3) . . ?
O10 Mo6 O1 81.2(3) . . ?
O22 Mo6 O1 71.6(3) . . ?
O36 Mo7 O30 103.8(4) . . ?
O36 Mo7 O18 103.3(4) . . ?
O30 Mo7 O18 97.4(4) . . ?
O36 Mo7 O29 101.1(4) . . ?
O30 Mo7 O29 85.5(4) . . ?
O18 Mo7 O29 154.0(4) . . ?
O36 Mo7 O17 98.8(4) . . ?
O30 Mo7 O17 155.4(4) . . ?
O18 Mo7 O17 86.4(4) . . ?
O29 Mo7 O17 80.9(3) . . ?
O36 Mo7 O4 169.7(4) . . ?
O30 Mo7 O4 86.4(3) . . ?
O18 Mo7 O4 73.4(3) . . ?
O29 Mo7 O4 81.0(3) . . ?
O17 Mo7 O4 71.4(3) . . ?
O37 Mo8 O20 102.2(4) . . ?
O37 Mo8 O31 104.7(4) . . ?
O20 Mo8 O31 96.0(4) . . ?
O37 Mo8 O30 101.3(4) . . ?
O20 Mo8 O30 155.3(4) . . ?
O31 Mo8 O30 85.2(4) . . ?
O37 Mo8 O19 99.5(4) . . ?
O20 Mo8 O19 87.2(4) . . ?
O31 Mo8 O19 154.3(3) . . ?
O30 Mo8 O19 81.6(4) . . ?
O37 Mo8 O3 170.6(4) . . ?
O20 Mo8 O3 74.7(3) . . ?
O31 Mo8 O3 84.5(3) . . ?
O30 Mo8 O3 80.8(3) . . ?
O19 Mo8 O3 71.7(3) . . ?
O35 Mo9 O29 103.3(4) . . ?
O35 Mo9 O22 101.8(4) . . ?
O29 Mo9 O22 97.4(4) . . ?
O35 Mo9 O31 101.7(4) . . ?
O29 Mo9 O31 86.2(4) . . ?
O22 Mo9 O31 154.7(3) . . ?
O35 Mo9 O21 98.3(4) . . ?
O29 Mo9 O21 157.0(3) . . ?
O22 Mo9 O21 85.7(3) . . ?
O31 Mo9 O21 81.7(3) . . ?
O35 Mo9 O1 169.9(4) . . ?
O29 Mo9 O1 86.5(3) . . ?
O22 Mo9 O1 74.2(3) . . ?
O31 Mo9 O1 81.1(3) . . ?
O21 Mo9 O1 72.3(3) . . ?
O38 Mo10 O24 104.6(4) . . ?
O38 Mo10 O33 102.3(4) . . ?
O24 Mo10 O33 95.9(4) . . ?
O38 Mo10 O23 100.6(4) . . ?
O24 Mo10 O23 85.8(4) . . ?
O33 Mo10 O23 155.8(3) . . ?
O38 Mo10 O32 98.6(4) . . ?
O24 Mo10 O32 155.3(3) . . ?
O33 Mo10 O32 87.2(3) . . ?
O23 Mo10 O32 81.7(3) . . ?
O38 Mo10 O2 170.0(3) . . ?
O24 Mo10 O2 85.2(3) . . ?
O33 Mo10 O2 74.4(3) . . ?
O23 Mo10 O2 81.8(3) . . ?
O32 Mo10 O2 72.0(3) . . ?
O39 Mo11 O26 102.4(4) . . ?
O39 Mo11 O34 102.8(4) . . ?
O26 Mo11 O34 96.2(3) . . ?
O39 Mo11 O33 100.6(4) . . ?
O26 Mo11 O33 155.1(3) . . ?
O34 Mo11 O33 87.9(3) . . ?
O39 Mo11 O25 101.5(4) . . ?
O26 Mo11 O25 84.2(3) . . ?
O34 Mo11 O25 155.0(3) . . ?
O33 Mo11 O25 81.9(3) . . ?
O39 Mo11 O2 172.0(3) . . ?
O26 Mo11 O2 85.3(3) . . ?
O34 Mo11 O2 73.9(3) . . ?
O33 Mo11 O2 72.3(3) . . ?
O25 Mo11 O2 81.3(3) . . ?
O40 Mo12 O28 104.1(4) . . ?
O40 Mo12 O32 103.0(4) . . ?
O28 Mo12 O32 97.1(4) . . ?
O40 Mo12 O27 100.9(4) . . ?
O28 Mo12 O27 85.7(3) . . ?
O32 Mo12 O27 154.5(3) . . ?
O40 Mo12 O34 99.5(4) . . ?
O28 Mo12 O34 154.4(3) . . ?
O32 Mo12 O34 86.9(3) . . ?
O27 Mo12 O34 80.3(3) . . ?
O40 Mo12 O2 170.2(4) . . ?
O28 Mo12 O2 85.6(3) . . ?
O32 Mo12 O2 74.0(3) . . ?
O27 Mo12 O2 80.9(3) . . ?
O34 Mo12 O2 71.1(3) . . ?
O3 P1 O4 108.9(5) . . ?
O3 P1 O2 110.0(4) . . ?
O4 P1 O2 109.5(4) . . ?
O3 P1 O1 109.4(4) . . ?
O4 P1 O1 109.9(4) . . ?
O2 P1 O1 109.1(4) . . ?
P1 O1 Mo9 125.2(4) . . ?
P1 O1 Mo5 126.0(4) . . ?
Mo9 O1 Mo5 89.5(2) . . ?
P1 O1 Mo6 126.1(4) . . ?
Mo9 O1 Mo6 89.6(2) . . ?
Mo5 O1 Mo6 88.9(3) . . ?
P1 O2 Mo11 125.9(4) . . ?
P1 O2 Mo10 125.7(4) . . ?
Mo11 O2 Mo10 89.2(2) . . ?
P1 O2 Mo12 125.8(4) . . ?
Mo11 O2 Mo12 89.4(2) . . ?
Mo10 O2 Mo12 89.1(2) . . ?
P1 O3 Mo3 125.7(4) . . ?
P1 O3 Mo4 125.5(5) . . ?
Mo3 O3 Mo4 89.2(3) . . ?
P1 O3 Mo8 126.7(4) . . ?
Mo3 O3 Mo8 88.9(2) . . ?
Mo4 O3 Mo8 88.8(2) . . ?
P1 O4 Mo7 125.9(4) . . ?
P1 O4 Mo2 126.4(4) . . ?
Mo7 O4 Mo2 89.4(3) . . ?
P1 O4 Mo1 125.1(4) . . ?
Mo7 O4 Mo1 89.4(3) . . ?
Mo2 O4 Mo1 88.9(3) . . ?
Mo2 O5 Mo1 124.9(5) . . ?
Mo3 O6 Mo2 151.7(5) . . ?
Mo4 O7 Mo3 124.2(4) . . ?
Mo5 O8 Mo4 152.0(4) . . ?
Mo6 O9 Mo5 125.5(4) . . ?
Mo1 O10 Mo6 151.2(5) . . ?
Mo1 O17 Mo7 125.4(4) . . ?
Mo7 O18 Mo2 125.5(5) . . ?
Mo3 O19 Mo8 125.1(4) . . ?
Mo8 O20 Mo4 124.9(4) . . ?
Mo5 O21 Mo9 123.9(4) . . ?
Mo9 O22 Mo6 124.7(4) . . ?
Mo2 O23 Mo10 151.4(5) . . ?
Mo10 O24 Mo3 152.0(5) . . ?
Mo4 O25 Mo11 151.7(4) . . ?
Mo11 O26 Mo5 153.2(4) . . ?
Mo6 O27 Mo12 151.3(5) . . ?
Mo12 O28 Mo1 152.2(5) . . ?
Mo9 O29 Mo7 150.8(5) . . ?
Mo7 O30 Mo8 152.0(5) . . ?
Mo8 O31 Mo9 151.6(5) . . ?
Mo12 O32 Mo10 124.8(4) . . ?
Mo10 O33 Mo11 124.1(4) . . ?
Mo11 O34 Mo12 125.4(4) . . ?
C7 S1 C10 93.5(8) . . ?
C20 S2 C17 92.2(10) . . ?
C6 N1 C2 121.1(14) . . ?
C6 N1 C1 119.9(14) . . ?
C2 N1 C1 119.0(14) . . ?
N1 C2 C3 119.2(15) . . ?
C4 C3 C2 120.7(14) . . ?
C3 C4 C5 115.9(15) . . ?
C3 C4 C7 121.8(14) . . ?
C5 C4 C7 122.3(15) . . ?
C6 C5 C4 122.6(15) . . ?
N1 C6 C5 120.4(14) . . ?
C8 C7 C4 127.2(15) . . ?
C8 C7 S1 110.6(12) . . ?
C4 C7 S1 122.3(12) . . ?
C7 C8 C9 112.2(14) . . ?
C10 C9 C8 114.8(15) . . ?
C10 C9 C12 120.3(15) . . ?
C8 C9 C12 124.0(15) . . ?
C9 C10 C11 129.2(17) . . ?
C9 C10 S1 108.6(13) . . ?
C11 C10 S1 122.3(14) . . ?
C16 C12 C13 113.3(19) . . ?
C16 C12 C9 128.5(18) . . ?
C13 C12 C9 117.9(17) . . ?
F1 C13 F2 103.2(18) . . ?
F1 C13 C12 113.8(17) . . ?
F2 C13 C12 114(2) . . ?
F1 C13 C14 110(2) . . ?
F2 C13 C14 112.7(19) . . ?
C12 C13 C14 103.4(18) . . ?
F3 C14 F4 109(2) . . ?
F3 C14 C15 118(3) . . ?
F4 C14 C15 108(2) . . ?
F3 C14 C13 111(2) . . ?
F4 C14 C13 108(2) . . ?
C15 C14 C13 102.5(18) . . ?
F6 C15 F5 105.0(15) . . ?
F6 C15 C16 115.8(18) . . ?
F5 C15 C16 111.0(17) . . ?
F6 C15 C14 110.1(18) . . ?
F5 C15 C14 107(2) . . ?
C16 C15 C14 107.6(17) . . ?
C12 C16 C17 134.1(19) . . ?
C12 C16 C15 107.9(18) . . ?
C17 C16 C15 118.1(16) . . ?
C18 C17 C16 126.7(19) . . ?
C18 C17 S2 112.7(15) . . ?
C16 C17 S2 120.6(14) . . ?
C17 C18 C21 126.7(18) . . ?
C17 C18 C19 110.3(19) . . ?
C21 C18 C19 123(2) . . ?
C20 C19 C18 113(2) . . ?
C19 C20 C22 125(2) . . ?
C19 C20 S2 111.8(18) . . ?
C22 C20 S2 123.1(19) . . ?
C32 S3 C29 92.7(6) . . ?
C42 S4 C39 91.2(7) . . ?
C24 N2 C28 119.6(11) . . ?
C24 N2 C23 120.2(11) . . ?
C28 N2 C23 120.2(10) . . ?
N2 C24 C25 120.3(11) . . ?
C24 C25 C26 122.3(11) . . ?
C25 C26 C27 115.3(11) . . ?
C25 C26 C29 124.2(10) . . ?
C27 C26 C29 120.4(11) . . ?
C28 C27 C26 120.8(11) . . ?
C27 C28 N2 121.5(10) . . ?
C30 C29 C26 129.7(10) . . ?
C30 C29 S3 110.1(9) . . ?
C26 C29 S3 120.1(9) . . ?
C29 C30 C31 114.1(10) . . ?
C32 C31 C30 110.6(11) . . ?
C32 C31 C34 124.1(11) . . ?
C30 C31 C34 125.3(10) . . ?
C31 C32 C33 127.9(12) . . ?
C31 C32 S3 112.3(9) . . ?
C33 C32 S3 119.8(10) . . ?
C38 C34 C31 127.5(12) . . ?
C38 C34 C35 114.1(12) . . ?
C31 C34 C35 118.1(11) . . ?
F7 C35 F8 109.6(12) . . ?
F7 C35 C36 111.9(17) . . ?
F8 C35 C36 110.2(14) . . ?
F7 C35 C34 112.4(12) . . ?
F8 C35 C34 111.5(12) . . ?
C36 C35 C34 101.1(12) . . ?
F9 C36 C37 123.1(18) . . ?
F9 C36 C35 120(2) . . ?
C37 C36 C35 109.5(13) . . ?
F9 C36 F10 95.2(17) . . ?
C37 C36 F10 97.9(19) . . ?
C35 C36 F10 104.7(17) . . ?
F12 C37 F11 102.6(14) . . ?
F12 C37 C36 115.1(17) . . ?
F11 C37 C36 108.7(17) . . ?
F12 C37 C38 113.4(13) . . ?
F11 C37 C38 111.9(13) . . ?
C36 C37 C38 105.2(12) . . ?
C34 C38 C39 129.6(13) . . ?
C34 C38 C37 108.6(11) . . ?
C39 C38 C37 121.8(12) . . ?
C40 C39 C38 130.1(13) . . ?
C40 C39 S4 111.1(10) . . ?
C38 C39 S4 118.7(10) . . ?
C39 C40 C41 111.5(13) . . ?
C39 C40 C43 126.1(13) . . ?
C41 C40 C43 122.4(13) . . ?
C42 C41 C40 113.8(13) . . ?
C41 C42 C44 127.2(14) . . ?
C41 C42 S4 112.5(11) . . ?
C44 C42 S4 120.4(12) . . ?
C54 S5 C51 93.4(8) . . ?
C64 S6 C61 91.0(9) . . ?
C46 N3 C50 117.8(13) . . ?
C46 N3 C45 120.3(13) . . ?
C50 N3 C45 121.9(12) . . ?
N3 C46 C47 123.9(14) . . ?
C46 C47 C48 119.7(13) . . ?
C47 C48 C49 116.1(13) . . ?
C47 C48 C51 121.3(12) . . ?
C49 C48 C51 122.5(13) . . ?
C50 C49 C48 119.8(14) . . ?
C49 C50 N3 122.6(13) . . ?
C52 C51 C48 129.6(13) . . ?
C52 C51 S5 110.0(11) . . ?
C48 C51 S5 120.4(10) . . ?
C51 C52 C53 114.3(15) . . ?
C52 C53 C54 112.0(15) . . ?
C52 C53 C56 124.9(16) . . ?
C54 C53 C56 123.2(15) . . ?
C53 C54 C55 128.5(16) . . ?
C53 C54 S5 110.2(13) . . ?
C55 C54 S5 121.3(14) . . ?
C60 C56 C53 131.8(17) . . ?
C60 C56 C57 109.8(17) . . ?
C53 C56 C57 118.2(17) . . ?
F13 C57 F14 105(2) . . ?
F13 C57 C58 112(2) . . ?
F14 C57 C58 107(2) . . ?
F13 C57 C56 113.0(17) . . ?
F14 C57 C56 111.2(19) . . ?
C58 C57 C56 108(2) . . ?
F15B C58 F16B 109(3) . . ?
F16A C58 C57 131(3) . . ?
F15B C58 C57 117(3) . . ?
F16B C58 C57 105(3) . . ?
F16A C58 C59 121(3) . . ?
F15B C58 C59 113(3) . . ?
F16B C58 C59 105(3) . . ?
C57 C58 C59 106(2) . . ?
F16A C58 F15A 92(3) . . ?
C57 C58 F15A 97(2) . . ?
C59 C58 F15A 97(2) . . ?
F17 C59 F18 106(2) . . ?
F17 C59 C60 113.8(19) . . ?
F18 C59 C60 114.7(18) . . ?
F17 C59 C58 110(2) . . ?
F18 C59 C58 108(2) . . ?
C60 C59 C58 103.9(18) . . ?
C56 C60 C61 128.7(16) . . ?
C56 C60 C59 112.4(18) . . ?
C61 C60 C59 118.9(16) . . ?
C62 C61 C60 128.0(15) . . ?
C62 C61 S6 112.4(13) . . ?
C60 C61 S6 119.4(13) . . ?
C61 C62 C63 109.7(15) . . ?
C61 C62 C65 127.8(16) . . ?
C63 C62 C65 122.5(16) . . ?
C64 C63 C62 114.1(17) . . ?
C63 C64 C66 125(2) . . ?
C63 C64 S6 112.8(15) . . ?
C66 C64 S6 122.4(19) . . ?
N4 C67 C68 176.7(19) . . ?

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
O3 P1 O1 Mo9 65.3(6) . . . . ?
O4 P1 O1 Mo9 -54.2(6) . . . . ?
O2 P1 O1 Mo9 -174.2(5) . . . . ?
O3 P1 O1 Mo5 -54.6(6) . . . . ?
O4 P1 O1 Mo5 -174.1(4) . . . . ?
O2 P1 O1 Mo5 65.9(6) . . . . ?
O3 P1 O1 Mo6 -174.6(5) . . . . ?
O4 P1 O1 Mo6 65.9(6) . . . . ?
O2 P1 O1 Mo6 -54.1(6) . . . . ?
O3 P1 O2 Mo11 64.9(6) . . . . ?
O4 P1 O2 Mo11 -175.4(4) . . . . ?
O1 P1 O2 Mo11 -55.2(6) . . . . ?
O3 P1 O2 Mo10 -55.0(6) . . . . ?
O4 P1 O2 Mo10 64.7(6) . . . . ?
O1 P1 O2 Mo10 -175.1(5) . . . . ?
O3 P1 O2 Mo12 -174.6(5) . . . . ?
O4 P1 O2 Mo12 -54.9(6) . . . . ?
O1 P1 O2 Mo12 65.3(6) . . . . ?
O4 P1 O3 Mo3 -54.9(6) . . . . ?
O2 P1 O3 Mo3 65.1(6) . . . . ?
O1 P1 O3 Mo3 -175.0(5) . . . . ?
O4 P1 O3 Mo4 -174.4(4) . . . . ?
O2 P1 O3 Mo4 -54.4(6) . . . . ?
O1 P1 O3 Mo4 65.5(6) . . . . ?
O4 P1 O3 Mo8 65.5(6) . . . . ?
O2 P1 O3 Mo8 -174.5(5) . . . . ?
O1 P1 O3 Mo8 -54.6(7) . . . . ?
O3 P1 O4 Mo7 -54.4(6) . . . . ?
O2 P1 O4 Mo7 -174.7(4) . . . . ?
O1 P1 O4 Mo7 65.5(6) . . . . ?
O3 P1 O4 Mo2 66.8(6) . . . . ?
O2 P1 O4 Mo2 -53.5(6) . . . . ?
O1 P1 O4 Mo2 -173.3(4) . . . . ?
O3 P1 O4 Mo1 -173.9(4) . . . . ?
O2 P1 O4 Mo1 65.8(6) . . . . ?
O1 P1 O4 Mo1 -54.1(6) . . . . ?
O12 Mo2 O5 Mo1 -169.2(6) . . . . ?
O23 Mo2 O5 Mo1 86.1(6) . . . . ?
O18 Mo2 O5 Mo1 -69.4(6) . . . . ?
O6 Mo2 O5 Mo1 -7.3(12) . . . . ?
O4 Mo2 O5 Mo1 2.1(5) . . . . ?
O13 Mo3 O6 Mo2 130.2(9) . . . . ?
O19 Mo3 O6 Mo2 -124.9(9) . . . . ?
O24 Mo3 O6 Mo2 29.7(9) . . . . ?
O7 Mo3 O6 Mo2 -27.6(15) . . . . ?
O3 Mo3 O6 Mo2 -51.4(9) . . . . ?
O14 Mo4 O7 Mo3 -170.1(5) . . . . ?
O25 Mo4 O7 Mo3 84.6(5) . . . . ?
O8 Mo4 O7 Mo3 -11.0(10) . . . . ?
O20 Mo4 O7 Mo3 -71.0(5) . . . . ?
O3 Mo4 O7 Mo3 0.9(4) . . . . ?
O15 Mo5 O8 Mo4 124.4(10) . . . . ?
O21 Mo5 O8 Mo4 -130.2(10) . . . . ?
O9 Mo5 O8 Mo4 -32.9(16) . . . . ?
O26 Mo5 O8 Mo4 24.2(10) . . . . ?
O1 Mo5 O8 Mo4 -56.7(10) . . . . ?
O16 Mo6 O9 Mo5 -167.4(5) . . . . ?
O27 Mo6 O9 Mo5 87.5(5) . . . . ?
O10 Mo6 O9 Mo5 -5.8(11) . . . . ?
O22 Mo6 O9 Mo5 -68.1(5) . . . . ?
O1 Mo6 O9 Mo5 3.4(4) . . . . ?
O11 Mo1 O10 Mo6 129.6(9) . . . . ?
O17 Mo1 O10 Mo6 -125.4(9) . . . . ?
O28 Mo1 O10 Mo6 29.1(9) . . . . ?
O5 Mo1 O10 Mo6 -27.5(15) . . . . ?
O4 Mo1 O10 Mo6 -52.3(9) . . . . ?
O11 Mo1 O17 Mo7 -170.1(6) . . . . ?
O10 Mo1 O17 Mo7 84.9(6) . . . . ?
O28 Mo1 O17 Mo7 -9.8(12) . . . . ?
O5 Mo1 O17 Mo7 -70.4(5) . . . . ?
O4 Mo1 O17 Mo7 1.2(5) . . . . ?
O36 Mo7 O18 Mo2 -166.6(6) . . . . ?
O30 Mo7 O18 Mo2 87.3(6) . . . . ?
O29 Mo7 O18 Mo2 -7.6(13) . . . . ?
O17 Mo7 O18 Mo2 -68.3(6) . . . . ?
O4 Mo7 O18 Mo2 3.3(5) . . . . ?
O13 Mo3 O19 Mo8 -168.3(6) . . . . ?
O6 Mo3 O19 Mo8 86.0(6) . . . . ?
O24 Mo3 O19 Mo8 -8.2(13) . . . . ?
O7 Mo3 O19 Mo8 -70.6(6) . . . . ?
O3 Mo3 O19 Mo8 2.1(5) . . . . ?
O37 Mo8 O20 Mo4 -168.6(5) . . . . ?
O31 Mo8 O20 Mo4 84.9(5) . . . . ?
O30 Mo8 O20 Mo4 -6.7(12) . . . . ?
O19 Mo8 O20 Mo4 -69.5(5) . . . . ?
O3 Mo8 O20 Mo4 2.3(4) . . . . ?
O15 Mo5 O21 Mo9 -171.3(5) . . . . ?
O8 Mo5 O21 Mo9 83.8(5) . . . . ?
O9 Mo5 O21 Mo9 -70.8(5) . . . . ?
O26 Mo5 O21 Mo9 -8.2(10) . . . . ?
O1 Mo5 O21 Mo9 0.9(4) . . . . ?
O35 Mo9 O22 Mo6 -168.9(5) . . . . ?
O29 Mo9 O22 Mo6 85.8(5) . . . . ?
O31 Mo9 O22 Mo6 -11.2(11) . . . . ?
O21 Mo9 O22 Mo6 -71.3(5) . . . . ?
O1 Mo9 O22 Mo6 1.5(4) . . . . ?
O12 Mo2 O23 Mo10 129.5(10) . . . . ?
O5 Mo2 O23 Mo10 -125.5(10) . . . . ?
O18 Mo2 O23 Mo10 -25.2(16) . . . . ?
O6 Mo2 O23 Mo10 29.6(10) . . . . ?
O4 Mo2 O23 Mo10 -51.2(10) . . . . ?
O38 Mo10 O24 Mo3 127.6(9) . . . . ?
O33 Mo10 O24 Mo3 -128.0(9) . . . . ?
O23 Mo10 O24 Mo3 27.8(9) . . . . ?
O32 Mo10 O24 Mo3 -31.8(15) . . . . ?
O2 Mo10 O24 Mo3 -54.3(9) . . . . ?
O14 Mo4 O25 Mo11 128.1(10) . . . . ?
O7 Mo4 O25 Mo11 -126.1(10) . . . . ?
O8 Mo4 O25 Mo11 27.9(10) . . . . ?
O20 Mo4 O25 Mo11 -30.2(15) . . . . ?
O3 Mo4 O25 Mo11 -52.5(9) . . . . ?
O39 Mo11 O26 Mo5 129.6(11) . . . . ?
O34 Mo11 O26 Mo5 -125.9(11) . . . . ?
O33 Mo11 O26 Mo5 -27.4(16) . . . . ?
O25 Mo11 O26 Mo5 29.0(11) . . . . ?
O2 Mo11 O26 Mo5 -52.7(11) . . . . ?
O16 Mo6 O27 Mo12 128.8(9) . . . . ?
O9 Mo6 O27 Mo12 -127.1(9) . . . . ?
O10 Mo6 O27 Mo12 27.6(9) . . . . ?
O22 Mo6 O27 Mo12 -30.1(15) . . . . ?
O1 Mo6 O27 Mo12 -53.9(9) . . . . ?
O40 Mo12 O28 Mo1 128.4(10) . . . . ?
O32 Mo12 O28 Mo1 -126.3(10) . . . . ?
O27 Mo12 O28 Mo1 28.2(10) . . . . ?
O34 Mo12 O28 Mo1 -28.6(16) . . . . ?
O2 Mo12 O28 Mo1 -53.0(10) . . . . ?
O35 Mo9 O29 Mo7 128.9(9) . . . . ?
O22 Mo9 O29 Mo7 -127.0(9) . . . . ?
O31 Mo9 O29 Mo7 27.8(9) . . . . ?
O21 Mo9 O29 Mo7 -30.5(15) . . . . ?
O1 Mo9 O29 Mo7 -53.5(9) . . . . ?
O36 Mo7 O30 Mo8 130.6(10) . . . . ?
O18 Mo7 O30 Mo8 -123.6(10) . . . . ?
O29 Mo7 O30 Mo8 30.3(10) . . . . ?
O17 Mo7 O30 Mo8 -26.0(16) . . . . ?
O4 Mo7 O30 Mo8 -50.9(10) . . . . ?
O37 Mo8 O31 Mo9 126.7(10) . . . . ?
O20 Mo8 O31 Mo9 -129.0(10) . . . . ?
O30 Mo8 O31 Mo9 26.2(10) . . . . ?
O19 Mo8 O31 Mo9 -33.0(16) . . . . ?
O3 Mo8 O31 Mo9 -55.0(10) . . . . ?
O40 Mo12 O32 Mo10 -169.0(5) . . . . ?
O28 Mo12 O32 Mo10 84.7(5) . . . . ?
O27 Mo12 O32 Mo10 -10.2(11) . . . . ?
O34 Mo12 O32 Mo10 -69.9(5) . . . . ?
O2 Mo12 O32 Mo10 1.4(4) . . . . ?
O38 Mo10 O33 Mo11 -167.6(5) . . . . ?
O24 Mo10 O33 Mo11 86.1(5) . . . . ?
O23 Mo10 O33 Mo11 -6.7(11) . . . . ?
O32 Mo10 O33 Mo11 -69.4(5) . . . . ?
O2 Mo10 O33 Mo11 2.7(4) . . . . ?
O39 Mo11 O34 Mo12 -169.2(5) . . . . ?
O26 Mo11 O34 Mo12 86.5(5) . . . . ?
O33 Mo11 O34 Mo12 -68.8(5) . . . . ?
O25 Mo11 O34 Mo12 -3.1(11) . . . . ?
O2 Mo11 O34 Mo12 3.3(4) . . . . ?
C6 N1 C2 C3 0(2) . . . . ?
C1 N1 C2 C3 180.0(13) . . . . ?
N1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C2 C3 C4 C7 -177.2(15) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C7 C4 C5 C6 179.2(16) . . . . ?
C2 N1 C6 C5 2(2) . . . . ?
C1 N1 C6 C5 -177.9(14) . . . . ?
C4 C5 C6 N1 -2(3) . . . . ?
C3 C4 C7 C8 172.9(17) . . . . ?
C5 C4 C7 C8 -7(3) . . . . ?
C3 C4 C7 S1 -6(2) . . . . ?
C5 C4 C7 S1 174.6(14) . . . . ?
C10 S1 C7 C8 2.8(14) . . . . ?
C10 S1 C7 C4 -178.4(14) . . . . ?
C4 C7 C8 C9 175.8(16) . . . . ?
S1 C7 C8 C9 -6(2) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C7 C8 C9 C12 175.8(16) . . . . ?
C8 C9 C10 C11 174.2(18) . . . . ?
C12 C9 C10 C11 4(3) . . . . ?
C8 C9 C10 S1 -4(2) . . . . ?
C12 C9 C10 S1 -173.9(13) . . . . ?
C7 S1 C10 C9 0.8(14) . . . . ?
C7 S1 C10 C11 -177.6(16) . . . . ?
C10 C9 C12 C16 -66(3) . . . . ?
C8 C9 C12 C16 125(2) . . . . ?
C10 C9 C12 C13 108(2) . . . . ?
C8 C9 C12 C13 -61(3) . . . . ?
C16 C12 C13 F1 109(2) . . . . ?
C9 C12 C13 F1 -66(3) . . . . ?
C16 C12 C13 F2 -133.0(19) . . . . ?
C9 C12 C13 F2 52(3) . . . . ?
C16 C12 C13 C14 -11(3) . . . . ?
C9 C12 C13 C14 174.5(19) . . . . ?
F1 C13 C14 F3 25(3) . . . . ?
F2 C13 C14 F3 -90(3) . . . . ?
C12 C13 C14 F3 147(2) . . . . ?
F1 C13 C14 F4 144.4(19) . . . . ?
F2 C13 C14 F4 30(3) . . . . ?
C12 C13 C14 F4 -93(2) . . . . ?
F1 C13 C14 C15 -102(2) . . . . ?
F2 C13 C14 C15 143(2) . . . . ?
C12 C13 C14 C15 20(3) . . . . ?
F3 C14 C15 F6 87(3) . . . . ?
F4 C14 C15 F6 -36(3) . . . . ?
C13 C14 C15 F6 -150(2) . . . . ?
F3 C14 C15 F5 -26(3) . . . . ?
F4 C14 C15 F5 -150.1(18) . . . . ?
C13 C14 C15 F5 96(2) . . . . ?
F3 C14 C15 C16 -146(2) . . . . ?
F4 C14 C15 C16 91(2) . . . . ?
C13 C14 C15 C16 -23(3) . . . . ?
C13 C12 C16 C17 178(2) . . . . ?
C9 C12 C16 C17 -8(4) . . . . ?
C13 C12 C16 C15 -4(2) . . . . ?
C9 C12 C16 C15 170.3(18) . . . . ?
F6 C15 C16 C12 141.1(18) . . . . ?
F5 C15 C16 C12 -99.3(19) . . . . ?
C14 C15 C16 C12 18(3) . . . . ?
F6 C15 C16 C17 -40(3) . . . . ?
F5 C15 C16 C17 79(2) . . . . ?
C14 C15 C16 C17 -164(2) . . . . ?
C12 C16 C17 C18 -36(3) . . . . ?
C15 C16 C17 C18 146(2) . . . . ?
C12 C16 C17 S2 146(2) . . . . ?
C15 C16 C17 S2 -32(2) . . . . ?
C20 S2 C17 C18 -0.8(16) . . . . ?
C20 S2 C17 C16 177.1(16) . . . . ?
C16 C17 C18 C21 0(3) . . . . ?
S2 C17 C18 C21 177.7(16) . . . . ?
C16 C17 C18 C19 -176.0(18) . . . . ?
S2 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C21 C18 C19 C20 -178.2(18) . . . . ?
C18 C19 C20 C22 177(2) . . . . ?
C18 C19 C20 S2 1(2) . . . . ?
C17 S2 C20 C19 -0.4(17) . . . . ?
C17 S2 C20 C22 -177(2) . . . . ?
C28 N2 C24 C25 -2.3(16) . . . . ?
C23 N2 C24 C25 179.8(10) . . . . ?
N2 C24 C25 C26 -0.1(17) . . . . ?
C24 C25 C26 C27 0.8(15) . . . . ?
C24 C25 C26 C29 177.8(11) . . . . ?
C25 C26 C27 C28 0.7(16) . . . . ?
C29 C26 C27 C28 -176.4(11) . . . . ?
C26 C27 C28 N2 -3.1(17) . . . . ?
C24 N2 C28 C27 3.9(17) . . . . ?
C23 N2 C28 C27 -178.2(11) . . . . ?
C25 C26 C29 C30 175.9(11) . . . . ?
C27 C26 C29 C30 -7.3(18) . . . . ?
C25 C26 C29 S3 -5.2(15) . . . . ?
C27 C26 C29 S3 171.6(8) . . . . ?
C32 S3 C29 C30 2.2(9) . . . . ?
C32 S3 C29 C26 -177.0(9) . . . . ?
C26 C29 C30 C31 176.5(11) . . . . ?
S3 C29 C30 C31 -2.5(13) . . . . ?
C29 C30 C31 C32 1.7(14) . . . . ?
C29 C30 C31 C34 -177.6(11) . . . . ?
C30 C31 C32 C33 -177.4(12) . . . . ?
C34 C31 C32 C33 2(2) . . . . ?
C30 C31 C32 S3 0.1(13) . . . . ?
C34 C31 C32 S3 179.3(10) . . . . ?
C29 S3 C32 C31 -1.3(9) . . . . ?
C29 S3 C32 C33 176.4(10) . . . . ?
C32 C31 C34 C38 -52(2) . . . . ?
C30 C31 C34 C38 127.0(14) . . . . ?
C32 C31 C34 C35 121.2(13) . . . . ?
C30 C31 C34 C35 -59.7(17) . . . . ?
C38 C34 C35 F7 113.6(15) . . . . ?
C31 C34 C35 F7 -60.6(16) . . . . ?
C38 C34 C35 F8 -122.9(13) . . . . ?
C31 C34 C35 F8 62.8(16) . . . . ?
C38 C34 C35 C36 -5.8(18) . . . . ?
C31 C34 C35 C36 180.0(15) . . . . ?
F7 C35 C36 F9 42(3) . . . . ?
F8 C35 C36 F9 -80(3) . . . . ?
C34 C35 C36 F9 162(2) . . . . ?
F7 C35 C36 C37 -109(2) . . . . ?
F8 C35 C36 C37 129.0(18) . . . . ?
C34 C35 C36 C37 11(2) . . . . ?
F7 C35 C36 F10 147.1(14) . . . . ?
F8 C35 C36 F10 24.9(19) . . . . ?
C34 C35 C36 F10 -93.1(13) . . . . ?
F9 C36 C37 F12 72(3) . . . . ?
C35 C36 C37 F12 -138.0(18) . . . . ?
F10 C36 C37 F12 -29.2(19) . . . . ?
F9 C36 C37 F11 -42(3) . . . . ?
C35 C36 C37 F11 108(2) . . . . ?
F10 C36 C37 F11 -143.7(14) . . . . ?
F9 C36 C37 C38 -162(3) . . . . ?
C35 C36 C37 C38 -12(2) . . . . ?
F10 C36 C37 C38 96.4(14) . . . . ?
C31 C34 C38 C39 -10(2) . . . . ?
C35 C34 C38 C39 176.1(13) . . . . ?
C31 C34 C38 C37 171.9(13) . . . . ?
C35 C34 C38 C37 -1.6(16) . . . . ?
F12 C37 C38 C34 135.3(14) . . . . ?
F11 C37 C38 C34 -109.3(14) . . . . ?
C36 C37 C38 C34 8.6(19) . . . . ?
F12 C37 C38 C39 -43(2) . . . . ?
F11 C37 C38 C39 72.7(17) . . . . ?
C36 C37 C38 C39 -169.4(17) . . . . ?
C34 C38 C39 C40 -42(2) . . . . ?
C37 C38 C39 C40 135.8(16) . . . . ?
C34 C38 C39 S4 141.7(13) . . . . ?
C37 C38 C39 S4 -40.8(17) . . . . ?
C42 S4 C39 C40 -0.5(12) . . . . ?
C42 S4 C39 C38 176.8(12) . . . . ?
C38 C39 C40 C41 -175.7(14) . . . . ?
S4 C39 C40 C41 1.2(16) . . . . ?
C38 C39 C40 C43 1(3) . . . . ?
S4 C39 C40 C43 177.8(12) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C43 C40 C41 C42 -178.3(14) . . . . ?
C40 C41 C42 C44 -179.6(15) . . . . ?
C40 C41 C42 S4 1.2(19) . . . . ?
C39 S4 C42 C41 -0.4(13) . . . . ?
C39 S4 C42 C44 -179.7(14) . . . . ?
C50 N3 C46 C47 1.2(18) . . . . ?
C45 N3 C46 C47 -177.2(12) . . . . ?
N3 C46 C47 C48 1.0(19) . . . . ?
C46 C47 C48 C49 -2.3(17) . . . . ?
C46 C47 C48 C51 -178.1(11) . . . . ?
C47 C48 C49 C50 1.6(18) . . . . ?
C51 C48 C49 C50 177.3(12) . . . . ?
C48 C49 C50 N3 1(2) . . . . ?
C46 N3 C50 C49 -2.0(19) . . . . ?
C45 N3 C50 C49 176.4(13) . . . . ?
C47 C48 C51 C52 165.5(13) . . . . ?
C49 C48 C51 C52 -10(2) . . . . ?
C47 C48 C51 S5 -14.1(16) . . . . ?
C49 C48 C51 S5 170.4(9) . . . . ?
C54 S5 C51 C52 -1.7(10) . . . . ?
C54 S5 C51 C48 178.0(10) . . . . ?
C48 C51 C52 C53 -177.2(12) . . . . ?
S5 C51 C52 C53 2.3(15) . . . . ?
C51 C52 C53 C54 -1.9(17) . . . . ?
C51 C52 C53 C56 178.3(13) . . . . ?
C52 C53 C54 C55 -179.4(15) . . . . ?
C56 C53 C54 C55 0(3) . . . . ?
C52 C53 C54 S5 0.6(15) . . . . ?
C56 C53 C54 S5 -179.6(12) . . . . ?
C51 S5 C54 C53 0.6(11) . . . . ?
C51 S5 C54 C55 -179.4(14) . . . . ?
C52 C53 C56 C60 -131(2) . . . . ?
C54 C53 C56 C60 50(3) . . . . ?
C52 C53 C56 C57 53(2) . . . . ?
C54 C53 C56 C57 -126.5(18) . . . . ?
C60 C56 C57 F13 119(2) . . . . ?
C53 C56 C57 F13 -64(3) . . . . ?
C60 C56 C57 F14 -122(2) . . . . ?
C53 C56 C57 F14 55(2) . . . . ?
C60 C56 C57 C58 -5(3) . . . . ?
C53 C56 C57 C58 172(2) . . . . ?
F13 C57 C58 F16A 75(5) . . . . ?
F14 C57 C58 F16A -40(5) . . . . ?
C56 C57 C58 F16A -160(4) . . . . ?
F13 C57 C58 F15B 3(4) . . . . ?
F14 C57 C58 F15B -112(3) . . . . ?
C56 C57 C58 F15B 128(3) . . . . ?
F13 C57 C58 F16B 125(3) . . . . ?
F14 C57 C58 F16B 10(3) . . . . ?
C56 C57 C58 F16B -110(3) . . . . ?
F13 C57 C58 C59 -124(2) . . . . ?
F14 C57 C58 C59 121(2) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
F13 C57 C58 F15A -24(3) . . . . ?
F14 C57 C58 F15A -139(2) . . . . ?
C56 C57 C58 F15A 101(2) . . . . ?
F16A C58 C59 F17 -72(4) . . . . ?
F15B C58 C59 F17 -4(4) . . . . ?
F16B C58 C59 F17 -124(3) . . . . ?
C57 C58 C59 F17 124(2) . . . . ?
F15A C58 C59 F17 25(2) . . . . ?
F16A C58 C59 F18 44(4) . . . . ?
F15B C58 C59 F18 111(3) . . . . ?
F16B C58 C59 F18 -9(3) . . . . ?
C57 C58 C59 F18 -120(2) . . . . ?
F15A C58 C59 F18 141(2) . . . . ?
F16A C58 C59 C60 166(4) . . . . ?
F15B C58 C59 C60 -126(3) . . . . ?
F16B C58 C59 C60 114(3) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
F15A C58 C59 C60 -97(2) . . . . ?
C53 C56 C60 C61 11(3) . . . . ?
C57 C56 C60 C61 -173.1(18) . . . . ?
C53 C56 C60 C59 -169.3(19) . . . . ?
C57 C56 C60 C59 7(2) . . . . ?
F17 C59 C60 C56 -125(2) . . . . ?
F18 C59 C60 C56 112(2) . . . . ?
C58 C59 C60 C56 -6(3) . . . . ?
F17 C59 C60 C61 55(3) . . . . ?
F18 C59 C60 C61 -68(3) . . . . ?
C58 C59 C60 C61 174.1(19) . . . . ?
C56 C60 C61 C62 38(3) . . . . ?
C59 C60 C61 C62 -142.2(19) . . . . ?
C56 C60 C61 S6 -148.5(17) . . . . ?
C59 C60 C61 S6 31(2) . . . . ?
C64 S6 C61 C62 -2.3(14) . . . . ?
C64 S6 C61 C60 -176.8(15) . . . . ?
C60 C61 C62 C63 176.4(17) . . . . ?
S6 C61 C62 C63 2.4(19) . . . . ?
C60 C61 C62 C65 -3(3) . . . . ?
S6 C61 C62 C65 -177.4(14) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C65 C62 C63 C64 178.5(16) . . . . ?
C62 C63 C64 C66 -178.2(19) . . . . ?
C62 C63 C64 S6 0(2) . . . . ?
C61 S6 C64 C63 1.5(16) . . . . ?
C61 S6 C64 C66 179.4(19) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................


####################################################################### 
# 
# 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_OSTC2
_database_code_depnum_ccdc_archive 'CCDC 2057193'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_OSTC2               
;
PROBLEM: Check Calcd Resid. Dens.  1.00A   From O28             2.95 eA-3
RESPONSE: This residual density is an artefact due to the presence of W in the structure
;
_vrf_PLAT976_OSTC2               
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From O29            -2.26 eA-3
RESPONSE: This residual density is an artefact due to the presence of W in the structure
;
_vrf_PLAT976_OSTC2_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From O21            -2.18 eA-3
RESPONSE: This residual density is an artefact due to the presence of W in the structure
;
_vrf_PLAT342_OSTC2               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02846 Ang.
RESPONSE: Crystals were small and diffracted weakly. Multiple attempts were made to grow better diffracting crystals. However, all yielded problems due to the weak diffraction.
;
# Added during the CSD deposition process: Tuesday 19 January 2021 10:40 AM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: 14 octobre 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H60 F18 N5 O40 P S6 W12'
_chemical_formula_sum            'C70 H60 F18 N5 O40 P S6 W12'
_chemical_formula_weight         4382.76
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_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_operation_xyz
'x, y, z'
'-x, -y, -z'


_diffrn_orient_matrix_UB_11      -0.0448720
_diffrn_orient_matrix_UB_21      -0.0319810
_diffrn_orient_matrix_UB_31      0.0667839
_diffrn_orient_matrix_UB_12      -0.0459034
_diffrn_orient_matrix_UB_22      0.0084296
_diffrn_orient_matrix_UB_32      -0.0312685
_diffrn_orient_matrix_UB_13      0.0160107
_diffrn_orient_matrix_UB_23      -0.0354256
_diffrn_orient_matrix_UB_33      -0.0143999

_cell_length_a                   11.7500(12)
_cell_length_b                   18.4870(19)
_cell_length_c                   25.300(2)
_cell_angle_alpha                74.730(4)
_cell_angle_beta                 80.001(4)
_cell_angle_gamma                84.034(4)
_cell_volume                     5211.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9149
_cell_measurement_theta_min      2.2479
_cell_measurement_theta_max      27.5289
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.793
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3992
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    13.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_T_max  0.261

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0512
_diffrn_reflns_av_uneti/neti     0.0608
_diffrn_reflns_number            62790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             23799
_reflns_number_gt                18740
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+455.8015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000256(13)
_refine_ls_number_reflns         23799
_refine_ls_number_parameters     1364
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.152
_refine_diff_density_min         -4.374
_refine_diff_density_rms         0.455

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.51435(5) 0.49316(3) 0.34291(3) 0.01262(12) Uani 1 1 d . . . . .
W2 W 0.77089(5) 0.38801(3) 0.33271(3) 0.01332(13) Uani 1 1 d . . . . .
W3 W 0.77239(5) 0.18417(3) 0.34289(3) 0.01239(12) Uani 1 1 d . . . . .
W4 W 0.51669(5) 0.10168(3) 0.35932(3) 0.01166(12) Uani 1 1 d . . . . .
W5 W 0.23922(5) 0.21421(3) 0.37127(3) 0.01226(12) Uani 1 1 d . . . . .
W6 W 0.23887(5) 0.40252(3) 0.36022(2) 0.01131(12) Uani 1 1 d . . . . .
W7 W 0.59131(5) 0.36391(3) 0.45706(2) 0.01185(12) Uani 1 1 d . . . . .
W8 W 0.59083(5) 0.16099(3) 0.46590(2) 0.01125(12) Uani 1 1 d . . . . .
W9 W 0.31338(5) 0.27602(3) 0.47589(2) 0.01048(12) Uani 1 1 d . . . . .
W10 W 0.69055(5) 0.32250(4) 0.21857(3) 0.01558(13) Uani 1 1 d . . . . .
W11 W 0.43243(5) 0.24232(3) 0.23628(3) 0.01463(13) Uani 1 1 d . . . . .
W12 W 0.43666(5) 0.43001(3) 0.22737(2) 0.01389(13) Uani 1 1 d . . . . .
P1 P 0.5089(3) 0.29809(18) 0.34947(13) 0.001 Uani 1 1 d . . . . .
O1 O 0.3828(8) 0.2976(6) 0.3769(4) 0.0100(19) Uani 1 1 d . U . . .
O2 O 0.5151(9) 0.3163(6) 0.2870(4) 0.013(2) Uani 1 1 d . U . . .
O3 O 0.5712(8) 0.2213(6) 0.3696(4) 0.0110(19) Uani 1 1 d . U . . .
O4 O 0.5686(8) 0.3593(5) 0.3639(4) 0.0083(18) Uani 1 1 d . U . . .
O5 O 0.6793(9) 0.4821(6) 0.3226(4) 0.014(2) Uani 1 1 d . . . . .
O6 O 0.7968(8) 0.2808(6) 0.3512(5) 0.015(2) Uani 1 1 d . . . . .
O7 O 0.6811(10) 0.1047(7) 0.3399(5) 0.021(2) Uani 1 1 d . . . . .
O8 O 0.3624(9) 0.1401(6) 0.3816(4) 0.015(2) Uani 1 1 d . . . . .
O9 O 0.1679(9) 0.3146(6) 0.3581(5) 0.016(2) Uani 1 1 d . . . . .
O10 O 0.3625(9) 0.4583(6) 0.3667(4) 0.015(2) Uani 1 1 d . . . . .
O11 O 0.4941(10) 0.5878(6) 0.3332(5) 0.021(2) Uani 1 1 d . . . . .
O12 O 0.9070(10) 0.4180(6) 0.3173(5) 0.019(2) Uani 1 1 d . . . . .
O13 O 0.9093(9) 0.1464(6) 0.3304(5) 0.018(2) Uani 1 1 d . . . . .
O14 O 0.4953(9) 0.0140(6) 0.3573(4) 0.016(2) Uani 1 1 d . . . . .
O15 O 0.1250(9) 0.1634(7) 0.3743(5) 0.019(2) Uani 1 1 d . . . . .
O16 O 0.1251(9) 0.4667(6) 0.3569(5) 0.018(2) Uani 1 1 d . . . . .
O17 O 0.5408(9) 0.4639(6) 0.4178(4) 0.015(2) Uani 1 1 d . . . . .
O18 O 0.7388(9) 0.3825(6) 0.4114(5) 0.016(2) Uani 1 1 d . . . . .
O19 O 0.7403(9) 0.1494(6) 0.4224(4) 0.015(2) Uani 1 1 d . . . . .
O20 O 0.5400(9) 0.0880(6) 0.4349(5) 0.018(2) Uani 1 1 d . U . . .
O21 O 0.2267(9) 0.2159(6) 0.4477(4) 0.013(2) Uani 1 1 d . U . . .
O22 O 0.2240(9) 0.3601(6) 0.4397(4) 0.014(2) Uani 1 1 d . U . . .
O23 O 0.7395(9) 0.3794(6) 0.2634(5) 0.016(2) Uani 1 1 d . . . . .
O24 O 0.7428(10) 0.2361(6) 0.2703(5) 0.018(2) Uani 1 1 d . . . . .
O25 O 0.4992(9) 0.1595(6) 0.2874(4) 0.015(2) Uani 1 1 d . . . . .
O26 O 0.3023(9) 0.2387(6) 0.2949(5) 0.018(2) Uani 1 1 d . . . . .
O27 O 0.3051(9) 0.4146(6) 0.2856(4) 0.016(2) Uani 1 1 d . . . . .
O28 O 0.4988(9) 0.4783(6) 0.2727(5) 0.016(2) Uani 1 1 d . . . . .
O29 O 0.4318(8) 0.3407(6) 0.4728(4) 0.0108(19) Uani 1 1 d . . . . .
O30 O 0.6285(8) 0.2594(6) 0.4661(5) 0.016(2) Uani 1 1 d . . . . .
O31 O 0.4338(9) 0.1978(5) 0.4798(4) 0.0108(19) Uani 1 1 d . . . . .
O32 O 0.5895(10) 0.4091(6) 0.1932(5) 0.021(2) Uani 1 1 d . . . . .
O33 O 0.5877(9) 0.2632(7) 0.2000(5) 0.018(2) Uani 1 1 d . . . . .
O34 O 0.3912(10) 0.3463(6) 0.2061(5) 0.020(2) Uani 1 1 d . . . . .
O35 O 0.2474(9) 0.2623(6) 0.5426(5) 0.018(2) Uani 1 1 d . . . . .
O36 O 0.6128(10) 0.3780(7) 0.5182(5) 0.022(2) Uani 1 1 d . . . . .
O37 O 0.6119(9) 0.1075(6) 0.5296(5) 0.018(2) Uani 1 1 d . . . . .
O38 O 0.8005(10) 0.3292(8) 0.1650(5) 0.028(3) Uani 1 1 d . . . . .
O39 O 0.3826(11) 0.2006(7) 0.1935(5) 0.024(3) Uani 1 1 d . . . . .
O40 O 0.3881(10) 0.5027(7) 0.1788(5) 0.025(3) Uani 1 1 d . . . . .
S1 S 0.3359(4) 0.4915(3) 0.01099(19) 0.0283(10) Uani 1 1 d . . . . .
S2 S 0.6286(5) 0.7916(3) -0.0519(2) 0.0389(12) Uani 1 1 d . . . . .
F1 F 0.1145(11) 0.7314(8) 0.0401(7) 0.059(4) Uani 1 1 d . . . . .
F2 F 0.1589(12) 0.7440(9) -0.0484(7) 0.060(4) Uani 1 1 d . . . . .
F3 F 0.2054(13) 0.8545(10) 0.0367(9) 0.075(6) Uani 1 1 d . . . . .
F4 F 0.1672(15) 0.8849(10) -0.0465(9) 0.089(6) Uani 1 1 d . . . . .
F5 F 0.4086(12) 0.8862(7) -0.0160(7) 0.058(4) Uani 1 1 d . . . . .
F6 F 0.3798(14) 0.8534(8) -0.0875(6) 0.058(4) Uani 1 1 d . . . . .
N1 N 0.1086(12) 0.3366(9) 0.2034(6) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.0520(16) 0.2767(11) 0.2481(8) 0.029(4) Uani 1 1 d . . . . .
H1A H 0.056360 0.285817 0.284153 0.044 Uiso 1 1 calc R U . . .
H1B H 0.091480 0.227919 0.246012 0.044 Uiso 1 1 calc R U . . .
H1C H -0.029303 0.276554 0.243935 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1011(15) 0.4069(12) 0.2073(8) 0.030(4) Uani 1 1 d . . . . .
H2 H 0.062808 0.417489 0.240993 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1455(17) 0.4654(11) 0.1655(8) 0.031(4) Uani 1 1 d . . . . .
H3 H 0.136130 0.515400 0.169601 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2070(14) 0.4485(10) 0.1151(7) 0.024(4) Uani 1 1 d . . . . .
C5 C 0.2135(15) 0.3733(11) 0.1131(7) 0.025(4) Uani 1 1 d . . . . .
H5 H 0.253624 0.360369 0.080558 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1643(15) 0.3167(11) 0.1561(7) 0.026(4) Uani 1 1 d . . . . .
H6 H 0.168811 0.266236 0.153150 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2558(14) 0.5091(10) 0.0700(7) 0.022(3) Uani 1 1 d . . . . .
C8 C 0.2490(16) 0.5835(11) 0.0684(8) 0.029(4) Uani 1 1 d . . . . .
H8 H 0.207633 0.604204 0.097258 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3102(17) 0.6268(11) 0.0191(7) 0.026(4) Uani 1 1 d . . . . .
C10 C 0.3621(14) 0.5832(9) -0.0167(7) 0.021(3) Uani 1 1 d . . . . .
C11 C 0.4330(17) 0.6122(12) -0.0724(7) 0.033(4) Uani 1 1 d . . . . .
H11A H 0.389885 0.654505 -0.094193 0.049 Uiso 1 1 calc R U . . .
H11B H 0.449466 0.572072 -0.091853 0.049 Uiso 1 1 calc R U . . .
H11C H 0.505977 0.628992 -0.067413 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3146(16) 0.7087(11) 0.0041(8) 0.031(4) Uani 1 1 d . . . . .
C13 C 0.1989(18) 0.7532(12) -0.0038(10) 0.036(5) Uani 1 1 d . . . . .
C14 C 0.229(2) 0.8351(15) -0.0110(15) 0.063(8) Uani 1 1 d . . . . .
C15 C 0.358(2) 0.8345(14) -0.0320(11) 0.048(6) Uani 1 1 d . . . . .
C16 C 0.403(2) 0.7540(12) -0.0087(9) 0.038(5) Uani 1 1 d . . . . .
C17 C 0.5248(17) 0.7368(12) -0.0043(8) 0.031(4) Uani 1 1 d . . . . .
C18 C 0.5755(17) 0.6840(12) 0.0364(9) 0.032(4) Uani 1 1 d . . . . .
C19 C 0.699(2) 0.6918(13) 0.0276(9) 0.039(5) Uani 1 1 d . . . . .
H19 H 0.748116 0.660836 0.051470 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7389(17) 0.7463(14) -0.0171(9) 0.039(5) Uani 1 1 d . . . . .
C21 C 0.5164(19) 0.6325(14) 0.0840(8) 0.042(5) Uani 1 1 d . . . . .
H21A H 0.460304 0.660736 0.105626 0.062 Uiso 1 1 calc R U . . .
H21B H 0.573000 0.604051 0.107125 0.062 Uiso 1 1 calc R U . . .
H21C H 0.475919 0.597688 0.071625 0.062 Uiso 1 1 calc R U . . .
C22 C 0.860(2) 0.7658(18) -0.0350(11) 0.057(7) Uani 1 1 d . . . . .
H22A H 0.894645 0.767053 -0.002723 0.086 Uiso 1 1 calc R U . . .
H22B H 0.863233 0.815205 -0.061441 0.086 Uiso 1 1 calc R U . . .
H22C H 0.903327 0.728003 -0.052838 0.086 Uiso 1 1 calc R U . . .
S3 S 0.0095(3) 0.6573(2) 0.45170(17) 0.0172(7) Uani 1 1 d . . . . .
S4 S 0.1848(4) 0.9200(2) 0.2571(2) 0.0259(9) Uani 1 1 d . . . . .
F7 F 0.2686(10) 0.5809(6) 0.2784(5) 0.034(3) Uani 1 1 d . . . . .
F8 F 0.1009(11) 0.6227(9) 0.2568(6) 0.053(4) Uani 1 1 d . . . . .
F9 F 0.3847(13) 0.6715(9) 0.2032(6) 0.059(4) Uani 1 1 d . . . . .
F10 F 0.2407(16) 0.6773(8) 0.1627(5) 0.063(5) Uani 1 1 d . . . . .
F11 F 0.3449(12) 0.8099(10) 0.1858(5) 0.056(4) Uani 1 1 d . . . . .
F12 F 0.1650(13) 0.8092(8) 0.1834(5) 0.053(4) Uani 1 1 d . . . . .
N2 N 0.2022(12) 0.4321(7) 0.5944(6) 0.017(3) Uani 1 1 d . . . . .
C23 C 0.2308(15) 0.3741(10) 0.6446(7) 0.023(4) Uani 1 1 d . . . . .
H23A H 0.172223 0.378116 0.676569 0.035 Uiso 1 1 calc R U . . .
H23B H 0.307055 0.382175 0.651941 0.035 Uiso 1 1 calc R U . . .
H23C H 0.231739 0.324010 0.638220 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1073(13) 0.4760(9) 0.5955(7) 0.016(3) Uani 1 1 d . . . . .
H24 H 0.055841 0.471137 0.629483 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0794(13) 0.5284(9) 0.5495(7) 0.018(3) Uani 1 1 d . . . . .
H25 H 0.009639 0.559187 0.551956 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1537(12) 0.5368(8) 0.4989(7) 0.013(3) Uani 1 1 d . . . . .
C27 C 0.2557(12) 0.4892(8) 0.4983(6) 0.013(3) Uani 1 1 d . . . . .
H27 H 0.308528 0.492527 0.464886 0.016 Uiso 1 1 calc R U . . .
C28 C 0.2785(13) 0.4385(9) 0.5456(7) 0.018(3) Uani 1 1 d . . . . .
H28 H 0.347752 0.407047 0.545036 0.022 Uiso 1 1 calc R U . . .
C29 C 0.1288(13) 0.5924(9) 0.4494(7) 0.016(3) Uani 1 1 d . . . . .
C30 C 0.1897(14) 0.6056(9) 0.3968(7) 0.019(3) Uani 1 1 d . U . . .
H30 H 0.256690 0.575996 0.386461 0.022 Uiso 1 1 calc R U . . .
C31 C 0.1422(13) 0.6683(9) 0.3591(6) 0.017(3) Uani 1 1 d . U . . .
C32 C 0.0445(13) 0.7028(9) 0.3830(6) 0.016(3) Uani 1 1 d . U . . .
C33 C -0.0265(15) 0.7711(10) 0.3583(8) 0.025(4) Uani 1 1 d . U . . .
H33A H 0.021607 0.814495 0.346234 0.038 Uiso 1 1 calc R U . . .
H33B H -0.091682 0.780374 0.386122 0.038 Uiso 1 1 calc R U . . .
H33C H -0.055861 0.763371 0.326396 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1903(15) 0.6945(9) 0.2999(7) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.2021(15) 0.6423(11) 0.2617(7) 0.027(4) Uani 1 1 d . . . . .
C36 C 0.266(2) 0.6900(12) 0.2081(8) 0.041(5) Uani 1 1 d . . . . .
C37 C 0.2537(16) 0.7718(9) 0.2106(7) 0.024(4) Uani 1 1 d . . . . .
C38 C 0.2205(12) 0.7664(9) 0.2716(6) 0.017(3) Uani 1 1 d . . . . .
C39 C 0.2309(15) 0.8307(10) 0.2930(7) 0.022(3) Uani 1 1 d . . . . .
C40 C 0.2735(15) 0.8343(9) 0.3402(7) 0.021(3) Uani 1 1 d . . . . .
C41 C 0.2726(18) 0.9084(12) 0.3446(8) 0.034(5) Uani 1 1 d . . . . .
H41 H 0.301247 0.920940 0.373683 0.041 Uiso 1 1 calc R U . . .
C42 C 0.2267(17) 0.9614(11) 0.3032(7) 0.028(4) Uani 1 1 d . . . . .
C43 C 0.323(2) 0.7690(12) 0.3807(9) 0.039(5) Uani 1 1 d . . . . .
H43A H 0.403562 0.757585 0.366226 0.058 Uiso 1 1 calc R U . . .
H43B H 0.277870 0.725132 0.386031 0.058 Uiso 1 1 calc R U . . .
H43C H 0.318660 0.781761 0.416209 0.058 Uiso 1 1 calc R U . . .
C44 C 0.213(2) 1.0436(11) 0.2965(11) 0.045(6) Uani 1 1 d . . . . .
H44A H 0.168611 1.054477 0.330327 0.067 Uiso 1 1 calc R U . . .
H44B H 0.172538 1.067009 0.265005 0.067 Uiso 1 1 calc R U . . .
H44C H 0.289861 1.063757 0.289808 0.067 Uiso 1 1 calc R U . . .
S5 S 0.3841(4) 0.1543(3) 0.6622(2) 0.0279(9) Uani 1 1 d . . . . .
S6 S 0.4979(5) 0.0680(3) 0.9092(2) 0.0390(12) Uani 1 1 d . . . . .
F13 F 0.0392(14) 0.0785(15) 0.8291(9) 0.103(8) Uani 1 1 d . . . . .
F14 F 0.0805(14) 0.1934(11) 0.8138(8) 0.085(6) Uani 1 1 d . . . . .
F15 F 0.035(2) 0.052(2) 0.9280(12) 0.164(14) Uani 1 1 d . . . . .
F16 F 0.053(3) 0.168(2) 0.9179(13) 0.191(19) Uani 1 1 d . . . . .
F17 F 0.2260(18) 0.0329(11) 0.9569(6) 0.088(6) Uani 1 1 d . . . . .
F18 F 0.2606(16) 0.1465(13) 0.9326(9) 0.095(7) Uani 1 1 d . . . . .
N3 N 0.1923(12) 0.0267(8) 0.5366(6) 0.020(3) Uani 1 1 d . . . . .
C45 C 0.1625(17) 0.0065(11) 0.4892(9) 0.031(4) Uani 1 1 d . . . . .
H45A H 0.099028 0.040723 0.474996 0.046 Uiso 1 1 calc R U . . .
H45B H 0.138190 -0.045160 0.500534 0.046 Uiso 1 1 calc R U . . .
H45C H 0.230143 0.010347 0.460083 0.046 Uiso 1 1 calc R U . . .
C46 C 0.1170(13) 0.0170(9) 0.5853(7) 0.020(3) Uani 1 1 d . . . . .
H46 H 0.046333 -0.005635 0.588439 0.024 Uiso 1 1 calc R U . . .
C47 C 0.1409(14) 0.0393(11) 0.6300(8) 0.027(4) Uani 1 1 d . . . . .
H47 H 0.087343 0.030964 0.663473 0.033 Uiso 1 1 calc R U . . .
C48 C 0.2430(16) 0.0738(10) 0.6265(8) 0.029(4) Uani 1 1 d . . . . .
C49 C 0.3177(14) 0.0810(10) 0.5761(8) 0.024(4) Uani 1 1 d . . . . .
H49 H 0.389975 0.102309 0.571650 0.028 Uiso 1 1 calc R U . . .
C50 C 0.2894(13) 0.0583(9) 0.5336(6) 0.017(3) Uani 1 1 d . . . . .
H50 H 0.342323 0.065605 0.499983 0.020 Uiso 1 1 calc R U . . .
C51 C 0.2699(15) 0.0999(10) 0.6710(8) 0.028(3) Uani 1 1 d . U . . .
C52 C 0.2193(16) 0.0821(11) 0.7262(8) 0.030(2) Uani 1 1 d . U . . .
H52 H 0.154113 0.052545 0.740091 0.036 Uiso 1 1 calc R U . . .
C53 C 0.2753(16) 0.1128(11) 0.7593(8) 0.030(2) Uani 1 1 d . U . . .
C54 C 0.3642(16) 0.1550(11) 0.7311(8) 0.030(3) Uani 1 1 d . U . . .
C55 C 0.4412(19) 0.1973(13) 0.7515(9) 0.036(5) Uani 1 1 d . . . . .
H55A H 0.393924 0.228665 0.773848 0.055 Uiso 1 1 calc R U . . .
H55B H 0.488168 0.229211 0.719873 0.055 Uiso 1 1 calc R U . . .
H55C H 0.492068 0.161741 0.774332 0.055 Uiso 1 1 calc R U . . .
C56 C 0.2351(15) 0.1041(12) 0.8204(8) 0.031(4) Uani 1 1 d . . . . .
C57 C 0.109(2) 0.1218(18) 0.8400(10) 0.054(7) Uani 1 1 d . . . . .
C58 C 0.104(2) 0.113(3) 0.9026(15) 0.089(10) Uani 1 1 d . . . . .
C59 C 0.223(2) 0.0924(18) 0.9156(10) 0.054(7) Uani 1 1 d . . . . .
C60 C 0.3000(17) 0.0798(10) 0.8621(7) 0.027(4) Uani 1 1 d . . . . .
C61 C 0.4176(16) 0.0507(11) 0.8621(8) 0.028(3) Uani 1 1 d . U . . .
C62 C 0.4799(18) 0.0021(12) 0.8344(8) 0.033(2) Uani 1 1 d . U . . .
C63 C 0.5895(18) -0.0183(12) 0.8476(9) 0.036(3) Uani 1 1 d . U . . .
H63 H 0.642343 -0.051141 0.830719 0.043 Uiso 1 1 calc R U . . .
C64 C 0.6155(19) 0.0127(13) 0.8868(9) 0.039(3) Uani 1 1 d . U . . .
C65 C 0.4369(19) -0.0297(13) 0.7927(9) 0.039(4) Uani 1 1 d . U . . .
H65A H 0.502448 -0.053332 0.772337 0.058 Uiso 1 1 calc R U . . .
H65B H 0.399669 0.010891 0.766661 0.058 Uiso 1 1 calc R U . . .
H65C H 0.380846 -0.067248 0.812111 0.058 Uiso 1 1 calc R U . . .
C66 C 0.722(2) 0.0029(15) 0.9128(10) 0.047(4) Uani 1 1 d . U . . .
H66A H 0.737893 -0.050470 0.929915 0.071 Uiso 1 1 calc R U . . .
H66B H 0.711177 0.031239 0.941255 0.071 Uiso 1 1 calc R U . . .
H66C H 0.787660 0.021560 0.884413 0.071 Uiso 1 1 calc R U . . .
N4 N 0.9606(18) 0.1382(11) 0.5356(10) 0.053(5) Uani 1 1 d . . . . .
C67 C 0.9483(15) 0.1885(11) 0.5014(8) 0.026(3) Uani 1 1 d . U . . .
C68 C 0.9366(15) 0.2495(11) 0.4530(8) 0.028(3) Uani 1 1 d . U . . .
H68A H 0.977335 0.234847 0.419861 0.043 Uiso 1 1 calc R U . . .
H68B H 0.970126 0.294007 0.456680 0.043 Uiso 1 1 calc R U . . .
H68C H 0.854425 0.261031 0.449780 0.043 Uiso 1 1 calc R U . . .
N5 N 1.062(4) 0.141(2) 0.1806(13) 0.107(12) Uani 1 1 d . . . . .
C69 C 0.968(3) 0.1355(17) 0.1796(14) 0.069(9) Uani 1 1 d . . . . .
C70 C 0.847(4) 0.125(2) 0.1808(15) 0.088(11) Uani 1 1 d . . . . .
H70A H 0.839146 0.099679 0.152387 0.132 Uiso 1 1 calc R U . . .
H70B H 0.803888 0.174436 0.173525 0.132 Uiso 1 1 calc R U . . .
H70C H 0.814994 0.094924 0.217405 0.132 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
W1 O11 1.699(11) . ?
W1 O17 1.898(10) . ?
W1 O10 1.903(11) . ?
W1 O28 1.909(11) . ?
W1 O5 1.920(10) . ?
W1 O4 2.432(10) . ?
W2 O12 1.694(11) . ?
W2 O23 1.901(11) . ?
W2 O6 1.916(11) . ?
W2 O5 1.929(11) . ?
W2 O18 1.938(11) . ?
W2 O4 2.439(9) . ?
W3 O13 1.697(11) . ?
W3 O24 1.907(11) . ?
W3 O6 1.910(11) . ?
W3 O19 1.927(11) . ?
W3 O7 1.931(12) . ?
W3 O3 2.423(10) . ?
W4 O14 1.681(11) . ?
W4 O25 1.885(11) . ?
W4 O7 1.911(11) . ?
W4 O8 1.922(10) . ?
W4 O20 1.926(11) . ?
W4 O3 2.455(10) . ?
W5 O15 1.696(10) . ?
W5 O8 1.890(10) . ?
W5 O26 1.898(11) . ?
W5 O21 1.921(10) . ?
W5 O9 1.925(10) . ?
W5 O1 2.445(10) . ?
W6 O16 1.690(11) . ?
W6 O27 1.878(11) . ?
W6 O9 1.919(11) . ?
W6 O10 1.920(10) . ?
W6 O22 1.941(10) . ?
W6 O1 2.437(10) . ?
W7 O36 1.698(11) . ?
W7 O30 1.898(11) . ?
W7 O18 1.917(10) . ?
W7 O29 1.917(10) . ?
W7 O17 1.941(11) . ?
W7 O4 2.443(9) . ?
W8 O37 1.699(11) . ?
W8 O31 1.905(10) . ?
W8 O30 1.918(11) . ?
W8 O20 1.918(11) . ?
W8 O19 1.927(10) . ?
W8 O3 2.437(10) . ?
W9 O35 1.697(11) . ?
W9 O22 1.898(10) . ?
W9 O29 1.905(10) . ?
W9 O31 1.911(10) . ?
W9 O21 1.920(10) . ?
W9 O1 2.434(10) . ?
W10 O38 1.690(12) . ?
W10 O24 1.901(11) . ?
W10 O33 1.905(11) . ?
W10 O23 1.926(10) . ?
W10 O32 1.927(11) . ?
W10 O2 2.442(10) . ?
W11 O39 1.692(11) . ?
W11 O34 1.916(11) . ?
W11 O25 1.921(10) . ?
W11 O33 1.923(11) . ?
W11 O26 1.929(11) . ?
W11 O2 2.468(10) . ?
W12 O40 1.689(12) . ?
W12 O28 1.901(11) . ?
W12 O32 1.901(11) . ?
W12 O34 1.918(12) . ?
W12 O27 1.928(11) . ?
W12 O2 2.439(10) . ?
P1 O2 1.518(10) . ?
P1 O1 1.524(10) . ?
P1 O3 1.531(10) . ?
P1 O4 1.541(10) . ?
S1 C10 1.693(17) . ?
S1 C7 1.709(17) . ?
S2 C20 1.71(2) . ?
S2 C17 1.75(2) . ?
F1 C13 1.36(3) . ?
F2 C13 1.35(2) . ?
F3 C14 1.32(4) . ?
F4 C14 1.35(3) . ?
F5 C15 1.35(3) . ?
F6 C15 1.34(3) . ?
N1 C2 1.32(3) . ?
N1 C6 1.38(2) . ?
N1 C1 1.48(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.37(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.45(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 C7 1.46(2) . ?
C5 C6 1.39(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C8 C9 1.41(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(2) . ?
C9 C12 1.47(3) . ?
C10 C11 1.50(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C16 1.34(3) . ?
C12 C13 1.53(3) . ?
C13 C14 1.55(3) . ?
C14 C15 1.52(4) . ?
C15 C16 1.52(3) . ?
C16 C17 1.45(3) . ?
C17 C18 1.39(3) . ?
C18 C19 1.44(3) . ?
C18 C21 1.44(3) . ?
C19 C20 1.35(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.47(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S3 C32 1.718(16) . ?
S3 C29 1.751(16) . ?
S4 C42 1.713(18) . ?
S4 C39 1.744(18) . ?
F7 C35 1.32(2) . ?
F8 C35 1.31(2) . ?
F9 C36 1.40(3) . ?
F10 C36 1.32(2) . ?
F11 C37 1.32(2) . ?
F12 C37 1.37(2) . ?
N2 C24 1.309(19) . ?
N2 C28 1.38(2) . ?
N2 C23 1.49(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.41(2) . ?
C26 C29 1.45(2) . ?
C27 C28 1.36(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.37(2) . ?
C30 C31 1.43(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.38(2) . ?
C31 C34 1.47(2) . ?
C32 C33 1.49(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C38 1.38(2) . ?
C34 C35 1.52(2) . ?
C35 C36 1.53(3) . ?
C36 C37 1.52(3) . ?
C37 C38 1.51(2) . ?
C38 C39 1.45(2) . ?
C39 C40 1.39(2) . ?
C40 C41 1.40(3) . ?
C40 C43 1.50(3) . ?
C41 C42 1.38(3) . ?
C41 H41 0.9500 . ?
C42 C44 1.48(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S5 C51 1.709(19) . ?
S5 C54 1.72(2) . ?
S6 C64 1.74(2) . ?
S6 C61 1.753(17) . ?
F13 C57 1.31(3) . ?
F14 C57 1.35(3) . ?
F15 C58 1.39(5) . ?
F16 C58 1.24(4) . ?
F17 C59 1.30(3) . ?
F18 C59 1.33(3) . ?
N3 C50 1.32(2) . ?
N3 C46 1.37(2) . ?
N3 C45 1.45(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.38(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.40(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.40(3) . ?
C48 C51 1.43(3) . ?
C49 C50 1.35(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.39(3) . ?
C52 C53 1.40(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.35(3) . ?
C53 C56 1.51(3) . ?
C54 C55 1.49(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C60 1.36(3) . ?
C56 C57 1.51(3) . ?
C57 C58 1.54(4) . ?
C58 C59 1.49(4) . ?
C59 C60 1.55(3) . ?
C60 C61 1.43(3) . ?
C61 C62 1.36(3) . ?
C62 C63 1.38(3) . ?
C62 C65 1.51(3) . ?
C63 C64 1.36(3) . ?
C63 H63 0.9500 . ?
C64 C66 1.49(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N4 C67 1.11(3) . ?
C67 C68 1.44(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N5 C69 1.13(4) . ?
C69 C70 1.45(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
O11 W1 O17 100.7(5) . . ?
O11 W1 O10 104.1(5) . . ?
O17 W1 O10 89.1(4) . . ?
O11 W1 O28 103.3(5) . . ?
O17 W1 O28 156.0(5) . . ?
O10 W1 O28 85.5(4) . . ?
O11 W1 O5 101.0(5) . . ?
O17 W1 O5 86.8(4) . . ?
O10 W1 O5 154.9(4) . . ?
O28 W1 O5 88.2(4) . . ?
O11 W1 O4 171.0(5) . . ?
O17 W1 O4 72.9(4) . . ?
O10 W1 O4 82.4(4) . . ?
O28 W1 O4 83.1(4) . . ?
O5 W1 O4 72.8(4) . . ?
O12 W2 O23 103.3(5) . . ?
O12 W2 O6 102.9(5) . . ?
O23 W2 O6 86.5(5) . . ?
O12 W2 O5 101.4(5) . . ?
O23 W2 O5 88.9(4) . . ?
O6 W2 O5 155.7(4) . . ?
O12 W2 O18 100.5(5) . . ?
O23 W2 O18 156.2(4) . . ?
O6 W2 O18 88.2(5) . . ?
O5 W2 O18 86.5(4) . . ?
O12 W2 O4 170.9(5) . . ?
O23 W2 O4 83.5(4) . . ?
O6 W2 O4 83.3(4) . . ?
O5 W2 O4 72.5(4) . . ?
O18 W2 O4 72.8(4) . . ?
O13 W3 O24 102.5(5) . . ?
O13 W3 O6 102.9(5) . . ?
O24 W3 O6 85.6(5) . . ?
O13 W3 O19 100.8(5) . . ?
O24 W3 O19 156.8(5) . . ?
O6 W3 O19 88.8(5) . . ?
O13 W3 O7 101.8(5) . . ?
O24 W3 O7 88.7(5) . . ?
O6 W3 O7 155.4(4) . . ?
O19 W3 O7 87.0(5) . . ?
O13 W3 O3 172.0(4) . . ?
O24 W3 O3 83.4(4) . . ?
O6 W3 O3 82.8(4) . . ?
O19 W3 O3 73.5(4) . . ?
O7 W3 O3 72.7(4) . . ?
O14 W4 O25 103.5(5) . . ?
O14 W4 O7 101.9(5) . . ?
O25 W4 O7 89.8(5) . . ?
O14 W4 O8 102.4(5) . . ?
O25 W4 O8 85.8(5) . . ?
O7 W4 O8 155.6(5) . . ?
O14 W4 O20 102.4(5) . . ?
O25 W4 O20 154.0(5) . . ?
O7 W4 O20 86.8(5) . . ?
O8 W4 O20 86.7(4) . . ?
O14 W4 O3 171.7(4) . . ?
O25 W4 O3 82.7(4) . . ?
O7 W4 O3 72.2(4) . . ?
O8 W4 O3 83.4(4) . . ?
O20 W4 O3 71.7(4) . . ?
O15 W5 O8 103.0(5) . . ?
O15 W5 O26 103.6(5) . . ?
O8 W5 O26 87.0(5) . . ?
O15 W5 O21 100.7(5) . . ?
O8 W5 O21 89.1(4) . . ?
O26 W5 O21 155.7(4) . . ?
O15 W5 O9 101.2(5) . . ?
O8 W5 O9 155.8(5) . . ?
O26 W5 O9 86.5(5) . . ?
O21 W5 O9 87.3(5) . . ?
O15 W5 O1 170.8(4) . . ?
O8 W5 O1 83.5(4) . . ?
O26 W5 O1 83.1(4) . . ?
O21 W5 O1 72.6(4) . . ?
O9 W5 O1 72.6(4) . . ?
O16 W6 O27 103.1(5) . . ?
O16 W6 O9 101.4(5) . . ?
O27 W6 O9 89.8(5) . . ?
O16 W6 O10 102.9(5) . . ?
O27 W6 O10 86.7(5) . . ?
O9 W6 O10 155.6(4) . . ?
O16 W6 O22 100.5(5) . . ?
O27 W6 O22 156.4(4) . . ?
O9 W6 O22 85.8(5) . . ?
O10 W6 O22 87.7(4) . . ?
O16 W6 O1 170.9(4) . . ?
O27 W6 O1 84.2(4) . . ?
O9 W6 O1 72.9(4) . . ?
O10 W6 O1 82.7(4) . . ?
O22 W6 O1 72.3(4) . . ?
O36 W7 O30 102.9(5) . . ?
O36 W7 O18 102.9(5) . . ?
O30 W7 O18 88.6(5) . . ?
O36 W7 O29 101.8(5) . . ?
O30 W7 O29 87.1(4) . . ?
O18 W7 O29 155.2(4) . . ?
O36 W7 O17 102.1(5) . . ?
O30 W7 O17 154.9(4) . . ?
O18 W7 O17 86.4(5) . . ?
O29 W7 O17 87.2(4) . . ?
O36 W7 O4 172.9(5) . . ?
O30 W7 O4 83.0(4) . . ?
O18 W7 O4 73.1(4) . . ?
O29 W7 O4 82.2(4) . . ?
O17 W7 O4 72.0(4) . . ?
O37 W8 O31 101.8(5) . . ?
O37 W8 O30 103.9(5) . . ?
O31 W8 O30 85.3(4) . . ?
O37 W8 O20 101.0(5) . . ?
O31 W8 O20 88.8(4) . . ?
O30 W8 O20 155.1(5) . . ?
O37 W8 O19 101.8(5) . . ?
O31 W8 O19 156.4(4) . . ?
O30 W8 O19 88.6(4) . . ?
O20 W8 O19 87.2(4) . . ?
O37 W8 O3 171.5(5) . . ?
O31 W8 O3 83.4(4) . . ?
O30 W8 O3 83.0(4) . . ?
O20 W8 O3 72.2(4) . . ?
O19 W8 O3 73.2(4) . . ?
O35 W9 O22 101.7(5) . . ?
O35 W9 O29 102.4(5) . . ?
O22 W9 O29 89.4(4) . . ?
O35 W9 O31 103.1(5) . . ?
O22 W9 O31 155.2(4) . . ?
O29 W9 O31 85.9(4) . . ?
O35 W9 O21 101.8(5) . . ?
O22 W9 O21 86.5(4) . . ?
O29 W9 O21 155.8(4) . . ?
O31 W9 O21 87.9(4) . . ?
O35 W9 O1 172.5(4) . . ?
O22 W9 O1 73.0(4) . . ?
O29 W9 O1 83.1(4) . . ?
O31 W9 O1 82.2(4) . . ?
O21 W9 O1 72.8(4) . . ?
O38 W10 O24 101.2(6) . . ?
O38 W10 O33 102.0(6) . . ?
O24 W10 O33 89.7(5) . . ?
O38 W10 O23 103.1(6) . . ?
O24 W10 O23 85.8(5) . . ?
O33 W10 O23 155.0(4) . . ?
O38 W10 O32 102.8(6) . . ?
O24 W10 O32 155.8(5) . . ?
O33 W10 O32 87.9(5) . . ?
O23 W10 O32 86.2(5) . . ?
O38 W10 O2 172.6(5) . . ?
O24 W10 O2 84.2(4) . . ?
O33 W10 O2 72.9(4) . . ?
O23 W10 O2 82.2(4) . . ?
O32 W10 O2 72.1(4) . . ?
O39 W11 O34 102.0(5) . . ?
O39 W11 O25 103.4(5) . . ?
O34 W11 O25 154.5(5) . . ?
O39 W11 O33 102.7(5) . . ?
O34 W11 O33 87.0(5) . . ?
O25 W11 O33 87.2(5) . . ?
O39 W11 O26 102.0(5) . . ?
O34 W11 O26 89.7(5) . . ?
O25 W11 O26 85.4(5) . . ?
O33 W11 O26 155.3(4) . . ?
O39 W11 O2 172.1(5) . . ?
O34 W11 O2 72.2(4) . . ?
O25 W11 O2 82.4(4) . . ?
O33 W11 O2 72.0(4) . . ?
O26 W11 O2 83.7(4) . . ?
O40 W12 O28 103.1(5) . . ?
O40 W12 O32 102.3(5) . . ?
O28 W12 O32 89.4(5) . . ?
O40 W12 O34 101.0(5) . . ?
O28 W12 O34 155.8(5) . . ?
O32 W12 O34 87.6(5) . . ?
O40 W12 O27 102.6(5) . . ?
O28 W12 O27 85.6(4) . . ?
O32 W12 O27 155.0(5) . . ?
O34 W12 O27 87.1(5) . . ?
O40 W12 O2 172.0(5) . . ?
O28 W12 O2 83.2(4) . . ?
O32 W12 O2 72.5(4) . . ?
O34 W12 O2 72.9(4) . . ?
O27 W12 O2 82.6(4) . . ?
O2 P1 O1 109.7(6) . . ?
O2 P1 O3 109.5(6) . . ?
O1 P1 O3 110.1(6) . . ?
O2 P1 O4 108.4(6) . . ?
O1 P1 O4 109.3(5) . . ?
O3 P1 O4 109.8(5) . . ?
P1 O1 W9 126.2(5) . . ?
P1 O1 W6 125.5(6) . . ?
W9 O1 W6 89.0(3) . . ?
P1 O1 W5 126.3(6) . . ?
W9 O1 W5 88.9(3) . . ?
W6 O1 W5 88.9(3) . . ?
P1 O2 W12 127.1(6) . . ?
P1 O2 W10 126.6(6) . . ?
W12 O2 W10 88.8(3) . . ?
P1 O2 W11 125.2(6) . . ?
W12 O2 W11 88.4(3) . . ?
W10 O2 W11 88.3(3) . . ?
P1 O3 W3 127.2(6) . . ?
P1 O3 W8 125.1(6) . . ?
W3 O3 W8 89.0(3) . . ?
P1 O3 W4 125.3(5) . . ?
W3 O3 W4 89.1(3) . . ?
W8 O3 W4 89.2(3) . . ?
P1 O4 W1 126.7(5) . . ?
P1 O4 W2 125.3(5) . . ?
W1 O4 W2 89.3(3) . . ?
P1 O4 W7 125.7(5) . . ?
W1 O4 W7 89.1(3) . . ?
W2 O4 W7 89.0(3) . . ?
W1 O5 W2 125.5(6) . . ?
W3 O6 W2 151.4(6) . . ?
W4 O7 W3 125.9(6) . . ?
W5 O8 W4 151.1(6) . . ?
W6 O9 W5 125.5(6) . . ?
W1 O10 W6 151.4(6) . . ?
W1 O17 W7 125.9(5) . . ?
W7 O18 W2 125.1(6) . . ?
W3 O19 W8 124.2(6) . . ?
W8 O20 W4 126.7(6) . . ?
W9 O21 W5 125.6(5) . . ?
W9 O22 W6 125.6(6) . . ?
W2 O23 W10 150.9(6) . . ?
W10 O24 W3 152.1(7) . . ?
W4 O25 W11 153.0(6) . . ?
W5 O26 W11 150.6(6) . . ?
W6 O27 W12 151.2(6) . . ?
W12 O28 W1 152.4(6) . . ?
W9 O29 W7 150.9(6) . . ?
W7 O30 W8 151.6(6) . . ?
W8 O31 W9 153.0(6) . . ?
W12 O32 W10 126.3(6) . . ?
W10 O33 W11 126.7(6) . . ?
W11 O34 W12 126.4(6) . . ?
C10 S1 C7 92.8(9) . . ?
C20 S2 C17 92.2(10) . . ?
C2 N1 C6 121.4(16) . . ?
C2 N1 C1 121.4(16) . . ?
C6 N1 C1 117.0(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.7(18) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 117.9(18) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 116.3(16) . . ?
C5 C4 C7 124.3(17) . . ?
C3 C4 C7 119.4(17) . . ?
C6 C5 C4 123.4(17) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N1 C6 C5 117.3(17) . . ?
N1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C8 C7 C4 127.3(17) . . ?
C8 C7 S1 111.3(14) . . ?
C4 C7 S1 121.3(14) . . ?
C7 C8 C9 112.7(17) . . ?
C7 C8 H8 123.6 . . ?
C9 C8 H8 123.6 . . ?
C10 C9 C8 112.3(17) . . ?
C10 C9 C12 122.0(17) . . ?
C8 C9 C12 125.6(17) . . ?
C9 C10 C11 125.3(16) . . ?
C9 C10 S1 110.8(13) . . ?
C11 C10 S1 123.8(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C9 132.5(19) . . ?
C16 C12 C13 111.7(19) . . ?
C9 C12 C13 115.6(17) . . ?
F2 C13 F1 106.1(17) . . ?
F2 C13 C12 111.5(17) . . ?
F1 C13 C12 112.7(19) . . ?
F2 C13 C14 112(2) . . ?
F1 C13 C14 111.4(19) . . ?
C12 C13 C14 103.0(17) . . ?
F3 C14 F4 107(2) . . ?
F3 C14 C15 111(2) . . ?
F4 C14 C15 112(3) . . ?
F3 C14 C13 111(3) . . ?
F4 C14 C13 112(2) . . ?
C15 C14 C13 104(2) . . ?
F6 C15 F5 105(2) . . ?
F6 C15 C16 111(2) . . ?
F5 C15 C16 114(2) . . ?
F6 C15 C14 111(2) . . ?
F5 C15 C14 111(2) . . ?
C16 C15 C14 104(2) . . ?
C12 C16 C17 130(2) . . ?
C12 C16 C15 109(2) . . ?
C17 C16 C15 120.0(19) . . ?
C18 C17 C16 128.8(19) . . ?
C18 C17 S2 111.4(14) . . ?
C16 C17 S2 119.6(15) . . ?
C17 C18 C19 109.9(18) . . ?
C17 C18 C21 126.8(19) . . ?
C19 C18 C21 123(2) . . ?
C20 C19 C18 115(2) . . ?
C20 C19 H19 122.3 . . ?
C18 C19 H19 122.3 . . ?
C19 C20 C22 126(2) . . ?
C19 C20 S2 111.0(16) . . ?
C22 C20 S2 123(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 S3 C29 92.9(8) . . ?
C42 S4 C39 92.2(9) . . ?
C24 N2 C28 119.7(14) . . ?
C24 N2 C23 122.0(14) . . ?
C28 N2 C23 118.2(13) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 122.5(15) . . ?
N2 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 120.0(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 116.9(14) . . ?
C25 C26 C29 121.9(13) . . ?
C27 C26 C29 121.1(14) . . ?
C28 C27 C26 120.1(14) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 N2 120.8(14) . . ?
C27 C28 H28 119.6 . . ?
N2 C28 H28 119.6 . . ?
C30 C29 C26 129.0(15) . . ?
C30 C29 S3 110.0(12) . . ?
C26 C29 S3 121.0(11) . . ?
C29 C30 C31 113.2(15) . . ?
C29 C30 H30 123.4 . . ?
C31 C30 H30 123.4 . . ?
C32 C31 C30 113.4(14) . . ?
C32 C31 C34 122.2(14) . . ?
C30 C31 C34 124.3(15) . . ?
C31 C32 C33 129.6(15) . . ?
C31 C32 S3 110.5(12) . . ?
C33 C32 S3 119.9(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C34 C31 127.2(15) . . ?
C38 C34 C35 112.1(15) . . ?
C31 C34 C35 120.5(15) . . ?
F8 C35 F7 109.0(17) . . ?
F8 C35 C34 111.8(14) . . ?
F7 C35 C34 112.3(15) . . ?
F8 C35 C36 113.8(17) . . ?
F7 C35 C36 108.2(15) . . ?
C34 C35 C36 101.6(16) . . ?
F10 C36 F9 101.7(18) . . ?
F10 C36 C37 115.7(18) . . ?
F9 C36 C37 104.5(17) . . ?
F10 C36 C35 114.2(18) . . ?
F9 C36 C35 110.8(17) . . ?
C37 C36 C35 109.2(17) . . ?
F11 C37 F12 104.5(15) . . ?
F11 C37 C38 115.9(15) . . ?
F12 C37 C38 109.0(15) . . ?
F11 C37 C36 114.3(18) . . ?
F12 C37 C36 110.1(16) . . ?
C38 C37 C36 103.0(14) . . ?
C34 C38 C39 129.5(15) . . ?
C34 C38 C37 110.6(15) . . ?
C39 C38 C37 119.8(14) . . ?
C40 C39 C38 130.2(16) . . ?
C40 C39 S4 110.5(13) . . ?
C38 C39 S4 119.3(12) . . ?
C39 C40 C41 112.0(16) . . ?
C39 C40 C43 125.7(16) . . ?
C41 C40 C43 122.1(17) . . ?
C42 C41 C40 114.4(17) . . ?
C42 C41 H41 122.8 . . ?
C40 C41 H41 122.8 . . ?
C41 C42 C44 127.3(19) . . ?
C41 C42 S4 110.8(15) . . ?
C44 C42 S4 121.9(16) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 S5 C54 93.2(10) . . ?
C64 S6 C61 91.3(10) . . ?
C50 N3 C46 117.5(14) . . ?
C50 N3 C45 121.7(15) . . ?
C46 N3 C45 120.7(14) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 C47 121.8(15) . . ?
N3 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C48 120.6(17) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 115.2(17) . . ?
C47 C48 C51 122.6(18) . . ?
C49 C48 C51 122.2(17) . . ?
C50 C49 C48 121.6(15) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
N3 C50 C49 123.3(15) . . ?
N3 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
C52 C51 C48 128.3(18) . . ?
C52 C51 S5 109.9(15) . . ?
C48 C51 S5 121.6(15) . . ?
C51 C52 C53 112.5(18) . . ?
C51 C52 H52 123.8 . . ?
C53 C52 H52 123.8 . . ?
C54 C53 C52 114.4(19) . . ?
C54 C53 C56 122.4(19) . . ?
C52 C53 C56 123.1(18) . . ?
C53 C54 C55 130(2) . . ?
C53 C54 S5 110.0(16) . . ?
C55 C54 S5 120.3(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C60 C56 C53 127.3(16) . . ?
C60 C56 C57 113.8(18) . . ?
C53 C56 C57 118.8(17) . . ?
F13 C57 F14 108(2) . . ?
F13 C57 C56 113(2) . . ?
F14 C57 C56 108(2) . . ?
F13 C57 C58 112(3) . . ?
F14 C57 C58 111(3) . . ?
C56 C57 C58 103.8(19) . . ?
F16 C58 F15 106(3) . . ?
F16 C58 C59 116(3) . . ?
F15 C58 C59 109(3) . . ?
F16 C58 C57 112(4) . . ?
F15 C58 C57 105(3) . . ?
C59 C58 C57 107(2) . . ?
F17 C59 F18 105(2) . . ?
F17 C59 C58 111(3) . . ?
F18 C59 C58 110(3) . . ?
F17 C59 C60 112(2) . . ?
F18 C59 C60 111(2) . . ?
C58 C59 C60 107(2) . . ?
C56 C60 C61 131.5(17) . . ?
C56 C60 C59 107.0(18) . . ?
C61 C60 C59 121.5(18) . . ?
C62 C61 C60 130.3(16) . . ?
C62 C61 S6 109.6(14) . . ?
C60 C61 S6 119.6(14) . . ?
C61 C62 C63 114.5(18) . . ?
C61 C62 C65 125.2(18) . . ?
C63 C62 C65 120.3(19) . . ?
C64 C63 C62 114(2) . . ?
C64 C63 H63 123.0 . . ?
C62 C63 H63 123.0 . . ?
C63 C64 C66 130(2) . . ?
C63 C64 S6 110.4(16) . . ?
C66 C64 S6 119.4(18) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N4 C67 C68 174(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 177(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 W9 -178.0(6) . . . . ?
O3 P1 O1 W9 61.4(8) . . . . ?
O4 P1 O1 W9 -59.3(8) . . . . ?
O2 P1 O1 W6 -58.2(8) . . . . ?
O3 P1 O1 W6 -178.8(6) . . . . ?
O4 P1 O1 W6 60.5(7) . . . . ?
O2 P1 O1 W5 61.5(8) . . . . ?
O3 P1 O1 W5 -59.2(8) . . . . ?
O4 P1 O1 W5 -179.8(6) . . . . ?
O1 P1 O2 W12 60.0(8) . . . . ?
O3 P1 O2 W12 -179.1(6) . . . . ?
O4 P1 O2 W12 -59.3(8) . . . . ?
O1 P1 O2 W10 -178.1(6) . . . . ?
O3 P1 O2 W10 -57.1(8) . . . . ?
O4 P1 O2 W10 62.7(8) . . . . ?
O1 P1 O2 W11 -59.5(8) . . . . ?
O3 P1 O2 W11 61.5(8) . . . . ?
O4 P1 O2 W11 -178.7(6) . . . . ?
O2 P1 O3 W3 59.5(8) . . . . ?
O1 P1 O3 W3 -179.7(6) . . . . ?
O4 P1 O3 W3 -59.4(8) . . . . ?
O2 P1 O3 W8 -180.0(6) . . . . ?
O1 P1 O3 W8 -59.2(8) . . . . ?
O4 P1 O3 W8 61.1(8) . . . . ?
O2 P1 O3 W4 -61.4(8) . . . . ?
O1 P1 O3 W4 59.3(8) . . . . ?
O4 P1 O3 W4 179.7(6) . . . . ?
O2 P1 O4 W1 59.9(8) . . . . ?
O1 P1 O4 W1 -59.7(8) . . . . ?
O3 P1 O4 W1 179.5(6) . . . . ?
O2 P1 O4 W2 -60.7(7) . . . . ?
O1 P1 O4 W2 179.8(6) . . . . ?
O3 P1 O4 W2 58.9(8) . . . . ?
O2 P1 O4 W7 -179.4(6) . . . . ?
O1 P1 O4 W7 61.1(7) . . . . ?
O3 P1 O4 W7 -59.8(8) . . . . ?
O15 W5 O8 W4 128.9(13) . . . . ?
O26 W5 O8 W4 25.7(13) . . . . ?
O21 W5 O8 W4 -130.3(13) . . . . ?
O9 W5 O8 W4 -49.0(19) . . . . ?
O1 W5 O8 W4 -57.8(12) . . . . ?
O11 W1 O17 W7 -171.4(7) . . . . ?
O10 W1 O17 W7 84.4(7) . . . . ?
O28 W1 O17 W7 7.4(15) . . . . ?
O5 W1 O17 W7 -70.9(7) . . . . ?
O4 W1 O17 W7 2.1(6) . . . . ?
O35 W9 O22 W6 -173.5(6) . . . . ?
O29 W9 O22 W6 84.0(7) . . . . ?
O31 W9 O22 W6 5.3(14) . . . . ?
O21 W9 O22 W6 -72.1(7) . . . . ?
O1 W9 O22 W6 1.0(6) . . . . ?
O14 W4 O25 W11 127.1(13) . . . . ?
O7 W4 O25 W11 -130.7(13) . . . . ?
O8 W4 O25 W11 25.2(13) . . . . ?
O20 W4 O25 W11 -48.4(19) . . . . ?
O3 W4 O25 W11 -58.6(13) . . . . ?
O15 W5 O26 W11 -129.1(13) . . . . ?
O8 W5 O26 W11 -26.4(13) . . . . ?
O21 W5 O26 W11 55(2) . . . . ?
O9 W5 O26 W11 130.2(13) . . . . ?
O1 W5 O26 W11 57.3(13) . . . . ?
O16 W6 O27 W12 128.5(13) . . . . ?
O9 W6 O27 W12 -129.8(13) . . . . ?
O10 W6 O27 W12 26.0(13) . . . . ?
O22 W6 O27 W12 -51(2) . . . . ?
O1 W6 O27 W12 -57.0(13) . . . . ?
O36 W7 O30 W8 125.3(14) . . . . ?
O18 W7 O30 W8 -131.7(14) . . . . ?
O29 W7 O30 W8 23.9(14) . . . . ?
O17 W7 O30 W8 -53(2) . . . . ?
O4 W7 O30 W8 -58.6(13) . . . . ?
C6 N1 C2 C3 1(3) . . . . ?
C1 N1 C2 C3 -175.6(18) . . . . ?
N1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 C7 -179.7(16) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C7 C4 C5 C6 -178.6(16) . . . . ?
C2 N1 C6 C5 1(3) . . . . ?
C1 N1 C6 C5 177.4(15) . . . . ?
C4 C5 C6 N1 -1(3) . . . . ?
C5 C4 C7 C8 177.4(17) . . . . ?
C3 C4 C7 C8 -1(3) . . . . ?
C5 C4 C7 S1 -5(2) . . . . ?
C3 C4 C7 S1 176.5(13) . . . . ?
C10 S1 C7 C8 0.2(14) . . . . ?
C10 S1 C7 C4 -178.0(14) . . . . ?
C4 C7 C8 C9 177.5(16) . . . . ?
S1 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C7 C8 C9 C12 176.9(17) . . . . ?
C8 C9 C10 C11 179.9(16) . . . . ?
C12 C9 C10 C11 4(3) . . . . ?
C8 C9 C10 S1 -1(2) . . . . ?
C12 C9 C10 S1 -177.0(15) . . . . ?
C7 S1 C10 C9 0.2(14) . . . . ?
C7 S1 C10 C11 179.7(15) . . . . ?
C10 C9 C12 C16 -61(3) . . . . ?
C8 C9 C12 C16 123(3) . . . . ?
C10 C9 C12 C13 112(2) . . . . ?
C8 C9 C12 C13 -64(3) . . . . ?
C16 C12 C13 F2 108(2) . . . . ?
C9 C12 C13 F2 -67(2) . . . . ?
C16 C12 C13 F1 -132.6(19) . . . . ?
C9 C12 C13 F1 52(2) . . . . ?
C16 C12 C13 C14 -12(3) . . . . ?
C9 C12 C13 C14 172(2) . . . . ?
F2 C13 C14 F3 145(2) . . . . ?
F1 C13 C14 F3 26(3) . . . . ?
C12 C13 C14 F3 -95(2) . . . . ?
F2 C13 C14 F4 26(3) . . . . ?
F1 C13 C14 F4 -93(3) . . . . ?
C12 C13 C14 F4 146(2) . . . . ?
F2 C13 C14 C15 -96(2) . . . . ?
F1 C13 C14 C15 145(2) . . . . ?
C12 C13 C14 C15 24(3) . . . . ?
F3 C14 C15 F6 -148(2) . . . . ?
F4 C14 C15 F6 -29(3) . . . . ?
C13 C14 C15 F6 92(3) . . . . ?
F3 C14 C15 F5 -31(3) . . . . ?
F4 C14 C15 F5 88(3) . . . . ?
C13 C14 C15 F5 -151(2) . . . . ?
F3 C14 C15 C16 92(2) . . . . ?
F4 C14 C15 C16 -149(2) . . . . ?
C13 C14 C15 C16 -28(3) . . . . ?
C9 C12 C16 C17 -10(4) . . . . ?
C13 C12 C16 C17 176(2) . . . . ?
C9 C12 C16 C15 169(2) . . . . ?
C13 C12 C16 C15 -5(3) . . . . ?
F6 C15 C16 C12 -99(2) . . . . ?
F5 C15 C16 C12 142(2) . . . . ?
C14 C15 C16 C12 21(3) . . . . ?
F6 C15 C16 C17 80(3) . . . . ?
F5 C15 C16 C17 -39(3) . . . . ?
C14 C15 C16 C17 -160(2) . . . . ?
C12 C16 C17 C18 -37(4) . . . . ?
C15 C16 C17 C18 144(2) . . . . ?
C12 C16 C17 S2 148(2) . . . . ?
C15 C16 C17 S2 -30(3) . . . . ?
C20 S2 C17 C18 -1.4(17) . . . . ?
C20 S2 C17 C16 174.3(17) . . . . ?
C16 C17 C18 C19 -174(2) . . . . ?
S2 C17 C18 C19 1(2) . . . . ?
C16 C17 C18 C21 1(4) . . . . ?
S2 C17 C18 C21 176.0(19) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C21 C18 C19 C20 -176(2) . . . . ?
C18 C19 C20 C22 180(2) . . . . ?
C18 C19 C20 S2 0(2) . . . . ?
C17 S2 C20 C19 1.0(18) . . . . ?
C17 S2 C20 C22 -179(2) . . . . ?
C28 N2 C24 C25 0(2) . . . . ?
C23 N2 C24 C25 -178.9(15) . . . . ?
N2 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C24 C25 C26 C29 -179.0(14) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C29 C26 C27 C28 178.6(14) . . . . ?
C26 C27 C28 N2 1(2) . . . . ?
C24 N2 C28 C27 -1(2) . . . . ?
C23 N2 C28 C27 178.5(15) . . . . ?
C25 C26 C29 C30 -177.3(16) . . . . ?
C27 C26 C29 C30 4(2) . . . . ?
C25 C26 C29 S3 5(2) . . . . ?
C27 C26 C29 S3 -173.8(11) . . . . ?
C32 S3 C29 C30 -1.5(12) . . . . ?
C32 S3 C29 C26 176.5(13) . . . . ?
C26 C29 C30 C31 -176.5(15) . . . . ?
S3 C29 C30 C31 1.3(17) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C29 C30 C31 C34 -179.6(15) . . . . ?
C30 C31 C32 C33 177.1(16) . . . . ?
C34 C31 C32 C33 -4(3) . . . . ?
C30 C31 C32 S3 -0.9(17) . . . . ?
C34 C31 C32 S3 178.4(13) . . . . ?
C29 S3 C32 C31 1.4(12) . . . . ?
C29 S3 C32 C33 -176.9(13) . . . . ?
C32 C31 C34 C38 54(3) . . . . ?
C30 C31 C34 C38 -126.8(19) . . . . ?
C32 C31 C34 C35 -120.7(18) . . . . ?
C30 C31 C34 C35 59(2) . . . . ?
C38 C34 C35 F8 -111.6(18) . . . . ?
C31 C34 C35 F8 64(2) . . . . ?
C38 C34 C35 F7 125.6(17) . . . . ?
C31 C34 C35 F7 -59(2) . . . . ?
C38 C34 C35 C36 10(2) . . . . ?
C31 C34 C35 C36 -174.4(17) . . . . ?
F8 C35 C36 F10 -29(3) . . . . ?
F7 C35 C36 F10 93(2) . . . . ?
C34 C35 C36 F10 -149.1(19) . . . . ?
F8 C35 C36 F9 -143.0(16) . . . . ?
F7 C35 C36 F9 -22(2) . . . . ?
C34 C35 C36 F9 96.7(17) . . . . ?
F8 C35 C36 C37 102.4(19) . . . . ?
F7 C35 C36 C37 -136.2(18) . . . . ?
C34 C35 C36 C37 -18(2) . . . . ?
F10 C36 C37 F11 -84(2) . . . . ?
F9 C36 C37 F11 27(2) . . . . ?
C35 C36 C37 F11 145.4(17) . . . . ?
F10 C36 C37 F12 33(3) . . . . ?
F9 C36 C37 F12 144.1(16) . . . . ?
C35 C36 C37 F12 -97.3(19) . . . . ?
F10 C36 C37 C38 149.4(19) . . . . ?
F9 C36 C37 C38 -99.8(16) . . . . ?
C35 C36 C37 C38 19(2) . . . . ?
C31 C34 C38 C39 11(3) . . . . ?
C35 C34 C38 C39 -174.1(16) . . . . ?
C31 C34 C38 C37 -173.7(16) . . . . ?
C35 C34 C38 C37 1(2) . . . . ?
F11 C37 C38 C34 -137.9(17) . . . . ?
F12 C37 C38 C34 104.5(17) . . . . ?
C36 C37 C38 C34 -12(2) . . . . ?
F11 C37 C38 C39 38(2) . . . . ?
F12 C37 C38 C39 -79.5(19) . . . . ?
C36 C37 C38 C39 163.6(16) . . . . ?
C34 C38 C39 C40 38(3) . . . . ?
C37 C38 C39 C40 -136.8(18) . . . . ?
C34 C38 C39 S4 -141.5(16) . . . . ?
C37 C38 C39 S4 43(2) . . . . ?
C42 S4 C39 C40 2.0(14) . . . . ?
C42 S4 C39 C38 -178.2(14) . . . . ?
C38 C39 C40 C41 177.5(17) . . . . ?
S4 C39 C40 C41 -2.7(19) . . . . ?
C38 C39 C40 C43 1(3) . . . . ?
S4 C39 C40 C43 -178.9(16) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C43 C40 C41 C42 178.6(18) . . . . ?
C40 C41 C42 C44 179.7(19) . . . . ?
C40 C41 C42 S4 -1(2) . . . . ?
C39 S4 C42 C41 -0.7(16) . . . . ?
C39 S4 C42 C44 178.9(18) . . . . ?
C50 N3 C46 C47 0(2) . . . . ?
C45 N3 C46 C47 -176.7(17) . . . . ?
N3 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C46 C47 C48 C51 178.0(17) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C51 C48 C49 C50 -177.8(16) . . . . ?
C46 N3 C50 C49 0(2) . . . . ?
C45 N3 C50 C49 176.9(16) . . . . ?
C48 C49 C50 N3 -2(3) . . . . ?
C47 C48 C51 C52 16(3) . . . . ?
C49 C48 C51 C52 -164.0(18) . . . . ?
C47 C48 C51 S5 -170.0(15) . . . . ?
C49 C48 C51 S5 10(2) . . . . ?
C54 S5 C51 C52 -0.9(14) . . . . ?
C54 S5 C51 C48 -176.0(15) . . . . ?
C48 C51 C52 C53 174.4(17) . . . . ?
S5 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C51 C52 C53 C56 177.9(16) . . . . ?
C52 C53 C54 C55 178.6(19) . . . . ?
C56 C53 C54 C55 3(3) . . . . ?
C52 C53 C54 S5 -2(2) . . . . ?
C56 C53 C54 S5 -178.5(14) . . . . ?
C51 S5 C54 C53 1.9(15) . . . . ?
C51 S5 C54 C55 -179.0(16) . . . . ?
C54 C53 C56 C60 -55(3) . . . . ?
C52 C53 C56 C60 129(2) . . . . ?
C54 C53 C56 C57 126(2) . . . . ?
C52 C53 C56 C57 -50(3) . . . . ?
C60 C56 C57 F13 -117(3) . . . . ?
C53 C56 C57 F13 62(3) . . . . ?
C60 C56 C57 F14 124(2) . . . . ?
C53 C56 C57 F14 -57(3) . . . . ?
C60 C56 C57 C58 6(3) . . . . ?
C53 C56 C57 C58 -176(2) . . . . ?
F13 C57 C58 F16 -107(4) . . . . ?
F14 C57 C58 F16 13(4) . . . . ?
C56 C57 C58 F16 130(3) . . . . ?
F13 C57 C58 F15 8(4) . . . . ?
F14 C57 C58 F15 128(3) . . . . ?
C56 C57 C58 F15 -115(3) . . . . ?
F13 C57 C58 C59 124(3) . . . . ?
F14 C57 C58 C59 -115(3) . . . . ?
C56 C57 C58 C59 1(4) . . . . ?
F16 C58 C59 F17 105(4) . . . . ?
F15 C58 C59 F17 -15(4) . . . . ?
C57 C58 C59 F17 -129(3) . . . . ?
F16 C58 C59 F18 -12(5) . . . . ?
F15 C58 C59 F18 -132(3) . . . . ?
C57 C58 C59 F18 115(3) . . . . ?
F16 C58 C59 C60 -133(4) . . . . ?
F15 C58 C59 C60 107(3) . . . . ?
C57 C58 C59 C60 -6(4) . . . . ?
C53 C56 C60 C61 -6(4) . . . . ?
C57 C56 C60 C61 173(2) . . . . ?
C53 C56 C60 C59 172(2) . . . . ?
C57 C56 C60 C59 -10(3) . . . . ?
F17 C59 C60 C56 132(2) . . . . ?
F18 C59 C60 C56 -111(2) . . . . ?
C58 C59 C60 C56 10(3) . . . . ?
F17 C59 C60 C61 -50(3) . . . . ?
F18 C59 C60 C61 67(3) . . . . ?
C58 C59 C60 C61 -172(3) . . . . ?
C56 C60 C61 C62 -41(4) . . . . ?
C59 C60 C61 C62 142(2) . . . . ?
C56 C60 C61 S6 148(2) . . . . ?
C59 C60 C61 S6 -29(3) . . . . ?
C64 S6 C61 C62 3.0(17) . . . . ?
C64 S6 C61 C60 176.2(17) . . . . ?
C60 C61 C62 C63 -175(2) . . . . ?
S6 C61 C62 C63 -3(2) . . . . ?
C60 C61 C62 C65 4(4) . . . . ?
S6 C61 C62 C65 176.3(18) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C65 C62 C63 C64 -178(2) . . . . ?
C62 C63 C64 C66 178(2) . . . . ?
C62 C63 C64 S6 1(3) . . . . ?
C61 S6 C64 C63 -2.4(18) . . . . ?
C61 S6 C64 C66 -179.8(19) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 2-PW12                                        #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

####################################################################### 
# 
# 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_OSTE1
_database_code_depnum_ccdc_archive 'CCDC 2057189'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 14 octobre 2019                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H57 F18 Mo12 N4 O40 P S6'
_chemical_formula_sum            'C68 H57 F18 Mo12 N4 O40 P S6'
_chemical_formula_weight         3286.78
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_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_operation_xyz
'x, y, z'
'-x, -y, -z'


_diffrn_orient_matrix_UB_11      -0.0634750
_diffrn_orient_matrix_UB_21      -0.0539062
_diffrn_orient_matrix_UB_31      -0.0249693
_diffrn_orient_matrix_UB_12      -0.0081769
_diffrn_orient_matrix_UB_22      0.0350616
_diffrn_orient_matrix_UB_32      -0.0445846
_diffrn_orient_matrix_UB_13      0.0332907
_diffrn_orient_matrix_UB_23      -0.0226244
_diffrn_orient_matrix_UB_33      -0.0108351

_cell_length_a                   11.733(4)
_cell_length_b                   18.080(5)
_cell_length_c                   25.198(7)
_cell_angle_alpha                75.116(9)
_cell_angle_beta                 79.017(10)
_cell_angle_gamma                84.375(13)
_cell_volume                     5065(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2106
_cell_measurement_theta_min      2.2828
_cell_measurement_theta_max      27.4695
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3180
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.935

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0908
_diffrn_reflns_av_uneti/neti     0.0788
_diffrn_reflns_number            86074
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.170
_diffrn_reflns_theta_max         27.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_reflns_number_total             23845
_reflns_number_gt                15878
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+57.4414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00018(6)
_refine_ls_number_reflns         23845
_refine_ls_number_parameters     1605
_refine_ls_number_restraints     944
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.691
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.210

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.27768(5) 0.69003(4) 0.35072(3) 0.02044(16) Uani 1 1 d . . . . .
Mo2 Mo 0.03519(6) 0.60317(4) 0.35255(3) 0.01979(15) Uani 1 1 d . . . . .
Mo3 Mo -0.24659(6) 0.70601(4) 0.37501(3) 0.02112(16) Uani 1 1 d . . . . .
Mo4 Mo -0.25685(6) 0.89873(4) 0.35729(3) 0.01832(15) Uani 1 1 d . . . . .
Mo5 Mo 0.00709(6) 0.99414(4) 0.35509(3) 0.02129(16) Uani 1 1 d . . . . .
Mo6 Mo 0.26633(6) 0.89874(4) 0.33388(3) 0.02080(16) Uani 1 1 d . . . . .
Mo7 Mo 0.07773(6) 0.65572(4) 0.46695(3) 0.01897(15) Uani 1 1 d . . . . .
Mo8 Mo -0.18709(5) 0.78209(4) 0.47542(3) 0.01643(14) Uani 1 1 d . . . . .
Mo9 Mo 0.09760(6) 0.85945(4) 0.46083(3) 0.01853(15) Uani 1 1 d . . . . .
Mo10 Mo -0.06315(6) 0.74945(4) 0.23705(3) 0.02469(17) Uani 1 1 d . . . . .
Mo11 Mo -0.03906(6) 0.93686(4) 0.23081(3) 0.02374(16) Uani 1 1 d . . . . .
Mo12 Mo 0.20068(6) 0.81859(5) 0.22306(3) 0.02635(17) Uani 1 1 d . . . . .
P1 P 0.01440(16) 0.79987(11) 0.35148(8) 0.0152(4) Uani 1 1 d . . . . .
O1 O 0.0712(4) 0.8609(3) 0.3674(2) 0.0167(11) Uani 1 1 d . . . . .
O2 O 0.0246(4) 0.8185(3) 0.2885(2) 0.0183(11) Uani 1 1 d . . . . .
O3 O -0.1124(4) 0.7976(3) 0.3781(2) 0.0153(10) Uani 1 1 d . . . . .
O4 O 0.0744(4) 0.7221(3) 0.3717(2) 0.0173(11) Uani 1 1 d . . . . .
O5 O 0.1941(5) 0.6076(3) 0.3397(2) 0.0219(12) Uani 1 1 d . . . . .
O6 O -0.1251(5) 0.6361(3) 0.3794(2) 0.0221(12) Uani 1 1 d . . . . .
O7 O -0.3218(5) 0.8103(3) 0.3580(2) 0.0222(12) Uani 1 1 d . . . . .
O8 O -0.1385(4) 0.9591(3) 0.3706(2) 0.0181(11) Uani 1 1 d . . . . .
O9 O 0.1763(5) 0.9884(3) 0.3302(2) 0.0223(12) Uani 1 1 d . . . . .
O10 O 0.2962(4) 0.7870(3) 0.3550(2) 0.0204(11) Uani 1 1 d . . . . .
O11 O 0.4124(5) 0.6539(3) 0.3386(3) 0.0282(13) Uani 1 1 d . . . . .
O12 O 0.0185(5) 0.5142(3) 0.3486(3) 0.0276(13) Uani 1 1 d . . . . .
O13 O -0.3560(5) 0.6546(3) 0.3751(3) 0.0283(14) Uani 1 1 d . . . . .
O14 O -0.3697(5) 0.9620(3) 0.3542(2) 0.0225(12) Uani 1 1 d . . . . .
O15 O -0.0143(5) 1.0886(3) 0.3459(3) 0.0296(14) Uani 1 1 d . . . . .
O16 O 0.4000(5) 0.9285(4) 0.3206(3) 0.0298(14) Uani 1 1 d . . . . .
O17 O 0.2366(4) 0.6508(3) 0.4258(2) 0.0204(11) Uani 1 1 d . . . . .
O18 O 0.0443(4) 0.5842(3) 0.4330(2) 0.0191(11) Uani 1 1 d . . . . .
O19 O -0.2683(4) 0.7128(3) 0.4475(2) 0.0194(11) Uani 1 1 d . . . . .
O20 O -0.2766(4) 0.8611(3) 0.4394(2) 0.0185(11) Uani 1 1 d . . . . .
O21 O 0.0370(5) 0.9640(3) 0.4261(2) 0.0207(12) Uani 1 1 d . . . . .
O22 O 0.2362(4) 0.8865(3) 0.4157(2) 0.0192(11) Uani 1 1 d . . . . .
O23 O 0.0122(5) 0.6612(3) 0.2852(2) 0.0228(12) Uani 1 1 d . . . . .
O24 O -0.1830(5) 0.7370(3) 0.2947(2) 0.0242(12) Uani 1 1 d . . . . .
O25 O -0.1814(5) 0.9156(3) 0.2864(2) 0.0213(12) Uani 1 1 d . . . . .
O26 O 0.0063(5) 0.9819(3) 0.2795(2) 0.0253(12) Uani 1 1 d . . . . .
O27 O 0.2455(5) 0.8840(3) 0.2680(2) 0.0253(12) Uani 1 1 d . . . . .
O28 O 0.2501(5) 0.7388(3) 0.2748(2) 0.0233(12) Uani 1 1 d . . . . .
O29 O 0.1234(4) 0.7568(3) 0.4703(2) 0.0184(11) Uani 1 1 d . . . . .
O30 O -0.0691(4) 0.6966(3) 0.4795(2) 0.0179(11) Uani 1 1 d . . . . .
O31 O -0.0690(4) 0.8396(3) 0.4750(2) 0.0171(11) Uani 1 1 d . . . . .
O32 O 0.0996(5) 0.7662(3) 0.2010(2) 0.0258(13) Uani 1 1 d . . . . .
O33 O -0.0927(5) 0.8502(3) 0.2074(2) 0.0253(13) Uani 1 1 d . . . . .
O34 O 0.1070(5) 0.9126(4) 0.1967(2) 0.0288(13) Uani 1 1 d . . . . .
O35 O 0.1140(5) 0.8739(3) 0.5213(2) 0.0242(12) Uani 1 1 d . . . . .
O36 O 0.0971(5) 0.6026(3) 0.5297(2) 0.0240(12) Uani 1 1 d . . . . .
O37 O -0.2552(5) 0.7661(3) 0.5406(2) 0.0229(12) Uani 1 1 d . . . . .
O38 O -0.1068(6) 0.7075(4) 0.1928(3) 0.0351(15) Uani 1 1 d . . . . .
O39 O -0.0851(6) 1.0101(4) 0.1833(2) 0.0326(14) Uani 1 1 d . . . . .
O40 O 0.3124(6) 0.8289(4) 0.1713(3) 0.0383(16) Uani 1 1 d . . . . .
S1 S 0.51187(16) 0.16006(11) 0.45295(9) 0.0204(4) Uani 1 1 d . . . . .
S2 S 0.7680(3) 0.43282(17) 0.35283(12) 0.0507(8) Uani 1 1 d . . . . .
N1 N 0.6932(5) -0.0686(4) 0.5940(3) 0.0191(13) Uani 1 1 d . . . . .
C1 C 0.7179(8) -0.1265(5) 0.6437(4) 0.0275(18) Uani 1 1 d . . . . .
H1A H 0.744976 -0.174846 0.633579 0.041 Uiso 1 1 calc R U . . .
H1B H 0.646918 -0.134342 0.671771 0.041 Uiso 1 1 calc R U . . .
H1C H 0.778176 -0.108881 0.658961 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5938(7) -0.0250(4) 0.5961(3) 0.0195(16) Uani 1 1 d . . . . .
H2 H 0.539272 -0.030862 0.629831 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5723(7) 0.0277(4) 0.5496(3) 0.0204(16) Uani 1 1 d . . . . .
H3 H 0.501952 0.058571 0.551073 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6495(6) 0.0375(4) 0.5003(3) 0.0161(15) Uani 1 1 d . . . . .
C5 C 0.7510(7) -0.0095(4) 0.4999(3) 0.0194(16) Uani 1 1 d . . . . .
H5 H 0.805859 -0.005717 0.466434 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7714(7) -0.0605(5) 0.5474(4) 0.0243(18) Uani 1 1 d . . . . .
H6 H 0.842261 -0.090785 0.547374 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6291(6) 0.0950(4) 0.4510(3) 0.0175(15) Uani 1 1 d . . . . .
C8 C 0.6928(6) 0.1096(4) 0.3994(3) 0.0168(15) Uani 1 1 d . . . . .
H8 H 0.760403 0.079314 0.389285 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6509(7) 0.1733(4) 0.3617(3) 0.0205(16) Uani 1 1 d . . . . .
C10 C 0.5533(7) 0.2068(4) 0.3856(3) 0.0205(16) Uani 1 1 d . . . . .
C11 C 0.4836(7) 0.2760(5) 0.3603(4) 0.0262(18) Uani 1 1 d . . . . .
H11A H 0.518779 0.322234 0.361800 0.039 Uiso 1 1 calc R U . . .
H11B H 0.403931 0.274459 0.381128 0.039 Uiso 1 1 calc R U . . .
H11C H 0.482344 0.276719 0.321404 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7040(7) 0.1993(4) 0.3044(3) 0.0252(18) Uani 1 1 d D . . . .
C13 C 0.7237(7) 0.1505(4) 0.2655(3) 0.033(2) Uani 1 1 d D . . . .
C14 C 0.7906(8) 0.1949(5) 0.2140(4) 0.043(3) Uani 1 1 d D . . . .
C15 C 0.7672(7) 0.2749(5) 0.2170(3) 0.032(2) Uani 1 1 d D . . . .
C16 C 0.7350(7) 0.2724(4) 0.2770(3) 0.0225(17) Uani 1 1 d D . . . .
F1 F 0.6209(5) 0.1296(4) 0.2578(3) 0.0496(16) Uani 1 1 d D . . . .
F2 F 0.7809(5) 0.0830(3) 0.2847(2) 0.0411(14) Uani 1 1 d D . . . .
F3 F 0.7610(7) 0.1817(4) 0.1670(2) 0.061(2) Uani 1 1 d D . . . .
F4 F 0.9044(6) 0.1756(4) 0.2110(3) 0.0596(19) Uani 1 1 d D . . . .
F5 F 0.6847(6) 0.3097(3) 0.1886(2) 0.0462(15) Uani 1 1 d D . . . .
F6 F 0.8603(6) 0.3170(4) 0.1925(2) 0.0520(16) Uani 1 1 d D . . . .
C17 C 0.7361(7) 0.3400(5) 0.2982(3) 0.0234(17) Uani 1 1 d . . . . .
C18 C 0.7006(9) 0.4138(5) 0.2687(4) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.671567 0.422778 0.234783 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7116(10) 0.4697(6) 0.2931(4) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.7761(9) 0.3405(6) 0.3454(4) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.6844(14) 0.5548(6) 0.2744(6) 0.073(4) Uani 1 1 d . . . . .
H21A H 0.641036 0.564920 0.243478 0.110 Uiso 1 1 calc R U . . .
H21B H 0.756997 0.581572 0.262172 0.110 Uiso 1 1 calc R U . . .
H21C H 0.637335 0.573038 0.305555 0.110 Uiso 1 1 calc R U . . .
C22 C 0.8240(10) 0.2788(7) 0.3865(5) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.870864 0.242066 0.367578 0.071 Uiso 1 1 calc R U . . .
H22B H 0.760351 0.252642 0.413724 0.071 Uiso 1 1 calc R U . . .
H22C H 0.873002 0.300294 0.405628 0.071 Uiso 1 1 calc R U . . .
S3 S 0.1384(3) 0.34116(16) 0.33597(16) 0.0599(9) Uani 1 1 d . . . . .
C34A C 0.2888(14) 0.3970(10) 0.1802(5) 0.088(5) Uani 0.699(12) 1 d DG U P A 1
C35A C 0.4094(12) 0.3936(9) 0.1581(6) 0.115(4) Uani 0.699(12) 1 d DG U P A 1
C36A C 0.4228(11) 0.4182(9) 0.0992(6) 0.122(3) Uani 0.699(12) 1 d DG U P A 1
C37A C 0.3104(14) 0.4367(10) 0.0847(5) 0.117(5) Uani 0.699(12) 1 d DG U P A 1
C38A C 0.2276(10) 0.4237(11) 0.1348(7) 0.101(5) Uani 0.699(12) 1 d DG U P A 1
F7A F 0.4383(15) 0.3128(9) 0.1734(7) 0.127(5) Uani 0.699(12) 1 d D U P A 1
F8A F 0.4860(11) 0.4213(10) 0.1812(6) 0.102(4) Uani 0.699(12) 1 d D U P A 1
F9A F 0.5040(17) 0.3775(13) 0.0676(8) 0.153(6) Uani 0.699(12) 1 d D U P A 1
F10A F 0.4658(13) 0.4908(9) 0.0823(6) 0.112(4) Uani 0.699(12) 1 d D U P A 1
F11A F 0.3004(19) 0.3790(13) 0.0596(9) 0.158(6) Uani 0.699(12) 1 d D U P A 1
F12A F 0.2963(17) 0.4955(11) 0.0415(7) 0.136(6) Uani 0.699(12) 1 d D U P A 1
C34B C 0.306(3) 0.433(2) 0.1750(11) 0.102(6) Uani 0.301(12) 1 d DG U P A 2
C35B C 0.424(2) 0.4202(18) 0.1516(11) 0.115(4) Uani 0.301(12) 1 d DG U P A 2
C36B C 0.4271(19) 0.4034(15) 0.0993(10) 0.122(3) Uani 0.301(12) 1 d DG U P A 2
C37B C 0.311(2) 0.4053(16) 0.0904(10) 0.104(5) Uani 0.301(12) 1 d DG U P A 2
C38B C 0.2359(19) 0.423(2) 0.1371(13) 0.096(6) Uani 0.301(12) 1 d DG U P A 2
F8B F 0.486(3) 0.478(2) 0.1573(17) 0.129(8) Uani 0.301(12) 1 d D U P A 2
F7B F 0.478(3) 0.356(2) 0.1807(15) 0.136(8) Uani 0.301(12) 1 d D U P A 2
F9B F 0.471(3) 0.3242(17) 0.1031(18) 0.150(8) Uani 0.301(12) 1 d D U P A 2
F10B F 0.511(3) 0.439(2) 0.0599(13) 0.132(8) Uani 0.301(12) 1 d D U P A 2
F11B F 0.287(3) 0.3399(16) 0.0798(13) 0.090(7) Uani 0.301(12) 1 d D U P A 2
F12B F 0.292(3) 0.4566(17) 0.0425(11) 0.084(7) Uani 0.301(12) 1 d D U P A 2
N2 N 0.3087(6) 0.4767(4) 0.4633(4) 0.0302(17) Uani 1 1 d . . . . .
C23 C 0.3326(9) 0.4984(5) 0.5128(5) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.386117 0.459642 0.531356 0.060 Uiso 1 1 calc R U . . .
H23B H 0.259681 0.501736 0.538798 0.060 Uiso 1 1 calc R U . . .
H23C H 0.367904 0.548260 0.501119 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2103(8) 0.4428(5) 0.4669(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.154528 0.435651 0.500289 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1898(8) 0.4186(5) 0.4233(4) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.120110 0.393784 0.426615 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2678(8) 0.4292(5) 0.3745(4) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.3667(8) 0.4657(6) 0.3730(4) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.423595 0.473982 0.339993 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3849(8) 0.4895(5) 0.4163(5) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.452833 0.515825 0.413515 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2453(9) 0.4033(6) 0.3273(5) 0.043(3) Uani 1 1 d . . . . .
C30 C 0.1611(14) 0.3411(9) 0.2685(8) 0.079(5) Uani 1 1 d . . . . .
C31 C 0.2474(13) 0.3891(10) 0.2397(7) 0.079(5) Uani 1 1 d . . . . .
C32 C 0.2971(10) 0.4234(9) 0.2742(6) 0.062(4) Uani 1 1 d . . . . .
H32 H 0.359689 0.456649 0.260943 0.074 Uiso 1 1 calc R U . . .
C33 C 0.0921(17) 0.2958(10) 0.2472(8) 0.107(7) Uani 1 1 d . . . . .
H33A H 0.131085 0.291163 0.210031 0.160 Uiso 1 1 calc R U . . .
H33B H 0.014910 0.321114 0.244756 0.160 Uiso 1 1 calc R U . . .
H33C H 0.084257 0.244589 0.272376 0.160 Uiso 1 1 calc R U . . .
C39 C 0.1112(13) 0.4502(9) 0.1368(6) 0.072(4) Uani 1 1 d D . . . .
C40 C 0.0470(16) 0.4352(12) 0.0977(6) 0.104(7) Uani 1 1 d D . . . .
H40 H 0.082360 0.407764 0.070776 0.125 Uiso 1 1 calc R U . . .
C41 C -0.0587(18) 0.4599(12) 0.1004(6) 0.111(8) Uani 1 1 d D . . . .
S4 S -0.0917(4) 0.5114(3) 0.15200(18) 0.0938(15) Uani 1 1 d D . . . .
C42 C 0.0445(12) 0.4933(8) 0.1694(5) 0.065(4) Uani 1 1 d D . . . .
C43 C 0.0718(16) 0.5271(10) 0.2117(7) 0.098(6) Uani 1 1 d . . . . .
H43A H 0.034410 0.499063 0.248656 0.148 Uiso 1 1 calc R U . . .
H43B H 0.043238 0.580866 0.204944 0.148 Uiso 1 1 calc R U . . .
H43C H 0.156226 0.524014 0.210143 0.148 Uiso 1 1 calc R U . . .
C44 C -0.1512(19) 0.4553(19) 0.0677(9) 0.191(15) Uani 1 1 d . . . . .
H44A H -0.142308 0.496015 0.033161 0.286 Uiso 1 1 calc R U . . .
H44B H -0.227959 0.461724 0.089963 0.286 Uiso 1 1 calc R U . . .
H44C H -0.143585 0.405326 0.058628 0.286 Uiso 1 1 calc R U . . .
N3 N 0.6090(7) 0.8403(6) 0.2145(4) 0.048(2) Uani 1 1 d . . . . .
C45 C 0.5504(9) 0.7841(8) 0.2590(5) 0.057(3) Uani 1 1 d . . . . .
H45A H 0.559911 0.792875 0.294672 0.085 Uiso 1 1 calc R U . . .
H45B H 0.583369 0.732957 0.256323 0.085 Uiso 1 1 calc R U . . .
H45C H 0.467519 0.787621 0.256711 0.085 Uiso 1 1 calc R U . . .
C46 C 0.6116(10) 0.9129(8) 0.2158(5) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.574306 0.927538 0.248768 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6630(11) 0.9662(8) 0.1740(5) 0.057(3) Uani 1 1 d . . . . .
H47 H 0.664410 1.017185 0.177534 0.069 Uiso 1 1 calc R U . . .
C48 C 0.7146(10) 0.9466(7) 0.1252(5) 0.050(3) Uani 1 1 d . . . . .
C49 C 0.7152(11) 0.8723(8) 0.1239(5) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.753501 0.856554 0.091585 0.069 Uiso 1 1 calc R U . . .
C50 C 0.6621(10) 0.8199(8) 0.1682(5) 0.055(3) Uani 1 1 d . . . . .
H50 H 0.662580 0.768102 0.166285 0.066 Uiso 1 1 calc R U . . .
N4 N 0.5291(8) 0.3587(5) 0.4698(4) 0.048(2) Uani 1 1 d . . . . .
C67 C 0.5389(7) 0.3094(5) 0.5063(4) 0.031(2) Uani 1 1 d . . . . .
C68 C 0.5521(8) 0.2461(5) 0.5531(4) 0.034(2) Uani 1 1 d . . . . .
H68A H 0.528674 0.263053 0.587723 0.051 Uiso 1 1 calc R U . . .
H68B H 0.633634 0.226972 0.549991 0.051 Uiso 1 1 calc R U . . .
H68C H 0.503105 0.204972 0.553513 0.051 Uiso 1 1 calc R U . . .
S5A S 0.7926(12) 0.9816(8) 0.0154(5) 0.066(2) Uani 0.408(7) 1 d . U P B 1
C51A C 0.7659(13) 1.0046(9) 0.0770(5) 0.068(2) Uani 0.408(7) 1 d . U P B 1
C52A C 0.805(3) 1.068(2) 0.0787(13) 0.067(3) Uani 0.408(7) 1 d . U P B 1
H52A H 0.802028 1.083695 0.112144 0.080 Uiso 0.408(7) 1 calc R U P B 1
C53A C 0.851(4) 1.109(3) 0.0283(14) 0.067(4) Uani 0.408(7) 1 d . U P B 1
C54A C 0.872(5) 1.084(3) -0.016(2) 0.068(4) Uani 0.408(7) 1 d . U P B 1
C55A C 0.887(4) 1.089(3) -0.0760(14) 0.070(6) Uani 0.408(7) 1 d . U P B 1
H55A H 0.820781 1.119352 -0.090930 0.104 Uiso 0.408(7) 1 calc R U P B 1
H55B H 0.889444 1.037355 -0.082102 0.104 Uiso 0.408(7) 1 calc R U P B 1
H55C H 0.959025 1.113590 -0.095022 0.104 Uiso 0.408(7) 1 calc R U P B 1
C56A C 0.866(2) 1.2490(17) -0.0238(13) 0.162(5) Uani 0.408(7) 1 d DG U P B 1
C57A C 0.934(2) 1.3088(12) -0.0219(10) 0.163(5) Uani 0.408(7) 1 d DG U P B 1
C58A C 1.009(2) 1.2778(12) 0.0169(9) 0.164(5) Uani 0.408(7) 1 d DG U P B 1
C59A C 0.988(2) 1.1989(11) 0.0391(10) 0.161(5) Uani 0.408(7) 1 d DG U P B 1
C60A C 0.899(3) 1.1811(14) 0.0140(13) 0.161(5) Uani 0.408(7) 1 d DG U P B 1
F13A F 1.007(3) 1.3200(16) -0.0749(10) 0.162(7) Uani 0.408(7) 1 d D U P B 1
F14A F 0.890(3) 1.3774(15) -0.0157(13) 0.169(7) Uani 0.408(7) 1 d D U P B 1
F15A F 0.950(3) 1.3074(16) 0.0655(11) 0.168(7) Uani 0.408(7) 1 d D U P B 1
F16A F 1.110(2) 1.3080(16) 0.0119(13) 0.167(7) Uani 0.408(7) 1 d D U P B 1
F17A F 0.992(3) 1.1720(16) 0.0912(9) 0.152(6) Uani 0.408(7) 1 d D U P B 1
F18A F 1.091(3) 1.1647(16) 0.0150(12) 0.165(7) Uani 0.408(7) 1 d D U P B 1
C61A C 0.755(3) 1.269(3) -0.050(2) 0.163(5) Uani 0.408(7) 1 d D U P B 1
C62A C 0.744(4) 1.312(3) -0.1066(19) 0.163(6) Uani 0.408(7) 1 d D U P B 1
H62A H 0.809636 1.336659 -0.130421 0.195 Uiso 0.408(7) 1 calc R U P B 1
C63A C 0.647(4) 1.318(3) -0.1245(13) 0.163(5) Uani 0.408(7) 1 d D U P B 1
S6A S 0.550(2) 1.2727(10) -0.0648(8) 0.167(5) Uani 0.408(7) 1 d D U P B 1
C64A C 0.650(4) 1.244(3) -0.0212(15) 0.165(5) Uani 0.408(7) 1 d D U P B 1
C65A C 0.607(5) 1.353(3) -0.1814(15) 0.147(7) Uani 0.408(7) 1 d D U P B 1
H65A H 0.666170 1.386012 -0.206396 0.220 Uiso 0.408(7) 1 calc R U P B 1
H65B H 0.533483 1.383611 -0.175696 0.220 Uiso 0.408(7) 1 calc R U P B 1
H65C H 0.594612 1.311757 -0.198112 0.220 Uiso 0.408(7) 1 calc R U P B 1
C66A C 0.576(6) 1.195(3) 0.032(2) 0.167(8) Uani 0.408(7) 1 d D U P B 1
H66A H 0.627436 1.160685 0.054393 0.251 Uiso 0.408(7) 1 calc R U P B 1
H66B H 0.523944 1.164942 0.020347 0.251 Uiso 0.408(7) 1 calc R U P B 1
H66C H 0.529746 1.229115 0.053105 0.251 Uiso 0.408(7) 1 calc R U P B 1
S5B S 0.8469(8) 0.9857(6) 0.0182(4) 0.074(2) Uani 0.592(7) 1 d . U P B 2
C51B C 0.7659(13) 1.0046(9) 0.0770(5) 0.068(2) Uani 0.592(7) 1 d . U P B 2
C52B C 0.751(2) 1.0847(16) 0.0665(10) 0.070(3) Uani 0.592(7) 1 d . U P B 2
H52B H 0.701781 1.111080 0.091012 0.084 Uiso 0.592(7) 1 calc R U P B 2
C53B C 0.814(3) 1.1201(19) 0.0174(11) 0.071(3) Uani 0.592(7) 1 d . U P B 2
C54B C 0.853(4) 1.069(2) -0.0148(16) 0.072(3) Uani 0.592(7) 1 d . U P B 2
C55B C 0.938(3) 1.1028(18) -0.0733(11) 0.075(5) Uani 0.592(7) 1 d . U P B 2
H55D H 0.907506 1.153509 -0.091423 0.112 Uiso 0.592(7) 1 calc R U P B 2
H55E H 0.942341 1.068002 -0.097776 0.112 Uiso 0.592(7) 1 calc R U P B 2
H55F H 1.016178 1.107132 -0.066114 0.112 Uiso 0.592(7) 1 calc R U P B 2
C56B C 0.8050(19) 1.2051(9) -0.0068(9) 0.134(4) Uani 0.592(7) 1 d DG U P B 2
C57B C 0.6998(15) 1.2492(10) -0.0145(8) 0.136(4) Uani 0.592(7) 1 d DG U P B 2
C58B C 0.7278(14) 1.3266(9) -0.0390(8) 0.140(4) Uani 0.592(7) 1 d DG U P B 2
C59B C 0.8503(15) 1.3303(10) -0.0463(8) 0.136(4) Uani 0.592(7) 1 d DG U P B 2
C60B C 0.8980(14) 1.2552(12) -0.0264(10) 0.133(4) Uani 0.592(7) 1 d DG U P B 2
F13B F 0.6104(18) 1.2300(12) 0.0285(8) 0.139(5) Uani 0.592(7) 1 d D U P B 2
F14B F 0.6635(19) 1.2297(11) -0.0599(8) 0.129(5) Uani 0.592(7) 1 d D U P B 2
F15B F 0.6961(19) 1.3610(11) 0.0098(8) 0.147(5) Uani 0.592(7) 1 d D U P B 2
F16B F 0.6634(18) 1.3750(12) -0.0716(8) 0.157(6) Uani 0.592(7) 1 d D U P B 2
F17B F 0.898(2) 1.3899(11) -0.0437(8) 0.139(5) Uani 0.592(7) 1 d D U P B 2
F18B F 0.8704(19) 1.3442(11) -0.1058(7) 0.139(5) Uani 0.592(7) 1 d D U P B 2
C61B C 1.018(2) 1.244(2) -0.0202(13) 0.131(4) Uani 0.592(7) 1 d D U P B 2
C62B C 1.111(3) 1.2838(19) -0.0597(12) 0.130(4) Uani 0.592(7) 1 d D U P B 2
H62B H 1.096884 1.314986 -0.094663 0.156 Uiso 0.592(7) 1 calc R U P B 2
C63B C 1.212(3) 1.2769(19) -0.0471(11) 0.132(4) Uani 0.592(7) 1 d D U P B 2
S6B S 1.2030(10) 1.2131(6) 0.0194(4) 0.134(3) Uani 0.592(7) 1 d D U P B 2
C64B C 1.054(2) 1.2057(19) 0.0277(12) 0.132(4) Uani 0.592(7) 1 d D U P B 2
C65B C 1.318(2) 1.3200(19) -0.0847(16) 0.146(17) Uani 0.592(7) 1 d D . P B 2
H65D H 1.353884 1.291941 -0.112633 0.219 Uiso 0.592(7) 1 calc R U P B 2
H65E H 1.374611 1.323854 -0.061767 0.219 Uiso 0.592(7) 1 calc R U P B 2
H65F H 1.291526 1.371586 -0.103513 0.219 Uiso 0.592(7) 1 calc R U P B 2
C66B C 1.025(5) 1.1364(18) 0.0780(14) 0.152(6) Uani 0.592(7) 1 d D . P B 2
H66D H 0.956031 1.150154 0.103239 0.228 Uiso 0.592(7) 1 calc R U P B 2
H66E H 1.090597 1.122400 0.097868 0.228 Uiso 0.592(7) 1 calc R U P B 2
H66F H 1.008187 1.092821 0.064653 0.228 Uiso 0.592(7) 1 calc R U P B 2



#------------------------------------------------------------------------------#
#                              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 O11 1.654(6) . ?
Mo1 O10 1.821(5) . ?
Mo1 O17 1.829(6) . ?
Mo1 O28 1.963(6) . ?
Mo1 O5 1.965(5) . ?
Mo1 O4 2.389(5) . ?
Mo2 O12 1.669(5) . ?
Mo2 O23 1.805(6) . ?
Mo2 O5 1.837(5) . ?
Mo2 O6 1.962(5) . ?
Mo2 O18 1.990(5) . ?
Mo2 O4 2.426(5) . ?
Mo3 O13 1.657(5) . ?
Mo3 O6 1.810(5) . ?
Mo3 O19 1.830(5) . ?
Mo3 O24 1.971(6) . ?
Mo3 O7 1.979(5) . ?
Mo3 O3 2.420(5) . ?
Mo4 O14 1.663(5) . ?
Mo4 O25 1.800(6) . ?
Mo4 O7 1.833(5) . ?
Mo4 O8 1.973(5) . ?
Mo4 O20 1.981(5) . ?
Mo4 O3 2.393(5) . ?
Mo5 O15 1.664(6) . ?
Mo5 O8 1.818(5) . ?
Mo5 O21 1.822(6) . ?
Mo5 O9 1.966(6) . ?
Mo5 O26 1.976(6) . ?
Mo5 O1 2.411(5) . ?
Mo6 O16 1.654(6) . ?
Mo6 O27 1.811(6) . ?
Mo6 O9 1.838(5) . ?
Mo6 O10 1.966(5) . ?
Mo6 O22 1.983(5) . ?
Mo6 O1 2.387(5) . ?
Mo7 O36 1.670(6) . ?
Mo7 O30 1.810(5) . ?
Mo7 O18 1.830(5) . ?
Mo7 O17 1.959(5) . ?
Mo7 O29 1.980(5) . ?
Mo7 O4 2.397(5) . ?
Mo8 O37 1.650(6) . ?
Mo8 O31 1.808(5) . ?
Mo8 O20 1.836(5) . ?
Mo8 O30 1.967(5) . ?
Mo8 O19 1.978(5) . ?
Mo8 O3 2.394(5) . ?
Mo9 O35 1.660(5) . ?
Mo9 O29 1.812(5) . ?
Mo9 O22 1.828(5) . ?
Mo9 O31 1.971(5) . ?
Mo9 O21 1.992(5) . ?
Mo9 O1 2.425(5) . ?
Mo10 O38 1.675(6) . ?
Mo10 O24 1.805(6) . ?
Mo10 O33 1.809(6) . ?
Mo10 O32 1.968(6) . ?
Mo10 O23 1.985(6) . ?
Mo10 O2 2.427(5) . ?
Mo11 O39 1.664(6) . ?
Mo11 O26 1.816(6) . ?
Mo11 O34 1.832(6) . ?
Mo11 O25 1.963(6) . ?
Mo11 O33 2.001(6) . ?
Mo11 O2 2.398(5) . ?
Mo12 O40 1.652(6) . ?
Mo12 O28 1.810(6) . ?
Mo12 O32 1.831(6) . ?
Mo12 O34 1.967(6) . ?
Mo12 O27 1.999(6) . ?
Mo12 O2 2.385(5) . ?
P1 O3 1.511(5) . ?
P1 O1 1.516(5) . ?
P1 O4 1.519(5) . ?
P1 O2 1.520(5) . ?
S1 C10 1.691(8) . ?
S1 C7 1.722(7) . ?
S2 C19 1.709(11) . ?
S2 C20 1.719(10) . ?
N1 C6 1.331(11) . ?
N1 C2 1.342(10) . ?
N1 C1 1.467(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.356(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(10) . ?
C4 C7 1.443(11) . ?
C5 C6 1.356(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.346(11) . ?
C8 C9 1.406(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.352(11) . ?
C9 C12 1.435(11) . ?
C10 C11 1.493(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C16 1.374(9) . ?
C12 C13 1.453(9) . ?
C13 F2 1.355(9) . ?
C13 F1 1.361(9) . ?
C13 C14 1.464(10) . ?
C14 F4 1.339(10) . ?
C14 F3 1.378(10) . ?
C14 C15 1.463(10) . ?
C15 F5 1.327(9) . ?
C15 F6 1.350(10) . ?
C15 C16 1.475(9) . ?
C16 C17 1.455(10) . ?
C17 C20 1.362(12) . ?
C17 C18 1.416(12) . ?
C18 C19 1.340(13) . ?
C18 H18 0.9500 . ?
C19 C21 1.509(15) . ?
C20 C22 1.461(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S3 C30 1.669(17) . ?
S3 C29 1.712(11) . ?
C34A C38A 1.4200 . ?
C34A C35A 1.4200 . ?
C34A C31 1.46(2) . ?
C35A F8A 1.354(13) . ?
C35A C36A 1.4200 . ?
C35A F7A 1.436(15) . ?
C36A F10A 1.386(15) . ?
C36A F9A 1.399(14) . ?
C36A C37A 1.4200 . ?
C37A F12A 1.335(14) . ?
C37A F11A 1.378(15) . ?
C37A C38A 1.4200 . ?
C38A C39 1.398(18) . ?
C34B C38B 1.4200 . ?
C34B C35B 1.4200 . ?
C34B C31 1.66(3) . ?
C35B F7B 1.375(16) . ?
C35B F8B 1.385(16) . ?
C35B C36B 1.4200 . ?
C36B F10B 1.344(16) . ?
C36B C37B 1.4200 . ?
C36B F9B 1.457(17) . ?
C37B F11B 1.343(16) . ?
C37B F12B 1.359(16) . ?
C37B C38B 1.4200 . ?
C38B C39 1.50(3) . ?
N2 C28 1.324(13) . ?
N2 C24 1.337(11) . ?
N2 C23 1.482(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.351(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(13) . ?
C26 C29 1.458(14) . ?
C27 C28 1.332(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C32 1.334(17) . ?
C30 C31 1.37(2) . ?
C30 C33 1.463(18) . ?
C31 C32 1.420(17) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 C42 1.363(17) . ?
C39 C40 1.441(18) . ?
C40 C41 1.27(2) . ?
C40 H40 0.9500 . ?
C41 C44 1.50(2) . ?
C41 S4 1.75(2) . ?
S4 C42 1.716(13) . ?
C42 C43 1.455(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N3 C46 1.324(15) . ?
N3 C50 1.335(15) . ?
N3 C45 1.422(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.325(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.350(17) . ?
C48 C51B 1.458(17) . ?
C48 C51A 1.458(17) . ?
C49 C50 1.356(17) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
N4 C67 1.120(13) . ?
C67 C68 1.438(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
S5A C51A 1.673(17) . ?
S5A C54A 2.05(5) . ?
C51A C52A 1.29(4) . ?
C52A C53A 1.34(5) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.29(7) . ?
C53A C60A 1.40(5) . ?
C54A C55A 1.47(7) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A C60A 1.4200 . ?
C56A C57A 1.4200 . ?
C56A C61A 1.55(4) . ?
C57A F14A 1.332(16) . ?
C57A C58A 1.4200 . ?
C57A F13A 1.421(17) . ?
C58A F16A 1.318(16) . ?
C58A C59A 1.4200 . ?
C58A F15A 1.487(17) . ?
C59A F17A 1.284(16) . ?
C59A F18A 1.402(17) . ?
C59A C60A 1.4200 . ?
C61A C64A 1.36(2) . ?
C61A C62A 1.45(2) . ?
C62A C63A 1.29(3) . ?
C62A H62A 0.9500 . ?
C63A C65A 1.552(4) . ?
C63A S6A 1.77(2) . ?
S6A C64A 1.71(2) . ?
C64A C66A 1.551(4) . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
S5B C54B 1.53(4) . ?
S5B C51B 1.697(15) . ?
C51B C52B 1.40(3) . ?
C52B C53B 1.35(4) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.37(5) . ?
C53B C56B 1.50(3) . ?
C54B C55B 1.62(5) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B C60B 1.4200 . ?
C56B C57B 1.4200 . ?
C57B F13B 1.357(15) . ?
C57B C58B 1.4200 . ?
C57B F14B 1.427(15) . ?
C58B F16B 1.323(15) . ?
C58B C59B 1.4200 . ?
C58B F15B 1.485(16) . ?
C59B F17B 1.283(14) . ?
C59B C60B 1.4200 . ?
C59B F18B 1.432(16) . ?
C60B C61B 1.43(3) . ?
C61B C64B 1.35(2) . ?
C61B C62B 1.45(2) . ?
C62B C63B 1.27(3) . ?
C62B H62B 0.9500 . ?
C63B C65B 1.551(4) . ?
C63B S6B 1.76(2) . ?
S6B C64B 1.73(2) . ?
C64B C66B 1.549(4) . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 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
O11 Mo1 O10 103.7(3) . . ?
O11 Mo1 O17 101.8(3) . . ?
O10 Mo1 O17 95.9(2) . . ?
O11 Mo1 O28 101.6(3) . . ?
O10 Mo1 O28 85.0(2) . . ?
O17 Mo1 O28 155.7(2) . . ?
O11 Mo1 O5 99.2(3) . . ?
O10 Mo1 O5 155.4(2) . . ?
O17 Mo1 O5 87.8(2) . . ?
O28 Mo1 O5 81.9(2) . . ?
O11 Mo1 O4 171.1(2) . . ?
O10 Mo1 O4 84.9(2) . . ?
O17 Mo1 O4 74.7(2) . . ?
O28 Mo1 O4 81.2(2) . . ?
O5 Mo1 O4 72.64(19) . . ?
O12 Mo2 O23 103.4(3) . . ?
O12 Mo2 O5 102.2(3) . . ?
O23 Mo2 O5 96.7(2) . . ?
O12 Mo2 O6 101.5(3) . . ?
O23 Mo2 O6 85.6(2) . . ?
O5 Mo2 O6 154.9(2) . . ?
O12 Mo2 O18 100.2(3) . . ?
O23 Mo2 O18 154.9(2) . . ?
O5 Mo2 O18 86.3(2) . . ?
O6 Mo2 O18 81.5(2) . . ?
O12 Mo2 O4 170.4(2) . . ?
O23 Mo2 O4 85.8(2) . . ?
O5 Mo2 O4 73.8(2) . . ?
O6 Mo2 O4 81.48(19) . . ?
O18 Mo2 O4 71.1(2) . . ?
O13 Mo3 O6 103.1(3) . . ?
O13 Mo3 O19 102.5(3) . . ?
O6 Mo3 O19 96.3(2) . . ?
O13 Mo3 O24 101.4(3) . . ?
O6 Mo3 O24 85.9(2) . . ?
O19 Mo3 O24 154.8(2) . . ?
O13 Mo3 O7 100.0(3) . . ?
O6 Mo3 O7 155.4(2) . . ?
O19 Mo3 O7 86.8(2) . . ?
O24 Mo3 O7 81.3(2) . . ?
O13 Mo3 O3 170.2(2) . . ?
O6 Mo3 O3 86.5(2) . . ?
O19 Mo3 O3 73.7(2) . . ?
O24 Mo3 O3 81.5(2) . . ?
O7 Mo3 O3 70.97(19) . . ?
O14 Mo4 O25 103.8(3) . . ?
O14 Mo4 O7 102.4(3) . . ?
O25 Mo4 O7 96.3(3) . . ?
O14 Mo4 O8 101.1(2) . . ?
O25 Mo4 O8 86.6(2) . . ?
O7 Mo4 O8 154.8(2) . . ?
O14 Mo4 O20 98.2(2) . . ?
O25 Mo4 O20 156.7(2) . . ?
O7 Mo4 O20 86.3(2) . . ?
O8 Mo4 O20 81.6(2) . . ?
O14 Mo4 O3 169.7(2) . . ?
O25 Mo4 O3 86.2(2) . . ?
O7 Mo4 O3 73.9(2) . . ?
O8 Mo4 O3 81.41(19) . . ?
O20 Mo4 O3 72.24(19) . . ?
O15 Mo5 O8 104.3(3) . . ?
O15 Mo5 O21 102.3(3) . . ?
O8 Mo5 O21 96.7(2) . . ?
O15 Mo5 O9 99.2(3) . . ?
O8 Mo5 O9 154.8(2) . . ?
O21 Mo5 O9 86.9(2) . . ?
O15 Mo5 O26 101.6(3) . . ?
O8 Mo5 O26 84.3(2) . . ?
O21 Mo5 O26 155.0(2) . . ?
O9 Mo5 O26 82.2(2) . . ?
O15 Mo5 O1 170.6(2) . . ?
O8 Mo5 O1 85.0(2) . . ?
O21 Mo5 O1 75.0(2) . . ?
O9 Mo5 O1 71.8(2) . . ?
O26 Mo5 O1 80.3(2) . . ?
O16 Mo6 O27 103.8(3) . . ?
O16 Mo6 O9 102.8(3) . . ?
O27 Mo6 O9 96.5(2) . . ?
O16 Mo6 O10 101.1(3) . . ?
O27 Mo6 O10 85.2(2) . . ?
O9 Mo6 O10 154.9(2) . . ?
O16 Mo6 O22 98.3(3) . . ?
O27 Mo6 O22 156.6(2) . . ?
O9 Mo6 O22 86.2(2) . . ?
O10 Mo6 O22 82.9(2) . . ?
O16 Mo6 O1 170.5(2) . . ?
O27 Mo6 O1 85.6(2) . . ?
O9 Mo6 O1 74.4(2) . . ?
O10 Mo6 O1 80.8(2) . . ?
O22 Mo6 O1 72.66(19) . . ?
O36 Mo7 O30 103.5(3) . . ?
O36 Mo7 O18 102.5(3) . . ?
O30 Mo7 O18 96.4(2) . . ?
O36 Mo7 O17 100.0(2) . . ?
O30 Mo7 O17 154.8(2) . . ?
O18 Mo7 O17 87.2(2) . . ?
O36 Mo7 O29 100.9(3) . . ?
O30 Mo7 O29 84.4(2) . . ?
O18 Mo7 O29 155.8(2) . . ?
O17 Mo7 O29 82.4(2) . . ?
O36 Mo7 O4 171.8(2) . . ?
O30 Mo7 O4 84.5(2) . . ?
O18 Mo7 O4 74.3(2) . . ?
O17 Mo7 O4 72.4(2) . . ?
O29 Mo7 O4 81.7(2) . . ?
O37 Mo8 O31 103.0(3) . . ?
O37 Mo8 O20 102.7(2) . . ?
O31 Mo8 O20 96.2(2) . . ?
O37 Mo8 O30 101.6(2) . . ?
O31 Mo8 O30 85.2(2) . . ?
O20 Mo8 O30 154.7(2) . . ?
O37 Mo8 O19 100.1(3) . . ?
O31 Mo8 O19 155.3(2) . . ?
O20 Mo8 O19 87.1(2) . . ?
O30 Mo8 O19 81.7(2) . . ?
O37 Mo8 O3 171.6(2) . . ?
O31 Mo8 O3 85.3(2) . . ?
O20 Mo8 O3 74.5(2) . . ?
O30 Mo8 O3 80.4(2) . . ?
O19 Mo8 O3 71.9(2) . . ?
O35 Mo9 O29 103.6(3) . . ?
O35 Mo9 O22 103.2(3) . . ?
O29 Mo9 O22 96.7(2) . . ?
O35 Mo9 O31 101.6(2) . . ?
O29 Mo9 O31 86.1(2) . . ?
O22 Mo9 O31 153.6(2) . . ?
O35 Mo9 O21 99.0(3) . . ?
O29 Mo9 O21 155.9(2) . . ?
O22 Mo9 O21 86.0(2) . . ?
O31 Mo9 O21 81.3(2) . . ?
O35 Mo9 O1 170.7(2) . . ?
O29 Mo9 O1 85.7(2) . . ?
O22 Mo9 O1 74.2(2) . . ?
O31 Mo9 O1 79.88(19) . . ?
O21 Mo9 O1 71.98(19) . . ?
O38 Mo10 O24 102.9(3) . . ?
O38 Mo10 O33 102.7(3) . . ?
O24 Mo10 O33 97.4(3) . . ?
O38 Mo10 O32 100.1(3) . . ?
O24 Mo10 O32 155.0(2) . . ?
O33 Mo10 O32 86.7(3) . . ?
O38 Mo10 O23 101.5(3) . . ?
O24 Mo10 O23 84.7(2) . . ?
O33 Mo10 O23 154.5(2) . . ?
O32 Mo10 O23 81.4(2) . . ?
O38 Mo10 O2 170.7(3) . . ?
O24 Mo10 O2 86.2(2) . . ?
O33 Mo10 O2 73.8(2) . . ?
O32 Mo10 O2 71.3(2) . . ?
O23 Mo10 O2 81.04(19) . . ?
O39 Mo11 O26 104.0(3) . . ?
O39 Mo11 O34 103.1(3) . . ?
O26 Mo11 O34 96.7(3) . . ?
O39 Mo11 O25 101.4(3) . . ?
O26 Mo11 O25 85.4(2) . . ?
O34 Mo11 O25 154.0(2) . . ?
O39 Mo11 O33 99.4(3) . . ?
O26 Mo11 O33 154.8(2) . . ?
O34 Mo11 O33 86.9(3) . . ?
O25 Mo11 O33 80.9(2) . . ?
O39 Mo11 O2 170.3(3) . . ?
O26 Mo11 O2 85.6(2) . . ?
O34 Mo11 O2 73.6(2) . . ?
O25 Mo11 O2 80.8(2) . . ?
O33 Mo11 O2 71.5(2) . . ?
O40 Mo12 O28 102.8(3) . . ?
O40 Mo12 O32 103.5(3) . . ?
O28 Mo12 O32 96.9(3) . . ?
O40 Mo12 O34 99.8(3) . . ?
O28 Mo12 O34 155.3(2) . . ?
O32 Mo12 O34 87.6(3) . . ?
O40 Mo12 O27 100.4(3) . . ?
O28 Mo12 O27 85.2(2) . . ?
O32 Mo12 O27 154.9(2) . . ?
O34 Mo12 O27 80.8(2) . . ?
O40 Mo12 O2 171.3(3) . . ?
O28 Mo12 O2 86.0(2) . . ?
O32 Mo12 O2 74.4(2) . . ?
O34 Mo12 O2 71.8(2) . . ?
O27 Mo12 O2 80.9(2) . . ?
O3 P1 O1 109.7(3) . . ?
O3 P1 O4 109.0(3) . . ?
O1 P1 O4 109.6(3) . . ?
O3 P1 O2 109.5(3) . . ?
O1 P1 O2 109.3(3) . . ?
O4 P1 O2 109.7(3) . . ?
P1 O1 Mo6 126.1(3) . . ?
P1 O1 Mo5 126.4(3) . . ?
Mo6 O1 Mo5 89.14(17) . . ?
P1 O1 Mo9 125.7(3) . . ?
Mo6 O1 Mo9 88.89(17) . . ?
Mo5 O1 Mo9 88.54(17) . . ?
P1 O2 Mo12 125.9(3) . . ?
P1 O2 Mo11 125.8(3) . . ?
Mo12 O2 Mo11 89.55(19) . . ?
P1 O2 Mo10 125.6(3) . . ?
Mo12 O2 Mo10 89.05(17) . . ?
Mo11 O2 Mo10 89.24(17) . . ?
P1 O3 Mo4 125.3(3) . . ?
P1 O3 Mo8 125.9(3) . . ?
Mo4 O3 Mo8 89.42(16) . . ?
P1 O3 Mo3 125.8(3) . . ?
Mo4 O3 Mo3 89.57(16) . . ?
Mo8 O3 Mo3 89.22(17) . . ?
P1 O4 Mo1 126.0(3) . . ?
P1 O4 Mo7 126.3(3) . . ?
Mo1 O4 Mo7 88.73(17) . . ?
P1 O4 Mo2 125.7(3) . . ?
Mo1 O4 Mo2 88.81(16) . . ?
Mo7 O4 Mo2 89.42(18) . . ?
Mo2 O5 Mo1 124.7(3) . . ?
Mo3 O6 Mo2 150.8(3) . . ?
Mo4 O7 Mo3 125.5(3) . . ?
Mo5 O8 Mo4 151.5(3) . . ?
Mo6 O9 Mo5 124.5(3) . . ?
Mo1 O10 Mo6 152.6(3) . . ?
Mo1 O17 Mo7 124.1(3) . . ?
Mo7 O18 Mo2 125.2(3) . . ?
Mo3 O19 Mo8 125.1(3) . . ?
Mo8 O20 Mo4 123.8(3) . . ?
Mo5 O21 Mo9 124.4(3) . . ?
Mo9 O22 Mo6 124.2(3) . . ?
Mo2 O23 Mo10 152.0(3) . . ?
Mo10 O24 Mo3 151.8(3) . . ?
Mo4 O25 Mo11 151.0(3) . . ?
Mo11 O26 Mo5 153.0(3) . . ?
Mo6 O27 Mo12 151.0(3) . . ?
Mo12 O28 Mo1 152.3(3) . . ?
Mo9 O29 Mo7 151.5(3) . . ?
Mo7 O30 Mo8 153.6(3) . . ?
Mo8 O31 Mo9 151.8(3) . . ?
Mo12 O32 Mo10 125.2(3) . . ?
Mo10 O33 Mo11 125.5(3) . . ?
Mo11 O34 Mo12 124.9(3) . . ?
C10 S1 C7 92.6(4) . . ?
C19 S2 C20 93.4(5) . . ?
C6 N1 C2 121.3(7) . . ?
C6 N1 C1 118.5(7) . . ?
C2 N1 C1 120.2(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 119.2(7) . . ?
N1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.6(7) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 C7 122.1(7) . . ?
C5 C4 C7 120.7(7) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 120.7(7) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C4 129.4(7) . . ?
C8 C7 S1 109.5(6) . . ?
C4 C7 S1 121.1(6) . . ?
C7 C8 C9 114.3(7) . . ?
C7 C8 H8 122.8 . . ?
C9 C8 H8 122.8 . . ?
C10 C9 C8 112.0(7) . . ?
C10 C9 C12 123.8(7) . . ?
C8 C9 C12 124.2(7) . . ?
C9 C10 C11 128.6(8) . . ?
C9 C10 S1 111.6(6) . . ?
C11 C10 S1 119.8(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C9 127.0(7) . . ?
C16 C12 C13 109.9(7) . . ?
C9 C12 C13 122.9(7) . . ?
F2 C13 F1 104.0(6) . . ?
F2 C13 C12 112.8(7) . . ?
F1 C13 C12 110.7(7) . . ?
F2 C13 C14 110.9(7) . . ?
F1 C13 C14 112.7(7) . . ?
C12 C13 C14 105.9(7) . . ?
F4 C14 F3 105.6(7) . . ?
F4 C14 C15 110.6(8) . . ?
F3 C14 C15 112.5(7) . . ?
F4 C14 C13 111.1(7) . . ?
F3 C14 C13 112.4(8) . . ?
C15 C14 C13 104.8(6) . . ?
F5 C15 F6 103.3(7) . . ?
F5 C15 C14 112.3(7) . . ?
F6 C15 C14 111.4(7) . . ?
F5 C15 C16 112.2(7) . . ?
F6 C15 C16 112.2(7) . . ?
C14 C15 C16 105.6(6) . . ?
C12 C16 C17 130.4(7) . . ?
C12 C16 C15 107.6(6) . . ?
C17 C16 C15 122.0(7) . . ?
C20 C17 C18 113.2(8) . . ?
C20 C17 C16 124.9(8) . . ?
C18 C17 C16 121.8(8) . . ?
C19 C18 C17 113.8(9) . . ?
C19 C18 H18 123.1 . . ?
C17 C18 H18 123.1 . . ?
C18 C19 C21 129.4(11) . . ?
C18 C19 S2 110.3(8) . . ?
C21 C19 S2 120.3(9) . . ?
C17 C20 C22 131.4(9) . . ?
C17 C20 S2 109.3(7) . . ?
C22 C20 S2 119.3(7) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 S3 C29 93.5(8) . . ?
C38A C34A C35A 108.0 . . ?
C38A C34A C31 129.5(12) . . ?
C35A C34A C31 121.2(12) . . ?
F8A C35A C34A 120.1(12) . . ?
F8A C35A C36A 115.1(12) . . ?
C34A C35A C36A 108.0 . . ?
F8A C35A F7A 101.3(11) . . ?
C34A C35A F7A 101.9(11) . . ?
C36A C35A F7A 108.8(11) . . ?
F10A C36A F9A 101.9(13) . . ?
F10A C36A C37A 99.1(11) . . ?
F9A C36A C37A 118.7(13) . . ?
F10A C36A C35A 108.7(12) . . ?
F9A C36A C35A 118.0(13) . . ?
C37A C36A C35A 108.0 . . ?
F12A C37A F11A 97.2(13) . . ?
F12A C37A C38A 121.5(13) . . ?
F11A C37A C38A 106.3(12) . . ?
F12A C37A C36A 119.0(13) . . ?
F11A C37A C36A 101.0(12) . . ?
C38A C37A C36A 108.0 . . ?
C39 C38A C34A 127.6(13) . . ?
C39 C38A C37A 122.9(13) . . ?
C34A C38A C37A 108.0 . . ?
C38B C34B C35B 108.0 . . ?
C38B C34B C31 109.8(18) . . ?
C35B C34B C31 123.1(18) . . ?
F7B C35B F8B 102.3(18) . . ?
F7B C35B C34B 114.0(19) . . ?
F8B C35B C34B 107.8(17) . . ?
F7B C35B C36B 102.6(17) . . ?
F8B C35B C36B 122.2(19) . . ?
C34B C35B C36B 108.0 . . ?
F10B C36B C37B 122.1(18) . . ?
F10B C36B C35B 112.2(18) . . ?
C37B C36B C35B 108.0 . . ?
F10B C36B F9B 99.6(18) . . ?
C37B C36B F9B 105.1(17) . . ?
C35B C36B F9B 108.6(18) . . ?
F11B C37B F12B 100.6(17) . . ?
F11B C37B C36B 111.8(17) . . ?
F12B C37B C36B 112.4(17) . . ?
F11B C37B C38B 113.4(17) . . ?
F12B C37B C38B 110.7(17) . . ?
C36B C37B C38B 108.0 . . ?
C34B C38B C37B 108.0 . . ?
C34B C38B C39 126.4(18) . . ?
C37B C38B C39 123.3(18) . . ?
C28 N2 C24 120.3(9) . . ?
C28 N2 C23 120.3(8) . . ?
C24 N2 C23 119.4(9) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 120.3(10) . . ?
N2 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.0(9) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 116.0(9) . . ?
C25 C26 C29 120.9(9) . . ?
C27 C26 C29 123.0(10) . . ?
C28 C27 C26 122.0(10) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
N2 C28 C27 120.3(9) . . ?
N2 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C32 C29 C26 128.2(11) . . ?
C32 C29 S3 111.0(9) . . ?
C26 C29 S3 120.7(9) . . ?
C31 C30 C33 128.6(17) . . ?
C31 C30 S3 110.0(10) . . ?
C33 C30 S3 121.4(16) . . ?
C30 C31 C32 113.5(14) . . ?
C30 C31 C34A 121.4(14) . . ?
C32 C31 C34A 124.9(17) . . ?
C30 C31 C34B 141.2(16) . . ?
C32 C31 C34B 104.6(17) . . ?
C29 C32 C31 111.9(14) . . ?
C29 C32 H32 124.0 . . ?
C31 C32 H32 124.0 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C39 C38A 130.3(13) . . ?
C42 C39 C40 110.7(14) . . ?
C38A C39 C40 118.9(15) . . ?
C42 C39 C38B 127.5(15) . . ?
C40 C39 C38B 121.8(17) . . ?
C41 C40 C39 117.7(18) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C40 C41 C44 133(2) . . ?
C40 C41 S4 108.5(13) . . ?
C44 C41 S4 118.5(19) . . ?
C42 S4 C41 93.1(8) . . ?
C39 C42 C43 131.4(13) . . ?
C39 C42 S4 109.9(10) . . ?
C43 C42 S4 118.6(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 N3 C50 117.8(11) . . ?
C46 N3 C45 123.4(10) . . ?
C50 N3 C45 118.8(11) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 C47 123.9(11) . . ?
N3 C46 H46 118.0 . . ?
C47 C46 H46 118.0 . . ?
C46 C47 C48 118.9(12) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C49 C48 C47 117.6(12) . . ?
C49 C48 C51B 121.9(11) . . ?
C47 C48 C51B 120.6(12) . . ?
C49 C48 C51A 121.9(11) . . ?
C47 C48 C51A 120.6(12) . . ?
C48 C49 C50 121.0(12) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
N3 C50 C49 120.8(12) . . ?
N3 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N4 C67 C68 179.7(12) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51A S5A C54A 86.6(17) . . ?
C52A C51A C48 125.7(17) . . ?
C52A C51A S5A 116.8(17) . . ?
C48 C51A S5A 116.9(11) . . ?
C51A C52A C53A 113(3) . . ?
C51A C52A H52A 123.5 . . ?
C53A C52A H52A 123.5 . . ?
C54A C53A C52A 124(4) . . ?
C54A C53A C60A 107(4) . . ?
C52A C53A C60A 129(4) . . ?
C53A C54A C55A 156(6) . . ?
C53A C54A S5A 99(3) . . ?
C55A C54A S5A 100(3) . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C60A C56A C57A 108.0 . . ?
C60A C56A C61A 130(3) . . ?
C57A C56A C61A 120(3) . . ?
F14A C57A C56A 123.9(19) . . ?
F14A C57A C58A 109.9(18) . . ?
C56A C57A C58A 108.0 . . ?
F14A C57A F13A 107.4(18) . . ?
C56A C57A F13A 101.0(16) . . ?
C58A C57A F13A 104.7(17) . . ?
F16A C58A C59A 124.7(17) . . ?
F16A C58A C57A 120.7(17) . . ?
C59A C58A C57A 108.0 . . ?
F16A C58A F15A 96.3(17) . . ?
C59A C58A F15A 98.9(15) . . ?
C57A C58A F15A 100.9(16) . . ?
F17A C59A F18A 100.9(18) . . ?
F17A C59A C58A 116.5(17) . . ?
F18A C59A C58A 101.0(16) . . ?
F17A C59A C60A 122.0(19) . . ?
F18A C59A C60A 105.2(17) . . ?
C58A C59A C60A 108.0 . . ?
C53A C60A C56A 128(3) . . ?
C53A C60A C59A 124(3) . . ?
C56A C60A C59A 108.0 . . ?
C64A C61A C62A 111(2) . . ?
C64A C61A C56A 121(4) . . ?
C62A C61A C56A 128(4) . . ?
C63A C62A C61A 121(3) . . ?
C63A C62A H62A 119.5 . . ?
C61A C62A H62A 119.5 . . ?
C62A C63A C65A 135(4) . . ?
C62A C63A S6A 103.1(19) . . ?
C65A C63A S6A 122(3) . . ?
C64A S6A C63A 97.0(14) . . ?
C61A C64A C66A 150(4) . . ?
C61A C64A S6A 107.7(18) . . ?
C66A C64A S6A 101(4) . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C64A C66A H66A 109.5 . . ?
C64A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C64A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C54B S5B C51B 95.5(17) . . ?
C52B C51B C48 129.1(14) . . ?
C52B C51B S5B 106.0(13) . . ?
C48 C51B S5B 124.7(11) . . ?
C53B C52B C51B 112(2) . . ?
C53B C52B H52B 123.9 . . ?
C51B C52B H52B 123.9 . . ?
C52B C53B C54B 111(3) . . ?
C52B C53B C56B 123(3) . . ?
C54B C53B C56B 122(3) . . ?
C53B C54B S5B 113(3) . . ?
C53B C54B C55B 116(3) . . ?
S5B C54B C55B 127(3) . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C60B C56B C57B 108.0 . . ?
C60B C56B C53B 126.9(18) . . ?
C57B C56B C53B 125.1(18) . . ?
F13B C57B C56B 114.2(15) . . ?
F13B C57B C58B 121.8(14) . . ?
C56B C57B C58B 108.0 . . ?
F13B C57B F14B 104.3(14) . . ?
C56B C57B F14B 105.6(14) . . ?
C58B C57B F14B 100.7(12) . . ?
F16B C58B C59B 122.5(14) . . ?
F16B C58B C57B 122.6(14) . . ?
C59B C58B C57B 108.0 . . ?
F16B C58B F15B 96.9(14) . . ?
C59B C58B F15B 98.0(13) . . ?
C57B C58B F15B 101.6(12) . . ?
F17B C59B C60B 121.7(16) . . ?
F17B C59B C58B 122.1(15) . . ?
C60B C59B C58B 108.0 . . ?
F17B C59B F18B 97.0(13) . . ?
C60B C59B F18B 106.0(13) . . ?
C58B C59B F18B 96.0(12) . . ?
C56B C60B C59B 108.0 . . ?
C56B C60B C61B 130.8(19) . . ?
C59B C60B C61B 120(2) . . ?
C64B C61B C60B 124(2) . . ?
C64B C61B C62B 111(2) . . ?
C60B C61B C62B 124(3) . . ?
C63B C62B C61B 119(2) . . ?
C63B C62B H62B 120.4 . . ?
C61B C62B H62B 120.4 . . ?
C62B C63B C65B 124(3) . . ?
C62B C63B S6B 106.6(17) . . ?
C65B C63B S6B 129(3) . . ?
C64B S6B C63B 93.9(12) . . ?
C61B C64B C66B 141(3) . . ?
C61B C64B S6B 109.0(16) . . ?
C66B C64B S6B 105(3) . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C64B C66B H66D 109.5 . . ?
C64B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C64B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Mo6 -175.5(3) . . . . ?
O4 P1 O1 Mo6 64.8(4) . . . . ?
O2 P1 O1 Mo6 -55.4(4) . . . . ?
O3 P1 O1 Mo5 -54.4(4) . . . . ?
O4 P1 O1 Mo5 -174.1(3) . . . . ?
O2 P1 O1 Mo5 65.6(4) . . . . ?
O3 P1 O1 Mo9 65.0(4) . . . . ?
O4 P1 O1 Mo9 -54.8(4) . . . . ?
O2 P1 O1 Mo9 -175.0(3) . . . . ?
O3 P1 O2 Mo12 -173.8(3) . . . . ?
O1 P1 O2 Mo12 66.1(4) . . . . ?
O4 P1 O2 Mo12 -54.1(4) . . . . ?
O3 P1 O2 Mo11 65.5(4) . . . . ?
O1 P1 O2 Mo11 -54.7(4) . . . . ?
O4 P1 O2 Mo11 -174.9(3) . . . . ?
O3 P1 O2 Mo10 -54.2(4) . . . . ?
O1 P1 O2 Mo10 -174.4(3) . . . . ?
O4 P1 O2 Mo10 65.4(4) . . . . ?
O1 P1 O3 Mo4 65.4(4) . . . . ?
O4 P1 O3 Mo4 -174.6(3) . . . . ?
O2 P1 O3 Mo4 -54.5(4) . . . . ?
O1 P1 O3 Mo8 -54.5(4) . . . . ?
O4 P1 O3 Mo8 65.6(4) . . . . ?
O2 P1 O3 Mo8 -174.4(3) . . . . ?
O1 P1 O3 Mo3 -174.7(3) . . . . ?
O4 P1 O3 Mo3 -54.6(4) . . . . ?
O2 P1 O3 Mo3 65.4(4) . . . . ?
O3 P1 O4 Mo1 -175.3(3) . . . . ?
O1 P1 O4 Mo1 -55.2(4) . . . . ?
O2 P1 O4 Mo1 64.8(4) . . . . ?
O3 P1 O4 Mo7 -55.4(4) . . . . ?
O1 P1 O4 Mo7 64.7(4) . . . . ?
O2 P1 O4 Mo7 -175.3(3) . . . . ?
O3 P1 O4 Mo2 65.4(4) . . . . ?
O1 P1 O4 Mo2 -174.5(3) . . . . ?
O2 P1 O4 Mo2 -54.5(4) . . . . ?
O12 Mo2 O5 Mo1 -168.9(4) . . . . ?
O23 Mo2 O5 Mo1 85.7(4) . . . . ?
O6 Mo2 O5 Mo1 -8.3(8) . . . . ?
O18 Mo2 O5 Mo1 -69.3(4) . . . . ?
O4 Mo2 O5 Mo1 2.1(3) . . . . ?
O13 Mo3 O6 Mo2 129.8(6) . . . . ?
O19 Mo3 O6 Mo2 -125.7(6) . . . . ?
O24 Mo3 O6 Mo2 29.1(6) . . . . ?
O7 Mo3 O6 Mo2 -29.5(11) . . . . ?
O3 Mo3 O6 Mo2 -52.6(6) . . . . ?
O14 Mo4 O7 Mo3 -168.3(4) . . . . ?
O25 Mo4 O7 Mo3 86.0(4) . . . . ?
O8 Mo4 O7 Mo3 -9.4(8) . . . . ?
O20 Mo4 O7 Mo3 -70.7(4) . . . . ?
O3 Mo4 O7 Mo3 1.9(3) . . . . ?
O15 Mo5 O8 Mo4 127.9(6) . . . . ?
O21 Mo5 O8 Mo4 -127.6(6) . . . . ?
O9 Mo5 O8 Mo4 -30.6(10) . . . . ?
O26 Mo5 O8 Mo4 27.3(6) . . . . ?
O1 Mo5 O8 Mo4 -53.3(6) . . . . ?
O16 Mo6 O9 Mo5 -168.3(3) . . . . ?
O27 Mo6 O9 Mo5 86.0(4) . . . . ?
O10 Mo6 O9 Mo5 -6.6(8) . . . . ?
O22 Mo6 O9 Mo5 -70.6(3) . . . . ?
O1 Mo6 O9 Mo5 2.4(3) . . . . ?
O11 Mo1 O10 Mo6 128.2(7) . . . . ?
O17 Mo1 O10 Mo6 -128.1(7) . . . . ?
O28 Mo1 O10 Mo6 27.5(7) . . . . ?
O5 Mo1 O10 Mo6 -30.5(11) . . . . ?
O4 Mo1 O10 Mo6 -54.1(7) . . . . ?
O11 Mo1 O17 Mo7 -169.0(3) . . . . ?
O10 Mo1 O17 Mo7 85.6(3) . . . . ?
O28 Mo1 O17 Mo7 -5.3(8) . . . . ?
O5 Mo1 O17 Mo7 -70.0(3) . . . . ?
O4 Mo1 O17 Mo7 2.6(3) . . . . ?
O36 Mo7 O18 Mo2 -169.8(3) . . . . ?
O30 Mo7 O18 Mo2 84.8(3) . . . . ?
O17 Mo7 O18 Mo2 -70.1(3) . . . . ?
O29 Mo7 O18 Mo2 -5.7(7) . . . . ?
O4 Mo7 O18 Mo2 2.4(3) . . . . ?
O13 Mo3 O19 Mo8 -168.1(3) . . . . ?
O6 Mo3 O19 Mo8 86.9(3) . . . . ?
O24 Mo3 O19 Mo8 -6.9(7) . . . . ?
O7 Mo3 O19 Mo8 -68.6(3) . . . . ?
O3 Mo3 O19 Mo8 2.5(3) . . . . ?
O37 Mo8 O20 Mo4 -170.6(3) . . . . ?
O31 Mo8 O20 Mo4 84.6(3) . . . . ?
O30 Mo8 O20 Mo4 -7.3(7) . . . . ?
O19 Mo8 O20 Mo4 -70.8(3) . . . . ?
O3 Mo8 O20 Mo4 1.2(3) . . . . ?
O15 Mo5 O21 Mo9 -169.0(3) . . . . ?
O8 Mo5 O21 Mo9 84.7(3) . . . . ?
O9 Mo5 O21 Mo9 -70.3(3) . . . . ?
O26 Mo5 O21 Mo9 -6.2(8) . . . . ?
O1 Mo5 O21 Mo9 1.8(3) . . . . ?
O35 Mo9 O22 Mo6 -169.7(3) . . . . ?
O29 Mo9 O22 Mo6 84.6(3) . . . . ?
O31 Mo9 O22 Mo6 -10.1(7) . . . . ?
O21 Mo9 O22 Mo6 -71.4(3) . . . . ?
O1 Mo9 O22 Mo6 1.0(3) . . . . ?
O12 Mo2 O23 Mo10 129.5(7) . . . . ?
O5 Mo2 O23 Mo10 -126.2(7) . . . . ?
O6 Mo2 O23 Mo10 28.7(7) . . . . ?
O18 Mo2 O23 Mo10 -30.6(11) . . . . ?
O4 Mo2 O23 Mo10 -53.0(7) . . . . ?
O38 Mo10 O24 Mo3 130.3(7) . . . . ?
O33 Mo10 O24 Mo3 -124.7(7) . . . . ?
O32 Mo10 O24 Mo3 -26.5(11) . . . . ?
O23 Mo10 O24 Mo3 29.7(7) . . . . ?
O2 Mo10 O24 Mo3 -51.6(7) . . . . ?
O14 Mo4 O25 Mo11 127.3(6) . . . . ?
O7 Mo4 O25 Mo11 -128.2(6) . . . . ?
O8 Mo4 O25 Mo11 26.7(6) . . . . ?
O20 Mo4 O25 Mo11 -33.0(11) . . . . ?
O3 Mo4 O25 Mo11 -54.9(6) . . . . ?
O39 Mo11 O26 Mo5 129.1(7) . . . . ?
O34 Mo11 O26 Mo5 -125.5(7) . . . . ?
O25 Mo11 O26 Mo5 28.5(7) . . . . ?
O33 Mo11 O26 Mo5 -28.5(11) . . . . ?
O2 Mo11 O26 Mo5 -52.6(7) . . . . ?
O16 Mo6 O27 Mo12 128.4(7) . . . . ?
O9 Mo6 O27 Mo12 -126.7(7) . . . . ?
O10 Mo6 O27 Mo12 28.1(6) . . . . ?
O22 Mo6 O27 Mo12 -31.3(11) . . . . ?
O1 Mo6 O27 Mo12 -53.0(6) . . . . ?
O40 Mo12 O28 Mo1 129.0(7) . . . . ?
O32 Mo12 O28 Mo1 -125.4(7) . . . . ?
O34 Mo12 O28 Mo1 -26.1(11) . . . . ?
O27 Mo12 O28 Mo1 29.4(7) . . . . ?
O2 Mo12 O28 Mo1 -51.7(7) . . . . ?
O35 Mo9 O29 Mo7 128.8(6) . . . . ?
O22 Mo9 O29 Mo7 -125.7(6) . . . . ?
O31 Mo9 O29 Mo7 27.9(6) . . . . ?
O21 Mo9 O29 Mo7 -30.4(11) . . . . ?
O1 Mo9 O29 Mo7 -52.2(6) . . . . ?
O36 Mo7 O30 Mo8 128.2(7) . . . . ?
O18 Mo7 O30 Mo8 -127.3(7) . . . . ?
O17 Mo7 O30 Mo8 -30.2(11) . . . . ?
O29 Mo7 O30 Mo8 28.3(7) . . . . ?
O4 Mo7 O30 Mo8 -53.8(7) . . . . ?
O37 Mo8 O31 Mo9 124.3(6) . . . . ?
O20 Mo8 O31 Mo9 -131.1(6) . . . . ?
O30 Mo8 O31 Mo9 23.5(7) . . . . ?
O19 Mo8 O31 Mo9 -34.6(10) . . . . ?
O3 Mo8 O31 Mo9 -57.3(6) . . . . ?
O40 Mo12 O32 Mo10 -169.1(4) . . . . ?
O28 Mo12 O32 Mo10 85.9(4) . . . . ?
O34 Mo12 O32 Mo10 -69.7(4) . . . . ?
O27 Mo12 O32 Mo10 -7.6(8) . . . . ?
O2 Mo12 O32 Mo10 2.1(3) . . . . ?
O38 Mo10 O33 Mo11 -169.4(4) . . . . ?
O24 Mo10 O33 Mo11 85.5(4) . . . . ?
O32 Mo10 O33 Mo11 -69.7(4) . . . . ?
O23 Mo10 O33 Mo11 -7.7(8) . . . . ?
O2 Mo10 O33 Mo11 1.7(3) . . . . ?
O39 Mo11 O34 Mo12 -167.5(4) . . . . ?
O26 Mo11 O34 Mo12 86.4(4) . . . . ?
O25 Mo11 O34 Mo12 -6.9(8) . . . . ?
O33 Mo11 O34 Mo12 -68.6(4) . . . . ?
O2 Mo11 O34 Mo12 3.1(3) . . . . ?
C6 N1 C2 C3 0.9(11) . . . . ?
C1 N1 C2 C3 -179.4(7) . . . . ?
N1 C2 C3 C4 0.0(11) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C2 C3 C4 C7 -178.0(7) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C7 C4 C5 C6 176.6(7) . . . . ?
C2 N1 C6 C5 -2.3(11) . . . . ?
C1 N1 C6 C5 178.0(7) . . . . ?
C4 C5 C6 N1 2.8(11) . . . . ?
C3 C4 C7 C8 -176.7(8) . . . . ?
C5 C4 C7 C8 4.8(12) . . . . ?
C3 C4 C7 S1 5.5(10) . . . . ?
C5 C4 C7 S1 -173.0(6) . . . . ?
C10 S1 C7 C8 -1.8(6) . . . . ?
C10 S1 C7 C4 176.4(6) . . . . ?
C4 C7 C8 C9 -176.4(7) . . . . ?
S1 C7 C8 C9 1.6(8) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C7 C8 C9 C12 -179.5(7) . . . . ?
C8 C9 C10 C11 178.9(8) . . . . ?
C12 C9 C10 C11 -2.1(13) . . . . ?
C8 C9 C10 S1 -0.9(9) . . . . ?
C12 C9 C10 S1 178.1(6) . . . . ?
C7 S1 C10 C9 1.6(6) . . . . ?
C7 S1 C10 C11 -178.3(7) . . . . ?
C10 C9 C12 C16 52.4(13) . . . . ?
C8 C9 C12 C16 -128.7(9) . . . . ?
C10 C9 C12 C13 -122.1(9) . . . . ?
C8 C9 C12 C13 56.7(12) . . . . ?
C16 C12 C13 F2 132.5(8) . . . . ?
C9 C12 C13 F2 -52.2(11) . . . . ?
C16 C12 C13 F1 -111.5(8) . . . . ?
C9 C12 C13 F1 63.9(10) . . . . ?
C16 C12 C13 C14 10.9(9) . . . . ?
C9 C12 C13 C14 -173.7(7) . . . . ?
F2 C13 C14 F4 -25.2(10) . . . . ?
F1 C13 C14 F4 -141.4(7) . . . . ?
C12 C13 C14 F4 97.5(8) . . . . ?
F2 C13 C14 F3 92.8(9) . . . . ?
F1 C13 C14 F3 -23.4(10) . . . . ?
C12 C13 C14 F3 -144.5(7) . . . . ?
F2 C13 C14 C15 -144.7(7) . . . . ?
F1 C13 C14 C15 99.1(8) . . . . ?
C12 C13 C14 C15 -22.0(9) . . . . ?
F4 C14 C15 F5 142.5(7) . . . . ?
F3 C14 C15 F5 24.7(10) . . . . ?
C13 C14 C15 F5 -97.7(8) . . . . ?
F4 C14 C15 F6 27.1(10) . . . . ?
F3 C14 C15 F6 -90.7(9) . . . . ?
C13 C14 C15 F6 146.9(7) . . . . ?
F4 C14 C15 C16 -95.0(8) . . . . ?
F3 C14 C15 C16 147.2(8) . . . . ?
C13 C14 C15 C16 24.8(9) . . . . ?
C9 C12 C16 C17 7.9(14) . . . . ?
C13 C12 C16 C17 -176.9(8) . . . . ?
C9 C12 C16 C15 -170.3(8) . . . . ?
C13 C12 C16 C15 4.8(9) . . . . ?
F5 C15 C16 C12 103.9(8) . . . . ?
F6 C15 C16 C12 -140.2(7) . . . . ?
C14 C15 C16 C12 -18.7(9) . . . . ?
F5 C15 C16 C17 -74.5(10) . . . . ?
F6 C15 C16 C17 41.3(10) . . . . ?
C14 C15 C16 C17 162.9(8) . . . . ?
C12 C16 C17 C20 43.4(14) . . . . ?
C15 C16 C17 C20 -138.5(9) . . . . ?
C12 C16 C17 C18 -140.4(10) . . . . ?
C15 C16 C17 C18 37.7(12) . . . . ?
C20 C17 C18 C19 -0.8(13) . . . . ?
C16 C17 C18 C19 -177.4(9) . . . . ?
C17 C18 C19 C21 179.4(12) . . . . ?
C17 C18 C19 S2 0.7(12) . . . . ?
C20 S2 C19 C18 -0.4(9) . . . . ?
C20 S2 C19 C21 -179.2(10) . . . . ?
C18 C17 C20 C22 -177.8(10) . . . . ?
C16 C17 C20 C22 -1.3(17) . . . . ?
C18 C17 C20 S2 0.5(10) . . . . ?
C16 C17 C20 S2 176.9(7) . . . . ?
C19 S2 C20 C17 0.0(8) . . . . ?
C19 S2 C20 C22 178.5(9) . . . . ?
C38A C34A C35A F8A 134.7(15) . . . . ?
C31 C34A C35A F8A -33.7(19) . . . . ?
C38A C34A C35A C36A 0.0 . . . . ?
C31 C34A C35A C36A -168.4(17) . . . . ?
C38A C34A C35A F7A -114.6(12) . . . . ?
C31 C34A C35A F7A 77.0(17) . . . . ?
F8A C35A C36A F10A -30.7(14) . . . . ?
C34A C35A C36A F10A 106.6(12) . . . . ?
F7A C35A C36A F10A -143.5(14) . . . . ?
F8A C35A C36A F9A 84.6(18) . . . . ?
C34A C35A C36A F9A -138.1(17) . . . . ?
F7A C35A C36A F9A -28.2(17) . . . . ?
F8A C35A C36A C37A -137.2(14) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
F7A C35A C36A C37A 109.9(12) . . . . ?
F10A C36A C37A F12A 30.8(16) . . . . ?
F9A C36A C37A F12A -78(2) . . . . ?
C35A C36A C37A F12A 143.9(17) . . . . ?
F10A C36A C37A F11A 135.5(15) . . . . ?
F9A C36A C37A F11A 26.4(18) . . . . ?
C35A C36A C37A F11A -111.3(13) . . . . ?
F10A C36A C37A C38A -113.2(12) . . . . ?
F9A C36A C37A C38A 137.8(17) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C35A C34A C38A C39 -166(2) . . . . ?
C31 C34A C38A C39 1(2) . . . . ?
C35A C34A C38A C37A 0.0 . . . . ?
C31 C34A C38A C37A 167(2) . . . . ?
F12A C37A C38A C39 24(2) . . . . ?
F11A C37A C38A C39 -85.4(18) . . . . ?
C36A C37A C38A C39 166.9(18) . . . . ?
F12A C37A C38A C34A -142.9(18) . . . . ?
F11A C37A C38A C34A 107.7(13) . . . . ?
C36A C37A C38A C34A 0.0 . . . . ?
C38B C34B C35B F7B -113(2) . . . . ?
C31 C34B C35B F7B 16(3) . . . . ?
C38B C34B C35B F8B 134(2) . . . . ?
C31 C34B C35B F8B -97(3) . . . . ?
C38B C34B C35B C36B 0.0 . . . . ?
C31 C34B C35B C36B 130(2) . . . . ?
F7B C35B C36B F10B -102(3) . . . . ?
F8B C35B C36B F10B 12(3) . . . . ?
C34B C35B C36B F10B 137(2) . . . . ?
F7B C35B C36B C37B 121(2) . . . . ?
F8B C35B C36B C37B -126(2) . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
F7B C35B C36B F9B 7(2) . . . . ?
F8B C35B C36B F9B 121(3) . . . . ?
C34B C35B C36B F9B -113(2) . . . . ?
F10B C36B C37B F11B 102(3) . . . . ?
C35B C36B C37B F11B -125(2) . . . . ?
F9B C36B C37B F11B -10(3) . . . . ?
F10B C36B C37B F12B -10(3) . . . . ?
C35B C36B C37B F12B 122(2) . . . . ?
F9B C36B C37B F12B -122(3) . . . . ?
F10B C36B C37B C38B -132(3) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
F9B C36B C37B C38B 116(2) . . . . ?
C35B C34B C38B C37B 0.0 . . . . ?
C31 C34B C38B C37B -137(2) . . . . ?
C35B C34B C38B C39 -163(3) . . . . ?
C31 C34B C38B C39 60(2) . . . . ?
F11B C37B C38B C34B 124(2) . . . . ?
F12B C37B C38B C34B -123(2) . . . . ?
C36B C37B C38B C34B 0.0 . . . . ?
F11B C37B C38B C39 -72(3) . . . . ?
F12B C37B C38B C39 40(3) . . . . ?
C36B C37B C38B C39 164(3) . . . . ?
C28 N2 C24 C25 2.6(12) . . . . ?
C23 N2 C24 C25 -176.2(7) . . . . ?
N2 C24 C25 C26 -1.1(13) . . . . ?
C24 C25 C26 C27 0.0(12) . . . . ?
C24 C25 C26 C29 -179.8(8) . . . . ?
C25 C26 C27 C28 -0.5(13) . . . . ?
C29 C26 C27 C28 179.3(9) . . . . ?
C24 N2 C28 C27 -3.0(13) . . . . ?
C23 N2 C28 C27 175.8(8) . . . . ?
C26 C27 C28 N2 2.0(14) . . . . ?
C25 C26 C29 C32 163.8(10) . . . . ?
C27 C26 C29 C32 -16.0(15) . . . . ?
C25 C26 C29 S3 -14.4(11) . . . . ?
C27 C26 C29 S3 165.9(7) . . . . ?
C30 S3 C29 C32 -0.1(9) . . . . ?
C30 S3 C29 C26 178.3(8) . . . . ?
C29 S3 C30 C31 -1.2(10) . . . . ?
C29 S3 C30 C33 -179.9(12) . . . . ?
C33 C30 C31 C32 -179.2(13) . . . . ?
S3 C30 C31 C32 2.2(15) . . . . ?
C33 C30 C31 C34A -5(2) . . . . ?
S3 C30 C31 C34A 176.9(11) . . . . ?
C33 C30 C31 C34B 12(3) . . . . ?
S3 C30 C31 C34B -166(2) . . . . ?
C38A C34A C31 C30 62(2) . . . . ?
C35A C34A C31 C30 -132.4(13) . . . . ?
C38A C34A C31 C32 -124.0(15) . . . . ?
C35A C34A C31 C32 42(2) . . . . ?
C38B C34B C31 C30 9(3) . . . . ?
C35B C34B C31 C30 -120(2) . . . . ?
C38B C34B C31 C32 -160.1(12) . . . . ?
C35B C34B C31 C32 71.1(19) . . . . ?
C26 C29 C32 C31 -176.9(10) . . . . ?
S3 C29 C32 C31 1.4(13) . . . . ?
C30 C31 C32 C29 -2.4(16) . . . . ?
C34A C31 C32 C29 -176.9(13) . . . . ?
C34B C31 C32 C29 170.1(14) . . . . ?
C34A C38A C39 C42 38(3) . . . . ?
C37A C38A C39 C42 -126.6(18) . . . . ?
C34A C38A C39 C40 -145.9(15) . . . . ?
C37A C38A C39 C40 50(2) . . . . ?
C34B C38B C39 C42 6(3) . . . . ?
C37B C38B C39 C42 -155.0(19) . . . . ?
C34B C38B C39 C40 -177.5(17) . . . . ?
C37B C38B C39 C40 22(3) . . . . ?
C42 C39 C40 C41 -3(2) . . . . ?
C38A C39 C40 C41 180.0(18) . . . . ?
C38B C39 C40 C41 180(2) . . . . ?
C39 C40 C41 C44 -180(2) . . . . ?
C39 C40 C41 S4 3(2) . . . . ?
C40 C41 S4 C42 -1.8(15) . . . . ?
C44 C41 S4 C42 -179.6(16) . . . . ?
C38A C39 C42 C43 1(3) . . . . ?
C40 C39 C42 C43 -175.4(17) . . . . ?
C38B C39 C42 C43 2(3) . . . . ?
C38A C39 C42 S4 178.0(16) . . . . ?
C40 C39 C42 S4 1.2(18) . . . . ?
C38B C39 C42 S4 178(2) . . . . ?
C41 S4 C42 C39 0.2(13) . . . . ?
C41 S4 C42 C43 177.3(14) . . . . ?
C50 N3 C46 C47 0.3(18) . . . . ?
C45 N3 C46 C47 -178.0(12) . . . . ?
N3 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 -3.6(19) . . . . ?
C46 C47 C48 C51B 176.2(13) . . . . ?
C46 C47 C48 C51A 176.2(13) . . . . ?
C47 C48 C49 C50 3.1(19) . . . . ?
C51B C48 C49 C50 -176.7(13) . . . . ?
C51A C48 C49 C50 -176.7(13) . . . . ?
C46 N3 C50 C49 -0.9(17) . . . . ?
C45 N3 C50 C49 177.5(11) . . . . ?
C48 C49 C50 N3 -0.9(19) . . . . ?
C49 C48 C51A C52A -155(3) . . . . ?
C47 C48 C51A C52A 26(3) . . . . ?
C49 C48 C51A S5A 16.3(19) . . . . ?
C47 C48 C51A S5A -163.5(12) . . . . ?
C54A S5A C51A C52A -2(3) . . . . ?
C54A S5A C51A C48 -174(2) . . . . ?
C48 C51A C52A C53A 178(3) . . . . ?
S5A C51A C52A C53A 7(4) . . . . ?
C51A C52A C53A C54A -11(7) . . . . ?
C51A C52A C53A C60A 178(4) . . . . ?
C52A C53A C54A C55A 151(10) . . . . ?
C60A C53A C54A C55A -37(14) . . . . ?
C52A C53A C54A S5A 8(6) . . . . ?
C60A C53A C54A S5A -179(3) . . . . ?
C60A C56A C57A F14A -131(2) . . . . ?
C61A C56A C57A F14A 34(4) . . . . ?
C60A C56A C57A C58A 0.0 . . . . ?
C61A C56A C57A C58A 164(3) . . . . ?
C60A C56A C57A F13A 109.6(17) . . . . ?
C61A C56A C57A F13A -86(4) . . . . ?
F14A C57A C58A F16A -69(3) . . . . ?
C56A C57A C58A F16A 153(2) . . . . ?
F13A C57A C58A F16A 46(3) . . . . ?
F14A C57A C58A C59A 138(2) . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
F13A C57A C58A C59A -107.1(16) . . . . ?
F14A C57A C58A F15A 35(2) . . . . ?
C56A C57A C58A F15A -103.1(16) . . . . ?
F13A C57A C58A F15A 150(2) . . . . ?
F16A C58A C59A F17A 67(3) . . . . ?
C57A C58A C59A F17A -142(2) . . . . ?
F15A C58A C59A F17A -37(3) . . . . ?
F16A C58A C59A F18A -41(3) . . . . ?
C57A C58A C59A F18A 110.1(18) . . . . ?
F15A C58A C59A F18A -145(2) . . . . ?
F16A C58A C59A C60A -151(3) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
F15A C58A C59A C60A 104.6(17) . . . . ?
C54A C53A C60A C56A 66(5) . . . . ?
C52A C53A C60A C56A -122(4) . . . . ?
C54A C53A C60A C59A -119(4) . . . . ?
C52A C53A C60A C59A 53(6) . . . . ?
C57A C56A C60A C53A 176(4) . . . . ?
C61A C56A C60A C53A 14(4) . . . . ?
C57A C56A C60A C59A 0.0 . . . . ?
C61A C56A C60A C59A -162(4) . . . . ?
F17A C59A C60A C53A -37(4) . . . . ?
F18A C59A C60A C53A 77(3) . . . . ?
C58A C59A C60A C53A -176(3) . . . . ?
F17A C59A C60A C56A 139(2) . . . . ?
F18A C59A C60A C56A -107.2(17) . . . . ?
C58A C59A C60A C56A 0.0 . . . . ?
C60A C56A C61A C64A 36(8) . . . . ?
C57A C56A C61A C64A -124(6) . . . . ?
C60A C56A C61A C62A -142(5) . . . . ?
C57A C56A C61A C62A 57(7) . . . . ?
C64A C61A C62A C63A -5(10) . . . . ?
C56A C61A C62A C63A 174(6) . . . . ?
C61A C62A C63A C65A -174(6) . . . . ?
C61A C62A C63A S6A 5(8) . . . . ?
C62A C63A S6A C64A -3(6) . . . . ?
C65A C63A S6A C64A 176(5) . . . . ?
C62A C61A C64A C66A 172(11) . . . . ?
C56A C61A C64A C66A -7(17) . . . . ?
C62A C61A C64A S6A 2(8) . . . . ?
C56A C61A C64A S6A -177(4) . . . . ?
C63A S6A C64A C61A 1(6) . . . . ?
C63A S6A C64A C66A -174(4) . . . . ?
C49 C48 C51B C52B 164(2) . . . . ?
C47 C48 C51B C52B -16(3) . . . . ?
C49 C48 C51B S5B -9(2) . . . . ?
C47 C48 C51B S5B 171.4(11) . . . . ?
C54B S5B C51B C52B -2(2) . . . . ?
C54B S5B C51B C48 172(2) . . . . ?
C48 C51B C52B C53B 179.2(19) . . . . ?
S5B C51B C52B C53B -7(3) . . . . ?
C51B C52B C53B C54B 15(4) . . . . ?
C51B C52B C53B C56B 174(2) . . . . ?
C52B C53B C54B S5B -17(4) . . . . ?
C56B C53B C54B S5B -176(3) . . . . ?
C52B C53B C54B C55B -176(3) . . . . ?
C56B C53B C54B C55B 25(5) . . . . ?
C51B S5B C54B C53B 11(3) . . . . ?
C51B S5B C54B C55B 167(3) . . . . ?
C52B C53B C56B C60B 129(3) . . . . ?
C54B C53B C56B C60B -74(4) . . . . ?
C52B C53B C56B C57B -52(4) . . . . ?
C54B C53B C56B C57B 105(3) . . . . ?
C60B C56B C57B F13B -138.9(17) . . . . ?
C53B C56B C57B F13B 42(2) . . . . ?
C60B C56B C57B C58B 0.0 . . . . ?
C53B C56B C57B C58B -179(2) . . . . ?
C60B C56B C57B F14B 107.0(13) . . . . ?
C53B C56B C57B F14B -72(2) . . . . ?
F13B C57B C58B F16B -73(2) . . . . ?
C56B C57B C58B F16B 151(2) . . . . ?
F14B C57B C58B F16B 41(2) . . . . ?
F13B C57B C58B C59B 135.1(19) . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
F14B C57B C58B C59B -110.5(14) . . . . ?
F13B C57B C58B F15B 32.7(19) . . . . ?
C56B C57B C58B F15B -102.5(14) . . . . ?
F14B C57B C58B F15B 147.1(17) . . . . ?
F16B C58B C59B F17B 60(2) . . . . ?
C57B C58B C59B F17B -148.8(19) . . . . ?
F15B C58B C59B F17B -43.7(19) . . . . ?
F16B C58B C59B C60B -151(2) . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
F15B C58B C59B C60B 105.1(13) . . . . ?
F16B C58B C59B F18B -42.5(19) . . . . ?
C57B C58B C59B F18B 109.0(13) . . . . ?
F15B C58B C59B F18B -145.9(15) . . . . ?
C57B C56B C60B C59B 0.0 . . . . ?
C53B C56B C60B C59B 179(2) . . . . ?
C57B C56B C60B C61B 168(3) . . . . ?
C53B C56B C60B C61B -12(3) . . . . ?
F17B C59B C60B C56B 148.9(19) . . . . ?
C58B C59B C60B C56B 0.0 . . . . ?
F18B C59B C60B C56B -102.0(13) . . . . ?
F17B C59B C60B C61B -21(3) . . . . ?
C58B C59B C60B C61B -170(3) . . . . ?
F18B C59B C60B C61B 88(2) . . . . ?
C56B C60B C61B C64B -41(5) . . . . ?
C59B C60B C61B C64B 126(3) . . . . ?
C56B C60B C61B C62B 152(3) . . . . ?
C59B C60B C61B C62B -41(5) . . . . ?
C64B C61B C62B C63B 3(6) . . . . ?
C60B C61B C62B C63B 171(4) . . . . ?
C61B C62B C63B C65B -177(3) . . . . ?
C61B C62B C63B S6B 2(5) . . . . ?
C62B C63B S6B C64B -4(3) . . . . ?
C65B C63B S6B C64B 174(4) . . . . ?
C60B C61B C64B C66B 36(8) . . . . ?
C62B C61B C64B C66B -156(5) . . . . ?
C60B C61B C64B S6B -174(3) . . . . ?
C62B C61B C64B S6B -6(4) . . . . ?
C63B S6B C64B C61B 6(3) . . . . ?
C63B S6B C64B C66B 167(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................


####################################################################### 
# 
# 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_2-Mo8
_database_code_depnum_ccdc_archive 'CCDC 2057191'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_2-Mo8               
;
PROBLEM: Hirshfeld Test Diff for    C3       --C4       .        7.5 s.u.
RESPONSE: Several of the atoms were still not ideally shaped, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT234_2-Mo8               
;
PROBLEM: Large Hirshfeld Difference F11B     --C4       .       0.26 Ang.
RESPONSE: Several of the atoms were still not ideally shaped, however, this does not indicate an incorrect atom-type assignment.
;
# Added during the CSD deposition process: Tuesday 19 January 2021 10:40 AM
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    C3       --C4       .        7.5 s.u.
RESPONSE:  Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference F11B     --C4       .       0.26 Ang.
RESPONSE: Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo8 O26, 4(C22 H18 F6 N S2), 4(C3 H6 N O) '
_chemical_formula_sum            'C100 H96 F24 Mo8 N8 O30 S8'
_chemical_formula_weight         3369.84

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'
F F 0.0171 0.0103 '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'
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'

_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                   10.3229(11)
_cell_length_b                   11.421(2)
_cell_length_c                   27.107(5)
_cell_angle_alpha                89.39(2)
_cell_angle_beta                 84.551(12)
_cell_angle_gamma                83.976(15)
_cell_volume                     3163.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2225
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.006
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            32163
_diffrn_reflns_av_unetI/netI     0.1417
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             14252
_reflns_number_gt                6367
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0470P)²+3.3254P] 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         14252
_refine_ls_number_parameters     788
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.361712 0.799500 0.420200 0.090(3) Uani 1 1 d . . . . .
C1A C 0.4883(10) 0.2321(8) 0.2756(4) 0.069(3) Uani 1 1 d . . . . .
C1S C 0.2009(12) 0.9568(10) 0.2130(4) 0.117(4) Uani 1 1 d . . . . .
H1S1 H 0.290376 0.927949 0.216333 0.176 Uiso 1 1 calc R U . . .
H1S2 H 0.144201 0.909816 0.232972 0.176 Uiso 1 1 calc R U . . .
H1S3 H 0.185121 1.037195 0.223841 0.176 Uiso 1 1 calc R U . . .
C2 C 0.396000 0.780396 0.460500 0.093(3) Uani 1 1 d . . . . .
C2A C 0.3994(13) 0.2567(11) 0.3239(4) 0.094(3) Uani 1 1 d . . . . .
C2S C 0.0398(9) 0.9800(8) 0.1507(5) 0.106(4) Uani 1 1 d . . . . .
H2S1 H 0.031946 0.968664 0.116161 0.160 Uiso 1 1 calc R U . . .
H2S2 H 0.013607 1.060977 0.159307 0.160 Uiso 1 1 calc R U . . .
H2S3 H -0.015354 0.930649 0.170067 0.160 Uiso 1 1 calc R U . . .
C3 C 0.290100 0.816200 0.502900 0.151(7) Uani 1 1 d . . . . .
C3A C 0.2740(15) 0.3195(15) 0.3064(5) 0.125(5) Uani 1 1 d . . . . .
C3S C 0.2677(11) 0.9038(7) 0.1267(4) 0.075(3) Uani 1 1 d . . . . .
C4 C 0.1736(17) 0.8704(19) 0.4776(6) 0.175(8) Uani 1 1 d D . . . .
C4A C 0.2829(11) 0.3056(9) 0.2516(4) 0.079(3) Uani 1 1 d . . . . .
C4S C 0.9272(16) 0.5814(18) 0.3452(6) 0.213(9) Uani 1 1 d . . . . .
H4S1 H 1.002682 0.611085 0.356681 0.320 Uiso 1 1 calc R U . . .
H4S2 H 0.920281 0.503179 0.357788 0.320 Uiso 1 1 calc R U . . .
H4S3 H 0.850092 0.631631 0.356815 0.320 Uiso 1 1 calc R U . . .
C5 C 0.2267(14) 0.8604(16) 0.4239(5) 0.140(6) Uani 1 1 d D . . . .
C5A C 0.4229(9) 0.2644(8) 0.2365(4) 0.065(2) Uani 1 1 d . . . . .
C5S C 0.8832(15) 0.4966(14) 0.2655(6) 0.183(7) Uani 1 1 d . . . . .
H5S1 H 0.789622 0.512142 0.269770 0.275 Uiso 1 1 calc R U . . .
H5S2 H 0.908731 0.418388 0.276746 0.275 Uiso 1 1 calc R U . . .
H5S3 H 0.913046 0.503595 0.231030 0.275 Uiso 1 1 calc R U . . .
C6 C 0.5161(13) 0.7138(11) 0.4768(3) 0.096(4) Uani 1 1 d . . . . .
C6A C 0.6157(11) 0.1698(9) 0.2793(4) 0.076(3) Uani 1 1 d . . . . .
C6S C 1.0046(14) 0.6577(18) 0.2669(7) 0.158(7) Uani 1 1 d . . . . .
C7 C 0.5862(12) 0.6095(11) 0.4569(4) 0.090(3) Uani 1 1 d . . . . .
C7A C 0.6821(10) 0.0787(9) 0.2523(4) 0.076(3) Uani 1 1 d . . . . .
C8 C 0.7085(15) 0.5739(13) 0.4770(5) 0.128(5) Uani 1 1 d . . . . .
H8 H 0.764053 0.507235 0.467104 0.154 Uiso 1 1 calc R U . . .
C8A C 0.8024(11) 0.0364(11) 0.2688(4) 0.093(3) Uani 1 1 d . . . . .
H8A H 0.856630 -0.026559 0.254190 0.112 Uiso 1 1 calc R U . . .
C9 C 0.7322(13) 0.6495(18) 0.5120(5) 0.148(6) Uani 1 1 d . . . . .
C9A C 0.8317(12) 0.0968(13) 0.3082(5) 0.113(4) Uani 1 1 d . . . . .
C10 C 0.8505(15) 0.6389(19) 0.5419(6) 0.235(11) Uani 1 1 d . . . . .
H10D H 0.861689 0.561350 0.555923 0.353 Uiso 1 1 calc R U . . .
H10E H 0.837081 0.696229 0.568006 0.353 Uiso 1 1 calc R U . . .
H10F H 0.927267 0.652321 0.520606 0.353 Uiso 1 1 calc R U . . .
C10A C 0.9505(12) 0.0750(14) 0.3381(5) 0.162(6) Uani 1 1 d . . . . .
H10A H 1.029247 0.076378 0.316278 0.243 Uiso 1 1 calc R U . . .
H10B H 0.950077 -0.000378 0.354060 0.243 Uiso 1 1 calc R U . . .
H10C H 0.946792 0.135445 0.362707 0.243 Uiso 1 1 calc R U . . .
C11 C 0.5336(10) 0.5349(9) 0.4187(4) 0.094(3) Uani 1 1 d . . . . .
H11D H 0.439714 0.545096 0.422577 0.141 Uiso 1 1 calc R U . . .
H11E H 0.563671 0.453478 0.423527 0.141 Uiso 1 1 calc R U . . .
H11F H 0.564290 0.558907 0.386025 0.141 Uiso 1 1 calc R U . . .
C11A C 0.6332(11) 0.0216(9) 0.2090(4) 0.102(4) Uani 1 1 d . . . . .
H11A H 0.542044 0.012246 0.216229 0.153 Uiso 1 1 calc R U . . .
H11B H 0.681602 -0.054134 0.202971 0.153 Uiso 1 1 calc R U . . .
H11C H 0.644846 0.070280 0.180173 0.153 Uiso 1 1 calc R U . . .
C12 C 0.4411(10) 0.7891(8) 0.3709(3) 0.074(3) Uani 1 1 d . . . . .
C12A C 0.4680(8) 0.2611(7) 0.1840(3) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.3963(8) 0.7385(8) 0.3282(3) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.313611 0.713236 0.328025 0.083 Uiso 1 1 calc R U . . .
C13A C 0.3965(7) 0.2212(7) 0.1473(3) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.314531 0.195129 0.154817 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4868(8) 0.7310(7) 0.2875(3) 0.057(2) Uani 1 1 d . . . . .
C14A C 0.4532(6) 0.2229(6) 0.1003(3) 0.0454(19) Uani 1 1 d . . . . .
C15 C 0.5639(11) 0.8227(9) 0.3609(3) 0.086(3) Uani 1 1 d . . . . .
C15A C 0.5834(8) 0.3001(6) 0.1636(3) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.6454(13) 0.8834(11) 0.3941(4) 0.141(6) Uani 1 1 d . . . . .
H16D H 0.588874 0.931756 0.417628 0.211 Uiso 1 1 calc R U . . .
H16E H 0.701011 0.931717 0.374361 0.211 Uiso 1 1 calc R U . . .
H16F H 0.698222 0.825439 0.411391 0.211 Uiso 1 1 calc R U . . .
C16A C 0.6875(8) 0.3519(8) 0.1887(3) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.648731 0.392905 0.218085 0.110 Uiso 1 1 calc R U . . .
H16B H 0.728930 0.405878 0.166591 0.110 Uiso 1 1 calc R U . . .
H16C H 0.751535 0.290011 0.197527 0.110 Uiso 1 1 calc R U . . .
C17 C 0.4751(7) 0.6881(7) 0.2386(3) 0.0479(19) Uani 1 1 d . . . . .
C17A C 0.4105(6) 0.1818(6) 0.0551(3) 0.0412(18) Uani 1 1 d . . . . .
C18 C 0.3592(7) 0.6495(7) 0.2255(3) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.287750 0.648048 0.249055 0.072 Uiso 1 1 calc R U . . .
C18A C 0.2925(7) 0.1320(6) 0.0541(3) 0.0463(19) Uani 1 1 d . . . . .
H18A H 0.237831 0.128147 0.083272 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3506(7) 0.6138(7) 0.1781(3) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.272128 0.589920 0.169728 0.065 Uiso 1 1 calc R U . . .
C19A C 0.2565(7) 0.0898(7) 0.0122(3) 0.053(2) Uani 1 1 d . . . . .
H19A H 0.176395 0.059122 0.012884 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5751(7) 0.6856(7) 0.2014(3) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.654608 0.710210 0.208261 0.069 Uiso 1 1 calc R U . . .
C20A C 0.4848(7) 0.1852(7) 0.0091(3) 0.050(2) Uani 1 1 d . . . . .
H20A H 0.563318 0.219021 0.007010 0.061 Uiso 1 1 calc R U . . .
C21 C 0.5619(7) 0.6485(7) 0.1552(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.631893 0.648136 0.130890 0.066 Uiso 1 1 calc R U . . .
C21A C 0.4452(7) 0.1404(7) -0.0326(3) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.496429 0.144394 -0.062546 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4312(7) 0.5809(7) 0.0923(3) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.395088 0.506829 0.092042 0.083 Uiso 1 1 calc R U . . .
H22B H 0.514154 0.574827 0.072718 0.083 Uiso 1 1 calc R U . . .
H22C H 0.372543 0.640823 0.078639 0.083 Uiso 1 1 calc R U . . .
C22A C 0.2947(8) 0.0403(8) -0.0762(3) 0.066(2) Uani 1 1 d . . . . .
H22D H 0.247902 -0.026679 -0.068030 0.099 Uiso 1 1 calc R U . . .
H22E H 0.371730 0.016281 -0.097919 0.099 Uiso 1 1 calc R U . . .
H22F H 0.239692 0.098513 -0.092528 0.099 Uiso 1 1 calc R U . . .
F1 F 0.1979(6) 0.2324(6) 0.2419(3) 0.124(2) Uani 1 1 d . . . . .
F2 F 0.2389(6) 0.4064(6) 0.2296(3) 0.115(2) Uani 1 1 d . . . . .
F3 F 0.3705(10) 0.1617(7) 0.3484(3) 0.193(4) Uani 1 1 d . . . . .
F4 F 0.4509(8) 0.3219(8) 0.3545(3) 0.162(3) Uani 1 1 d . . . . .
F5 F 0.1678(8) 0.3087(9) 0.3330(3) 0.168(4) Uani 1 1 d . . . . .
F6 F 0.2848(10) 0.4458(9) 0.3150(3) 0.184(4) Uani 1 1 d . . . . .
F7 F 0.150702 0.799900 0.401999 0.224(6) Uani 1 1 d . . . . .
F8 F 0.216482 0.960100 0.398911 0.263(7) Uani 1 1 d . . . . .
F9 F 0.252300 0.724800 0.530600 0.226(5) Uani 1 1 d . . . . .
F10 F 0.333400 0.899700 0.530800 0.213(5) Uani 1 1 d . . . . .
F11A F 0.106500 0.756300 0.480900 0.164(5) Uani 0.323(11) 1 d . . P . .
F11B F 0.064800 0.873400 0.493500 0.164(5) Uani 0.677(11) 1 d . . P . .
F12 F 0.192307 1.000801 0.485800 0.303(8) Uani 1 1 d . . . . .
MO1 Mo 1.07951(5) 0.73463(5) -0.00026(2) 0.03894(18) Uani 1 1 d . . . . .
MO2 Mo 1.04189(6) 0.39772(5) 0.09607(2) 0.04071(18) Uani 1 1 d . . . . .
MO3 Mo 0.95083(5) 0.67609(5) 0.11049(2) 0.03791(18) Uani 1 1 d . . . . .
MO4 Mo 0.82945(5) 0.54251(5) 0.01341(2) 0.03311(17) Uani 1 1 d . . . . .
N1 N 0.4494(6) 0.6123(5) 0.1441(2) 0.0447(15) Uani 1 1 d . . . . .
N1A N 0.3325(6) 0.0903(5) -0.0308(2) 0.0480(16) Uani 1 1 d . . . . .
N1S N 0.1746(8) 0.9496(6) 0.1609(3) 0.073(2) Uani 1 1 d . . . . .
N2S N 0.9397(9) 0.5790(10) 0.2933(4) 0.108(3) Uani 1 1 d . . . . .
O1 O 1.0012(5) 0.2740(5) 0.1264(2) 0.0652(16) Uani 1 1 d . . . . .
O1S O 0.3819(7) 0.8786(6) 0.1347(3) 0.090(2) Uani 1 1 d . . . . .
O2 O 1.1887(4) 0.4205(5) 0.1147(2) 0.0564(14) Uani 1 1 d . . . . .
O2S O 1.0618(11) 0.7288(12) 0.2890(5) 0.206(6) Uani 1 1 d . . . . .
O3 O 0.8619(4) 0.3948(4) 0.04839(17) 0.0369(11) Uani 1 1 d . . . . .
O4 O 0.6859(4) 0.5258(4) -0.00842(18) 0.0476(13) Uani 1 1 d . . . . .
O5 O 0.7842(4) 0.6313(4) 0.06604(17) 0.0393(12) Uani 1 1 d . . . . .
O6 O 0.8927(4) 0.6660(4) -0.02904(17) 0.0377(11) Uani 1 1 d . . . . .
O7 O 1.0410(4) 0.5581(4) 0.03982(16) 0.0326(11) Uani 1 1 d . . . . .
O8 O 0.9294(4) 0.5175(4) 0.13100(17) 0.0413(12) Uani 1 1 d . . . . .
O9 O 0.8404(4) 0.7533(4) 0.15171(19) 0.0502(13) Uani 1 1 d . . . . .
O10 O 0.9635(4) 0.7835(4) 0.05571(17) 0.0403(12) Uani 1 1 d . . . . .
O11 O 1.0969(4) 0.6894(4) 0.13187(19) 0.0514(14) Uani 1 1 d . . . . .
O12 O 1.0564(5) 0.8541(4) -0.0378(2) 0.0569(14) Uani 1 1 d . . . . .
O13 O 1.2260(4) 0.7456(4) 0.02133(19) 0.0522(14) Uani 1 1 d . . . . .
S1 S 0.6100(5) 0.7616(4) 0.52145(12) 0.1353(15) Uani 1 1 d . . . . .
S1A S 0.7086(4) 0.2046(3) 0.32717(12) 0.1117(11) Uani 1 1 d . . . . .
S2 S 0.6263(3) 0.7889(3) 0.30137(9) 0.0877(9) Uani 1 1 d . . . . .
S2A S 0.60153(19) 0.28360(18) 0.10061(8) 0.0540(5) 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 1.1909(2) . ?
C1 C5 1.486(15) . ?
C1 C12 1.498(9) . ?
C1A C5A 1.339(12) . ?
C1A C6A 1.439(13) . ?
C1A C2A 1.536(13) . ?
C1S N1S 1.469(13) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2 C6 1.486(14) . ?
C2 C3 1.5365(3) . ?
C2A F4 1.305(11) . ?
C2A F3 1.312(12) . ?
C2A C3A 1.527(17) . ?
C2S N1S 1.450(11) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3 F9 1.3487(3) . ?
C3 F10 1.3602(2) . ?
C3 C4 1.514(17) . ?
C3A F5 1.270(13) . ?
C3A F6 1.481(15) . ?
C3A C4A 1.489(15) . ?
C3S O1S 1.222(10) . ?
C3S N1S 1.338(11) . ?
C4 F11B 1.161(17) . ?
C4 C5 1.506(9) . ?
C4 F11A 1.54(2) . ?
C4 F12 1.54(2) . ?
C4A F1 1.319(10) . ?
C4A F2 1.347(11) . ?
C4A C5A 1.492(13) . ?
C4S N2S 1.401(15) . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
C5 F7 1.287(15) . ?
C5 F8 1.319(17) . ?
C5A C12A 1.454(11) . ?
C5S N2S 1.417(14) . ?
C5S H5S1 0.9600 . ?
C5S H5S2 0.9600 . ?
C5S H5S3 0.9600 . ?
C6 C7 1.412(15) . ?
C6 S1 1.747(10) . ?
C6A C7A 1.363(13) . ?
C6A S1A 1.757(9) . ?
C6S O2S 1.243(17) . ?
C6S N2S 1.339(18) . ?
C7 C8 1.441(16) . ?
C7 C11 1.520(13) . ?
C7A C8A 1.397(13) . ?
C7A C11A 1.502(13) . ?
C8 C9 1.345(18) . ?
C8 H8 0.9300 . ?
C8A C9A 1.354(15) . ?
C8A H8A 0.9300 . ?
C9 C10 1.523(17) . ?
C9 S1 1.703(18) . ?
C9A C10A 1.531(14) . ?
C9A S1A 1.719(14) . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12 C15 1.365(12) . ?
C12 C13 1.436(11) . ?
C12A C15A 1.379(10) . ?
C12A C13A 1.400(11) . ?
C13 C14 1.372(11) . ?
C13 H13 0.9300 . ?
C13A C14A 1.350(10) . ?
C13A H13A 0.9300 . ?
C14 C17 1.439(10) . ?
C14 S2 1.721(8) . ?
C14A C17A 1.440(10) . ?
C14A S2A 1.747(7) . ?
C15 C16 1.509(12) . ?
C15 S2 1.713(10) . ?
C15A C16A 1.499(10) . ?
C15A S2A 1.711(8) . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17 C20 1.371(10) . ?
C17 C18 1.395(10) . ?
C17A C18A 1.400(9) . ?
C17A C20A 1.404(10) . ?
C18 C19 1.366(10) . ?
C18 H18 0.9300 . ?
C18A C19A 1.338(10) . ?
C18A H18A 0.9300 . ?
C19 N1 1.306(9) . ?
C19 H19 0.9300 . ?
C19A N1A 1.343(9) . ?
C19A H19A 0.9300 . ?
C20 C21 1.351(10) . ?
C20 H20 0.9300 . ?
C20A C21A 1.359(10) . ?
C20A H20A 0.9300 . ?
C21 N1 1.334(8) . ?
C21 H21 0.9300 . ?
C21A N1A 1.345(9) . ?
C21A H21A 0.9300 . ?
C22 N1 1.488(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22A N1A 1.465(9) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
F11A F11B 1.3970(3) . ?
MO1 O13 1.690(5) . ?
MO1 O12 1.703(5) . ?
MO1 O10 1.892(4) . ?
MO1 O3 1.989(4) 2_765 ?
MO1 O7 2.333(4) . ?
MO1 O6 2.358(4) . ?
MO1 MO4 3.2195(11) 2_765 ?
MO2 O2 1.689(5) . ?
MO2 O1 1.698(5) . ?
MO2 O8 1.897(5) . ?
MO2 O6 1.995(5) 2_765 ?
MO2 O3 2.365(4) . ?
MO2 O7 2.370(4) . ?
MO3 O11 1.688(4) . ?
MO3 O9 1.701(5) . ?
MO3 O8 1.918(4) . ?
MO3 O10 1.920(5) . ?
MO3 O5 2.294(4) . ?
MO3 O7 2.409(4) . ?
MO4 O4 1.677(4) . ?
MO4 O5 1.757(4) . ?
MO4 O6 1.938(4) . ?
MO4 O3 1.940(4) . ?
MO4 O7 2.130(4) 2_765 ?
MO4 O7 2.386(4) . ?
MO4 MO1 3.2195(11) 2_765 ?
O3 MO1 1.989(4) 2_765 ?
O6 MO2 1.995(5) 2_765 ?
O7 MO4 2.130(4) 2_765 ?

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 C5 110.2(6) . . ?
C2 C1 C12 129.1(4) . . ?
C5 C1 C12 119.8(7) . . ?
C5A C1A C6A 131.8(9) . . ?
C5A C1A C2A 110.2(10) . . ?
C6A C1A C2A 117.5(10) . . ?
N1S C1S H1S1 109.5 . . ?
N1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
N1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1 C2 C6 131.1(4) . . ?
C1 C2 C3 114.090(12) . . ?
C6 C2 C3 114.2(4) . . ?
F4 C2A F3 106.8(11) . . ?
F4 C2A C3A 111.5(11) . . ?
F3 C2A C3A 108.6(12) . . ?
F4 C2A C1A 112.2(10) . . ?
F3 C2A C1A 114.2(10) . . ?
C3A C2A C1A 103.6(10) . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
F9 C3 F10 111.993(14) . . ?
F9 C3 C4 108.1(8) . . ?
F10 C3 C4 109.1(8) . . ?
F9 C3 C2 113.783(14) . . ?
F10 C3 C2 108.570(15) . . ?
C4 C3 C2 105.0(6) . . ?
F5 C3A F6 99.4(12) . . ?
F5 C3A C4A 121.0(13) . . ?
F6 C3A C4A 105.5(11) . . ?
F5 C3A C2A 117.3(14) . . ?
F6 C3A C2A 104.2(11) . . ?
C4A C3A C2A 107.1(11) . . ?
O1S C3S N1S 123.7(10) . . ?
F11B C4 C5 127.1(15) . . ?
F11B C4 C3 125.6(14) . . ?
C5 C4 C3 101.1(11) . . ?
F11B C4 F11A 60.5(10) . . ?
C5 C4 F11A 97.6(13) . . ?
C3 C4 F11A 93.2(11) . . ?
F11B C4 F12 98.2(12) . . ?
C5 C4 F12 98.5(14) . . ?
C3 C4 F12 97.7(11) . . ?
F11A C4 F12 158.4(11) . . ?
F1 C4A F2 103.3(10) . . ?
F1 C4A C3A 107.4(9) . . ?
F2 C4A C3A 111.1(10) . . ?
F1 C4A C5A 115.5(9) . . ?
F2 C4A C5A 114.1(8) . . ?
C3A C4A C5A 105.4(10) . . ?
N2S C4S H4S1 109.5 . . ?
N2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
N2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
F7 C5 F8 101.3(10) . . ?
F7 C5 C1 110.3(11) . . ?
F8 C5 C1 113.5(11) . . ?
F7 C5 C4 107.2(14) . . ?
F8 C5 C4 114.6(15) . . ?
C1 C5 C4 109.5(12) . . ?
C1A C5A C12A 129.6(9) . . ?
C1A C5A C4A 111.7(9) . . ?
C12A C5A C4A 118.6(9) . . ?
N2S C5S H5S1 109.5 . . ?
N2S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
N2S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7 C6 C2 128.9(8) . . ?
C7 C6 S1 105.7(10) . . ?
C2 C6 S1 125.0(8) . . ?
C7A C6A C1A 131.2(9) . . ?
C7A C6A S1A 109.0(8) . . ?
C1A C6A S1A 119.7(8) . . ?
O2S C6S N2S 119.0(18) . . ?
C6 C7 C8 115.7(11) . . ?
C6 C7 C11 122.7(11) . . ?
C8 C7 C11 121.6(13) . . ?
C6A C7A C8A 114.9(10) . . ?
C6A C7A C11A 125.1(9) . . ?
C8A C7A C11A 120.1(10) . . ?
C9 C8 C7 111.4(15) . . ?
C9 C8 H8 124.3 . . ?
C7 C8 H8 124.3 . . ?
C9A C8A C7A 112.7(12) . . ?
C9A C8A H8A 123.7 . . ?
C7A C8A H8A 123.7 . . ?
C8 C9 C10 126.0(18) . . ?
C8 C9 S1 112.2(12) . . ?
C10 C9 S1 121.7(14) . . ?
C8A C9A C10A 128.7(14) . . ?
C8A C9A S1A 111.9(9) . . ?
C10A C9A S1A 119.3(11) . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C11 H11D 109.5 . . ?
C7 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C7 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C7A C11A H11A 109.5 . . ?
C7A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C7A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C15 C12 C13 111.6(9) . . ?
C15 C12 C1 125.4(8) . . ?
C13 C12 C1 123.0(8) . . ?
C15A C12A C13A 111.3(7) . . ?
C15A C12A C5A 124.8(7) . . ?
C13A C12A C5A 123.8(7) . . ?
C14 C13 C12 113.8(8) . . ?
C14 C13 H13 123.1 . . ?
C12 C13 H13 123.1 . . ?
C14A C13A C12A 116.2(7) . . ?
C14A C13A H13A 121.9 . . ?
C12A C13A H13A 121.9 . . ?
C13 C14 C17 129.1(7) . . ?
C13 C14 S2 109.8(7) . . ?
C17 C14 S2 121.0(6) . . ?
C13A C14A C17A 130.2(7) . . ?
C13A C14A S2A 108.6(6) . . ?
C17A C14A S2A 121.2(6) . . ?
C12 C15 C16 129.3(10) . . ?
C12 C15 S2 111.7(7) . . ?
C16 C15 S2 119.0(8) . . ?
C12A C15A C16A 129.5(8) . . ?
C12A C15A S2A 111.2(6) . . ?
C16A C15A S2A 119.3(6) . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C20 C17 C18 115.5(7) . . ?
C20 C17 C14 122.5(7) . . ?
C18 C17 C14 121.9(7) . . ?
C18A C17A C20A 114.8(7) . . ?
C18A C17A C14A 122.2(7) . . ?
C20A C17A C14A 123.1(7) . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19A C18A C17A 121.6(7) . . ?
C19A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
N1 C19 C18 121.9(7) . . ?
N1 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C18A C19A N1A 122.0(7) . . ?
C18A C19A H19A 119.0 . . ?
N1A C19A H19A 119.0 . . ?
C21 C20 C17 122.1(7) . . ?
C21 C20 H20 119.0 . . ?
C17 C20 H20 119.0 . . ?
C21A C20A C17A 121.8(7) . . ?
C21A C20A H20A 119.1 . . ?
C17A C20A H20A 119.1 . . ?
N1 C21 C20 120.6(7) . . ?
N1 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N1A C21A C20A 120.7(7) . . ?
N1A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
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 . . ?
N1A C22A H22D 109.5 . . ?
N1A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N1A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
F11B F11A C4 46.3(6) . . ?
C4 F11B F11A 73.2(11) . . ?
O13 MO1 O12 104.5(2) . . ?
O13 MO1 O10 101.2(2) . . ?
O12 MO1 O10 100.4(2) . . ?
O13 MO1 O3 97.3(2) . 2_765 ?
O12 MO1 O3 102.7(2) . 2_765 ?
O10 MO1 O3 145.55(17) . 2_765 ?
O13 MO1 O7 96.14(19) . . ?
O12 MO1 O7 159.26(19) . . ?
O10 MO1 O7 76.61(17) . . ?
O3 MO1 O7 72.72(16) 2_765 . ?
O13 MO1 O6 164.9(2) . . ?
O12 MO1 O6 88.2(2) . . ?
O10 MO1 O6 84.00(17) . . ?
O3 MO1 O6 71.63(15) 2_765 . ?
O7 MO1 O6 71.13(14) . . ?
O13 MO1 MO4 86.78(17) . 2_765 ?
O12 MO1 MO4 137.15(18) . 2_765 ?
O10 MO1 MO4 117.98(14) . 2_765 ?
O3 MO1 MO4 34.49(13) 2_765 2_765 ?
O7 MO1 MO4 41.39(10) . 2_765 ?
O6 MO1 MO4 78.33(10) . 2_765 ?
O2 MO2 O1 104.8(3) . . ?
O2 MO2 O8 101.7(2) . . ?
O1 MO2 O8 102.3(2) . . ?
O2 MO2 O6 97.2(2) . 2_765 ?
O1 MO2 O6 101.4(2) . 2_765 ?
O8 MO2 O6 144.65(19) . 2_765 ?
O2 MO2 O3 162.7(2) . . ?
O1 MO2 O3 90.4(2) . . ?
O8 MO2 O3 82.56(17) . . ?
O6 MO2 O3 71.39(16) 2_765 . ?
O2 MO2 O7 93.4(2) . . ?
O1 MO2 O7 161.5(2) . . ?
O8 MO2 O7 77.00(17) . . ?
O6 MO2 O7 72.25(16) 2_765 . ?
O3 MO2 O7 71.10(14) . . ?
O11 MO3 O9 104.3(2) . . ?
O11 MO3 O8 99.2(2) . . ?
O9 MO3 O8 101.1(2) . . ?
O11 MO3 O10 98.5(2) . . ?
O9 MO3 O10 102.1(2) . . ?
O8 MO3 O10 146.11(19) . . ?
O11 MO3 O5 165.6(2) . . ?
O9 MO3 O5 90.05(19) . . ?
O8 MO3 O5 77.80(18) . . ?
O10 MO3 O5 77.84(17) . . ?
O11 MO3 O7 94.9(2) . . ?
O9 MO3 O7 160.78(18) . . ?
O8 MO3 O7 75.67(16) . . ?
O10 MO3 O7 74.25(16) . . ?
O5 MO3 O7 70.73(14) . . ?
O4 MO4 O5 103.3(2) . . ?
O4 MO4 O6 101.9(2) . . ?
O5 MO4 O6 96.2(2) . . ?
O4 MO4 O3 101.0(2) . . ?
O5 MO4 O3 96.9(2) . . ?
O6 MO4 O3 150.12(17) . . ?
O4 MO4 O7 99.98(19) . 2_765 ?
O5 MO4 O7 156.72(17) . 2_765 ?
O6 MO4 O7 78.98(17) . 2_765 ?
O3 MO4 O7 78.41(17) . 2_765 ?
O4 MO4 O7 176.0(2) . . ?
O5 MO4 O7 80.66(16) . . ?
O6 MO4 O7 77.49(16) . . ?
O3 MO4 O7 78.30(15) . . ?
O7 MO4 O7 76.05(17) 2_765 . ?
O4 MO4 MO1 90.90(17) . 2_765 ?
O5 MO4 MO1 132.37(15) . 2_765 ?
O6 MO4 MO1 125.35(13) . 2_765 ?
O3 MO4 MO1 35.48(13) . 2_765 ?
O7 MO4 MO1 46.40(11) 2_765 2_765 ?
O7 MO4 MO1 86.34(10) . 2_765 ?
C19 N1 C21 119.8(7) . . ?
C19 N1 C22 119.4(6) . . ?
C21 N1 C22 120.5(6) . . ?
C19A N1A C21A 119.1(7) . . ?
C19A N1A C22A 121.8(7) . . ?
C21A N1A C22A 119.1(7) . . ?
C3S N1S C2S 123.1(10) . . ?
C3S N1S C1S 120.6(9) . . ?
C2S N1S C1S 115.8(9) . . ?
C6S N2S C4S 121.1(14) . . ?
C6S N2S C5S 115.8(14) . . ?
C4S N2S C5S 123.1(14) . . ?
MO4 O3 MO1 110.0(2) . 2_765 ?
MO4 O3 MO2 111.08(18) . . ?
MO1 O3 MO2 103.22(17) 2_765 . ?
MO4 O5 MO3 116.39(19) . . ?
MO4 O6 MO2 110.5(2) . 2_765 ?
MO4 O6 MO1 111.11(19) . . ?
MO2 O6 MO1 103.29(17) 2_765 . ?
MO4 O7 MO1 92.21(16) 2_765 . ?
MO4 O7 MO2 91.58(15) 2_765 . ?
MO1 O7 MO2 163.74(19) . . ?
MO4 O7 MO4 103.95(17) 2_765 . ?
MO1 O7 MO4 97.58(15) . . ?
MO2 O7 MO4 96.83(14) . . ?
MO4 O7 MO3 163.82(19) 2_765 . ?
MO1 O7 MO3 86.75(14) . . ?
MO2 O7 MO3 85.23(14) . . ?
MO4 O7 MO3 92.19(13) . . ?
MO2 O8 MO3 116.0(2) . . ?
MO1 O10 MO3 117.4(2) . . ?
C9 S1 C6 95.0(7) . . ?
C9A S1A C6A 91.6(6) . . ?
C15 S2 C14 93.1(4) . . ?
C15A S2A C14A 92.6(4) . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.114

