# Electronic Supplementary Material (ESI) for ChemComm.
# 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_BE-82-1
_database_code_depnum_ccdc_archive 'CCDC 2080179'
loop_
_audit_author_name
_audit_author_address
'Carola Schulzke'
;Universitaet Greifswald
Germany
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H34 Mo O2 P2 S2, C H2 Cl2'
_chemical_formula_sum            'C36 H36 Cl2 Mo O2 P2 S2'
_chemical_formula_weight         793.55

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.8543(18)
_cell_length_b                   10.246(2)
_cell_length_c                   19.033(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.12(3)
_cell_angle_gamma                90
_cell_volume                     1726.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    18464
_cell_measurement_theta_min      6.3
_cell_measurement_theta_max      59.3

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.237
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_process_details   'face indexed'

_exptl_absorpt_special_details   
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            13582
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             6881
_reflns_number_gt                4773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.962

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²+3.4094P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6881
_refine_ls_number_parameters     408
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Mo1 Mo 1.01719(12) 0.73164(10) 0.26392(5) 0.0308(3) Uani 1 1 d . . . . .
S1 S 1.1757(4) 0.8352(3) 0.35316(18) 0.0374(8) Uani 1 1 d . . . . .
S2 S 1.0378(4) 0.9565(3) 0.20672(18) 0.0376(8) Uani 1 1 d . . . . .
P1 P 0.8084(4) 0.6772(3) 0.17903(18) 0.0325(8) Uani 1 1 d . . . . .
P2 P 0.7898(4) 0.8327(3) 0.32102(17) 0.0318(7) Uani 1 1 d . . . . .
O1 O 1.2041(13) 0.5563(13) 0.1624(6) 0.066(4) Uani 1 1 d . . . . .
O2 O 1.0183(14) 0.4801(10) 0.3549(6) 0.055(3) Uani 1 1 d . . . . .
C1 C 1.135(2) 0.6245(16) 0.1977(9) 0.052(4) Uani 1 1 d . . . . .
C3 C 1.2620(14) 0.7523(14) 0.2858(7) 0.038(3) Uani 1 1 d . . . . .
H3A H 1.307463 0.799420 0.248805 0.045 Uiso 1 1 calc R U . . .
H3B H 1.264028 0.659592 0.285824 0.045 Uiso 1 1 calc R U . . .
C4 C 1.2037(17) 1.0006(15) 0.3281(7) 0.042(3) Uani 1 1 d . . . . .
C2 C 1.0116(16) 0.5740(13) 0.3189(7) 0.037(3) Uani 1 1 d . . . . .
C5 C 1.2941(19) 1.0791(14) 0.3820(8) 0.047(4) Uani 1 1 d . . . . .
H5A H 1.253028 1.063647 0.429302 0.056 Uiso 1 1 calc R U . . .
H5B H 1.400483 1.049310 0.382482 0.056 Uiso 1 1 calc R U . . .
C6 C 1.2884(18) 1.222(2) 0.3658(8) 0.054(4) Uani 1 1 d . . . . .
H6A H 1.367822 1.268421 0.393475 0.065 Uiso 1 1 calc R U . . .
H6B H 1.189165 1.258184 0.379285 0.065 Uiso 1 1 calc R U . . .
C7 C 1.3118(19) 1.2455(19) 0.2883(8) 0.058(4) Uani 1 1 d . . . . .
H7A H 1.314834 1.340545 0.278975 0.069 Uiso 1 1 calc R U . . .
H7B H 1.409993 1.207875 0.274653 0.069 Uiso 1 1 calc R U . . .
C8 C 1.1869(18) 1.1844(14) 0.2448(8) 0.047(4) Uani 1 1 d . . . . .
H8A H 1.216241 1.184707 0.194842 0.057 Uiso 1 1 calc R U . . .
H8B H 1.094753 1.238312 0.248789 0.057 Uiso 1 1 calc R U . . .
C9 C 1.1505(17) 1.0455(14) 0.2663(8) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.6296(15) 0.7563(12) 0.2042(7) 0.034(3) Uani 1 1 d . . . . .
H10A H 0.572030 0.781473 0.161208 0.041 Uiso 1 1 calc R U . . .
H10B H 0.567768 0.693172 0.230536 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6572(15) 0.8774(13) 0.2495(7) 0.036(3) Uani 1 1 d . . . . .
H11A H 0.560859 0.908428 0.269073 0.043 Uiso 1 1 calc R U . . .
H11B H 0.700309 0.948294 0.220796 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8364(13) 0.7321(18) 0.0894(6) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.7885(16) 0.8515(13) 0.0656(7) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.737324 0.907602 0.096915 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8116(16) 0.8929(14) -0.0016(8) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.780381 0.977883 -0.015606 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8808(18) 0.8106(15) -0.0497(8) 0.043(4) Uani 1 1 d . . . . .
H15 H 0.890717 0.835757 -0.097482 0.052 Uiso 1 1 calc R U . . .
C16 C 0.935(2) 0.6914(15) -0.0259(8) 0.052(4) Uani 1 1 d . . . . .
H16 H 0.986239 0.635203 -0.057088 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9133(18) 0.6531(14) 0.0437(8) 0.045(4) Uani 1 1 d . . . . .
H17 H 0.952235 0.571703 0.059637 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7433(16) 0.5073(13) 0.1651(7) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.8391(17) 0.4045(13) 0.1863(7) 0.036(3) Uani 1 1 d . . . . .
H19 H 0.934773 0.421611 0.207835 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7895(18) 0.2756(12) 0.1749(8) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.853218 0.204613 0.187863 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6524(18) 0.2520(16) 0.1457(8) 0.050(4) Uani 1 1 d . . . . .
H21 H 0.619299 0.164499 0.139374 0.060 Uiso 1 1 calc R U . . .
C22 C 0.559(2) 0.3543(16) 0.1247(10) 0.057(4) Uani 1 1 d . . . . .
H22 H 0.462572 0.336843 0.103906 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6070(19) 0.4823(15) 0.1343(8) 0.052(4) Uani 1 1 d . . . . .
H23 H 0.544244 0.552443 0.119233 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6677(13) 0.7325(19) 0.3763(6) 0.037(3) Uani 1 1 d . . . . .
C25 C 0.6605(18) 0.5970(14) 0.3653(9) 0.052(4) Uani 1 1 d . . . . .
H25 H 0.726953 0.556030 0.333460 0.062 Uiso 1 1 calc R U . . .
C26 C 0.558(2) 0.5259(18) 0.4003(11) 0.069(6) Uani 1 1 d . . . . .
H26 H 0.554673 0.434367 0.392368 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4614(19) 0.5787(18) 0.4461(10) 0.062(5) Uani 1 1 d . . . . .
H27 H 0.387483 0.526339 0.468076 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4722(17) 0.716(2) 0.4608(7) 0.062(5) Uani 1 1 d . . . . .
H28 H 0.408914 0.755848 0.494447 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5742(17) 0.7879(16) 0.4258(7) 0.045(4) Uani 1 1 d . . . . .
H29 H 0.582171 0.878704 0.435324 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8148(16) 0.9819(15) 0.3707(7) 0.040(3) Uani 1 1 d . . . . .
C31 C 0.8849(19) 0.9765(17) 0.4383(8) 0.051(4) Uani 1 1 d . . . . .
H31 H 0.909409 0.894647 0.458964 0.061 Uiso 1 1 calc R U . . .
C32 C 0.9174(19) 1.0907(19) 0.4737(9) 0.057(5) Uani 1 1 d . . . . .
H32 H 0.963071 1.087151 0.519292 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8837(18) 1.2120(18) 0.4431(9) 0.056(5) Uani 1 1 d . . . . .
H33 H 0.907548 1.290117 0.467822 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8158(18) 1.2184(18) 0.3772(8) 0.052(4) Uani 1 1 d . . . . .
H34 H 0.791679 1.300502 0.356773 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7836(18) 1.1053(14) 0.3417(8) 0.044(4) Uani 1 1 d . . . . .
H35 H 0.738744 1.110348 0.296066 0.053 Uiso 1 1 calc R U . . .
C36 C 0.264(3) 0.879(2) 0.0488(13) 0.098(8) Uani 1 1 d . . . . .
H36A H 0.180875 0.869522 0.082531 0.118 Uiso 1 1 calc R U . . .
H36B H 0.220192 0.903009 0.002349 0.118 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4023(12) 1.0051(11) 0.0799(7) 0.186(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3614(11) 0.7394(10) 0.0432(5) 0.141(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.926(15) . ?
Mo1 C1 1.985(19) . ?
Mo1 C3 2.210(12) . ?
Mo1 S1 2.427(4) . ?
Mo1 P1 2.495(4) . ?
Mo1 P2 2.528(4) . ?
Mo1 S2 2.556(4) . ?
S1 C3 1.728(14) . ?
S1 C4 1.779(15) . ?
S2 C9 1.751(16) . ?
P1 C12 1.818(13) . ?
P1 C10 1.850(13) . ?
P1 C18 1.851(13) . ?
P2 C30 1.810(15) . ?
P2 C24 1.837(15) . ?
P2 C11 1.838(14) . ?
O1 C1 1.15(2) . ?
O2 C2 1.181(17) . ?
C4 C9 1.34(2) . ?
C4 C5 1.52(2) . ?
C5 C6 1.50(2) . ?
C6 C7 1.51(2) . ?
C7 C8 1.51(2) . ?
C8 C9 1.52(2) . ?
C10 C11 1.527(18) . ?
C12 C13 1.37(2) . ?
C12 C17 1.378(19) . ?
C13 C14 1.367(19) . ?
C14 C15 1.40(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.40(2) . ?
C18 C23 1.36(2) . ?
C18 C19 1.407(19) . ?
C19 C20 1.408(18) . ?
C20 C21 1.35(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.39(2) . ?
C24 C29 1.388(19) . ?
C24 C25 1.40(2) . ?
C25 C26 1.35(2) . ?
C26 C27 1.35(3) . ?
C27 C28 1.44(3) . ?
C28 C29 1.35(2) . ?
C30 C35 1.40(2) . ?
C30 C31 1.42(2) . ?
C31 C32 1.38(2) . ?
C32 C33 1.40(3) . ?
C33 C34 1.38(2) . ?
C34 C35 1.37(2) . ?
C36 Cl2 1.67(2) . ?
C36 Cl1 1.87(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mo1 C1 84.3(6) . . ?
C2 Mo1 C3 90.8(6) . . ?
C1 Mo1 C3 69.2(6) . . ?
C2 Mo1 S1 90.4(4) . . ?
C1 Mo1 S1 112.4(5) . . ?
C3 Mo1 S1 43.5(4) . . ?
C2 Mo1 P1 97.9(4) . . ?
C1 Mo1 P1 81.9(5) . . ?
C3 Mo1 P1 148.8(4) . . ?
S1 Mo1 P1 164.24(12) . . ?
C2 Mo1 P2 94.6(4) . . ?
C1 Mo1 P2 159.0(5) . . ?
C3 Mo1 P2 131.8(4) . . ?
S1 Mo1 P2 88.56(12) . . ?
P1 Mo1 P2 77.50(11) . . ?
C2 Mo1 S2 172.0(4) . . ?
C1 Mo1 S2 100.7(5) . . ?
C3 Mo1 S2 85.2(4) . . ?
S1 Mo1 S2 81.88(12) . . ?
P1 Mo1 S2 89.08(12) . . ?
P2 Mo1 S2 83.00(12) . . ?
C3 S1 C4 101.7(7) . . ?
C3 S1 Mo1 61.6(4) . . ?
C4 S1 Mo1 108.1(5) . . ?
C9 S2 Mo1 103.8(5) . . ?
C12 P1 C10 103.9(6) . . ?
C12 P1 C18 101.8(7) . . ?
C10 P1 C18 100.6(6) . . ?
C12 P1 Mo1 115.2(5) . . ?
C10 P1 Mo1 111.2(4) . . ?
C18 P1 Mo1 121.8(5) . . ?
C30 P2 C24 103.9(7) . . ?
C30 P2 C11 104.3(6) . . ?
C24 P2 C11 100.9(6) . . ?
C30 P2 Mo1 118.7(5) . . ?
C24 P2 Mo1 120.0(6) . . ?
C11 P2 Mo1 106.6(4) . . ?
O1 C1 Mo1 175.7(15) . . ?
S1 C3 Mo1 75.0(5) . . ?
C9 C4 C5 125.7(14) . . ?
C9 C4 S1 120.9(11) . . ?
C5 C4 S1 113.4(10) . . ?
O2 C2 Mo1 175.1(13) . . ?
C6 C5 C4 111.3(12) . . ?
C5 C6 C7 110.4(16) . . ?
C8 C7 C6 111.0(13) . . ?
C7 C8 C9 113.6(13) . . ?
C4 C9 C8 119.1(14) . . ?
C4 C9 S2 125.1(12) . . ?
C8 C9 S2 115.8(11) . . ?
C11 C10 P1 112.0(9) . . ?
C10 C11 P2 108.0(9) . . ?
C13 C12 C17 118.0(12) . . ?
C13 C12 P1 122.7(11) . . ?
C17 C12 P1 119.2(12) . . ?
C14 C13 C12 122.4(13) . . ?
C13 C14 C15 120.2(14) . . ?
C16 C15 C14 118.1(14) . . ?
C15 C16 C17 120.4(14) . . ?
C12 C17 C16 120.7(14) . . ?
C23 C18 C19 120.6(13) . . ?
C23 C18 P1 120.8(11) . . ?
C19 C18 P1 118.6(10) . . ?
C20 C19 C18 118.3(13) . . ?
C21 C20 C19 120.5(14) . . ?
C20 C21 C22 120.7(15) . . ?
C23 C22 C21 119.6(15) . . ?
C18 C23 C22 120.3(15) . . ?
C29 C24 C25 118.7(14) . . ?
C29 C24 P2 121.7(14) . . ?
C25 C24 P2 119.5(10) . . ?
C26 C25 C24 119.3(15) . . ?
C27 C26 C25 123.0(18) . . ?
C26 C27 C28 118.5(16) . . ?
C29 C28 C27 118.6(17) . . ?
C28 C29 C24 121.8(17) . . ?
C35 C30 C31 118.1(14) . . ?
C35 C30 P2 122.3(11) . . ?
C31 C30 P2 119.2(12) . . ?
C32 C31 C30 119.6(16) . . ?
C31 C32 C33 120.5(15) . . ?
C34 C33 C32 120.3(16) . . ?
C35 C34 C33 119.4(17) . . ?
C34 C35 C30 122.0(15) . . ?
Cl2 C36 Cl1 106.0(15) . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.133



####################################################################### 
# 
# 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_BE-94-2B
_database_code_depnum_ccdc_archive 'CCDC 2094532'
loop_
_audit_author_name
_audit_author_address
'Carola Schulzke'
;Universitaet Greifswald
Germany
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_BE-94-2B            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.517 Why?
RESPONSE: The crystal was a non-merohedral twin and the and the reflexes of the different domains were separated during integration with X-Area. This led to some reflexes having not been included in the hkl file (as being assigned to a different domain) and an incomplete data set.
;
# Added during the CSD deposition process: Monday 05 July 2021 06:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H6 O S3'
_chemical_formula_sum            'C6 H6 O S3'
_chemical_formula_weight         190.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.986(2)
_cell_length_b                   7.7681(16)
_cell_length_c                   16.643(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.66(3)
_cell_angle_gamma                90
_cell_volume                     1522.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    6423
_cell_measurement_theta_min      3.9
_cell_measurement_theta_max      59.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_process_details   'face indexed'

_exptl_absorpt_special_details   
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;


_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            6120
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         29.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.497
_diffrn_measured_fraction_theta_full 0.517
_diffrn_reflns_Laue_measured_fraction_max 0.497
_diffrn_reflns_Laue_measured_fraction_full 0.517
_diffrn_reflns_point_group_measured_fraction_max 0.497
_diffrn_reflns_point_group_measured_fraction_full 0.517
_reflns_number_total             2109
_reflns_number_gt                1192
_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.

 The crystal was twinned and the data were integrated assuming a 
 2-domain system.
;

_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0429P)²] 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         2109
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
S1 S 0.4398(4) 0.2478(2) 0.57485(16) 0.0341(8) Uani 1 1 d . . . . .
S2 S 0.64691(18) 0.0409(2) 0.60016(11) 0.0346(5) Uani 1 1 d . . . . .
S3 S 0.34348(19) -0.1681(3) 0.72067(11) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.6316(5) 0.3520(8) 0.5370(3) 0.0515(18) Uani 1 1 d . . . . .
C1 C 0.5810(10) 0.2377(10) 0.5672(5) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.4348(6) 0.0418(9) 0.6188(4) 0.0277(17) Uani 1 1 d . . . . .
C3 C 0.3233(6) -0.0077(9) 0.6407(4) 0.0295(17) Uani 1 1 d . . . . .
H3A H 0.272425 -0.053928 0.591760 0.035 Uiso 1 1 calc R U . . .
H3B H 0.286739 0.095422 0.659333 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4282(8) -0.3110(11) 0.6708(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.438977 -0.422100 0.700369 0.040 Uiso 1 1 calc R U . . .
H4B H 0.388978 -0.333749 0.614047 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5400(15) -0.2295(11) 0.6702(7) 0.036(3) Uani 1 1 d . . . . .
H5A H 0.585188 -0.304571 0.640393 0.043 Uiso 1 1 calc R U . . .
H5B H 0.581709 -0.217720 0.727154 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5270(6) -0.0506(8) 0.6295(4) 0.0274(16) Uani 1 1 d . . . . .
S4 S 1.06201(17) 0.7476(2) 0.58755(11) 0.0253(4) Uani 1 1 d . . . . .
S5 S 0.83205(14) 0.6048(2) 0.56017(9) 0.0248(4) Uani 1 1 d . . . . .
S6 S 1.12144(17) 0.2833(2) 0.73572(10) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.8803(4) 0.9152(5) 0.5136(3) 0.0342(11) Uani 1 1 d . . . . .
C7 C 0.9164(6) 0.7846(8) 0.5477(4) 0.0241(14) Uani 1 1 d . . . . .
C8 C 1.0451(6) 0.5425(8) 0.6254(4) 0.0213(14) Uani 1 1 d . . . . .
C9 C 1.1504(6) 0.4554(8) 0.6700(4) 0.0275(14) Uani 1 1 d . . . . .
H9A H 1.199020 0.542095 0.703312 0.033 Uiso 1 1 calc R U . . .
H9B H 1.193390 0.408687 0.629484 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0081(7) 0.1828(8) 0.6649(4) 0.0303(15) Uani 1 1 d . . . . .
H10A H 1.037251 0.147017 0.615495 0.036 Uiso 1 1 calc R U . . .
H10B H 0.983246 0.077938 0.690391 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9063(6) 0.3010(9) 0.6394(4) 0.0267(16) Uani 1 1 d . . . . .
H11A H 0.853474 0.247762 0.593276 0.032 Uiso 1 1 calc R U . . .
H11B H 0.865487 0.313570 0.685626 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9406(6) 0.4761(9) 0.6140(4) 0.0274(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.722(13) . ?
S1 C2 1.765(7) . ?
S2 C6 1.751(8) . ?
S2 C1 1.762(10) . ?
S3 C4 1.806(9) . ?
S3 C3 1.807(6) . ?
O1 C1 1.233(10) . ?
C2 C6 1.302(10) . ?
C2 C3 1.499(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.484(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.542(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
S4 C8 1.739(6) . ?
S4 C7 1.772(7) . ?
S5 C12 1.751(7) . ?
S5 C7 1.759(7) . ?
S6 C9 1.802(6) . ?
S6 C10 1.804(7) . ?
O2 C7 1.203(7) . ?
C8 C12 1.336(12) . ?
C8 C9 1.502(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

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
C1 S1 C2 95.7(4) . . ?
C6 S2 C1 95.4(5) . . ?
C4 S3 C3 95.5(4) . . ?
O1 C1 S1 124.2(8) . . ?
O1 C1 S2 121.7(10) . . ?
S1 C1 S2 114.0(5) . . ?
C6 C2 C3 126.7(7) . . ?
C6 C2 S1 117.6(6) . . ?
C3 C2 S1 115.7(5) . . ?
C2 C3 S3 110.6(5) . . ?
C2 C3 H3A 109.5 . . ?
S3 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
S3 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 S3 109.0(7) . . ?
C5 C4 H4A 109.9 . . ?
S3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
S3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 111.7(10) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C2 C6 C5 124.8(10) . . ?
C2 C6 S2 117.3(6) . . ?
C5 C6 S2 117.8(8) . . ?
C8 S4 C7 96.4(3) . . ?
C12 S5 C7 97.2(3) . . ?
C9 S6 C10 97.5(3) . . ?
O2 C7 S5 124.1(6) . . ?
O2 C7 S4 123.8(5) . . ?
S5 C7 S4 112.0(3) . . ?
C12 C8 C9 125.3(6) . . ?
C12 C8 S4 118.1(6) . . ?
C9 C8 S4 116.6(5) . . ?
C8 C9 S6 113.3(5) . . ?
C8 C9 H9A 108.9 . . ?
S6 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
S6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 S6 112.9(5) . . ?
C11 C10 H10A 109.0 . . ?
S6 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
S6 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 112.1(6) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C8 C12 C11 127.4(7) . . ?
C8 C12 S5 116.1(6) . . ?
C11 C12 S5 116.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A S4 0.99 2.95 3.630(7) 127.1 1_445 yes
C3 H3A O2 0.99 2.53 3.279(8) 132.3 3_666 yes
C3 H3B S6 0.99 2.93 3.857(8) 155.8 1_455 yes
C4 H4B O1 0.99 2.48 3.414(10) 156.4 3_656 yes
C9 H9A S3 0.99 2.82 3.727(7) 152.4 1_665 yes
C10 H10A O2 0.99 2.57 3.558(8) 174.3 3_766 yes
C10 H10B S6 0.99 2.98 3.966(6) 172.5 2_746 yes
C11 H11A S2 0.99 2.97 3.663(8) 127.8 . yes

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_BE7-351-1
_database_code_depnum_ccdc_archive 'CCDC 2094531'
loop_
_audit_author_name
_audit_author_address
'Carola Schulzke'
;Universitaet Greifswald
Germany
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 Mo O2 P2 S3, C H2 Cl2'
_chemical_formula_sum            'C35 H34 Cl2 Mo O2 P2 S3'
_chemical_formula_weight         811.58

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.8426(18)
_cell_length_b                   10.239(2)
_cell_length_c                   19.000(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                90
_cell_volume                     1720.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    19323
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      58.9

_exptl_crystal_description       needles
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.844
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_process_details   'face indexed'
_exptl_absorpt_special_details   
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            19308
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         29.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             8475
_reflns_number_gt                7624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_max     0.766
_reflns_Friedel_fraction_full    0.814

_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       'X-Area (Stoe & Cie, 2010).'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2010).'
_computing_data_reduction        'X-Area (Stoe & Cie, 2010).'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0837P)²+3.0709P] 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_abs_structure_details 
;
 Flack x determined using 2836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8475
_refine_ls_number_parameters     443
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_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
Mo1 Mo 0.48454(5) 0.52291(5) 0.23601(2) 0.01868(12) Uani 1 1 d . . . . .
S1 S 0.32610(18) 0.41865(17) 0.14778(8) 0.0258(3) Uani 1 1 d . . . . .
S2 S 0.46105(18) 0.29996(17) 0.29466(8) 0.0255(3) Uani 1 1 d . . . . .
S3 S 0.1498(6) -0.0026(7) 0.2156(3) 0.0355(13) Uani 0.417(5) 1 d D U P A 1
C6 C 0.197(6) 0.040(2) 0.1265(16) 0.042(5) Uani 0.417(5) 1 d D U P A 1
H6A H 0.296321 0.002284 0.114714 0.051 Uiso 0.347(4) 1 calc R U P A 1
H6B H 0.120014 0.003448 0.093462 0.051 Uiso 0.347(4) 1 calc R U P A 1
S3" S 0.212(2) 0.0081(10) 0.1252(8) 0.048(3) Uani 0.278(3) 1 d D U P A 2
C6" C 0.192(4) 0.008(5) 0.2194(17) 0.041(5) Uani 0.278(3) 1 d D U P A 2
H6"1 H 0.093088 0.047954 0.230128 0.050 Uiso 0.347(4) 1 calc R U P A 2
H6"2 H 0.187962 -0.084046 0.235111 0.050 Uiso 0.347(4) 1 calc R U P A 2
S3' S 0.0861(8) 0.0533(7) 0.1704(4) 0.046(2) Uani 0.305(8) 1 d D U P A 3
C6' C 0.232(4) -0.024(2) 0.2205(16) 0.042(5) Uani 0.305(8) 1 d D U P A 3
H6'1 H 0.188529 -0.091214 0.251531 0.050 Uiso 0.305(8) 1 calc R U P A 3
H6'2 H 0.304692 -0.066500 0.188841 0.050 Uiso 0.305(8) 1 calc R U P A 3
P2 P 0.71232(17) 0.42015(16) 0.17890(8) 0.0197(3) Uani 1 1 d . . . . .
P1 P 0.69343(17) 0.57755(16) 0.32060(8) 0.0197(3) Uani 1 1 d . . . . .
O1 O 0.4883(7) 0.7697(6) 0.1430(3) 0.0421(13) Uani 1 1 d . . . . .
O2 O 0.3000(6) 0.6984(7) 0.3380(3) 0.0495(16) Uani 1 1 d . . . . .
C1 C 0.4933(8) 0.6790(7) 0.1787(4) 0.0278(13) Uani 1 1 d . . . . .
C2 C 0.3683(8) 0.6307(8) 0.3031(4) 0.0295(14) Uani 1 1 d . . . . .
C3 C 0.2391(7) 0.5069(8) 0.2147(3) 0.0277(14) Uani 1 1 d . . . . .
H3A H 0.180993 0.454990 0.248936 0.033 Uiso 1 1 calc R U . . .
H3B H 0.187107 0.588355 0.200157 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2941(8) 0.2529(7) 0.1740(4) 0.0293(14) Uani 1 1 d . . . . .
C5 C 0.2017(10) 0.1793(8) 0.1194(5) 0.0425(18) Uani 1 1 d D U . . .
H5A H 0.096717 0.212608 0.120363 0.051 Uiso 1 1 calc R U . A 1
H5B H 0.242364 0.200056 0.072436 0.051 Uiso 1 1 calc R U . A 1
C7 C 0.3086(9) 0.0752(8) 0.2626(5) 0.0414(17) Uani 1 1 d D U . . .
H7A H 0.284120 0.081201 0.313109 0.050 Uiso 1 1 calc R U . A 1
H7B H 0.398990 0.018872 0.258407 0.050 Uiso 1 1 calc R U . A 1
C8 C 0.3462(8) 0.2091(7) 0.2361(4) 0.0286(14) Uani 1 1 d . . . . .
C9 C 0.8433(7) 0.3751(6) 0.2511(3) 0.0228(12) Uani 1 1 d . . . . .
H9A H 0.798439 0.305417 0.280190 0.027 Uiso 1 1 calc R U . . .
H9B H 0.939500 0.342303 0.231834 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8721(6) 0.4966(7) 0.2954(3) 0.0254(15) Uani 1 1 d . . . . .
H10A H 0.934342 0.558804 0.268448 0.030 Uiso 1 1 calc R U . . .
H10B H 0.929792 0.472032 0.338476 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6813(7) 0.2700(7) 0.1300(3) 0.0241(12) Uani 1 1 d . . . . .
C12 C 0.6113(8) 0.2770(9) 0.0638(4) 0.0350(16) Uani 1 1 d . . . . .
H12 H 0.587883 0.359169 0.043176 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5758(10) 0.1597(10) 0.0279(4) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.526272 0.162478 -0.016799 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6130(10) 0.0420(9) 0.0580(5) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.589144 -0.036744 0.033779 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6849(9) 0.0365(9) 0.1231(4) 0.0424(18) Uani 1 1 d . . . . .
H15 H 0.710754 -0.045450 0.143353 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7188(9) 0.1498(7) 0.1581(4) 0.0328(15) Uani 1 1 d . . . . .
H16 H 0.769006 0.145567 0.202603 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8329(6) 0.5172(9) 0.1231(3) 0.0250(11) Uani 1 1 d . . . . .
C18 C 0.9248(8) 0.4609(9) 0.0730(4) 0.0326(15) Uani 1 1 d . . . . .
H18 H 0.916559 0.370090 0.063496 0.039 Uiso 1 1 calc R U . . .
C19 C 1.0274(8) 0.5348(12) 0.0368(3) 0.0416(19) Uani 1 1 d . . . . .
H19 H 1.087483 0.494883 0.001863 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0444(9) 0.6678(11) 0.0510(5) 0.051(2) Uani 1 1 d . . . . .
H20 H 1.117918 0.718079 0.027198 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9537(10) 0.7238(9) 0.0994(5) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.963324 0.814609 0.108763 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8484(8) 0.6524(7) 0.1353(4) 0.0330(15) Uani 1 1 d . . . . .
H22 H 0.785608 0.694320 0.168495 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7553(7) 0.7452(6) 0.3341(3) 0.0228(12) Uani 1 1 d . . . . .
C24 C 0.6653(8) 0.8494(7) 0.3125(4) 0.0273(13) Uani 1 1 d . . . . .
H24 H 0.570814 0.833189 0.289603 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7125(9) 0.9774(8) 0.3243(4) 0.0329(14) Uani 1 1 d . . . . .
H25 H 0.648286 1.047949 0.311080 0.039 Uiso 1 1 calc R U . . .
C26 C 0.8508(9) 1.0023(8) 0.3548(4) 0.0393(18) Uani 1 1 d . . . . .
H26 H 0.883749 1.089870 0.361439 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9436(10) 0.8985(8) 0.3763(5) 0.0413(18) Uani 1 1 d . . . . .
H27 H 1.039661 0.915129 0.397615 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8949(9) 0.7726(7) 0.3664(4) 0.0346(16) Uani 1 1 d . . . . .
H28 H 0.957414 0.702462 0.381920 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6645(6) 0.5235(8) 0.4109(3) 0.0223(10) Uani 1 1 d . . . . .
C30 C 0.7113(7) 0.4006(7) 0.4339(3) 0.0262(12) Uani 1 1 d . . . . .
H30 H 0.759947 0.343057 0.402219 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6877(8) 0.3623(8) 0.5019(4) 0.0317(14) Uani 1 1 d . . . . .
H31 H 0.721924 0.278861 0.517092 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6151(9) 0.4427(8) 0.5485(4) 0.0351(16) Uani 1 1 d . . . . .
H32 H 0.599322 0.415153 0.595524 0.042 Uiso 1 1 calc R U . . .
C33 C 0.5655(10) 0.5641(9) 0.5260(4) 0.0400(18) Uani 1 1 d . . . . .
H33 H 0.514901 0.620108 0.557753 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5891(9) 0.6042(8) 0.4577(4) 0.0327(15) Uani 1 1 d . . . . .
H34 H 0.553666 0.687314 0.442508 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0947(6) 0.2485(6) 0.4234(5) 0.160(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1380(6) 0.5182(6) 0.4564(3) 0.1293(18) Uani 1 1 d . . . . .
C35 C 0.2427(17) 0.3807(15) 0.4528(7) 0.087(5) Uani 1 1 d . . . . .
H35A H 0.287921 0.359352 0.499403 0.105 Uiso 1 1 calc R U . . .
H35B H 0.324328 0.389116 0.418057 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 1.936(7) . ?
Mo1 C2 1.986(7) . ?
Mo1 C3 2.207(6) . ?
Mo1 S1 2.4155(17) . ?
Mo1 P1 2.4918(17) . ?
Mo1 P2 2.5326(17) . ?
Mo1 S2 2.5504(18) . ?
S1 C3 1.749(7) . ?
S1 C4 1.793(8) . ?
S2 C8 1.760(7) . ?
S3 C6 1.80(3) . ?
S3 C7 1.833(9) . ?
C6 C5 1.43(2) . ?
S3" C5 1.758(13) . ?
S3" C6" 1.80(3) . ?
C6" C7 1.48(2) . ?
S3' C6' 1.78(2) . ?
S3' C5 1.919(11) . ?
C6' C7 1.45(2) . ?
P2 C17 1.813(7) . ?
P2 C11 1.815(7) . ?
P2 C9 1.839(6) . ?
P1 C23 1.819(7) . ?
P1 C29 1.825(6) . ?
P1 C10 1.854(6) . ?
O1 C1 1.150(9) . ?
O2 C2 1.140(9) . ?
C4 C8 1.337(10) . ?
C4 C5 1.511(10) . ?
C7 C8 1.500(10) . ?
C9 C10 1.521(9) . ?
C11 C16 1.379(10) . ?
C11 C12 1.394(9) . ?
C12 C13 1.413(11) . ?
C13 C14 1.372(15) . ?
C14 C15 1.382(12) . ?
C15 C16 1.367(11) . ?
C17 C18 1.388(9) . ?
C17 C22 1.409(11) . ?
C18 C19 1.374(10) . ?
C19 C20 1.396(16) . ?
C20 C21 1.358(14) . ?
C21 C22 1.374(11) . ?
C23 C24 1.388(9) . ?
C23 C28 1.398(9) . ?
C24 C25 1.393(10) . ?
C25 C26 1.369(11) . ?
C26 C27 1.400(12) . ?
C27 C28 1.371(10) . ?
C29 C34 1.392(10) . ?
C29 C30 1.392(10) . ?
C30 C31 1.369(9) . ?
C31 C32 1.375(11) . ?
C32 C33 1.383(12) . ?
C33 C34 1.381(10) . ?
Cl1 C35 1.958(19) . ?
Cl2 C35 1.687(13) . ?

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
C1 Mo1 C2 85.9(3) . . ?
C1 Mo1 C3 90.4(3) . . ?
C2 Mo1 C3 68.9(3) . . ?
C1 Mo1 S1 90.2(2) . . ?
C2 Mo1 S1 113.0(2) . . ?
C3 Mo1 S1 44.18(18) . . ?
C1 Mo1 P1 98.1(2) . . ?
C2 Mo1 P1 81.2(2) . . ?
C3 Mo1 P1 148.31(17) . . ?
S1 Mo1 P1 164.16(6) . . ?
C1 Mo1 P2 93.6(2) . . ?
C2 Mo1 P2 158.4(2) . . ?
C3 Mo1 P2 132.63(18) . . ?
S1 Mo1 P2 88.58(6) . . ?
P1 Mo1 P2 77.49(5) . . ?
C1 Mo1 S2 171.5(2) . . ?
C2 Mo1 S2 99.8(2) . . ?
C3 Mo1 S2 85.8(2) . . ?
S1 Mo1 S2 81.79(6) . . ?
P1 Mo1 S2 89.09(5) . . ?
P2 Mo1 S2 83.48(6) . . ?
C3 S1 C4 102.3(4) . . ?
C3 S1 Mo1 61.6(2) . . ?
C4 S1 Mo1 108.6(2) . . ?
C8 S2 Mo1 104.3(2) . . ?
C6 S3 C7 99.5(17) . . ?
C5 C6 S3 109.7(17) . . ?
C5 S3" C6" 93(2) . . ?
C7 C6" S3" 118(2) . . ?
C6' S3' C5 100.4(12) . . ?
C7 C6' S3' 108.3(14) . . ?
C17 P2 C11 104.5(3) . . ?
C17 P2 C9 101.8(3) . . ?
C11 P2 C9 104.9(3) . . ?
C17 P2 Mo1 120.2(3) . . ?
C11 P2 Mo1 117.2(2) . . ?
C9 P2 Mo1 106.3(2) . . ?
C23 P1 C29 101.6(3) . . ?
C23 P1 C10 101.7(3) . . ?
C29 P1 C10 103.9(3) . . ?
C23 P1 Mo1 121.4(2) . . ?
C29 P1 Mo1 115.1(2) . . ?
C10 P1 Mo1 111.0(2) . . ?
O1 C1 Mo1 175.1(6) . . ?
O2 C2 Mo1 175.4(7) . . ?
S1 C3 Mo1 74.3(2) . . ?
C8 C4 C5 127.8(7) . . ?
C8 C4 S1 120.6(5) . . ?
C5 C4 S1 111.6(5) . . ?
C6 C5 C4 117(2) . . ?
C4 C5 S3" 115.4(8) . . ?
C4 C5 S3' 105.9(6) . . ?
C6' C7 C8 123.9(13) . . ?
C6" C7 C8 113(2) . . ?
C8 C7 S3 114.0(6) . . ?
C4 C8 C7 121.8(7) . . ?
C4 C8 S2 124.6(6) . . ?
C7 C8 S2 113.6(5) . . ?
C10 C9 P2 107.8(4) . . ?
C9 C10 P1 111.9(4) . . ?
C16 C11 C12 119.6(7) . . ?
C16 C11 P2 121.7(5) . . ?
C12 C11 P2 118.6(6) . . ?
C11 C12 C13 118.9(8) . . ?
C14 C13 C12 119.7(8) . . ?
C13 C14 C15 120.8(8) . . ?
C16 C15 C14 119.7(9) . . ?
C15 C16 C11 121.3(7) . . ?
C18 C17 C22 117.7(7) . . ?
C18 C17 P2 122.0(7) . . ?
C22 C17 P2 119.9(5) . . ?
C19 C18 C17 120.9(9) . . ?
C18 C19 C20 120.7(8) . . ?
C21 C20 C19 118.7(7) . . ?
C20 C21 C22 121.6(9) . . ?
C21 C22 C17 120.4(8) . . ?
C24 C23 C28 118.3(6) . . ?
C24 C23 P1 120.9(5) . . ?
C28 C23 P1 120.8(5) . . ?
C23 C24 C25 120.4(6) . . ?
C26 C25 C24 120.5(7) . . ?
C25 C26 C27 119.8(7) . . ?
C28 C27 C26 119.5(7) . . ?
C27 C28 C23 121.5(7) . . ?
C34 C29 C30 118.7(6) . . ?
C34 C29 P1 119.7(6) . . ?
C30 C29 P1 121.5(5) . . ?
C31 C30 C29 120.3(6) . . ?
C30 C31 C32 121.1(7) . . ?
C31 C32 C33 119.2(7) . . ?
C34 C33 C32 120.4(7) . . ?
C33 C34 C29 120.3(7) . . ?
Cl2 C35 Cl1 102.9(8) . . ?

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
C7 S3 C6 C5 -60(3) . . . . ?
C5 S3" C6" C7 -61(4) . . . . ?
C5 S3' C6' C7 58(2) . . . . ?
C4 S1 C3 Mo1 104.6(3) . . . . ?
C3 S1 C4 C8 -59.4(7) . . . . ?
Mo1 S1 C4 C8 4.5(7) . . . . ?
C3 S1 C4 C5 118.9(6) . . . . ?
Mo1 S1 C4 C5 -177.2(5) . . . . ?
S3 C6 C5 C4 50(3) . . . . ?
C8 C4 C5 C6 -15(2) . . . . ?
S1 C4 C5 C6 167(2) . . . . ?
C8 C4 C5 S3" -20.6(13) . . . . ?
S1 C4 C5 S3" 161.3(8) . . . . ?
C8 C4 C5 S3' 29.5(11) . . . . ?
S1 C4 C5 S3' -148.7(5) . . . . ?
C6" S3" C5 C4 44.2(16) . . . . ?
S3' C6' C7 C8 -41(3) . . . . ?
S3" C6" C7 C8 47(4) . . . . ?
C6 S3 C7 C8 43.0(13) . . . . ?
C5 C4 C8 C7 -4.1(13) . . . . ?
S1 C4 C8 C7 173.9(6) . . . . ?
C5 C4 C8 S2 176.8(7) . . . . ?
S1 C4 C8 S2 -5.2(10) . . . . ?
C6' C7 C8 C4 9(2) . . . . ?
C6" C7 C8 C4 -9(2) . . . . ?
S3 C7 C8 C4 -15.5(11) . . . . ?
C6' C7 C8 S2 -171.9(19) . . . . ?
C6" C7 C8 S2 170(2) . . . . ?
S3 C7 C8 S2 163.8(5) . . . . ?
Mo1 S2 C8 C4 3.0(7) . . . . ?
Mo1 S2 C8 C7 -176.3(5) . . . . ?
C17 P2 C9 C10 72.4(5) . . . . ?
C11 P2 C9 C10 -178.9(4) . . . . ?
Mo1 P2 C9 C10 -54.1(4) . . . . ?
P2 C9 C10 P1 50.5(5) . . . . ?
C23 P1 C10 C9 -154.7(5) . . . . ?
C29 P1 C10 C9 100.1(5) . . . . ?
Mo1 P1 C10 C9 -24.2(5) . . . . ?
C17 P2 C11 C16 122.6(6) . . . . ?
C9 P2 C11 C16 15.9(6) . . . . ?
Mo1 P2 C11 C16 -101.6(6) . . . . ?
C17 P2 C11 C12 -60.5(6) . . . . ?
C9 P2 C11 C12 -167.1(5) . . . . ?
Mo1 P2 C11 C12 75.3(6) . . . . ?
C16 C11 C12 C13 2.1(10) . . . . ?
P2 C11 C12 C13 -174.9(6) . . . . ?
C11 C12 C13 C14 -1.2(12) . . . . ?
C12 C13 C14 C15 0.1(13) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C14 C15 C16 C11 0.6(12) . . . . ?
C12 C11 C16 C15 -1.8(11) . . . . ?
P2 C11 C16 C15 175.2(6) . . . . ?
C11 P2 C17 C18 -23.7(6) . . . . ?
C9 P2 C17 C18 85.2(6) . . . . ?
Mo1 P2 C17 C18 -157.9(5) . . . . ?
C11 P2 C17 C22 163.4(5) . . . . ?
C9 P2 C17 C22 -87.6(6) . . . . ?
Mo1 P2 C17 C22 29.3(6) . . . . ?
C22 C17 C18 C19 0.3(10) . . . . ?
P2 C17 C18 C19 -172.7(5) . . . . ?
C17 C18 C19 C20 1.6(11) . . . . ?
C18 C19 C20 C21 -2.3(13) . . . . ?
C19 C20 C21 C22 1.1(14) . . . . ?
C20 C21 C22 C17 0.8(13) . . . . ?
C18 C17 C22 C21 -1.5(11) . . . . ?
P2 C17 C22 C21 171.7(6) . . . . ?
C29 P1 C23 C24 -112.2(6) . . . . ?
C10 P1 C23 C24 140.7(6) . . . . ?
Mo1 P1 C23 C24 17.0(6) . . . . ?
C29 P1 C23 C28 67.7(6) . . . . ?
C10 P1 C23 C28 -39.3(6) . . . . ?
Mo1 P1 C23 C28 -163.1(5) . . . . ?
C28 C23 C24 C25 -1.2(10) . . . . ?
P1 C23 C24 C25 178.8(6) . . . . ?
C23 C24 C25 C26 2.5(11) . . . . ?
C24 C25 C26 C27 -1.9(12) . . . . ?
C25 C26 C27 C28 0.1(13) . . . . ?
C26 C27 C28 C23 1.2(14) . . . . ?
C24 C23 C28 C27 -0.6(12) . . . . ?
P1 C23 C28 C27 179.4(7) . . . . ?
C23 P1 C29 C34 44.8(6) . . . . ?
C10 P1 C29 C34 150.1(6) . . . . ?
Mo1 P1 C29 C34 -88.3(6) . . . . ?
C23 P1 C29 C30 -137.6(5) . . . . ?
C10 P1 C29 C30 -32.3(6) . . . . ?
Mo1 P1 C29 C30 89.3(5) . . . . ?
C34 C29 C30 C31 -2.1(10) . . . . ?
P1 C29 C30 C31 -179.8(5) . . . . ?
C29 C30 C31 C32 1.2(11) . . . . ?
C30 C31 C32 C33 0.0(12) . . . . ?
C31 C32 C33 C34 -0.3(13) . . . . ?
C32 C33 C34 C29 -0.7(13) . . . . ?
C30 C29 C34 C33 1.8(11) . . . . ?
P1 C29 C34 C33 179.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6'^c H6'2^c O1 0.99 2.50 3.45(4) 160.1 1_545 yes
C9 H9A S2 0.99 3.00 3.577(6) 118.2 . yes
C10 H10B Cl2 0.99 2.91 3.834(7) 154.8 1_655 yes
C28 H28 Cl2 0.95 2.84 3.769(9) 167.9 1_655 yes
C35 H35B S2 0.99 2.81 3.692(13) 149.0 . yes

_refine_diff_density_max         1.209
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_BE-98-1Z2
_database_code_depnum_ccdc_archive 'CCDC 2094530'
loop_
_audit_author_name
_audit_author_address
'Carola Schulzke'
;Universitaet Greifswald
Germany
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Mo O2 P2 S3'
_chemical_formula_sum            'C33 H30 Mo O2 P2 S3'
_chemical_formula_weight         712.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.235(3)
_cell_length_b                   11.186(2)
_cell_length_c                   20.632(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                90
_cell_volume                     3109.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    35877
_cell_measurement_theta_min      6.1
_cell_measurement_theta_max      59.0

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_process_details   'face indexed'

_exptl_absorpt_special_details   
;
programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            35036
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8574
_reflns_number_gt                5092
_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       'X-Area by STOE & Cie GmbH 2010'
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0756P)²+4.8397P] 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       0.0076(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8574
_refine_ls_number_parameters     390
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.074
_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
Mo1 Mo 0.20148(3) 0.27439(4) 0.22454(2) 0.02883(13) Uani 1 1 d . . . . .
S1 S 0.16340(10) 0.23583(11) 0.32581(7) 0.0345(3) Uani 1 1 d . . . . .
S2 S 0.26470(10) 0.07550(11) 0.24476(7) 0.0346(3) Uani 1 1 d . . . . .
S3 S 0.27306(15) -0.05472(14) 0.46957(8) 0.0509(5) Uani 0.935(4) 1 d D U P A 1
S3' S 0.3373(18) -0.095(2) 0.4469(12) 0.051(6) Uani 0.065(4) 1 d D U P A 2
P1 P 0.21085(9) 0.49232(11) 0.24890(7) 0.0299(3) Uani 1 1 d . . . . .
P2 P 0.36227(9) 0.33384(11) 0.21224(6) 0.0288(3) Uani 1 1 d . . . . .
O1 O -0.0167(3) 0.3660(4) 0.1649(3) 0.0682(14) Uani 1 1 d . . . . .
O2 O 0.1530(3) 0.2163(4) 0.0696(2) 0.0613(12) Uani 1 1 d . . . . .
C1 C 0.0636(4) 0.3342(5) 0.1876(3) 0.0427(13) Uani 1 1 d . . . . .
C2 C 0.1750(4) 0.2413(5) 0.1261(2) 0.0370(11) Uani 1 1 d . . . . .
C3 C 0.2111(4) 0.0963(4) 0.3577(3) 0.0342(10) Uani 1 1 d . . . . .
C4 C 0.1919(4) 0.0625(5) 0.4224(3) 0.0395(11) Uani 1 1 d D U . . .
H4A H 0.122198 0.035588 0.411036 0.047 Uiso 1 1 calc R U . A 1
H4B H 0.200397 0.134036 0.451925 0.047 Uiso 1 1 calc R U . A 1
C5 C 0.2664(4) -0.1533(5) 0.3990(3) 0.0388(12) Uani 0.935(4) 1 d D U P A 1
H5A H 0.306469 -0.225863 0.416385 0.047 Uiso 0.935(4) 1 calc R U P A 1
H5B H 0.196710 -0.178399 0.376564 0.047 Uiso 0.935(4) 1 calc R U P A 1
C5' C 0.215(4) -0.061(4) 0.451(5) 0.046(9) Uani 0.065(4) 1 d D U P A 2
H5'1 H 0.165969 -0.119040 0.423283 0.055 Uiso 0.065(4) 1 calc R U P A 2
H5'2 H 0.215248 -0.064165 0.498755 0.055 Uiso 0.065(4) 1 calc R U P A 2
C6 C 0.3044(4) -0.0915(5) 0.3478(3) 0.0395(11) Uani 1 1 d D U . . .
H6A H 0.293748 -0.144690 0.307747 0.047 Uiso 1 1 calc R U . A 1
H6B H 0.376868 -0.079609 0.368683 0.047 Uiso 1 1 calc R U . A 1
C7 C 0.2570(4) 0.0278(4) 0.3231(3) 0.0357(11) Uani 1 1 d . . . . .
C8 C 0.3705(3) 0.4979(4) 0.2053(3) 0.0316(10) Uani 1 1 d . . . . .
H8A H 0.439498 0.522556 0.211133 0.038 Uiso 1 1 calc R U . . .
H8B H 0.326900 0.526012 0.160116 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3367(4) 0.5490(4) 0.2622(3) 0.0353(11) Uani 1 1 d . . . . .
H9A H 0.336487 0.637422 0.260490 0.042 Uiso 1 1 calc R U . . .
H9B H 0.381995 0.523194 0.307399 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4718(3) 0.3043(4) 0.2867(2) 0.0291(9) Uani 1 1 d . . . . .
C11 C 0.4653(4) 0.2503(4) 0.3458(3) 0.0331(10) Uani 1 1 d . . . . .
H11 H 0.402614 0.226967 0.348660 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5510(4) 0.2308(5) 0.4007(3) 0.0369(11) Uani 1 1 d . . . . .
H12 H 0.546700 0.192467 0.440722 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6421(4) 0.2664(4) 0.3978(3) 0.0367(11) Uani 1 1 d . . . . .
H13 H 0.700275 0.252100 0.435617 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6491(4) 0.3229(4) 0.3401(3) 0.0354(11) Uani 1 1 d . . . . .
H14 H 0.711652 0.349097 0.338305 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5641(4) 0.3410(4) 0.2847(3) 0.0329(10) Uani 1 1 d . . . . .
H15 H 0.568935 0.379104 0.244784 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3997(4) 0.2725(4) 0.1425(2) 0.0321(10) Uani 1 1 d . . . . .
C17 C 0.4200(4) 0.1498(4) 0.1426(3) 0.0353(11) Uani 1 1 d . . . . .
H17 H 0.416907 0.101442 0.179717 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4442(4) 0.0988(5) 0.0894(3) 0.0400(12) Uani 1 1 d . . . . .
H19 H 0.458372 0.015732 0.090072 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4481(4) 0.1685(6) 0.0352(3) 0.0471(13) Uani 1 1 d . . . . .
H20 H 0.465026 0.133151 -0.001391 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4274(5) 0.2891(6) 0.0338(3) 0.0526(15) Uani 1 1 d . . . . .
H21 H 0.429300 0.336511 -0.003980 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4037(4) 0.3410(5) 0.0878(3) 0.0436(13) Uani 1 1 d . . . . .
H22 H 0.390223 0.424276 0.086998 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1402(4) 0.5985(5) 0.1830(3) 0.0361(11) Uani 1 1 d . . . . .
C24 C 0.1135(4) 0.5693(5) 0.1152(3) 0.0464(13) Uani 1 1 d . . . . .
H24 H 0.126186 0.491225 0.101947 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0675(5) 0.6540(6) 0.0655(3) 0.0568(16) Uani 1 1 d . . . . .
H25 H 0.049872 0.633483 0.018387 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0477(5) 0.7665(6) 0.0840(4) 0.0549(16) Uani 1 1 d . . . . .
H26 H 0.014792 0.822939 0.049806 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0753(4) 0.7975(5) 0.1520(4) 0.0536(16) Uani 1 1 d . . . . .
H27 H 0.062512 0.875933 0.164696 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1220(4) 0.7143(5) 0.2023(3) 0.0407(12) Uani 1 1 d . . . . .
H28 H 0.141440 0.735790 0.249345 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1814(4) 0.5308(4) 0.3260(3) 0.0331(10) Uani 1 1 d . . . . .
C30 C 0.0856(4) 0.5588(4) 0.3232(3) 0.0365(11) Uani 1 1 d . . . . .
H30 H 0.035469 0.567433 0.279958 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0619(4) 0.5745(5) 0.3827(3) 0.0461(13) Uani 1 1 d . . . . .
H31 H -0.004070 0.594763 0.379969 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1332(5) 0.5610(5) 0.4459(3) 0.0495(14) Uani 1 1 d . . . . .
H32 H 0.116920 0.571901 0.486653 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2291(5) 0.5314(6) 0.4490(3) 0.0525(15) Uani 1 1 d . . . . .
H33 H 0.278836 0.520839 0.492181 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2529(4) 0.5170(5) 0.3896(3) 0.0432(13) Uani 1 1 d . . . . .
H34 H 0.319082 0.497393 0.392398 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.978(4) . ?
Mo1 C1 1.979(5) . ?
Mo1 S1 2.3614(14) . ?
Mo1 S2 2.3856(14) . ?
Mo1 P2 2.4739(14) . ?
Mo1 P1 2.4839(14) . ?
S1 C3 1.744(5) . ?
S2 C7 1.740(5) . ?
S3 C5 1.804(6) . ?
S3 C4 1.810(6) . ?
S3' C5' 1.80(2) . ?
S3' C6 1.94(2) . ?
P1 C29 1.822(5) . ?
P1 C9 1.836(5) . ?
P1 C23 1.841(5) . ?
P2 C16 1.821(5) . ?
P2 C10 1.832(5) . ?
P2 C8 1.848(5) . ?
O1 C1 1.144(6) . ?
O2 C2 1.140(6) . ?
C3 C7 1.350(7) . ?
C3 C4 1.494(7) . ?
C4 C5' 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6 C7 1.508(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.515(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.388(6) . ?
C10 C11 1.391(7) . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C22 1.381(7) . ?
C16 C17 1.403(7) . ?
C17 C19 1.376(7) . ?
C17 H17 0.9500 . ?
C19 C20 1.378(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.365(8) . ?
C23 C28 1.403(7) . ?
C24 C25 1.394(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.381(7) . ?
C29 C34 1.387(7) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mo1 C1 80.3(2) . . ?
C2 Mo1 S1 148.49(16) . . ?
C1 Mo1 S1 85.42(18) . . ?
C2 Mo1 S2 86.61(16) . . ?
C1 Mo1 S2 130.84(16) . . ?
S1 Mo1 S2 81.73(4) . . ?
C2 Mo1 P2 79.68(16) . . ?
C1 Mo1 P2 134.85(16) . . ?
S1 Mo1 P2 128.61(5) . . ?
S2 Mo1 P2 87.67(4) . . ?
C2 Mo1 P1 111.82(16) . . ?
C1 Mo1 P1 74.22(16) . . ?
S1 Mo1 P1 90.74(4) . . ?
S2 Mo1 P1 152.53(5) . . ?
P2 Mo1 P1 76.46(4) . . ?
C3 S1 Mo1 108.95(18) . . ?
C7 S2 Mo1 108.39(17) . . ?
C5 S3 C4 98.6(3) . . ?
C5' S3' C6 98(3) . . ?
C29 P1 C9 106.1(2) . . ?
C29 P1 C23 105.5(2) . . ?
C9 P1 C23 99.3(2) . . ?
C29 P1 Mo1 113.33(15) . . ?
C9 P1 Mo1 110.80(16) . . ?
C23 P1 Mo1 120.19(18) . . ?
C16 P2 C10 102.0(2) . . ?
C16 P2 C8 105.8(2) . . ?
C10 P2 C8 100.7(2) . . ?
C16 P2 Mo1 119.71(17) . . ?
C10 P2 Mo1 115.55(15) . . ?
C8 P2 Mo1 111.00(15) . . ?
O1 C1 Mo1 178.0(6) . . ?
O2 C2 Mo1 174.0(5) . . ?
C7 C3 C4 125.9(5) . . ?
C7 C3 S1 120.3(4) . . ?
C4 C3 S1 113.7(4) . . ?
C3 C4 C5' 120(3) . . ?
C3 C4 S3 113.3(4) . . ?
C3 C4 H4A 108.9 . . ?
S3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
S3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 S3 110.4(4) . . ?
C6 C5 H5A 109.6 . . ?
S3 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
S3 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5' S3' 106.0(19) . . ?
C4 C5' H5'1 110.5 . . ?
S3' C5' H5'1 110.5 . . ?
C4 C5' H5'2 110.5 . . ?
S3' C5' H5'2 110.5 . . ?
H5'1 C5' H5'2 108.7 . . ?
C5 C6 C7 114.9(5) . . ?
C7 C6 S3' 107.8(8) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C3 C7 C6 124.3(5) . . ?
C3 C7 S2 120.2(4) . . ?
C6 C7 S2 115.5(4) . . ?
C9 C8 P2 105.7(3) . . ?
C9 C8 H8A 110.6 . . ?
P2 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
P2 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 P1 107.0(3) . . ?
C8 C9 H9A 110.3 . . ?
P1 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
P1 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C15 C10 C11 119.0(4) . . ?
C15 C10 P2 118.7(4) . . ?
C11 C10 P2 122.3(4) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C10 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C22 C16 C17 118.8(5) . . ?
C22 C16 P2 122.5(4) . . ?
C17 C16 P2 118.7(4) . . ?
C19 C17 C16 120.6(5) . . ?
C19 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C19 C20 119.9(5) . . ?
C17 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C16 C22 C21 120.5(5) . . ?
C16 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C28 119.7(5) . . ?
C24 C23 P1 120.5(4) . . ?
C28 C23 P1 119.5(4) . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C30 C29 C34 118.6(5) . . ?
C30 C29 P1 121.3(4) . . ?
C34 C29 P1 119.6(4) . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.7(5) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.162



