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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s1
_database_code_depnum_ccdc_archive 'CCDC 2307044'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
#
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 Hg P4 S2, C4 H8 O'
_chemical_formula_sum            'C66 H58 Hg O P4 S2'
_chemical_formula_weight         1255.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.571(5)
_cell_length_b                   14.090(3)
_cell_length_c                   20.038(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.893(5)
_cell_angle_gamma                90
_cell_volume                     5824.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    2.866
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture P2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4803
_reflns_number_total             5923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.085
_refine_diff_density_min         -3.237
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+303.5480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2381
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Hg1 Hg 0.500000 0.26663(5) 0.750000 0.0320(2) Uani 1 2 d S T P . .
S1 S 0.72395(14) 0.2777(3) 0.81382(19) 0.0357(7) Uani 1 1 d . . . . .
P1 P 0.63784(14) 0.3383(2) 0.77132(19) 0.0300(7) Uani 1 1 d . . . . .
P2 P 0.56961(15) 0.1709(2) 0.6681(2) 0.0305(7) Uani 1 1 d . . . . .
O1S O 0.500000 -0.3259(16) 0.750000 0.121(10) Uani 1 2 d S T P . .
C1 C 0.5699(6) 0.2645(8) 0.7206(6) 0.026(2) Uani 1 1 d . . . . .
C1S C 0.5504(11) -0.2724(18) 0.7603(15) 0.092(7) Uani 1 1 d . . . . .
H1SA H 0.558870 -0.286305 0.718300 0.110 Uiso 1 1 calc R . . . .
H1SB H 0.590329 -0.285189 0.812771 0.110 Uiso 1 1 calc R . . . .
C2 C 0.6359(6) 0.3965(9) 0.8521(8) 0.034(3) Uani 1 1 d . . . . .
C2S C 0.5292(13) -0.171(2) 0.755(2) 0.134(12) Uani 1 1 d . . . . .
H2SA H 0.560696 -0.136679 0.804373 0.161 Uiso 1 1 calc R . . . .
H2SB H 0.527072 -0.138989 0.709721 0.161 Uiso 1 1 calc R . . . .
C3 C 0.6791(7) 0.3662(11) 0.9313(9) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.709188 0.316464 0.943102 0.053 Uiso 1 1 calc R . . . .
C4 C 0.6766(8) 0.4111(12) 0.9920(10) 0.053(4) Uani 1 1 d . . . . .
H4 H 0.705143 0.391199 1.045481 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6336(8) 0.4833(12) 0.9754(10) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.633450 0.513615 1.017675 0.066 Uiso 1 1 calc R . . . .
C6 C 0.5907(8) 0.5125(13) 0.8987(11) 0.057(4) Uani 1 1 d . . . . .
H6 H 0.560269 0.561268 0.887585 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5925(7) 0.4698(11) 0.8375(9) 0.044(3) Uani 1 1 d . . . . .
H7 H 0.563497 0.490947 0.784471 0.052 Uiso 1 1 calc R . . . .
C8 C 0.6277(6) 0.4400(9) 0.7102(7) 0.032(3) Uani 1 1 d . . . . .
C9 C 0.5675(6) 0.4655(10) 0.6426(8) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.531299 0.424867 0.625075 0.048 Uiso 1 1 calc R . . . .
C10 C 0.5595(7) 0.5482(10) 0.6008(8) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.518070 0.563323 0.555480 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6107(8) 0.6085(12) 0.6239(9) 0.055(4) Uani 1 1 d . . . . .
H11 H 0.604687 0.666022 0.595984 0.066 Uiso 1 1 calc R . . . .
C12 C 0.6706(9) 0.5841(14) 0.6880(10) 0.067(5) Uani 1 1 d . . . . .
H12 H 0.706713 0.623979 0.703023 0.080 Uiso 1 1 calc R . . . .
C13 C 0.6795(7) 0.5023(11) 0.7314(9) 0.047(4) Uani 1 1 d . . . . .
H13 H 0.721298 0.487988 0.776370 0.057 Uiso 1 1 calc R . . . .
C14 C 0.5995(7) 0.1964(10) 0.6031(8) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.5599(9) 0.2397(11) 0.5305(10) 0.053(4) Uani 1 1 d . . . . .
H15 H 0.516249 0.253247 0.512987 0.064 Uiso 1 1 calc R . . . .
C16 C 0.5821(10) 0.2639(13) 0.4829(11) 0.064(5) Uani 1 1 d . . . . .
H16 H 0.553276 0.291206 0.432102 0.077 Uiso 1 1 calc R . . . .
C17 C 0.6465(10) 0.2484(13) 0.5087(12) 0.067(5) Uani 1 1 d . . . . .
H17 H 0.662324 0.267705 0.476902 0.080 Uiso 1 1 calc R . . . .
C18 C 0.6875(8) 0.2044(13) 0.5816(11) 0.061(5) Uani 1 1 d . . . . .
H18 H 0.731177 0.190875 0.598861 0.074 Uiso 1 1 calc R . . . .
C19 C 0.6642(7) 0.1801(12) 0.6293(9) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.692671 0.152215 0.679953 0.055 Uiso 1 1 calc R . . . .
C20 C 0.6158(6) 0.0673(8) 0.7250(8) 0.033(3) Uani 1 1 d . . . . .
C21 C 0.6320(7) -0.0062(11) 0.6929(10) 0.049(4) Uani 1 1 d . . . . .
H21 H 0.617419 -0.004559 0.638228 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6696(9) -0.0827(10) 0.7398(14) 0.066(6) Uani 1 1 d . . . . .
H22 H 0.680371 -0.132686 0.717096 0.079 Uiso 1 1 calc R . . . .
C23 C 0.6910(9) -0.0853(16) 0.8190(14) 0.077(6) Uani 1 1 d . . . . .
H23 H 0.716943 -0.136898 0.851021 0.093 Uiso 1 1 calc R . . . .
C24 C 0.6754(8) -0.0154(14) 0.8518(13) 0.072(6) Uani 1 1 d . . . . .
H24 H 0.689276 -0.018649 0.906194 0.086 Uiso 1 1 calc R . . . .
C25 C 0.6385(6) 0.0626(12) 0.8048(10) 0.049(4) Uani 1 1 d . . . . .
H25 H 0.629125 0.112892 0.828606 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4861(6) 0.1285(9) 0.6006(8) 0.035(3) Uani 1 1 d . . . . .
C27 C 0.4363(6) 0.1961(10) 0.5606(7) 0.034(3) Uani 1 1 d . . . . .
H27 H 0.445720 0.261742 0.571405 0.041 Uiso 1 1 calc R . . . .
C28 C 0.3730(7) 0.1667(11) 0.5050(8) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.339381 0.212135 0.477556 0.053 Uiso 1 1 calc R . . . .
C29 C 0.3599(7) 0.0718(12) 0.4903(9) 0.050(4) Uani 1 1 d . . . . .
H29 H 0.317071 0.051782 0.451478 0.060 Uiso 1 1 calc R . . . .
C30 C 0.4082(7) 0.0044(11) 0.5312(9) 0.049(4) Uani 1 1 d . . . . .
H30 H 0.398132 -0.061256 0.521778 0.059 Uiso 1 1 calc R . . . .
C31 C 0.4713(7) 0.0335(10) 0.5860(9) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.504553 -0.012533 0.613551 0.053 Uiso 1 1 calc R . . . .


_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
Hg1 C1 2.096(11) . ?
Hg1 C1 2.096(11) 2_656 ?
S1 P1 1.994(4) . ?
P1 C1 1.750(11) . ?
P1 C2 1.839(13) . ?
P1 C8 1.812(13) . ?
P2 C1 1.684(12) . ?
P2 C14 1.844(14) . ?
P2 C20 1.819(12) . ?
P2 C26 1.840(13) . ?
O1S C1S 1.37(3) . ?
O1S C1S 1.37(3) 2_656 ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.50(3) . ?
C2 C3 1.41(2) . ?
C2 C7 1.397(19) . ?
C2S C2S 1.34(5) 2_656 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.37(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(18) . ?
C8 C13 1.407(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 C19 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(19) . ?
C20 C25 1.38(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.35(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.408(18) . ?
C26 C31 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(2) . ?
C31 H31 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
C1 Hg1 C1 178.3(7) . 2_656 ?
C1 P1 S1 116.7(5) . . ?
C1 P1 C2 107.7(5) . . ?
C1 P1 C8 109.9(6) . . ?
C2 P1 S1 110.1(4) . . ?
C8 P1 S1 110.6(4) . . ?
C8 P1 C2 100.6(6) . . ?
C1 P2 C14 114.9(6) . . ?
C1 P2 C20 116.6(6) . . ?
C1 P2 C26 109.7(6) . . ?
C20 P2 C14 104.3(6) . . ?
C20 P2 C26 105.5(6) . . ?
C26 P2 C14 104.9(6) . . ?
C1S O1S C1S 113(2) 2_656 . ?
P1 C1 Hg1 119.8(6) . . ?
P2 C1 Hg1 117.5(6) . . ?
P2 C1 P1 120.5(7) . . ?
O1S C1S H1SA 110.7 . . ?
O1S C1S H1SB 110.7 . . ?
O1S C1S C2S 105.2(19) . . ?
H1SA C1S H1SB 108.8 . . ?
C2S C1S H1SA 110.7 . . ?
C2S C1S H1SB 110.7 . . ?
C3 C2 P1 119.4(11) . . ?
C7 C2 P1 121.8(11) . . ?
C7 C2 C3 118.8(12) . . ?
C1S C2S H2SA 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
C2S C2S C1S 108.2(14) 2_656 . ?
C2S C2S H2SA 110.0 2_656 . ?
C2S C2S H2SB 110.0 2_656 . ?
H2SA C2S H2SB 108.4 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(14) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(16) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(15) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(15) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(14) . . ?
C6 C7 H7 119.3 . . ?
C9 C8 P1 122.7(10) . . ?
C9 C8 C13 116.0(12) . . ?
C13 C8 P1 121.2(10) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(13) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(14) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(15) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(15) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.3(14) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 P2 120.6(12) . . ?
C15 C14 C19 118.4(14) . . ?
C19 C14 P2 120.8(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(17) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(18) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(15) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(16) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(16) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P2 123.2(12) . . ?
C25 C20 P2 119.1(10) . . ?
C25 C20 C21 117.6(13) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(16) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(16) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(18) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 120(2) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 121.4(16) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 P2 118.5(10) . . ?
C31 C26 P2 122.1(10) . . ?
C31 C26 C27 119.3(12) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(13) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(13) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(13) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(14) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.5(14) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?

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

data_MJ-035_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2307045'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-20 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         'C31 H26 P2 S'
_chemical_formula_sum            'C31 H26 P2 S'
_chemical_formula_weight         492.52
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

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

#

_cell_length_a                   9.72967(4)
_cell_length_b                   15.22975(6)
_cell_length_c                   16.93649(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.2641(4)
_cell_angle_gamma                90
_cell_volume                     2509.046(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52311
_cell_measurement_theta_min      2.8920
_cell_measurement_theta_max      76.5660
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.408
_exptl_crystal_size_min          0.257
_exptl_absorpt_coefficient_mu    2.476
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            74641
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.904
_diffrn_reflns_theta_max         76.807
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5211
_reflns_number_gt                5090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.4035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5211
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.53285(3) 0.53412(2) 0.77537(2) 0.01471(8) Uani 1 1 d . . . . .
C1 C 0.59100(13) 0.57391(8) 0.68649(8) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.665560 0.544322 0.662844 0.021 Uiso 1 1 calc R U . . .
S1 S 0.35314(3) 0.58171(2) 0.80603(2) 0.01848(8) Uani 1 1 d . . . . .
P2 P 0.52338(3) 0.66239(2) 0.63887(2) 0.01462(8) Uani 1 1 d . . . . .
C2 C 0.66148(13) 0.55213(8) 0.85437(8) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.62274(14) 0.55824(9) 0.93293(8) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.528066 0.557447 0.945490 0.026 Uiso 1 1 calc R U . . .
C4 C 0.72204(16) 0.56549(10) 0.99319(8) 0.0258(3) Uani 1 1 d . . . . .
H4 H 0.695181 0.568664 1.046702 0.031 Uiso 1 1 calc R U . . .
C5 C 0.86036(15) 0.56807(9) 0.97474(9) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.928172 0.572846 1.015737 0.030 Uiso 1 1 calc R U . . .
C6 C 0.89974(15) 0.56371(10) 0.89676(9) 0.0264(3) Uani 1 1 d . . . . .
H6 H 0.994387 0.566165 0.884305 0.032 Uiso 1 1 calc R U . . .
C7 C 0.80052(14) 0.55572(9) 0.83652(8) 0.0227(3) Uani 1 1 d . . . . .
H7 H 0.827812 0.552697 0.783079 0.027 Uiso 1 1 calc R U . . .
C8 C 0.52759(13) 0.41428(8) 0.76894(8) 0.0170(3) Uani 1 1 d . . . . .
C9 C 0.51465(14) 0.37236(9) 0.69598(8) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.517747 0.405810 0.648706 0.027 Uiso 1 1 calc R U . . .
C10 C 0.49719(16) 0.28168(10) 0.69206(9) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.489457 0.253489 0.642121 0.033 Uiso 1 1 calc R U . . .
C11 C 0.49104(15) 0.23235(9) 0.76073(9) 0.0263(3) Uani 1 1 d . . . . .
H11 H 0.476794 0.170714 0.757838 0.032 Uiso 1 1 calc R U . . .
C12 C 0.50572(15) 0.27316(9) 0.83358(9) 0.0253(3) Uani 1 1 d . . . . .
H12 H 0.502956 0.239324 0.880639 0.030 Uiso 1 1 calc R U . . .
C13 C 0.52450(14) 0.36358(9) 0.83785(8) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.535304 0.391166 0.887914 0.026 Uiso 1 1 calc R U . . .
C14 C 0.49944(13) 0.75972(8) 0.69809(7) 0.0165(2) Uani 1 1 d . . . . .
C15 C 0.61038(14) 0.78850(9) 0.74507(8) 0.0210(3) Uani 1 1 d . . . . .
H15 H 0.691259 0.753793 0.749887 0.025 Uiso 1 1 calc R U . . .
C16 C 0.60183(15) 0.86812(10) 0.78470(8) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.677432 0.888268 0.816188 0.030 Uiso 1 1 calc R U . . .
C17 C 0.48279(16) 0.91834(9) 0.77833(8) 0.0251(3) Uani 1 1 d . . . . .
H17 H 0.477929 0.973116 0.804952 0.030 Uiso 1 1 calc R U . . .
C18 C 0.37132(15) 0.88909(10) 0.73349(9) 0.0249(3) Uani 1 1 d . . . . .
H18 H 0.289532 0.923092 0.730276 0.030 Uiso 1 1 calc R U . . .
C19 C 0.37934(14) 0.80989(9) 0.69318(8) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.303032 0.789796 0.662229 0.025 Uiso 1 1 calc R U . . .
C20 C 0.64049(13) 0.69390(9) 0.56207(7) 0.0171(2) Uani 1 1 d . . . . .
C21 C 0.68183(14) 0.78076(9) 0.55133(8) 0.0204(3) Uani 1 1 d . . . . .
H21 H 0.656018 0.824619 0.588030 0.024 Uiso 1 1 calc R U . . .
C22 C 0.76101(14) 0.80318(9) 0.48672(8) 0.0231(3) Uani 1 1 d . . . . .
H22 H 0.788782 0.862379 0.479434 0.028 Uiso 1 1 calc R U . . .
C23 C 0.79938(14) 0.73941(10) 0.43305(8) 0.0231(3) Uani 1 1 d . . . . .
H23 H 0.853592 0.754785 0.389176 0.028 Uiso 1 1 calc R U . . .
C24 C 0.75828(14) 0.65311(9) 0.44370(8) 0.0224(3) Uani 1 1 d . . . . .
H24 H 0.784329 0.609489 0.406834 0.027 Uiso 1 1 calc R U . . .
C25 C 0.67945(14) 0.62990(9) 0.50773(8) 0.0203(3) Uani 1 1 d . . . . .
H25 H 0.651968 0.570594 0.514635 0.024 Uiso 1 1 calc R U . . .
C26 C 0.36301(13) 0.64805(8) 0.58245(8) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.33319(15) 0.70583(9) 0.51999(8) 0.0245(3) Uani 1 1 d . . . . .
H27 H 0.396138 0.751367 0.508041 0.029 Uiso 1 1 calc R U . . .
C28 C 0.21275(16) 0.69715(10) 0.47552(9) 0.0275(3) Uani 1 1 d . . . . .
H28 H 0.192885 0.736882 0.433561 0.033 Uiso 1 1 calc R U . . .
C29 C 0.12141(14) 0.63037(9) 0.49242(8) 0.0236(3) Uani 1 1 d . . . . .
H29 H 0.039158 0.623898 0.461700 0.028 Uiso 1 1 calc R U . . .
C30 C 0.14991(14) 0.57298(9) 0.55409(8) 0.0231(3) Uani 1 1 d . . . . .
H30 H 0.086583 0.527561 0.565742 0.028 Uiso 1 1 calc R U . . .
C31 C 0.27075(14) 0.58137(9) 0.59919(8) 0.0202(3) Uani 1 1 d . . . . .
H31 H 0.289946 0.541609 0.641224 0.024 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
P1 C1 1.7294(13) . ?
P1 C8 1.8291(13) . ?
P1 C2 1.8324(13) . ?
P1 S1 1.9729(4) . ?
C1 P2 1.6959(13) . ?
C1 H1 0.9500 . ?
P2 C14 1.8078(13) . ?
P2 C20 1.8126(13) . ?
P2 C26 1.8247(13) . ?
C2 C7 1.3937(19) . ?
C2 C3 1.3940(19) . ?
C3 C4 1.3942(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.3941(19) . ?
C8 C13 1.4002(18) . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.3971(18) . ?
C14 C15 1.3972(18) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3958(18) . ?
C20 C25 1.3986(19) . ?
C21 C22 1.3945(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3877(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.3888(19) . ?
C26 C27 1.4014(19) . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3937(19) . ?
C30 H30 0.9500 . ?
C31 H31 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
C1 P1 C8 107.88(6) . . ?
C1 P1 C2 110.60(6) . . ?
C8 P1 C2 102.16(6) . . ?
C1 P1 S1 114.15(5) . . ?
C8 P1 S1 111.00(4) . . ?
C2 P1 S1 110.36(5) . . ?
P2 C1 P1 124.16(8) . . ?
P2 C1 H1 117.9 . . ?
P1 C1 H1 117.9 . . ?
C1 P2 C14 116.17(6) . . ?
C1 P2 C20 107.95(6) . . ?
C14 P2 C20 105.77(6) . . ?
C1 P2 C26 118.18(6) . . ?
C14 P2 C26 105.64(6) . . ?
C20 P2 C26 101.52(6) . . ?
C7 C2 C3 119.25(12) . . ?
C7 C2 P1 119.87(10) . . ?
C3 C2 P1 120.81(10) . . ?
C2 C3 C4 120.42(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.79(13) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.20(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.02(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.29(13) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C13 118.89(12) . . ?
C9 C8 P1 120.77(10) . . ?
C13 C8 P1 120.11(10) . . ?
C10 C9 C8 120.32(13) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.30(14) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.87(13) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.07(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.51(13) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 119.80(12) . . ?
C19 C14 P2 122.22(10) . . ?
C15 C14 P2 117.76(10) . . ?
C16 C15 C14 119.68(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.09(13) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.46(13) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.83(13) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.10(13) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 119.44(12) . . ?
C21 C20 P2 122.14(10) . . ?
C25 C20 P2 118.14(10) . . ?
C22 C21 C20 120.01(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.27(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.73(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.60(13) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.95(13) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C31 C26 C27 119.29(12) . . ?
C31 C26 P2 121.99(10) . . ?
C27 C26 P2 118.72(10) . . ?
C28 C27 C26 120.60(13) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.79(13) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.04(13) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.52(13) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.76(12) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?

#

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
C8 P1 C1 P2 137.66(9) . . . . ?
C2 P1 C1 P2 -111.38(9) . . . . ?
S1 P1 C1 P2 13.78(11) . . . . ?
P1 C1 P2 C14 48.52(11) . . . . ?
P1 C1 P2 C20 167.04(8) . . . . ?
P1 C1 P2 C26 -78.64(10) . . . . ?
C1 P1 C2 C7 -28.18(13) . . . . ?
C8 P1 C2 C7 86.44(12) . . . . ?
S1 P1 C2 C7 -155.46(10) . . . . ?
C1 P1 C2 C3 154.86(11) . . . . ?
C8 P1 C2 C3 -90.52(12) . . . . ?
S1 P1 C2 C3 27.58(12) . . . . ?
C7 C2 C3 C4 -1.7(2) . . . . ?
P1 C2 C3 C4 175.28(11) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C3 C2 C7 C6 1.2(2) . . . . ?
P1 C2 C7 C6 -175.85(11) . . . . ?
C5 C6 C7 C2 0.0(2) . . . . ?
C1 P1 C8 C9 -24.63(13) . . . . ?
C2 P1 C8 C9 -141.23(11) . . . . ?
S1 P1 C8 C9 101.13(11) . . . . ?
C1 P1 C8 C13 160.93(11) . . . . ?
C2 P1 C8 C13 44.34(12) . . . . ?
S1 P1 C8 C13 -73.30(11) . . . . ?
C13 C8 C9 C10 0.8(2) . . . . ?
P1 C8 C9 C10 -173.69(11) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C11 C12 C13 C8 0.5(2) . . . . ?
C9 C8 C13 C12 -1.4(2) . . . . ?
P1 C8 C13 C12 173.11(11) . . . . ?
C1 P2 C14 C19 -135.65(11) . . . . ?
C20 P2 C14 C19 104.65(11) . . . . ?
C26 P2 C14 C19 -2.49(13) . . . . ?
C1 P2 C14 C15 49.69(12) . . . . ?
C20 P2 C14 C15 -70.02(11) . . . . ?
C26 P2 C14 C15 -177.15(10) . . . . ?
C19 C14 C15 C16 -1.9(2) . . . . ?
P2 C14 C15 C16 172.90(10) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C16 C17 C18 C19 -1.4(2) . . . . ?
C17 C18 C19 C14 0.2(2) . . . . ?
C15 C14 C19 C18 1.4(2) . . . . ?
P2 C14 C19 C18 -173.14(11) . . . . ?
C1 P2 C20 C21 -132.22(11) . . . . ?
C14 P2 C20 C21 -7.25(12) . . . . ?
C26 P2 C20 C21 102.84(11) . . . . ?
C1 P2 C20 C25 53.93(12) . . . . ?
C14 P2 C20 C25 178.90(10) . . . . ?
C26 P2 C20 C25 -71.01(11) . . . . ?
C25 C20 C21 C22 0.2(2) . . . . ?
P2 C20 C21 C22 -173.61(10) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C20 0.2(2) . . . . ?
C21 C20 C25 C24 -0.1(2) . . . . ?
P2 C20 C25 C24 173.87(10) . . . . ?
C1 P2 C26 C31 24.08(14) . . . . ?
C14 P2 C26 C31 -107.96(12) . . . . ?
C20 P2 C26 C31 141.85(11) . . . . ?
C1 P2 C26 C27 -155.37(11) . . . . ?
C14 P2 C26 C27 72.59(12) . . . . ?
C20 P2 C26 C27 -37.60(12) . . . . ?
C31 C26 C27 C28 0.4(2) . . . . ?
P2 C26 C27 C28 179.84(12) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C31 -0.5(2) . . . . ?
C27 C26 C31 C30 -0.3(2) . . . . ?
P2 C26 C31 C30 -179.72(10) . . . . ?
C29 C30 C31 C26 0.3(2) . . . . ?

#

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.057
######### additional information out of the cif_od #######  
_audit_creation_date             2022-03-25
_cell_oxdiff_length_a            9.73060(7)
_cell_oxdiff_length_b            15.23348(14)
_cell_oxdiff_length_c            16.93040(17)
_cell_oxdiff_angle_alpha         89.9962(8)
_cell_oxdiff_angle_beta          91.2141(7)
_cell_oxdiff_angle_gamma         89.9882(7)
_cell_oxdiff_volume              2509.05(4)
_cell_oxdiff_measurement_reflns_used 52311
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.1700
3 8 -5 0.1867
0 9 -4 0.2013
-5 6 1 0.3492
-5 -5 5 0.1917
-2 -8 5 0.2038
0 -9 3 0.2453
4 -8 0 0.2864
6 -3 -3 0.2244
6 0 -4 0.1831
4 4 7 0.1953
6 0 3 0.2275
0 -7 -8 0.1498
0 7 8 0.1824
0 -4 10 0.1889
-2 -2 10 0.1517
-4 0 9 0.2122
1 2 -10 0.1266
0 4 -10 0.1232
0 -2 -11 0.0898
0 -1 -11 0.0795
-1 2 -11 0.0903
0 2 11 0.1662
4 0 9 0.2170
0 -1 11 0.1723
-2 8 -6 0.2283
-4 -4 8 0.1699
-4 -2 8 0.1778
5 5 2 0.1696

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 1.0000 -1.0000 0.0650 -0.1568 0.1190
2.9879 7.6409 -4.7617 0.3754 -0.9050 0.2001
0.4036 9.2676 -3.7810 0.3715 -0.8947 -0.2481
-5.1613 5.6463 1.0452 0.0856 -0.2042 -0.9752
-4.8551 -4.7528 4.8177 -0.3115 0.7518 -0.5812
-2.4251 -8.1719 4.6155 -0.3814 0.9193 -0.0966
0.1521 -9.3749 3.4777 -0.3612 0.8697 0.3363
3.9777 -7.6607 0.4554 -0.1949 0.4678 0.8621
5.8952 -2.8509 -2.5648 0.0424 -0.1042 0.9937
5.9965 -0.1136 -3.6704 0.1516 -0.3673 0.9176
4.1264 4.0112 6.8729 0.9424 0.0744 0.3261
6.0495 0.1026 2.9344 0.5777 0.0450 0.8150
0.0526 -6.6226 -8.1610 -0.9165 -0.0731 0.3933
0.2209 6.5574 8.2073 0.9329 0.0744 -0.3524
0.2353 -3.5210 10.2500 0.4299 0.9028 0.0140
-2.0078 -1.7749 10.3030 0.3980 0.8369 -0.3758
-4.0429 0.3858 8.5798 0.2954 0.6223 -0.7249
1.2882 2.3948 -10.4694 -0.4159 -0.8740 0.2513
-0.4249 3.6444 -10.1711 -0.4295 -0.9018 -0.0471
-0.3739 -1.9088 -10.7474 -0.8093 -0.5568 0.1871
-0.4895 -0.7478 -10.9047 -0.7539 -0.6445 0.1274
-0.5349 1.5234 -10.7963 -0.6080 -0.7934 0.0301
0.0176 2.1144 10.7326 0.7983 0.5498 -0.2459
3.6052 -0.3945 8.8781 0.7575 0.5208 0.3938
0.4454 -1.4636 10.8220 0.6076 0.7929 -0.0456
-1.6213 7.6091 -6.3641 -0.0227 -0.9014 -0.4324
-3.7928 -3.6172 7.9528 0.0222 0.8525 -0.5223
-4.0249 -2.3338 8.2094 0.1034 0.7858 -0.6098
5.1777 5.3731 1.8035 0.7812 -0.3725 0.5009

#

_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0643891000
_diffrn_orient_matrix_UB_12      0.0625552000
_diffrn_orient_matrix_UB_13      0.0619528000
_diffrn_orient_matrix_UB_21      -0.0228613000
_diffrn_orient_matrix_UB_22      -0.0690781000
_diffrn_orient_matrix_UB_23      0.0648702000
_diffrn_orient_matrix_UB_31      0.1428576000
_diffrn_orient_matrix_UB_32      -0.0392726000
_diffrn_orient_matrix_UB_33      -0.0154049000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 120.00   0.50    0.05    --   47.28  38.00   0.00  170
  2  ω     34.00 178.00   0.50    0.05    --  105.91   0.00 -90.00  288
  3  ω     25.00 119.00   0.50    0.05    --   47.28  77.00  90.00  188
  4  ω     25.00 119.00   0.50    0.05    --   47.28  77.00 150.00  188
  5  ω    -23.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00  102
  6  ω    -23.00  28.00   0.50    0.05    --  -47.28  19.00  60.00  102
  7  ω    -23.00  28.00   0.50    0.05    --  -47.28  19.00-150.00  102
  8  ω     33.00  74.00   0.50    0.05    --  105.91 -61.00   0.00   82
  9  ω     33.00  74.00   0.50    0.05    --  105.91 -61.00 150.00   82
 10  ω     33.00  74.00   0.50    0.05    --  105.91 -61.00  30.00   82
 11  ω     33.00  74.00   0.50    0.05    --  105.91 -61.00 -30.00   82
 12  ω     33.00 106.00   0.50    0.05    --  105.91 -94.00 -60.00  146
 13  ω     58.00 147.00   0.50    0.05    --  105.91-173.00-138.00  178
 14  ω     58.00 121.00   0.50    0.05    --   47.28-173.00-138.00  126
 15  ω     33.00 108.00   0.50    0.05    --  105.91-114.00   1.00  150
 16  ω     34.00 112.00   0.50    0.05    --  105.91-125.00  60.00  156
 17  ω     34.00 112.00   0.50    0.05    --  105.91-125.00  90.00  156
 18  ω     33.00 107.00   0.50    0.05    --  105.91-104.00 122.83  148
 19  ω     33.00 106.00   0.50    0.05    --  105.91 -94.00 -90.00  146
 20  ω     33.00 106.00   0.50    0.05    --  105.91 -94.00-120.00  146
 21  ω     33.00 106.00   0.50    0.05    --  105.91 -94.00-150.00  146
 22  ω     33.00 106.00   0.50    0.05    --  105.91 -94.00-180.00  146
 23  ω     27.00  90.00   0.50    0.05    --   47.28-114.00   1.00  126
 24  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00  90.00  188
 25  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00   0.00  188
 26  ω   -119.00 -32.00   0.50    0.05    --  -47.28 -57.00   0.00  174
 27  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00 -60.00  188
 28  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00 -90.00  188
 29  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00-150.00  188
 30  ω   -120.00 -34.00   0.50    0.05    --  -47.28 -38.00-180.00  172
 31  ω   -119.00 -32.00   0.50    0.05    --  -47.28 -57.00 120.00  174
 32  ω   -163.00 -69.00   0.50    0.05    --  -91.75 -77.00 120.00  188
 33  ω   -163.00 -72.00   0.50    0.05    --  -91.75 -69.00  71.90  182
 34  ω   -163.00 -69.00   0.50    0.05    --  -91.75 -77.00  60.00  188
 35  ω   -163.00 -69.00   0.50    0.05    --  -91.75 -77.00   0.00  188
 36  ω   -163.00 -69.00   0.50    0.05    --  -91.75 -76.00-112.38  188
 37  ω   -163.00 -69.00   0.50    0.05    --  -91.75 -76.00 -58.10  188
 38  ω   -163.00 -79.00   0.50    0.05    --  -91.75 -45.00   0.00  168
 39  ω   -166.00 -78.00   0.50    0.05    --  -91.75 -15.00 150.00  176
 40  ω   -163.00 -83.00   0.50    0.05    --  -91.75 -94.00 150.00  160
 41  ω   -119.00 -73.00   0.50    0.05    --  -47.28-125.00 120.00   92
 42  ω   -119.00 -73.00   0.50    0.05    --  -47.28-125.00  30.00   92
 43  ω   -132.00 -44.00   0.50    0.05    --  -91.75-173.00-138.00  176
 44  ω   -119.00 -44.00   0.50    0.05    --  -47.28-173.00-138.00  150
 45  ω   -163.00 -80.00   0.50    0.05    --  -91.75-114.00   1.00  166
 46  ω    -48.00 -20.00   0.50    0.05    --  -91.75  45.00  30.00   56
 47  ω    -68.00 -19.00   0.50    0.05    --  -91.75  61.00  90.00   98
 48  ω    -48.00 -20.00   0.50    0.05    --  -91.75  45.00  60.00   56
 49  ω    -48.00 -20.00   0.50    0.05    --  -91.75  45.00 -30.00   56
 50  ω    -48.00 -20.00   0.50    0.05    --  -91.75  45.00 -90.00   56
 51  ω    -48.00 -20.00   0.50    0.05    --  -91.75  45.00-180.00   56
 52  ω   -121.00 -37.00   0.50    0.05    --  -47.28 173.00-128.00  168
 53  ω    -85.00 -19.00   0.50    0.05    --  -91.75 125.00-120.00  132
 54  ω    -83.00 -19.00   0.50    0.05    --  -91.75 114.00  91.00  128
 55  ω    -82.00  -5.00   0.50    0.05    --  -47.28 114.00  91.00  154
 56  ω    102.00 178.00   0.50    0.05    --  105.91 114.00  91.00  152
 57  ω     65.00 119.00   0.50    0.05    --   47.28 173.00-128.00  108
 58  ω     65.00 148.00   0.50    0.05    --  105.91 173.00-128.00  166
 59  ω     95.00 178.00   0.50    0.05    --  105.91 125.00-150.00  166
;
_diffrn_oxdiff_digest_frames     
;
01903364c0d10e1ad214b93fac61a56e7108552f15c
;
_diffrn_oxdiff_digest_hkl        
;
015034e481b0e6b9bc74cc7a82f33b9b91707e
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         P2SC31H26








####################################################################### 
# 
# 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_s1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2307047'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H55 Cl P2 S U, C7 H8'
_chemical_formula_sum            'C58 H63 Cl P2 S U'
_chemical_formula_weight         1127.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0774(7)
_cell_length_b                   14.1627(7)
_cell_length_c                   14.3748(8)
_cell_angle_alpha                94.016(2)
_cell_angle_beta                 90.702(2)
_cell_angle_gamma                93.297(2)
_cell_volume                     2448.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      74.03
_cell_measurement_theta_min      5.05
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10251
_reflns_number_total             11657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2018.1-0'
_computing_data_reduction        'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+3.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
1.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomorphous
_atom_sites_solution_secondary   difmap
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 0.4330(3) 0.7038(2) 0.2610(2) 0.0152(7) Uani 1 1 d . . . . .
U1 U 0.28733(2) 0.78636(2) 0.17115(2) 0.01323(4) Uani 1 1 d . . . . .
Cl1 Cl 0.29479(8) 0.89960(6) 0.32478(6) 0.02301(18) Uani 1 1 d . . . . .
S1 S 0.38729(7) 0.64187(6) 0.06071(6) 0.01804(17) Uani 1 1 d . . . . .
P1 P 0.45760(7) 0.61088(6) 0.18311(6) 0.01388(17) Uani 1 1 d . . . . .
P2 P 0.51242(7) 0.73318(6) 0.35873(6) 0.01428(17) Uani 1 1 d . . . . .
C2 C 0.6018(3) 0.5849(2) 0.1594(2) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.6472(3) 0.5027(2) 0.1872(2) 0.0214(8) Uani 1 1 d . . . . .
H3 H 0.602565 0.457329 0.217769 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7577(3) 0.4876(3) 0.1701(3) 0.0305(9) Uani 1 1 d . . . . .
H4 H 0.788374 0.431480 0.188728 0.037 Uiso 1 1 calc R . . . .
C5 C 0.8233(3) 0.5531(3) 0.1266(3) 0.0359(10) Uani 1 1 d . . . . .
H5 H 0.899273 0.542461 0.116043 0.043 Uiso 1 1 calc R . . . .
C6 C 0.7791(3) 0.6341(3) 0.0981(3) 0.0327(9) Uani 1 1 d . . . . .
H6 H 0.824302 0.679289 0.067832 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6685(3) 0.6492(3) 0.1139(3) 0.0237(8) Uani 1 1 d . . . . .
H7 H 0.637932 0.704585 0.093297 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3983(3) 0.4948(2) 0.2100(2) 0.0169(7) Uani 1 1 d . . . . .
C9 C 0.3583(3) 0.4796(2) 0.2985(2) 0.0193(7) Uani 1 1 d . . . . .
H9 H 0.365084 0.529372 0.346430 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3085(3) 0.3921(3) 0.3173(3) 0.0255(8) Uani 1 1 d . . . . .
H10 H 0.281475 0.382349 0.377899 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2982(3) 0.3195(3) 0.2481(3) 0.0305(9) Uani 1 1 d . . . . .
H11 H 0.262792 0.260122 0.260493 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3398(3) 0.3334(2) 0.1603(3) 0.0284(9) Uani 1 1 d . . . . .
H12 H 0.333872 0.282989 0.112927 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3899(3) 0.4203(2) 0.1409(3) 0.0226(8) Uani 1 1 d . . . . .
H13 H 0.418419 0.429143 0.080622 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6216(3) 0.6523(2) 0.3816(2) 0.0167(7) Uani 1 1 d . . . . .
C15 C 0.5924(3) 0.5675(2) 0.4215(2) 0.0196(7) Uani 1 1 d . . . . .
H15 H 0.517500 0.554324 0.438206 0.024 Uiso 1 1 calc R . . . .
C16 C 0.6703(3) 0.5024(3) 0.4373(3) 0.0250(8) Uani 1 1 d . . . . .
H16 H 0.648533 0.444968 0.464169 0.030 Uiso 1 1 calc R . . . .
C17 C 0.7793(3) 0.5206(3) 0.4142(3) 0.0269(8) Uani 1 1 d . . . . .
H17 H 0.832818 0.475879 0.424941 0.032 Uiso 1 1 calc R . . . .
C18 C 0.8105(3) 0.6049(3) 0.3752(3) 0.0294(9) Uani 1 1 d . . . . .
H18 H 0.885633 0.617908 0.359255 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7321(3) 0.6701(2) 0.3593(3) 0.0224(8) Uani 1 1 d . . . . .
H19 H 0.754296 0.727714 0.332842 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5895(3) 0.8476(2) 0.3588(2) 0.0171(7) Uani 1 1 d . . . . .
C21 C 0.6558(3) 0.8635(2) 0.2816(3) 0.0237(8) Uani 1 1 d . . . . .
H21 H 0.653636 0.818045 0.229723 0.028 Uiso 1 1 calc R . . . .
C22 C 0.7244(3) 0.9451(3) 0.2804(3) 0.0290(9) Uani 1 1 d . . . . .
H22 H 0.769612 0.954934 0.227986 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7275(3) 1.0119(3) 0.3547(3) 0.0324(9) Uani 1 1 d . . . . .
H23 H 0.775837 1.067244 0.354123 0.039 Uiso 1 1 calc R . . . .
C24 C 0.6603(3) 0.9983(3) 0.4299(3) 0.0343(10) Uani 1 1 d . . . . .
H24 H 0.660641 1.045382 0.480382 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5921(3) 0.9163(2) 0.4324(3) 0.0252(8) Uani 1 1 d . . . . .
H25 H 0.546759 0.907221 0.484960 0.030 Uiso 1 1 calc R . . . .
C26 C 0.4395(3) 0.7369(2) 0.4693(2) 0.0168(7) Uani 1 1 d . . . . .
C27 C 0.3243(3) 0.7366(2) 0.4707(2) 0.0187(7) Uani 1 1 d . . . . .
H27 H 0.283298 0.734642 0.413725 0.022 Uiso 1 1 calc R . . . .
C28 C 0.2688(3) 0.7393(2) 0.5551(3) 0.0234(8) Uani 1 1 d . . . . .
H28 H 0.190110 0.739051 0.555465 0.028 Uiso 1 1 calc R . . . .
C29 C 0.3279(3) 0.7423(3) 0.6382(3) 0.0283(9) Uani 1 1 d . . . . .
H29 H 0.289808 0.744073 0.695652 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4424(3) 0.7428(3) 0.6379(3) 0.0297(9) Uani 1 1 d . . . . .
H30 H 0.482980 0.744998 0.695171 0.036 Uiso 1 1 calc R . . . .
C31 C 0.4979(3) 0.7402(3) 0.5541(2) 0.0235(8) Uani 1 1 d . . . . .
H31 H 0.576547 0.740631 0.554281 0.028 Uiso 1 1 calc R . . . .
C32 C 0.1185(3) 0.6674(2) 0.2548(3) 0.0194(7) Uani 1 1 d . . . . .
C33 C 0.0763(3) 0.7590(2) 0.2550(3) 0.0211(8) Uani 1 1 d . . . . .
C34 C 0.0555(3) 0.7790(2) 0.1616(3) 0.0220(8) Uani 1 1 d . . . . .
C35 C 0.0878(3) 0.7001(2) 0.1030(3) 0.0203(7) Uani 1 1 d . . . . .
C36 C 0.1253(3) 0.6318(2) 0.1609(3) 0.0194(7) Uani 1 1 d . . . . .
C37 C 0.1271(3) 0.6099(3) 0.3380(3) 0.0266(8) Uani 1 1 d . . . . .
H37A H 0.076108 0.553520 0.329688 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.107615 0.648192 0.394200 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.203252 0.590504 0.344396 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.0381(3) 0.8171(3) 0.3386(3) 0.0306(9) Uani 1 1 d . . . . .
H38A H 0.052839 0.884566 0.329619 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.078305 0.800695 0.394345 0.046 Uiso 1 1 calc GR . . . .
H38C H -0.041615 0.803888 0.346454 0.046 Uiso 1 1 calc GR . . . .
C39 C -0.0163(3) 0.8564(3) 0.1351(3) 0.0348(10) Uani 1 1 d . . . . .
H39A H -0.023509 0.854762 0.066991 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.017687 0.918031 0.158852 0.052 Uiso 1 1 calc GR . . . .
H39C H -0.089851 0.846915 0.162093 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.0675(3) 0.6810(3) 0.0003(3) 0.0329(9) Uani 1 1 d . . . . .
H40A H 0.034409 0.735763 -0.024702 0.049 Uiso 1 1 calc GR . . . .
H40B H 0.016723 0.624763 -0.011056 0.049 Uiso 1 1 calc GR . . . .
H40C H 0.137931 0.670081 -0.030601 0.049 Uiso 1 1 calc GR . . . .
C41 C 0.1437(3) 0.5304(2) 0.1288(3) 0.0258(8) Uani 1 1 d . . . . .
H41A H 0.073095 0.498423 0.106883 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.173131 0.497828 0.180845 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.196770 0.529083 0.077757 0.039 Uiso 1 1 calc GR . . . .
C42 C 0.2442(3) 0.9112(2) 0.0249(3) 0.0225(8) Uani 1 1 d . . . . .
C43 C 0.2766(3) 0.9698(2) 0.1052(3) 0.0229(8) Uani 1 1 d . . . . .
C44 C 0.3899(3) 0.9562(2) 0.1241(3) 0.0225(8) Uani 1 1 d . . . . .
C45 C 0.4267(3) 0.8877(2) 0.0567(2) 0.0194(7) Uani 1 1 d . . . . .
C46 C 0.3353(3) 0.8580(2) -0.0036(2) 0.0201(7) Uani 1 1 d . . . . .
C47 C 0.1461(3) 0.9233(3) -0.0368(3) 0.0345(10) Uani 1 1 d . . . . .
H47A H 0.170907 0.953049 -0.093089 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.094272 0.963740 -0.003365 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.108917 0.861217 -0.054388 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.2117(4) 1.0461(3) 0.1517(3) 0.0351(10) Uani 1 1 d . . . . .
H48A H 0.250838 1.107926 0.145748 0.053 Uiso 1 1 calc GR . . . .
H48B H 0.203572 1.035148 0.217915 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.138195 1.045330 0.121961 0.053 Uiso 1 1 calc GR . . . .
C49 C 0.4629(3) 1.0182(3) 0.1918(3) 0.0319(9) Uani 1 1 d . . . . .
H49A H 0.526414 1.045256 0.158822 0.048 Uiso 1 1 calc GR . . . .
H49B H 0.489552 0.980203 0.241012 0.048 Uiso 1 1 calc GR . . . .
H49C H 0.420361 1.069507 0.219730 0.048 Uiso 1 1 calc GR . . . .
C50 C 0.5449(3) 0.8662(3) 0.0399(3) 0.0288(9) Uani 1 1 d . . . . .
H50A H 0.547595 0.803323 0.007148 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.584816 0.867072 0.099794 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.579759 0.913999 0.001856 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.3401(3) 0.7971(3) -0.0935(3) 0.0285(9) Uani 1 1 d . . . . .
H51A H 0.333520 0.836686 -0.146295 0.043 Uiso 1 1 calc GR . . . .
H51B H 0.278945 0.748371 -0.096172 0.043 Uiso 1 1 calc GR . . . .
H51C H 0.410935 0.766659 -0.096446 0.043 Uiso 1 1 calc GR . . . .
C52 C 0.0469(4) 0.1762(3) 0.3792(3) 0.0437(11) Uani 1 1 d . . . . .
C53 C -0.0100(4) 0.1741(4) 0.2923(4) 0.0552(15) Uani 1 1 d . . . . .
H53 H -0.027063 0.115375 0.257582 0.066 Uiso 1 1 calc R . . . .
C54 C -0.0407(4) 0.2580(4) 0.2581(3) 0.0505(13) Uani 1 1 d . . . . .
H54 H -0.079588 0.255775 0.200052 0.061 Uiso 1 1 calc R . . . .
C55 C -0.0169(4) 0.3428(4) 0.3047(3) 0.0470(12) Uani 1 1 d . . . . .
H55 H -0.037568 0.399549 0.279463 0.056 Uiso 1 1 calc R . . . .
C56 C 0.0375(3) 0.3457(3) 0.3888(3) 0.0355(10) Uani 1 1 d . . . . .
H56 H 0.053552 0.404931 0.422885 0.043 Uiso 1 1 calc R . . . .
C57 C 0.0690(3) 0.2642(3) 0.4246(3) 0.0332(9) Uani 1 1 d . . . . .
H57 H 0.107633 0.268485 0.482832 0.040 Uiso 1 1 calc R . . . .
C58 C 0.0812(6) 0.0877(4) 0.4192(5) 0.082(2) Uani 1 1 d . . . . .
H58A H 0.123218 0.051152 0.372820 0.123 Uiso 1 1 calc GR . . . .
H58B H 0.015075 0.049660 0.436052 0.123 Uiso 1 1 calc GR . . . .
H58C H 0.127720 0.104288 0.474898 0.123 Uiso 1 1 calc GR . . . .


_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 U1 2.554(3) . ?
C1 P1 1.709(3) . ?
C1 P2 1.705(3) . ?
U1 Cl1 2.6344(8) . ?
U1 S1 2.8357(8) . ?
U1 C32 2.897(3) . ?
U1 C33 2.851(3) . ?
U1 C34 2.797(3) . ?
U1 C35 2.774(3) . ?
U1 C36 2.845(3) . ?
U1 C43 2.836(3) . ?
U1 C44 2.772(3) . ?
U1 C45 2.778(3) . ?
U1 C46 2.828(3) . ?
S1 P1 2.0308(12) . ?
P1 C2 1.832(3) . ?
P1 C8 1.824(3) . ?
P2 C14 1.837(3) . ?
P2 C20 1.822(3) . ?
P2 C26 1.826(3) . ?
C2 C3 1.397(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.374(6) . ?
C5 C6 1.378(6) . ?
C6 C7 1.384(5) . ?
C8 C9 1.392(5) . ?
C8 C13 1.396(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.387(6) . ?
C12 C13 1.388(5) . ?
C14 C15 1.396(5) . ?
C14 C19 1.389(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.375(5) . ?
C17 C18 1.389(6) . ?
C18 C19 1.388(5) . ?
C20 C21 1.399(5) . ?
C20 C25 1.385(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.375(6) . ?
C23 C24 1.378(6) . ?
C24 C25 1.388(5) . ?
C26 C27 1.392(5) . ?
C26 C31 1.397(5) . ?
C27 C28 1.392(5) . ?
C28 C29 1.381(5) . ?
C29 C30 1.383(6) . ?
C30 C31 1.385(5) . ?
C32 C33 1.420(5) . ?
C32 C36 1.413(5) . ?
C32 C37 1.498(5) . ?
C33 C34 1.414(5) . ?
C33 C38 1.501(5) . ?
C34 C35 1.427(5) . ?
C34 C39 1.503(5) . ?
C35 C36 1.410(5) . ?
C35 C40 1.497(5) . ?
C36 C41 1.507(5) . ?
C42 C43 1.412(5) . ?
C42 C46 1.418(5) . ?
C42 C47 1.497(5) . ?
C43 C44 1.418(5) . ?
C43 C48 1.496(5) . ?
C44 C45 1.416(5) . ?
C44 C49 1.505(5) . ?
C45 C46 1.420(5) . ?
C45 C50 1.497(5) . ?
C46 C51 1.506(5) . ?
C52 C53 1.415(7) . ?
C52 C57 1.376(6) . ?
C52 C58 1.493(7) . ?
C53 C54 1.386(7) . ?
C54 C55 1.347(7) . ?
C55 C56 1.366(6) . ?
C56 C57 1.367(6) . ?

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
P1 C1 U1 100.78(14) . . ?
P2 C1 U1 134.84(16) . . ?
P2 C1 P1 123.30(19) . . ?
C1 U1 Cl1 81.75(7) . . ?
C1 U1 S1 67.04(7) . . ?
C1 U1 C32 88.23(10) . . ?
C1 U1 C33 109.72(10) . . ?
C1 U1 C34 135.71(10) . . ?
C1 U1 C35 124.62(10) . . ?
C1 U1 C36 96.03(10) . . ?
C1 U1 C43 134.20(11) . . ?
C1 U1 C44 105.94(10) . . ?
C1 U1 C45 99.17(10) . . ?
C1 U1 C46 121.05(10) . . ?
Cl1 U1 S1 147.72(3) . . ?
Cl1 U1 C32 88.89(7) . . ?
Cl1 U1 C33 74.24(7) . . ?
Cl1 U1 C34 92.78(8) . . ?
Cl1 U1 C35 120.84(8) . . ?
Cl1 U1 C36 117.09(8) . . ?
Cl1 U1 C43 76.29(8) . . ?
Cl1 U1 C44 73.93(8) . . ?
Cl1 U1 C45 101.20(8) . . ?
Cl1 U1 C46 120.79(7) . . ?
S1 U1 C32 97.83(7) . . ?
S1 U1 C33 123.04(7) . . ?
S1 U1 C36 75.85(7) . . ?
S1 U1 C43 119.82(8) . . ?
C33 U1 C32 28.60(10) . . ?
C34 U1 S1 115.01(8) . . ?
C34 U1 C32 47.58(10) . . ?
C34 U1 C33 28.98(11) . . ?
C34 U1 C36 47.93(10) . . ?
C34 U1 C43 85.49(10) . . ?
C34 U1 C46 99.54(10) . . ?
C35 U1 S1 85.34(7) . . ?
C35 U1 C32 47.64(10) . . ?
C35 U1 C33 48.07(10) . . ?
C35 U1 C34 29.68(10) . . ?
C35 U1 C36 29.02(10) . . ?
C35 U1 C43 101.11(11) . . ?
C35 U1 C45 120.84(10) . . ?
C35 U1 C46 91.51(10) . . ?
C36 U1 C32 28.48(10) . . ?
C36 U1 C33 47.32(10) . . ?
C43 U1 C32 130.30(10) . . ?
C43 U1 C33 102.25(10) . . ?
C43 U1 C36 129.74(10) . . ?
C44 U1 S1 106.03(8) . . ?
C44 U1 C32 155.51(11) . . ?
C44 U1 C33 127.28(10) . . ?
C44 U1 C34 114.66(10) . . ?
C44 U1 C35 128.05(11) . . ?
C44 U1 C36 156.92(10) . . ?
C44 U1 C43 29.27(11) . . ?
C44 U1 C45 29.55(11) . . ?
C44 U1 C46 48.28(10) . . ?
C45 U1 S1 76.92(7) . . ?
C45 U1 C32 168.20(10) . . ?
C45 U1 C33 149.48(10) . . ?
C45 U1 C34 124.90(10) . . ?
C45 U1 C36 140.42(10) . . ?
C45 U1 C43 48.30(10) . . ?
C45 U1 C46 29.34(10) . . ?
C46 U1 S1 72.50(7) . . ?
C46 U1 C32 139.08(10) . . ?
C46 U1 C33 128.13(10) . . ?
C46 U1 C36 113.67(10) . . ?
C46 U1 C43 47.81(10) . . ?
P1 S1 U1 84.56(4) . . ?
C1 P1 U1 48.93(11) . . ?
C1 P1 S1 105.63(12) . . ?
C1 P1 C2 118.36(15) . . ?
C1 P1 C8 116.43(16) . . ?
S1 P1 U1 58.03(3) . . ?
C2 P1 U1 140.13(11) . . ?
C2 P1 S1 107.23(12) . . ?
C8 P1 U1 118.03(11) . . ?
C8 P1 S1 106.99(12) . . ?
C8 P1 C2 101.49(15) . . ?
C1 P2 C14 115.71(15) . . ?
C1 P2 C20 114.38(15) . . ?
C1 P2 C26 116.20(16) . . ?
C20 P2 C14 102.59(15) . . ?
C20 P2 C26 104.86(15) . . ?
C26 P2 C14 101.27(15) . . ?
C3 C2 P1 121.9(3) . . ?
C7 C2 P1 119.3(3) . . ?
C7 C2 C3 118.8(3) . . ?
C4 C3 C2 119.7(3) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 C7 119.7(4) . . ?
C6 C7 C2 121.0(4) . . ?
C9 C8 P1 120.9(2) . . ?
C9 C8 C13 119.1(3) . . ?
C13 C8 P1 120.1(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 119.7(3) . . ?
C11 C12 C13 120.6(3) . . ?
C12 C13 C8 119.9(3) . . ?
C15 C14 P2 118.7(3) . . ?
C19 C14 P2 123.3(3) . . ?
C19 C14 C15 117.9(3) . . ?
C16 C15 C14 121.3(3) . . ?
C17 C16 C15 120.2(3) . . ?
C16 C17 C18 119.6(3) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C14 120.8(3) . . ?
C21 C20 P2 117.1(2) . . ?
C25 C20 P2 124.2(3) . . ?
C25 C20 C21 118.5(3) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C22 C21 120.4(4) . . ?
C22 C23 C24 119.7(4) . . ?
C23 C24 C25 120.4(4) . . ?
C20 C25 C24 120.5(4) . . ?
C27 C26 P2 120.5(3) . . ?
C27 C26 C31 118.6(3) . . ?
C31 C26 P2 120.9(3) . . ?
C26 C27 C28 120.4(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C31 119.9(4) . . ?
C30 C31 C26 120.8(3) . . ?
C33 C32 U1 73.90(19) . . ?
C33 C32 C37 125.6(3) . . ?
C36 C32 U1 73.73(19) . . ?
C36 C32 C33 107.5(3) . . ?
C36 C32 C37 125.3(3) . . ?
C37 C32 U1 129.3(2) . . ?
C32 C33 U1 77.50(19) . . ?
C32 C33 C38 126.3(3) . . ?
C34 C33 U1 73.38(19) . . ?
C34 C33 C32 108.4(3) . . ?
C34 C33 C38 124.3(3) . . ?
C38 C33 U1 124.5(2) . . ?
C33 C34 U1 77.6(2) . . ?
C33 C34 C35 107.6(3) . . ?
C33 C34 C39 123.2(3) . . ?
C35 C34 U1 74.27(19) . . ?
C35 C34 C39 127.1(3) . . ?
C39 C34 U1 127.0(2) . . ?
C34 C35 U1 76.05(19) . . ?
C34 C35 C40 127.9(3) . . ?
C36 C35 U1 78.30(19) . . ?
C36 C35 C34 107.8(3) . . ?
C36 C35 C40 123.3(3) . . ?
C40 C35 U1 120.7(2) . . ?
C32 C36 U1 77.79(18) . . ?
C32 C36 C41 125.3(3) . . ?
C35 C36 U1 72.68(18) . . ?
C35 C36 C32 108.6(3) . . ?
C35 C36 C41 124.7(3) . . ?
C41 C36 U1 126.5(2) . . ?
C43 C42 U1 73.25(19) . . ?
C43 C42 C46 108.4(3) . . ?
C43 C42 C47 125.7(3) . . ?
C46 C42 U1 72.85(19) . . ?
C46 C42 C47 123.4(3) . . ?
C47 C42 U1 133.9(2) . . ?
C42 C43 U1 78.28(19) . . ?
C42 C43 C44 107.7(3) . . ?
C42 C43 C48 126.5(3) . . ?
C44 C43 U1 72.84(18) . . ?
C44 C43 C48 124.9(3) . . ?
C48 C43 U1 123.5(2) . . ?
C43 C44 U1 77.89(19) . . ?
C43 C44 C49 124.8(3) . . ?
C45 C44 U1 75.46(18) . . ?
C45 C44 C43 108.4(3) . . ?
C45 C44 C49 125.8(3) . . ?
C49 C44 U1 122.4(2) . . ?
C44 C45 U1 74.98(19) . . ?
C44 C45 C46 107.7(3) . . ?
C44 C45 C50 125.6(3) . . ?
C46 C45 U1 77.28(19) . . ?
C46 C45 C50 125.5(3) . . ?
C50 C45 U1 123.5(2) . . ?
C42 C46 U1 78.52(19) . . ?
C42 C46 C45 107.7(3) . . ?
C42 C46 C51 125.0(3) . . ?
C45 C46 U1 73.38(18) . . ?
C45 C46 C51 126.1(3) . . ?
C51 C46 U1 124.0(2) . . ?
C53 C52 C58 121.7(5) . . ?
C57 C52 C53 116.4(4) . . ?
C57 C52 C58 121.8(5) . . ?
C54 C53 C52 119.7(4) . . ?
C55 C54 C53 121.9(5) . . ?
C54 C55 C56 118.9(5) . . ?
C55 C56 C57 120.7(4) . . ?
C56 C57 C52 122.4(4) . . ?

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

data_MJ-033_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2307046'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-20 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         'C43 H49 K O6 P2 S'
_chemical_formula_sum            'C43 H49 K O6 P2 S'
_chemical_formula_weight         794.92
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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                   9.46920(10)
_cell_length_b                   10.89450(10)
_cell_length_c                   21.4146(3)
_cell_angle_alpha                77.0360(10)
_cell_angle_beta                 83.3740(10)
_cell_angle_gamma                73.6670(10)
_cell_volume                     2062.75(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28639
_cell_measurement_theta_min      4.2210
_cell_measurement_theta_max      76.5140
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    2.700
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            56837
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.244
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7494
_reflns_number_gt                6670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+3.6889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7494
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.58077(8) 0.62064(7) 0.32827(4) 0.03137(17) Uani 1 1 d . . . . .
P1 P 0.54601(7) 0.45722(7) 0.31087(3) 0.02433(16) Uani 1 1 d . . . . .
C1 C 0.4634(3) 0.4612(3) 0.24568(14) 0.0327(6) Uani 1 1 d . . . . .
C5 C 0.9927(4) 0.1392(4) 0.3295(2) 0.0567(10) Uani 1 1 d . . . . .
H5 H 1.084145 0.074175 0.331850 0.068 Uiso 1 1 calc R U . . .
C6 C 0.9887(4) 0.2674(4) 0.3057(2) 0.0513(9) Uani 1 1 d . . . . .
H6 H 1.077983 0.291489 0.291821 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8558(3) 0.3626(3) 0.30145(17) 0.0390(7) Uani 1 1 d . . . . .
H7 H 0.855161 0.451117 0.284358 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4366(3) 0.3925(3) 0.38020(13) 0.0276(6) Uani 1 1 d . . . . .
C9 C 0.3300(3) 0.3333(3) 0.37125(15) 0.0336(6) Uani 1 1 d . . . . .
H9 H 0.311190 0.330420 0.329053 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2510(3) 0.2784(3) 0.42352(17) 0.0435(8) Uani 1 1 d . . . . .
H10 H 0.178303 0.238459 0.416847 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2774(4) 0.2815(3) 0.48484(17) 0.0454(8) Uani 1 1 d . . . . .
H11 H 0.224571 0.242259 0.520517 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3816(4) 0.3423(3) 0.49448(15) 0.0424(8) Uani 1 1 d . . . . .
H12 H 0.398847 0.346207 0.536734 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4604(3) 0.3974(3) 0.44223(14) 0.0348(7) Uani 1 1 d . . . . .
H13 H 0.531424 0.439022 0.449016 0.042 Uiso 1 1 calc R U . . .
K1 K 0.25489(7) 0.79659(7) 0.30976(4) 0.04257(19) Uani 1 1 d . . . . .
P2 P 0.49170(8) 0.47677(7) 0.16921(3) 0.02791(17) Uani 1 1 d . . . . .
C2 C 0.7238(3) 0.3310(3) 0.32173(14) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.7295(4) 0.2003(3) 0.34638(18) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.640593 0.175967 0.360812 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8626(4) 0.1047(4) 0.3503(2) 0.0575(10) Uani 1 1 d . . . . .
H4 H 0.864317 0.015877 0.367139 0.069 Uiso 1 1 calc R U . . .
C14A C 0.6070(4) 0.3304(3) 0.13763(17) 0.0326(13) Uani 0.688(4) 1 d G . P A 1
C15A C 0.7369(5) 0.2598(4) 0.16704(19) 0.046(2) Uani 0.688(4) 1 d G . P A 1
H15A H 0.767259 0.288090 0.200938 0.056 Uiso 0.688(4) 1 calc R U P A 1
C16A C 0.8225(4) 0.1478(4) 0.1469(2) 0.071(3) Uani 0.688(4) 1 d G . P A 1
H16A H 0.911359 0.099532 0.166976 0.085 Uiso 0.688(4) 1 calc R U P A 1
C17A C 0.7782(4) 0.1064(3) 0.0973(2) 0.0554(15) Uani 0.688(4) 1 d G . P A 1
H17A H 0.836676 0.029840 0.083492 0.066 Uiso 0.688(4) 1 calc R U P A 1
C18A C 0.6482(4) 0.1770(3) 0.06786(15) 0.0489(14) Uani 0.688(4) 1 d G . P A 1
H18A H 0.617891 0.148704 0.033969 0.059 Uiso 0.688(4) 1 calc R U P A 1
C19A C 0.5626(3) 0.2890(3) 0.08804(16) 0.0392(11) Uani 0.688(4) 1 d G . P A 1
H19A H 0.473788 0.337263 0.067931 0.047 Uiso 0.688(4) 1 calc R U P A 1
C20A C 0.3188(3) 0.5102(3) 0.13099(16) 0.0313(13) Uani 0.667(4) 1 d G . P A 1
C21A C 0.2170(5) 0.4453(4) 0.16410(16) 0.0342(15) Uani 0.667(4) 1 d G . P A 1
H21A H 0.239557 0.387646 0.204207 0.041 Uiso 0.667(4) 1 calc R U P A 1
C22A C 0.0822(4) 0.4647(5) 0.13852(19) 0.0447(12) Uani 0.333(4) 1 d G . P A 1
H22A H 0.012581 0.420359 0.161152 0.054 Uiso 0.333(4) 1 calc R U P A 1
C23A C 0.0491(3) 0.5490(4) 0.07984(18) 0.0463(13) Uani 0.667(4) 1 d G . P A 1
H23A H -0.043031 0.562296 0.062359 0.056 Uiso 0.667(4) 1 calc R U P A 1
C24A C 0.1509(4) 0.6139(3) 0.04673(13) 0.0447(12) Uani 0.667(4) 1 d G . P A 1
H24A H 0.128333 0.671520 0.006620 0.054 Uiso 0.667(4) 1 calc R U P A 1
C25A C 0.2857(3) 0.5945(3) 0.07230(14) 0.0417(12) Uani 0.667(4) 1 d G . P A 1
H25A H 0.355310 0.638809 0.049674 0.050 Uiso 0.667(4) 1 calc R U P A 1
C26A C 0.5834(4) 0.6039(3) 0.12237(14) 0.0313(11) Uani 0.689(4) 1 d G . P A 1
C27A C 0.6473(4) 0.6005(3) 0.06079(15) 0.0489(14) Uani 0.689(4) 1 d G . P A 1
H27A H 0.649062 0.530031 0.041167 0.059 Uiso 0.689(4) 1 calc R U P A 1
C28A C 0.7088(4) 0.7002(4) 0.02792(13) 0.0590(17) Uani 0.689(4) 1 d G . P A 1
H28A H 0.752462 0.697921 -0.014173 0.071 Uiso 0.689(4) 1 calc R U P A 1
C29A C 0.7062(5) 0.8034(3) 0.05662(16) 0.0465(13) Uani 0.689(4) 1 d G . P A 1
H29A H 0.748221 0.871519 0.034157 0.056 Uiso 0.689(4) 1 calc R U P A 1
C30A C 0.6423(5) 0.8067(3) 0.11821(17) 0.0408(16) Uani 0.689(4) 1 d G . P A 1
H30A H 0.640580 0.877228 0.137827 0.049 Uiso 0.689(4) 1 calc R U P A 1
C31A C 0.5809(4) 0.7070(4) 0.15108(13) 0.0262(16) Uani 0.689(4) 1 d G . P A 1
H31A H 0.537179 0.709339 0.193169 0.031 Uiso 0.689(4) 1 calc R U P A 1
C14B C 0.6451(7) 0.3682(7) 0.1359(3) 0.029(3) Uani 0.312(4) 1 d G . P A 2
C15B C 0.7095(7) 0.4032(5) 0.0752(3) 0.034(2) Uani 0.312(4) 1 d G . P A 2
H15B H 0.669738 0.486363 0.049221 0.041 Uiso 0.312(4) 1 calc R U P A 2
C16B C 0.8320(7) 0.3166(7) 0.0526(3) 0.041(2) Uani 0.312(4) 1 d G . P A 2
H16B H 0.876020 0.340490 0.011102 0.050 Uiso 0.312(4) 1 calc R U P A 2
C17B C 0.8901(7) 0.1949(6) 0.0906(4) 0.047(3) Uani 0.312(4) 1 d G . P A 2
H17B H 0.973871 0.135690 0.075154 0.057 Uiso 0.312(4) 1 calc R U P A 2
C19B C 0.8257(9) 0.1599(6) 0.1513(4) 0.041(2) Uani 0.312(4) 1 d G . P A 2
H19B H 0.865441 0.076762 0.177325 0.050 Uiso 0.312(4) 1 calc R U P A 2
C18B C 0.7032(9) 0.2466(8) 0.1740(3) 0.032(3) Uani 0.312(4) 1 d G . P A 2
H18B H 0.659159 0.222634 0.215445 0.038 Uiso 0.312(4) 1 calc R U P A 2
C20B C 0.3283(5) 0.4471(7) 0.1379(3) 0.027(2) Uani 0.333(4) 1 d G . P A 2
C21B C 0.3439(5) 0.3871(6) 0.0858(3) 0.035(2) Uani 0.333(4) 1 d G . P A 2
H21B H 0.438060 0.361585 0.064528 0.042 Uiso 0.333(4) 1 calc R U P A 2
C22B C 0.2218(6) 0.3645(6) 0.0647(2) 0.039(2) Uani 0.333(4) 1 d G . P A 2
H22B H 0.232541 0.323475 0.029018 0.047 Uiso 0.333(4) 1 calc R U P A 2
C23B C 0.0841(5) 0.4018(6) 0.0957(3) 0.039(2) Uani 0.333(4) 1 d G . P A 2
H23B H 0.000675 0.386367 0.081328 0.047 Uiso 0.333(4) 1 calc R U P A 2
C24B C 0.0685(5) 0.4618(5) 0.1479(3) 0.0532(15) Uani 0.667(4) 1 d G . P A 2
H24B H -0.025674 0.487369 0.169147 0.064 Uiso 0.667(4) 1 calc R U P A 2
C25B C 0.1905(6) 0.4845(6) 0.1690(3) 0.029(3) Uani 0.333(4) 1 d G . P A 2
H25B H 0.179844 0.525481 0.204657 0.035 Uiso 0.333(4) 1 calc R U P A 2
C26B C 0.4999(9) 0.6358(6) 0.1204(3) 0.027(2) Uani 0.311(4) 1 d G . P A 2
C27B C 0.4352(7) 0.6882(6) 0.0618(3) 0.031(2) Uani 0.311(4) 1 d G . P A 2
H27B H 0.373778 0.645752 0.047483 0.037 Uiso 0.311(4) 1 calc R U P A 2
C28B C 0.4602(8) 0.8028(6) 0.0243(3) 0.039(2) Uani 0.311(4) 1 d G . P A 2
H28B H 0.415960 0.838587 -0.015698 0.047 Uiso 0.311(4) 1 calc R U P A 2
C29B C 0.5500(9) 0.8649(5) 0.0453(4) 0.043(3) Uani 0.311(4) 1 d G . P A 2
H29B H 0.567160 0.943177 0.019643 0.051 Uiso 0.311(4) 1 calc R U P A 2
C30B C 0.6148(10) 0.8125(8) 0.1038(4) 0.041(4) Uani 0.311(4) 1 d G . P A 2
H30B H 0.676181 0.854933 0.118164 0.049 Uiso 0.311(4) 1 calc R U P A 2
C31B C 0.5897(10) 0.6979(8) 0.1413(3) 0.044(5) Uani 0.311(4) 1 d G . P A 2
H31B H 0.634000 0.662098 0.181346 0.053 Uiso 0.311(4) 1 calc R U P A 2
O1X O 0.2841(4) 0.8353(4) 0.4399(2) 0.0279(5) Uani 0.571(3) 1 d . . P B 3
C1X C 0.4583(9) 0.9577(8) 0.3904(4) 0.0311(4) Uani 0.429(3) 1 d . . P B 3
H1XA H 0.506406 1.024260 0.395596 0.037 Uiso 0.429(3) 1 calc R U P B 3
H1XB H 0.535097 0.875062 0.388746 0.037 Uiso 0.429(3) 1 calc R U P B 3
O2X O 0.0592(4) 0.7273(4) 0.42580(19) 0.0279(5) Uani 0.571(3) 1 d . . P B 3
C2X C 0.3441(6) 0.9369(5) 0.4465(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H2XA H 0.391880 0.913484 0.487828 0.037 Uiso 0.571(3) 1 calc R U P B 3
H2XB H 0.264518 1.018551 0.446143 0.037 Uiso 0.571(3) 1 calc R U P B 3
O3X O 0.0168(4) 0.7063(3) 0.30054(19) 0.0279(5) Uani 0.571(3) 1 d . . P B 3
C3X C 0.1807(6) 0.8083(5) 0.4909(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H3XA H 0.093431 0.884293 0.489875 0.037 Uiso 0.571(3) 1 calc R U P B 3
H3XB H 0.225576 0.789919 0.532673 0.037 Uiso 0.571(3) 1 calc R U P B 3
O4X O 0.1009(6) 0.8737(5) 0.1980(3) 0.0279(5) Uani 0.429(3) 1 d . . P B 3
C4X C 0.1361(6) 0.6919(6) 0.4827(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H4XA H 0.224432 0.618338 0.479601 0.037 Uiso 0.571(3) 1 calc R U P B 3
H4XB H 0.072031 0.664186 0.519977 0.037 Uiso 0.571(3) 1 calc R U P B 3
O5X O 0.3422(7) 0.9702(6) 0.2065(3) 0.0279(5) Uani 0.429(3) 1 d . . P B 3
C5X C 0.0218(6) 0.6177(5) 0.4111(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H5XA H -0.033095 0.576820 0.448283 0.037 Uiso 0.571(3) 1 calc R U P B 3
H5XB H 0.112749 0.551443 0.401513 0.037 Uiso 0.571(3) 1 calc R U P B 3
O6X O 0.3777(11) 1.0013(10) 0.3322(4) 0.0279(5) Uani 0.429(3) 1 d . . P B 3
C6X C -0.0712(6) 0.6655(6) 0.3540(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H6XA H -0.109557 0.594613 0.346604 0.037 Uiso 0.571(3) 1 calc R U P B 3
H6XB H -0.155972 0.739241 0.361438 0.037 Uiso 0.571(3) 1 calc R U P B 3
C7X C -0.0689(6) 0.7598(5) 0.2437(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H7XA H -0.140798 0.843542 0.248154 0.037 Uiso 0.571(3) 1 calc R U P B 3
H7XB H -0.123484 0.698214 0.237937 0.037 Uiso 0.571(3) 1 calc R U P B 3
C8X C 0.0371(7) 0.7807(5) 0.1874(3) 0.0311(4) Uani 0.571(3) 1 d . . P B 3
H8XA H 0.113160 0.698317 0.184429 0.037 Uiso 0.571(3) 1 calc R U P B 3
H8XB H -0.015226 0.812242 0.147066 0.037 Uiso 0.571(3) 1 calc R U P B 3
C9X C 0.2012(8) 0.8980(8) 0.1431(4) 0.0311(4) Uani 0.429(3) 1 d . . P B 3
H9XA H 0.148696 0.920310 0.102969 0.037 Uiso 0.429(3) 1 calc R U P B 3
H9XB H 0.283254 0.818683 0.141692 0.037 Uiso 0.429(3) 1 calc R U P B 3
C10X C 0.2597(8) 1.0072(8) 0.1483(4) 0.0311(4) Uani 0.429(3) 1 d . . P B 3
H10A H 0.325286 1.027269 0.110182 0.037 Uiso 0.429(3) 1 calc R U P B 3
H10B H 0.177581 1.086126 0.150428 0.037 Uiso 0.429(3) 1 calc R U P B 3
C11X C 0.3925(9) 1.0765(8) 0.2183(4) 0.0311(4) Uani 0.429(3) 1 d . . P B 3
H11A H 0.307239 1.151767 0.222941 0.037 Uiso 0.429(3) 1 calc R U P B 3
H11B H 0.458117 1.104962 0.181831 0.037 Uiso 0.429(3) 1 calc R U P B 3
C12X C 0.4756(10) 1.0289(8) 0.2796(4) 0.0311(4) Uani 0.429(3) 1 d . . P B 3
H12A H 0.555771 0.949271 0.276186 0.037 Uiso 0.429(3) 1 calc R U P B 3
H12B H 0.520278 1.096844 0.285999 0.037 Uiso 0.429(3) 1 calc R U P B 3
O1Y O 0.2592(8) 0.8087(7) 0.4336(4) 0.0522(7) Uani 0.429(3) 1 d . . P B 4
C1Y C 0.4340(10) 0.9384(9) 0.4034(4) 0.0594(8) Uani 0.571(3) 1 d . . P B 4
H1YA H 0.472320 1.002753 0.417644 0.071 Uiso 0.571(3) 1 calc R U P B 4
H1YB H 0.516062 0.858996 0.402165 0.071 Uiso 0.571(3) 1 calc R U P B 4
O2Y O 0.0363(7) 0.7214(6) 0.4004(3) 0.0522(7) Uani 0.429(3) 1 d . . P B 4
C2Y C 0.3090(11) 0.9036(11) 0.4515(6) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H2YA H 0.346105 0.870942 0.495138 0.071 Uiso 0.429(3) 1 calc R U P B 4
H2YB H 0.226494 0.982826 0.452330 0.071 Uiso 0.429(3) 1 calc R U P B 4
O3Y O 0.0128(7) 0.7366(6) 0.2670(4) 0.0522(7) Uani 0.429(3) 1 d . . P B 4
C3Y C 0.1541(11) 0.7597(12) 0.4815(5) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H3YA H 0.201130 0.719020 0.522756 0.071 Uiso 0.429(3) 1 calc R U P B 4
H3YB H 0.067786 0.832297 0.488704 0.071 Uiso 0.429(3) 1 calc R U P B 4
O4Y O 0.1152(6) 0.9136(5) 0.1814(3) 0.0522(7) Uani 0.571(3) 1 d . . P B 4
C4Y C 0.1081(11) 0.6637(10) 0.4571(6) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H4YA H 0.195398 0.592603 0.449030 0.071 Uiso 0.429(3) 1 calc R U P B 4
H4YB H 0.041002 0.625108 0.489537 0.071 Uiso 0.429(3) 1 calc R U P B 4
O5Y O 0.3487(7) 0.9946(6) 0.2137(3) 0.0522(7) Uani 0.571(3) 1 d . . P B 4
C5Y C -0.0197(12) 0.6329(10) 0.3754(6) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H5YA H -0.092651 0.600170 0.406741 0.071 Uiso 0.429(3) 1 calc R U P B 4
H5YB H 0.061917 0.557225 0.367385 0.071 Uiso 0.429(3) 1 calc R U P B 4
O6Y O 0.3808(11) 0.9908(9) 0.3418(4) 0.0522(7) Uani 0.571(3) 1 d . . P B 4
C6Y C -0.0892(11) 0.7036(10) 0.3153(6) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H6YA H -0.141457 0.648619 0.301024 0.071 Uiso 0.429(3) 1 calc R U P B 4
H6YB H -0.163158 0.784173 0.322970 0.071 Uiso 0.429(3) 1 calc R U P B 4
C7Y C -0.0448(12) 0.7928(10) 0.2062(6) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H7YA H -0.126638 0.871511 0.209259 0.071 Uiso 0.429(3) 1 calc R U P B 4
H7YB H -0.084446 0.729716 0.191550 0.071 Uiso 0.429(3) 1 calc R U P B 4
C8Y C 0.0685(11) 0.8278(10) 0.1606(5) 0.0594(8) Uani 0.429(3) 1 d . . P B 4
H8YA H 0.150750 0.749586 0.157149 0.071 Uiso 0.429(3) 1 calc R U P B 4
H8YB H 0.028432 0.866107 0.117757 0.071 Uiso 0.429(3) 1 calc R U P B 4
C9Y C 0.2189(8) 0.9527(9) 0.1364(4) 0.0594(8) Uani 0.571(3) 1 d . . P B 4
H9YA H 0.174482 0.989660 0.094357 0.071 Uiso 0.571(3) 1 calc R U P B 4
H9YB H 0.302560 0.876337 0.131587 0.071 Uiso 0.571(3) 1 calc R U P B 4
C10Y C 0.2733(8) 1.0529(8) 0.1567(4) 0.0594(8) Uani 0.571(3) 1 d . . P B 4
H10C H 0.340659 1.086564 0.122496 0.071 Uiso 0.571(3) 1 calc R U P B 4
H10D H 0.189316 1.127089 0.164341 0.071 Uiso 0.571(3) 1 calc R U P B 4
C11Y C 0.4260(9) 1.0733(9) 0.2329(4) 0.0594(8) Uani 0.571(3) 1 d . . P B 4
H11C H 0.356744 1.156520 0.240004 0.071 Uiso 0.571(3) 1 calc R U P B 4
H11D H 0.501281 1.093534 0.198999 0.071 Uiso 0.571(3) 1 calc R U P B 4
C12Y C 0.4968(10) 1.0005(9) 0.2925(4) 0.0594(8) Uani 0.571(3) 1 d . . P B 4
H12C H 0.555759 0.912305 0.287130 0.071 Uiso 0.571(3) 1 calc R U P B 4
H12D H 0.563035 1.046796 0.304053 0.071 Uiso 0.571(3) 1 calc R U P B 4

#


#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 2.0179(9) . ?
S1 K1 3.1572(10) . ?
P1 C1 1.664(3) . ?
P1 C8 1.833(3) . ?
P1 C2 1.851(3) . ?
C1 P2 1.607(3) . ?
C5 C6 1.368(5) . ?
C5 C4 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C2 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.388(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
K1 O1Y 2.691(8) . ?
K1 O3X 2.743(3) . ?
K1 O5X 2.780(7) . ?
K1 O4X 2.789(5) . ?
K1 O2Y 2.835(7) . ?
K1 O3Y 2.849(7) . ?
K1 O5Y 2.888(7) . ?
K1 O6X 2.937(11) . ?
K1 O6Y 2.938(11) . ?
K1 O1X 2.965(4) . ?
K1 O2X 3.010(4) . ?
K1 O4Y 3.041(5) . ?
P2 C14B 1.786(5) . ?
P2 C20A 1.823(3) . ?
P2 C26B 1.829(5) . ?
P2 C14A 1.878(3) . ?
P2 C26A 1.879(2) . ?
P2 C20B 1.888(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C14B C15B 1.3900 . ?
C14B C18B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C19B 1.3900 . ?
C17B H17B 0.9500 . ?
C19B C18B 1.3900 . ?
C19B H19B 0.9500 . ?
C18B H18B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
O1X C3X 1.418(7) . ?
O1X C2X 1.418(6) . ?
C1X O6X 1.453(12) . ?
C1X C2X 1.543(9) . ?
C1X H1XA 0.9900 . ?
C1X H1XB 0.9900 . ?
O2X C4X 1.414(7) . ?
O2X C5X 1.443(6) . ?
C2X H2XA 0.9900 . ?
C2X H2XB 0.9900 . ?
O3X C6X 1.401(7) . ?
O3X C7X 1.457(7) . ?
C3X C4X 1.495(7) . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
O4X C8X 1.385(7) . ?
O4X C9X 1.449(9) . ?
C4X H4XA 0.9900 . ?
C4X H4XB 0.9900 . ?
O5X C11X 1.450(9) . ?
O5X C10X 1.464(10) . ?
C5X C6X 1.498(8) . ?
C5X H5XA 0.9900 . ?
C5X H5XB 0.9900 . ?
O6X C12X 1.408(12) . ?
C6X H6XA 0.9900 . ?
C6X H6XB 0.9900 . ?
C7X C8X 1.496(8) . ?
C7X H7XA 0.9900 . ?
C7X H7XB 0.9900 . ?
C8X H8XA 0.9900 . ?
C8X H8XB 0.9900 . ?
C9X C10X 1.476(9) . ?
C9X H9XA 0.9900 . ?
C9X H9XB 0.9900 . ?
C10X H10A 0.9900 . ?
C10X H10B 0.9900 . ?
C11X C12X 1.521(10) . ?
C11X H11A 0.9900 . ?
C11X H11B 0.9900 . ?
C12X H12A 0.9900 . ?
C12X H12B 0.9900 . ?
O1Y C2Y 1.390(12) . ?
O1Y C3Y 1.464(13) . ?
C1Y O6Y 1.405(12) . ?
C1Y C2Y 1.549(13) . ?
C1Y H1YA 0.9900 . ?
C1Y H1YB 0.9900 . ?
O2Y C4Y 1.392(13) . ?
O2Y C5Y 1.444(13) . ?
C2Y H2YA 0.9900 . ?
C2Y H2YB 0.9900 . ?
O3Y C6Y 1.389(12) . ?
O3Y C7Y 1.409(12) . ?
C3Y C4Y 1.453(15) . ?
C3Y H3YA 0.9900 . ?
C3Y H3YB 0.9900 . ?
O4Y C8Y 1.316(11) . ?
O4Y C9Y 1.381(9) . ?
C4Y H4YA 0.9900 . ?
C4Y H4YB 0.9900 . ?
O5Y C10Y 1.415(10) . ?
O5Y C11Y 1.421(9) . ?
C5Y C6Y 1.466(14) . ?
C5Y H5YA 0.9900 . ?
C5Y H5YB 0.9900 . ?
O6Y C12Y 1.442(13) . ?
C6Y H6YA 0.9900 . ?
C6Y H6YB 0.9900 . ?
C7Y C8Y 1.439(14) . ?
C7Y H7YA 0.9900 . ?
C7Y H7YB 0.9900 . ?
C8Y H8YA 0.9900 . ?
C8Y H8YB 0.9900 . ?
C9Y C10Y 1.492(10) . ?
C9Y H9YA 0.9900 . ?
C9Y H9YB 0.9900 . ?
C10Y H10C 0.9900 . ?
C10Y H10D 0.9900 . ?
C11Y C12Y 1.467(11) . ?
C11Y H11C 0.9900 . ?
C11Y H11D 0.9900 . ?
C12Y H12C 0.9900 . ?
C12Y H12D 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
P1 S1 K1 96.64(3) . . ?
C1 P1 C8 106.81(13) . . ?
C1 P1 C2 113.70(14) . . ?
C8 P1 C2 100.12(13) . . ?
C1 P1 S1 120.99(11) . . ?
C8 P1 S1 106.99(9) . . ?
C2 P1 S1 106.06(9) . . ?
P2 C1 P1 141.25(19) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 P1 121.5(2) . . ?
C9 C8 P1 119.8(2) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O3X K1 O5X 119.48(15) . . ?
O3X K1 O4X 58.90(13) . . ?
O5X K1 O4X 60.59(15) . . ?
O1Y K1 O2Y 60.0(2) . . ?
O1Y K1 O3Y 119.9(2) . . ?
O2Y K1 O3Y 60.3(2) . . ?
O1Y K1 O5Y 117.5(2) . . ?
O2Y K1 O5Y 149.47(18) . . ?
O3Y K1 O5Y 110.0(2) . . ?
O3X K1 O6X 150.3(2) . . ?
O5X K1 O6X 59.88(17) . . ?
O4X K1 O6X 112.42(17) . . ?
O1Y K1 O6Y 60.7(2) . . ?
O2Y K1 O6Y 114.7(2) . . ?
O3Y K1 O6Y 149.0(2) . . ?
O5Y K1 O6Y 57.10(17) . . ?
O3X K1 O1X 113.90(11) . . ?
O5X K1 O1X 116.87(14) . . ?
O4X K1 O1X 148.83(14) . . ?
O6X K1 O1X 57.01(17) . . ?
O3X K1 O2X 58.61(11) . . ?
O5X K1 O2X 153.29(15) . . ?
O4X K1 O2X 111.24(13) . . ?
O6X K1 O2X 107.50(19) . . ?
O1X K1 O2X 55.43(10) . . ?
O1Y K1 O4Y 148.17(18) . . ?
O2Y K1 O4Y 107.97(18) . . ?
O3Y K1 O4Y 53.57(18) . . ?
O5Y K1 O4Y 56.42(15) . . ?
O6Y K1 O4Y 107.70(16) . . ?
C1 P2 C14B 120.3(3) . . ?
C1 P2 C20A 110.61(16) . . ?
C1 P2 C26B 119.3(3) . . ?
C14B P2 C26B 102.2(3) . . ?
C1 P2 C14A 117.53(17) . . ?
C20A P2 C14A 101.89(17) . . ?
C1 P2 C26A 120.10(15) . . ?
C20A P2 C26A 104.79(16) . . ?
C14A P2 C26A 99.66(16) . . ?
C1 P2 C20B 107.1(2) . . ?
C14B P2 C20B 103.0(3) . . ?
C26B P2 C20B 102.4(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 P1 120.7(2) . . ?
C3 C2 P1 121.5(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A P2 118.1(2) . . ?
C19A C14A P2 121.8(2) . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A P2 116.0(2) . . ?
C25A C20A P2 124.0(2) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A P2 122.95(18) . . ?
C31A C26A P2 117.01(18) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C15B C14B C18B 120.0 . . ?
C15B C14B P2 122.4(4) . . ?
C18B C14B P2 117.6(4) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C19B C17B C16B 120.0 . . ?
C19B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C19B C18B 120.0 . . ?
C17B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C18B C14B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C14B C18B H18B 120.0 . . ?
C21B C20B C25B 120.0 . . ?
C21B C20B P2 121.4(3) . . ?
C25B C20B P2 118.6(3) . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B P2 123.6(4) . . ?
C31B C26B P2 116.0(4) . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
C3X O1X C2X 112.3(4) . . ?
C3X O1X K1 120.8(3) . . ?
C2X O1X K1 119.4(3) . . ?
O6X C1X C2X 106.4(7) . . ?
O6X C1X H1XA 110.4 . . ?
C2X C1X H1XA 110.4 . . ?
O6X C1X H1XB 110.4 . . ?
C2X C1X H1XB 110.4 . . ?
H1XA C1X H1XB 108.6 . . ?
C4X O2X C5X 112.0(4) . . ?
C4X O2X K1 111.2(3) . . ?
C5X O2X K1 100.9(3) . . ?
O1X C2X C1X 109.1(5) . . ?
O1X C2X H2XA 109.9 . . ?
C1X C2X H2XA 109.9 . . ?
O1X C2X H2XB 109.9 . . ?
C1X C2X H2XB 109.9 . . ?
H2XA C2X H2XB 108.3 . . ?
C6X O3X C7X 110.9(4) . . ?
C6X O3X K1 123.0(3) . . ?
C7X O3X K1 118.9(3) . . ?
O1X C3X C4X 107.7(4) . . ?
O1X C3X H3XA 110.2 . . ?
C4X C3X H3XA 110.2 . . ?
O1X C3X H3XB 110.2 . . ?
C4X C3X H3XB 110.2 . . ?
H3XA C3X H3XB 108.5 . . ?
C8X O4X C9X 106.8(5) . . ?
C8X O4X K1 113.7(4) . . ?
C9X O4X K1 109.4(4) . . ?
O2X C4X C3X 108.0(5) . . ?
O2X C4X H4XA 110.1 . . ?
C3X C4X H4XA 110.1 . . ?
O2X C4X H4XB 110.1 . . ?
C3X C4X H4XB 110.1 . . ?
H4XA C4X H4XB 108.4 . . ?
C11X O5X C10X 112.5(6) . . ?
C11X O5X K1 119.4(5) . . ?
C10X O5X K1 117.8(4) . . ?
O2X C5X C6X 108.7(4) . . ?
O2X C5X H5XA 110.0 . . ?
C6X C5X H5XA 110.0 . . ?
O2X C5X H5XB 110.0 . . ?
C6X C5X H5XB 110.0 . . ?
H5XA C5X H5XB 108.3 . . ?
C12X O6X C1X 108.8(8) . . ?
C12X O6X K1 107.7(7) . . ?
C1X O6X K1 111.0(5) . . ?
O3X C6X C5X 108.1(4) . . ?
O3X C6X H6XA 110.1 . . ?
C5X C6X H6XA 110.1 . . ?
O3X C6X H6XB 110.1 . . ?
C5X C6X H6XB 110.1 . . ?
H6XA C6X H6XB 108.4 . . ?
O3X C7X C8X 107.4(4) . . ?
O3X C7X H7XA 110.2 . . ?
C8X C7X H7XA 110.2 . . ?
O3X C7X H7XB 110.2 . . ?
C8X C7X H7XB 110.2 . . ?
H7XA C7X H7XB 108.5 . . ?
O4X C8X C7X 105.9(5) . . ?
O4X C8X H8XA 110.5 . . ?
C7X C8X H8XA 110.5 . . ?
O4X C8X H8XB 110.5 . . ?
C7X C8X H8XB 110.5 . . ?
H8XA C8X H8XB 108.7 . . ?
O4X C9X C10X 109.1(6) . . ?
O4X C9X H9XA 109.9 . . ?
C10X C9X H9XA 109.9 . . ?
O4X C9X H9XB 109.9 . . ?
C10X C9X H9XB 109.9 . . ?
H9XA C9X H9XB 108.3 . . ?
O5X C10X C9X 109.0(6) . . ?
O5X C10X H10A 109.9 . . ?
C9X C10X H10A 109.9 . . ?
O5X C10X H10B 109.9 . . ?
C9X C10X H10B 109.9 . . ?
H10A C10X H10B 108.3 . . ?
O5X C11X C12X 108.5(7) . . ?
O5X C11X H11A 110.0 . . ?
C12X C11X H11A 110.0 . . ?
O5X C11X H11B 110.0 . . ?
C12X C11X H11B 110.0 . . ?
H11A C11X H11B 108.4 . . ?
O6X C12X C11X 109.5(7) . . ?
O6X C12X H12A 109.8 . . ?
C11X C12X H12A 109.8 . . ?
O6X C12X H12B 109.8 . . ?
C11X C12X H12B 109.8 . . ?
H12A C12X H12B 108.2 . . ?
C2Y O1Y C3Y 112.7(8) . . ?
C2Y O1Y K1 121.8(6) . . ?
C3Y O1Y K1 120.1(6) . . ?
O6Y C1Y C2Y 110.2(8) . . ?
O6Y C1Y H1YA 109.6 . . ?
C2Y C1Y H1YA 109.6 . . ?
O6Y C1Y H1YB 109.6 . . ?
C2Y C1Y H1YB 109.6 . . ?
H1YA C1Y H1YB 108.1 . . ?
C4Y O2Y C5Y 113.4(8) . . ?
C4Y O2Y K1 105.3(5) . . ?
C5Y O2Y K1 107.3(6) . . ?
O1Y C2Y C1Y 110.1(9) . . ?
O1Y C2Y H2YA 109.6 . . ?
C1Y C2Y H2YA 109.6 . . ?
O1Y C2Y H2YB 109.6 . . ?
C1Y C2Y H2YB 109.6 . . ?
H2YA C2Y H2YB 108.1 . . ?
C6Y O3Y C7Y 114.8(8) . . ?
C6Y O3Y K1 114.9(6) . . ?
C7Y O3Y K1 123.5(6) . . ?
C4Y C3Y O1Y 107.7(9) . . ?
C4Y C3Y H3YA 110.2 . . ?
O1Y C3Y H3YA 110.2 . . ?
C4Y C3Y H3YB 110.2 . . ?
O1Y C3Y H3YB 110.2 . . ?
H3YA C3Y H3YB 108.5 . . ?
C8Y O4Y C9Y 107.9(8) . . ?
C8Y O4Y K1 111.4(6) . . ?
C9Y O4Y K1 109.2(4) . . ?
O2Y C4Y C3Y 110.5(9) . . ?
O2Y C4Y K1 52.0(4) . . ?
C3Y C4Y K1 85.3(6) . . ?
O2Y C4Y H4YA 109.6 . . ?
C3Y C4Y H4YA 109.6 . . ?
K1 C4Y H4YA 77.1 . . ?
O2Y C4Y H4YB 109.6 . . ?
C3Y C4Y H4YB 109.6 . . ?
K1 C4Y H4YB 160.5 . . ?
H4YA C4Y H4YB 108.1 . . ?
C10Y O5Y C11Y 114.5(6) . . ?
C10Y O5Y K1 121.5(4) . . ?
C11Y O5Y K1 118.9(5) . . ?
O2Y C5Y C6Y 108.3(8) . . ?
O2Y C5Y H5YA 110.0 . . ?
C6Y C5Y H5YA 110.0 . . ?
O2Y C5Y H5YB 110.0 . . ?
C6Y C5Y H5YB 110.0 . . ?
H5YA C5Y H5YB 108.4 . . ?
C1Y O6Y C12Y 112.9(8) . . ?
C1Y O6Y K1 106.4(6) . . ?
C12Y O6Y K1 103.0(7) . . ?
O3Y C6Y C5Y 112.1(8) . . ?
O3Y C6Y H6YA 109.2 . . ?
C5Y C6Y H6YA 109.2 . . ?
O3Y C6Y H6YB 109.2 . . ?
C5Y C6Y H6YB 109.2 . . ?
H6YA C6Y H6YB 107.9 . . ?
O3Y C7Y C8Y 110.2(9) . . ?
O3Y C7Y H7YA 109.6 . . ?
C8Y C7Y H7YA 109.6 . . ?
O3Y C7Y H7YB 109.6 . . ?
C8Y C7Y H7YB 109.6 . . ?
H7YA C7Y H7YB 108.1 . . ?
O4Y C8Y C7Y 107.4(9) . . ?
O4Y C8Y H8YA 110.2 . . ?
C7Y C8Y H8YA 110.2 . . ?
O4Y C8Y H8YB 110.2 . . ?
C7Y C8Y H8YB 110.2 . . ?
H8YA C8Y H8YB 108.5 . . ?
O4Y C9Y C10Y 110.3(7) . . ?
O4Y C9Y H9YA 109.6 . . ?
C10Y C9Y H9YA 109.6 . . ?
O4Y C9Y H9YB 109.6 . . ?
C10Y C9Y H9YB 109.6 . . ?
H9YA C9Y H9YB 108.1 . . ?
O5Y C10Y C9Y 108.7(6) . . ?
O5Y C10Y H10C 110.0 . . ?
C9Y C10Y H10C 110.0 . . ?
O5Y C10Y H10D 110.0 . . ?
C9Y C10Y H10D 110.0 . . ?
H10C C10Y H10D 108.3 . . ?
O5Y C11Y C12Y 108.0(7) . . ?
O5Y C11Y H11C 110.1 . . ?
C12Y C11Y H11C 110.1 . . ?
O5Y C11Y H11D 110.1 . . ?
C12Y C11Y H11D 110.1 . . ?
H11C C11Y H11D 108.4 . . ?
O6Y C12Y C11Y 107.1(7) . . ?
O6Y C12Y H12C 110.3 . . ?
C11Y C12Y H12C 110.3 . . ?
O6Y C12Y H12D 110.3 . . ?
C11Y C12Y H12D 110.3 . . ?
H12C C12Y H12D 108.5 . . ?

#

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
C8 P1 C1 P2 -165.6(3) . . . . ?
C2 P1 C1 P2 -56.2(4) . . . . ?
S1 P1 C1 P2 71.9(3) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C1 P1 C8 C13 -168.7(2) . . . . ?
C2 P1 C8 C13 72.6(3) . . . . ?
S1 P1 C8 C13 -37.8(2) . . . . ?
C1 P1 C8 C9 13.3(3) . . . . ?
C2 P1 C8 C9 -105.4(2) . . . . ?
S1 P1 C8 C9 144.2(2) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
P1 C8 C9 C10 177.0(2) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
P1 C8 C13 C12 -176.8(2) . . . . ?
C11 C12 C13 C8 -0.1(5) . . . . ?
P1 C1 P2 C14B 56.4(4) . . . . ?
P1 C1 P2 C20A -165.7(3) . . . . ?
P1 C1 P2 C26B -71.1(4) . . . . ?
P1 C1 P2 C14A 77.9(3) . . . . ?
P1 C1 P2 C26A -43.5(4) . . . . ?
P1 C1 P2 C20B 173.3(3) . . . . ?
C6 C7 C2 C3 -0.1(5) . . . . ?
C6 C7 C2 P1 -175.9(3) . . . . ?
C1 P1 C2 C7 96.9(3) . . . . ?
C8 P1 C2 C7 -149.6(3) . . . . ?
S1 P1 C2 C7 -38.4(3) . . . . ?
C1 P1 C2 C3 -78.7(3) . . . . ?
C8 P1 C2 C3 34.8(3) . . . . ?
S1 P1 C2 C3 145.9(2) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
P1 C2 C3 C4 175.5(3) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C1 P2 C14A C15A -45.5(2) . . . . ?
C20A P2 C14A C15A -166.5(2) . . . . ?
C26A P2 C14A C15A 86.0(2) . . . . ?
C1 P2 C14A C19A 131.9(2) . . . . ?
C20A P2 C14A C19A 10.8(3) . . . . ?
C26A P2 C14A C19A -96.6(2) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
P2 C14A C15A C16A 177.4(3) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
P2 C14A C19A C18A -177.3(3) . . . . ?
C1 P2 C20A C21A -37.3(3) . . . . ?
C14A P2 C20A C21A 88.4(2) . . . . ?
C26A P2 C20A C21A -168.2(2) . . . . ?
C1 P2 C20A C25A 142.7(2) . . . . ?
C14A P2 C20A C25A -91.5(3) . . . . ?
C26A P2 C20A C25A 11.9(3) . . . . ?
C25A C20A C21A C22A 0.0 . . . . ?
P2 C20A C21A C22A -179.9(3) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C20A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
P2 C20A C25A C24A 179.9(3) . . . . ?
C1 P2 C26A C27A 161.8(2) . . . . ?
C20A P2 C26A C27A -73.1(2) . . . . ?
C14A P2 C26A C27A 32.0(2) . . . . ?
C1 P2 C26A C31A -20.4(3) . . . . ?
C20A P2 C26A C31A 104.6(2) . . . . ?
C14A P2 C26A C31A -150.2(2) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
P2 C26A C27A C28A 177.7(3) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
P2 C26A C31A C30A -177.8(2) . . . . ?
C1 P2 C14B C15B -154.2(4) . . . . ?
C26B P2 C14B C15B -19.3(5) . . . . ?
C20B P2 C14B C15B 86.8(5) . . . . ?
C1 P2 C14B C18B 23.6(5) . . . . ?
C26B P2 C14B C18B 158.5(4) . . . . ?
C20B P2 C14B C18B -95.5(4) . . . . ?
C18B C14B C15B C16B 0.0 . . . . ?
P2 C14B C15B C16B 177.7(6) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C19B 0.0 . . . . ?
C16B C17B C19B C18B 0.0 . . . . ?
C17B C19B C18B C14B 0.0 . . . . ?
C15B C14B C18B C19B 0.0 . . . . ?
P2 C14B C18B C19B -177.8(5) . . . . ?
C1 P2 C20B C21B -145.9(3) . . . . ?
C14B P2 C20B C21B -18.1(5) . . . . ?
C26B P2 C20B C21B 87.8(4) . . . . ?
C1 P2 C20B C25B 32.9(4) . . . . ?
C14B P2 C20B C25B 160.7(3) . . . . ?
C26B P2 C20B C25B -93.4(4) . . . . ?
C25B C20B C21B C22B 0.0 . . . . ?
P2 C20B C21B C22B 178.8(5) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C20B 0.0 . . . . ?
C21B C20B C25B C24B 0.0 . . . . ?
P2 C20B C25B C24B -178.8(5) . . . . ?
C1 P2 C26B C27B -138.4(4) . . . . ?
C14B P2 C26B C27B 86.1(6) . . . . ?
C20B P2 C26B C27B -20.4(6) . . . . ?
C1 P2 C26B C31B 48.5(4) . . . . ?
C14B P2 C26B C31B -87.0(4) . . . . ?
C20B P2 C26B C31B 166.5(4) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
P2 C26B C27B C28B -172.8(6) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
P2 C26B C31B C30B 173.4(5) . . . . ?
C3X O1X C2X C1X 178.4(5) . . . . ?
K1 O1X C2X C1X -31.7(6) . . . . ?
O6X C1X C2X O1X 63.8(8) . . . . ?
C2X O1X C3X C4X -174.5(4) . . . . ?
K1 O1X C3X C4X 36.1(5) . . . . ?
C5X O2X C4X C3X 175.4(4) . . . . ?
K1 O2X C4X C3X 63.3(4) . . . . ?
O1X C3X C4X O2X -65.8(5) . . . . ?
C4X O2X C5X C6X 174.7(4) . . . . ?
K1 O2X C5X C6X -66.9(4) . . . . ?
C2X C1X O6X C12X 176.7(7) . . . . ?
C2X C1X O6X K1 -64.9(7) . . . . ?
C7X O3X C6X C5X -177.4(4) . . . . ?
K1 O3X C6X C5X -27.6(5) . . . . ?
O2X C5X C6X O3X 67.5(5) . . . . ?
C6X O3X C7X C8X -171.1(4) . . . . ?
K1 O3X C7X C8X 37.7(5) . . . . ?
C9X O4X C8X C7X -178.5(5) . . . . ?
K1 O4X C8X C7X 60.8(5) . . . . ?
O3X C7X C8X O4X -63.5(5) . . . . ?
C8X O4X C9X C10X 173.7(6) . . . . ?
K1 O4X C9X C10X -62.9(6) . . . . ?
C11X O5X C10X C9X -174.9(7) . . . . ?
K1 O5X C10X C9X -29.7(7) . . . . ?
O4X C9X C10X O5X 61.9(7) . . . . ?
C10X O5X C11X C12X 179.6(6) . . . . ?
K1 O5X C11X C12X 35.1(8) . . . . ?
C1X O6X C12X C11X -179.3(7) . . . . ?
K1 O6X C12X C11X 60.3(7) . . . . ?
O5X C11X C12X O6X -65.6(9) . . . . ?
C3Y O1Y C2Y C1Y 172.8(8) . . . . ?
K1 O1Y C2Y C1Y -33.0(10) . . . . ?
O6Y C1Y C2Y O1Y 62.1(11) . . . . ?
C2Y O1Y C3Y C4Y 178.9(9) . . . . ?
K1 O1Y C3Y C4Y 24.2(10) . . . . ?
C5Y O2Y C4Y C3Y -176.8(8) . . . . ?
K1 O2Y C4Y C3Y 66.2(8) . . . . ?
C5Y O2Y C4Y K1 117.0(8) . . . . ?
O1Y C3Y C4Y O2Y -62.3(10) . . . . ?
O1Y C3Y C4Y K1 -16.0(7) . . . . ?
C4Y O2Y C5Y C6Y -178.7(8) . . . . ?
K1 O2Y C5Y C6Y -62.8(9) . . . . ?
C2Y C1Y O6Y C12Y -168.1(9) . . . . ?
C2Y C1Y O6Y K1 -55.8(9) . . . . ?
C7Y O3Y C6Y C5Y 173.7(8) . . . . ?
K1 O3Y C6Y C5Y -34.0(10) . . . . ?
O2Y C5Y C6Y O3Y 67.5(11) . . . . ?
C6Y O3Y C7Y C8Y 177.7(8) . . . . ?
K1 O3Y C7Y C8Y 28.1(11) . . . . ?
C9Y O4Y C8Y C7Y -177.1(7) . . . . ?
K1 O4Y C8Y C7Y 63.0(8) . . . . ?
O3Y C7Y C8Y O4Y -60.7(11) . . . . ?
C8Y O4Y C9Y C10Y 178.6(7) . . . . ?
K1 O4Y C9Y C10Y -60.1(6) . . . . ?
C11Y O5Y C10Y C9Y 170.7(7) . . . . ?
K1 O5Y C10Y C9Y -34.9(8) . . . . ?
O4Y C9Y C10Y O5Y 64.8(8) . . . . ?
C10Y O5Y C11Y C12Y 179.5(7) . . . . ?
K1 O5Y C11Y C12Y 24.4(9) . . . . ?
C1Y O6Y C12Y C11Y -171.9(8) . . . . ?
K1 O6Y C12Y C11Y 73.7(7) . . . . ?
O5Y C11Y C12Y O6Y -67.9(10) . . . . ?

#

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.063
######### additional information out of the cif_od #######  
_audit_creation_date             2022-02-24
_cell_oxdiff_length_a            9.46916(14)
_cell_oxdiff_length_b            10.89449(15)
_cell_oxdiff_length_c            21.4146(2)
_cell_oxdiff_angle_alpha         77.0358(11)
_cell_oxdiff_angle_beta          83.3737(11)
_cell_oxdiff_angle_gamma         73.6673(12)
_cell_oxdiff_volume              2062.74(5)
_cell_oxdiff_measurement_reflns_used 28639
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0399
-4 4 -5 0.0227
5 5 7 0.0980
2 7 4 0.0739
-4 4 -1 0.0265
-6 0 0 0.0345
-5 -5 1 0.0336
6 4 -1 0.1025
-1 4 -10 0.0457
-1 3 13 0.0383
1 -3 -13 0.0538
1 0 -13 0.0496
-4 -3 -12 0.0363
3 3 -9 0.0525
4 0 -9 0.0815

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0011 -1.0000 0.0002 0.0201 0.0355 -0.1449
-3.5545 3.6039 -4.6361 0.2476 0.3213 0.9140
4.9414 4.8898 7.2939 -0.6017 -0.7855 0.1446
2.4081 7.0110 3.9513 -0.4136 -0.5412 0.7321
-3.7018 4.0691 -1.3384 0.0109 0.3811 0.9245
-5.8920 0.0148 -0.3249 0.0228 0.8668 0.4982
-5.1493 -4.8638 1.0785 0.0240 0.9539 -0.2991
5.5007 4.2934 -0.9000 -0.0249 -0.9827 0.1836
-0.9804 3.5577 -9.5607 0.5878 -0.1398 0.7969
-0.7767 2.8515 12.9747 -0.9518 0.2281 0.2053
0.7965 -2.9236 -12.9127 0.9489 -0.2274 -0.2186
0.8096 -0.3608 -13.3934 0.9306 -0.3287 0.1613
-3.8378 -2.7154 -11.7533 0.8653 0.4707 0.1720
2.7182 3.3468 -9.3694 0.5784 -0.6769 0.4552
4.0815 -0.2833 -9.1860 0.6385 -0.7464 -0.1873

#

_oxdiff_exptl_absorpt_empirical_full_min 0.212
_oxdiff_exptl_absorpt_empirical_full_max 2.613
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0001147000
_diffrn_orient_matrix_UB_12      -0.0200993000
_diffrn_orient_matrix_UB_13      -0.0689447000
_diffrn_orient_matrix_UB_21      -0.1481135000
_diffrn_orient_matrix_UB_22      -0.0356479000
_diffrn_orient_matrix_UB_23      0.0165473000
_diffrn_orient_matrix_UB_31      -0.0830327000
_diffrn_orient_matrix_UB_32      0.1447602000
_diffrn_orient_matrix_UB_33      -0.0209651000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   7.00   0.50    1.50    --  -47.28 103.00-142.00  176
  2  ω     15.00  83.00   0.50    1.50    --   47.28-103.00 115.00  136
  3  ω   -163.00 -84.00   0.50    6.00    --  -91.75-103.00 115.00  158
  4  ω    -81.00 -19.00   0.50    6.00    --  -91.75 103.00-142.00  124
  5  ω     33.00 106.00   0.50    6.00    --  105.91-103.00 115.00  146
  6  ω    106.00 178.00   0.50    6.00    --  105.91 103.00-142.00  144
  7  ω    -23.00  28.00   0.50    1.50    --  -47.28  19.00-180.00  102
  8  ω   -119.00 -73.00   0.50    1.50    --  -47.28-125.00-180.00   92
  9  ω   -119.00 -73.00   0.50    1.50    --  -47.28-125.00-150.00   92
 10  ω    -23.00  28.00   0.50    1.50    --  -47.28  19.00 120.00  102
 11  ω   -119.00 -73.00   0.50    1.50    --  -47.28-125.00 -90.00   92
 12  ω    -23.00  28.00   0.50    1.50    --  -47.28  19.00 -30.00  102
 13  ω    -26.00  46.00   0.50    1.50    --   47.28 -38.00 120.00  144
 14  ω    -26.00  46.00   0.50    1.50    --   47.28 -38.00-180.00  144
 15  ω    -68.00 -19.00   0.50    6.00    --  -91.75  61.00-120.00   98
 16  ω    -48.00 -20.00   0.50    6.00    --  -91.75  45.00 -60.00   56
 17  ω    -48.00 -20.00   0.50    6.00    --  -91.75  45.00 -30.00   56
 18  ω   -163.00 -73.00   0.50    6.00    --  -91.75 -66.00 -88.26  180
 19  ω   -163.00 -83.00   0.50    6.00    --  -91.75 -94.00-120.00  160
 20  ω    -48.00 -20.00   0.50    6.00    --  -91.75  45.00  60.00   56
 21  ω   -163.00 -76.00   0.50    6.00    --  -91.75 -58.00 137.68  174
 22  ω   -163.00 -75.00   0.50    6.00    --  -91.75 -62.00 167.77  176
 23  ω    -48.00 -20.00   0.50    6.00    --  -91.75  45.00 150.00   56
 24  ω   -163.00 -71.00   0.50    6.00    --  -91.75 -73.00  69.58  184
 25  ω   -163.00 -70.00   0.50    6.00    --  -91.75 -75.00-163.72  186
 26  ω     34.00 112.00   0.50    6.00    --  105.91-125.00 -90.00  156
 27  ω     93.00 178.00   0.50    6.00    --  105.91  30.00 -60.00  170
 28  ω     33.00 106.00   0.50    6.00    --  105.91 -94.00  60.00  146
 29  ω     34.00 112.00   0.50    6.00    --  105.91-125.00-150.00  156
 30  ω     33.00 106.00   0.50    6.00    --  105.91 -94.00 120.00  146
 31  ω     34.00 112.00   0.50    6.00    --  105.91-125.00 -30.00  156
 32  ω     33.00 108.00   0.50    6.00    --  105.91 -77.00 -30.00  150
 33  ω     34.00 112.00   0.50    6.00    --  105.91-125.00 -60.00  156
 34  ω     95.00 178.00   0.50    6.00    --  105.91 125.00 -60.00  166
 35  ω     33.00 106.00   0.50    6.00    --  105.91 -94.00   0.00  146
 36  ω     34.00 112.00   0.50    6.00    --  105.91-125.00  60.00  156
 37  ω     33.00  74.00   0.50    6.00    --  105.91 -61.00 -30.00   82
 38  ω   -119.00 -25.00   0.50    1.50    --  -47.28 -77.00-120.00  188
 39  ω     25.00 119.00   0.50    1.50    --   47.28  77.00 120.00  188
 40  ω     25.00 119.00   0.50    1.50    --   47.28  77.00  30.00  188
 41  ω     32.00 119.00   0.50    1.50    --   47.28  57.00 120.00  174
 42  ω     25.00 119.00   0.50    1.50    --   47.28  77.00 -60.00  188
 43  ω     32.00 119.00   0.50    1.50    --   47.28  57.00  30.00  174
 44  ω     32.00 119.00   0.50    1.50    --   47.28  57.00 -90.00  174
 45  ω     25.00 119.00   0.50    1.50    --   47.28  77.00-180.00  188
 46  ω   -163.00-125.00   0.50    6.00    --  -91.75 -71.00 -14.26   76
 47  ω   -163.00 -71.00   0.50    6.00    --  -91.75 -72.00-142.88  184
 48  ω   -163.00 -69.00   0.50    6.00    --  -91.75 -77.00 -30.00  188
 49  ω   -163.00 -69.00   0.50    6.00    --  -91.75 -77.00  30.00  188
 50  ω   -163.00 -69.00   0.50    6.00    --  -91.75 -77.00 120.00  188
 51  ω   -163.00 -73.00   0.50    6.00    --  -91.75 -66.00  85.25  180
 52  ω   -163.00 -71.00   0.50    6.00    --  -91.75 -71.00-107.32  184
 53  ω   -163.00 -69.00   0.50    6.00    --  -91.75 -76.00 140.00  188
 54  ω   -163.00 -72.00   0.50    6.00    --  -91.75 -69.00  -2.31  182
 55  ω   -163.00 -69.00   0.50    6.00    --  -91.75 -77.00  48.97  188
 56  ω   -163.00 -69.00   0.50    6.00    --  -91.75 -76.00 -55.84  188
;
_diffrn_oxdiff_digest_frames     
;
01e217b94e9c65da663be77269b152cebf08318c1fd
;
_diffrn_oxdiff_digest_hkl        
;
017187a75e93c112e29057cf0d02335f480870
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         KC44H60O6SP2








####################################################################### 
# 
# 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_s1_a
_database_code_depnum_ccdc_archive 'CCDC 2307048'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
#
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H55 Cl P2 S Th, C7 H8'
_chemical_formula_sum            'C58 H63 Cl P2 S Th'
_chemical_formula_weight         1121.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1389(3)
_cell_length_b                   14.1799(4)
_cell_length_c                   14.3984(4)
_cell_angle_alpha                94.1930(10)
_cell_angle_beta                 90.4360(10)
_cell_angle_gamma                93.0160(10)
_cell_volume                     2468.15(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      33.65
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9211.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            129878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture P2'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13311
_reflns_number_total             14377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+2.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0414
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
1.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43391(14) 0.70166(12) 0.26210(11) 0.0156(3) Uani 1 1 d . . . . .
Th1 Th 0.28445(2) 0.78653(2) 0.17125(2) 0.01428(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29117(4) 0.90275(3) 0.32740(3) 0.02542(9) Uani 1 1 d . . . . .
S1 S 0.38835(4) 0.63812(3) 0.06141(3) 0.01863(8) Uani 1 1 d . . . . .
P1 P 0.45822(3) 0.60892(3) 0.18400(3) 0.01455(8) Uani 1 1 d . . . . .
P2 P 0.51250(4) 0.73144(3) 0.35899(3) 0.01485(8) Uani 1 1 d . . . . .
C2 C 0.60150(14) 0.58250(12) 0.16010(12) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.64758(15) 0.50145(13) 0.18856(13) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.603648 0.456469 0.219739 0.027 Uiso 1 1 calc R . . . .
C4 C 0.75804(17) 0.48637(15) 0.17129(15) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.788960 0.430505 0.190050 0.037 Uiso 1 1 calc R . . . .
C5 C 0.82304(16) 0.55150(17) 0.12731(16) 0.0351(5) Uani 1 1 d . . . . .
H5 H 0.898917 0.541346 0.117378 0.042 Uiso 1 1 calc R . . . .
C6 C 0.77795(17) 0.63162(16) 0.09764(16) 0.0333(5) Uani 1 1 d . . . . .
H6 H 0.822512 0.676232 0.066539 0.040 Uiso 1 1 calc R . . . .
C7 C 0.66744(16) 0.64689(14) 0.11330(14) 0.0257(4) Uani 1 1 d . . . . .
H7 H 0.636374 0.701621 0.092004 0.031 Uiso 1 1 calc R . . . .
C8 C 0.39947(14) 0.49322(12) 0.21151(12) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.35872(14) 0.47897(13) 0.29931(13) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.365103 0.529063 0.346912 0.024 Uiso 1 1 calc R . . . .
C10 C 0.30853(16) 0.39214(14) 0.31862(14) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.280919 0.383240 0.379095 0.031 Uiso 1 1 calc R . . . .
C11 C 0.29893(18) 0.31906(14) 0.24991(16) 0.0314(4) Uani 1 1 d . . . . .
H11 H 0.263358 0.260172 0.262579 0.038 Uiso 1 1 calc R . . . .
C12 C 0.34140(17) 0.33179(14) 0.16211(15) 0.0298(4) Uani 1 1 d . . . . .
H12 H 0.335941 0.281021 0.115166 0.036 Uiso 1 1 calc R . . . .
C13 C 0.39187(15) 0.41827(13) 0.14240(14) 0.0236(4) Uani 1 1 d . . . . .
H13 H 0.421057 0.426483 0.082322 0.028 Uiso 1 1 calc R . . . .
C14 C 0.62135(14) 0.65112(12) 0.38217(12) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.59244(15) 0.56637(13) 0.42123(12) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.517668 0.552606 0.436735 0.026 Uiso 1 1 calc R . . . .
C16 C 0.67072(17) 0.50183(14) 0.43787(13) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.649483 0.444454 0.464660 0.031 Uiso 1 1 calc R . . . .
C17 C 0.77989(17) 0.52094(15) 0.41544(14) 0.0294(4) Uani 1 1 d . . . . .
H17 H 0.833797 0.476833 0.426811 0.035 Uiso 1 1 calc R . . . .
C18 C 0.81004(16) 0.60448(15) 0.37646(15) 0.0300(4) Uani 1 1 d . . . . .
H18 H 0.884825 0.617440 0.360517 0.036 Uiso 1 1 calc R . . . .
C19 C 0.73188(15) 0.66972(14) 0.36037(14) 0.0239(4) Uani 1 1 d . . . . .
H19 H 0.753776 0.727362 0.334359 0.029 Uiso 1 1 calc R . . . .
C20 C 0.58802(14) 0.84599(12) 0.35771(12) 0.0184(3) Uani 1 1 d . . . . .
C21 C 0.65229(17) 0.86186(13) 0.28012(13) 0.0257(4) Uani 1 1 d . . . . .
H21 H 0.649676 0.816202 0.228363 0.031 Uiso 1 1 calc R . . . .
C22 C 0.71986(18) 0.94320(14) 0.27741(15) 0.0309(4) Uani 1 1 d . . . . .
H22 H 0.763768 0.952850 0.224248 0.037 Uiso 1 1 calc R . . . .
C23 C 0.72355(18) 1.01040(15) 0.35192(17) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.770771 1.065860 0.350486 0.040 Uiso 1 1 calc R . . . .
C24 C 0.6585(2) 0.99683(15) 0.42848(17) 0.0376(5) Uani 1 1 d . . . . .
H24 H 0.659452 1.043893 0.478993 0.045 Uiso 1 1 calc R . . . .
C25 C 0.59137(17) 0.91449(14) 0.43207(14) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.547769 0.905071 0.485446 0.034 Uiso 1 1 calc R . . . .
C26 C 0.43936(15) 0.73641(12) 0.46928(12) 0.0181(3) Uani 1 1 d . . . . .
C27 C 0.32504(15) 0.73689(12) 0.47057(13) 0.0199(3) Uani 1 1 d . . . . .
H27 H 0.284794 0.734775 0.413545 0.024 Uiso 1 1 calc R . . . .
C28 C 0.26871(16) 0.74045(13) 0.55455(13) 0.0247(4) Uani 1 1 d . . . . .
H28 H 0.190512 0.741352 0.554661 0.030 Uiso 1 1 calc R . . . .
C29 C 0.32678(18) 0.74266(14) 0.63783(14) 0.0287(4) Uani 1 1 d . . . . .
H29 H 0.288406 0.744556 0.695133 0.034 Uiso 1 1 calc R . . . .
C30 C 0.44084(18) 0.74211(16) 0.63764(13) 0.0310(4) Uani 1 1 d . . . . .
H30 H 0.480596 0.743826 0.694880 0.037 Uiso 1 1 calc R . . . .
C31 C 0.49712(16) 0.73906(14) 0.55420(13) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.575364 0.738765 0.554532 0.030 Uiso 1 1 calc R . . . .
C32 C 0.11362(14) 0.66660(13) 0.25600(13) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.07036(15) 0.75746(13) 0.25573(13) 0.0220(4) Uani 1 1 d . . . . .
C34 C 0.05029(15) 0.77634(13) 0.16222(14) 0.0230(4) Uani 1 1 d . . . . .
C35 C 0.08314(14) 0.69758(13) 0.10411(13) 0.0213(4) Uani 1 1 d . . . . .
C36 C 0.12142(14) 0.62961(12) 0.16256(13) 0.0196(3) Uani 1 1 d . . . . .
C37 C 0.12476(16) 0.61034(14) 0.34001(14) 0.0277(4) Uani 1 1 d . . . . .
H37A H 0.074713 0.553681 0.333232 0.041 Uiso 1 1 calc GR . . . .
H37B H 0.105878 0.649261 0.396111 0.041 Uiso 1 1 calc GR . . . .
H37C H 0.200928 0.591484 0.345369 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.03286(18) 0.81668(15) 0.33931(16) 0.0343(5) Uani 1 1 d . . . . .
H38A H 0.043213 0.883900 0.328135 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.076318 0.803580 0.394092 0.052 Uiso 1 1 calc GR . . . .
H38C H -0.045386 0.801145 0.350161 0.052 Uiso 1 1 calc GR . . . .
C39 C -0.01947(18) 0.85486(16) 0.13475(18) 0.0373(5) Uani 1 1 d . . . . .
H39A H -0.027394 0.851600 0.066788 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.016099 0.916141 0.156793 0.056 Uiso 1 1 calc GR . . . .
H39C H -0.092481 0.847891 0.162803 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.06540(18) 0.67869(16) 0.00095(14) 0.0316(4) Uani 1 1 d . . . . .
H40A H 0.029663 0.732138 -0.023725 0.047 Uiso 1 1 calc GR . . . .
H40B H 0.018275 0.620808 -0.011408 0.047 Uiso 1 1 calc GR . . . .
H40C H 0.136699 0.670814 -0.029330 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.14261(15) 0.52856(13) 0.13120(15) 0.0265(4) Uani 1 1 d . . . . .
H41A H 0.072971 0.494887 0.111042 0.040 Uiso 1 1 calc GR . . . .
H41B H 0.174426 0.497512 0.182979 0.040 Uiso 1 1 calc GR . . . .
H41C H 0.194219 0.527554 0.079170 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.24414(16) 0.91178(13) 0.02275(13) 0.0236(4) Uani 1 1 d . . . . .
C43 C 0.27608(16) 0.97169(13) 0.10226(13) 0.0238(4) Uani 1 1 d . . . . .
C44 C 0.38885(16) 0.95862(13) 0.12172(13) 0.0226(4) Uani 1 1 d . . . . .
C45 C 0.42589(15) 0.88963(13) 0.05471(13) 0.0219(4) Uani 1 1 d . . . . .
C46 C 0.33571(16) 0.85912(13) -0.00539(12) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.14499(18) 0.92231(17) -0.03854(16) 0.0343(5) Uani 1 1 d . . . . .
H47A H 0.168232 0.953328 -0.094337 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.091840 0.960832 -0.004282 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.110420 0.859635 -0.056869 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.2099(2) 1.04827(15) 0.14897(17) 0.0359(5) Uani 1 1 d . . . . .
H48A H 0.240770 1.110355 0.133445 0.054 Uiso 1 1 calc GR . . . .
H48B H 0.212917 1.044338 0.216605 0.054 Uiso 1 1 calc GR . . . .
H48C H 0.133096 1.039943 0.127246 0.054 Uiso 1 1 calc GR . . . .
C49 C 0.46061(19) 1.01973(15) 0.19011(15) 0.0330(5) Uani 1 1 d . . . . .
H49A H 0.531756 1.034919 0.161538 0.049 Uiso 1 1 calc GR . . . .
H49B H 0.472591 0.985670 0.245834 0.049 Uiso 1 1 calc GR . . . .
H49C H 0.424227 1.078424 0.207532 0.049 Uiso 1 1 calc GR . . . .
C50 C 0.54359(16) 0.86593(15) 0.03962(14) 0.0285(4) Uani 1 1 d . . . . .
H50A H 0.545904 0.803842 0.005220 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.581001 0.864332 0.099998 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.580836 0.914131 0.003781 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.34070(18) 0.79671(15) -0.09434(13) 0.0298(4) Uani 1 1 d . . . . .
H51A H 0.340699 0.835916 -0.147645 0.045 Uiso 1 1 calc GR . . . .
H51B H 0.276372 0.751801 -0.098755 0.045 Uiso 1 1 calc GR . . . .
H51C H 0.408279 0.761813 -0.094513 0.045 Uiso 1 1 calc GR . . . .
C52 C 0.0444(2) 0.17645(18) 0.37788(18) 0.0469(6) Uani 1 1 d . . . . .
C53 C -0.0132(2) 0.1756(2) 0.2915(2) 0.0571(8) Uani 1 1 d . . . . .
H53 H -0.032213 0.117057 0.257257 0.068 Uiso 1 1 calc R . . . .
C54 C -0.0415(2) 0.2596(2) 0.25708(19) 0.0538(7) Uani 1 1 d . . . . .
H54 H -0.079244 0.258054 0.198887 0.065 Uiso 1 1 calc R . . . .
C55 C -0.0167(2) 0.3442(2) 0.30450(19) 0.0484(6) Uani 1 1 d . . . . .
H55 H -0.036149 0.401372 0.279584 0.058 Uiso 1 1 calc R . . . .
C56 C 0.0364(2) 0.34635(18) 0.38838(18) 0.0401(5) Uani 1 1 d . . . . .
H56 H 0.052170 0.405289 0.422848 0.048 Uiso 1 1 calc R . . . .
C57 C 0.06746(19) 0.26409(16) 0.42367(16) 0.0357(5) Uani 1 1 d . . . . .
H57 H 0.106103 0.267810 0.481559 0.043 Uiso 1 1 calc R . . . .
C58 C 0.0770(4) 0.0879(2) 0.4176(3) 0.0900(14) Uani 1 1 d . . . . .
H58A H 0.118096 0.050471 0.371040 0.135 Uiso 1 1 calc GR . . . .
H58B H 0.010715 0.051026 0.434832 0.135 Uiso 1 1 calc GR . . . .
H58C H 0.123601 0.103906 0.472920 0.135 Uiso 1 1 calc GR . . . .


_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 Th1 2.6220(16) . ?
C1 P1 1.7060(17) . ?
C1 P2 1.6988(17) . ?
Th1 Cl1 2.6869(4) . ?
Th1 S1 2.8885(4) . ?
Th1 C33 2.9004(18) . ?
Th1 C34 2.8401(18) . ?
Th1 C35 2.8211(17) . ?
Th1 C36 2.8941(17) . ?
Th1 C42 2.9319(18) . ?
Th1 C43 2.8807(18) . ?
Th1 C44 2.8306(17) . ?
Th1 C45 2.8353(17) . ?
Th1 C46 2.8730(17) . ?
S1 P1 2.0317(6) . ?
P1 C2 1.8283(17) . ?
P1 C8 1.8258(17) . ?
P2 C14 1.8335(17) . ?
P2 C20 1.8241(18) . ?
P2 C26 1.8238(17) . ?
C2 C3 1.391(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.388(3) . ?
C8 C9 1.386(2) . ?
C8 C13 1.401(2) . ?
C9 C10 1.392(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.391(3) . ?
C14 C15 1.393(2) . ?
C14 C19 1.396(2) . ?
C15 C16 1.385(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.389(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.391(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.392(3) . ?
C26 C27 1.388(2) . ?
C26 C31 1.402(2) . ?
C27 C28 1.393(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.385(3) . ?
C30 C31 1.386(3) . ?
C32 C33 1.417(3) . ?
C32 C36 1.414(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.414(3) . ?
C33 C38 1.504(3) . ?
C34 C35 1.422(3) . ?
C34 C39 1.507(3) . ?
C35 C36 1.419(3) . ?
C35 C40 1.502(3) . ?
C36 C41 1.506(2) . ?
C42 C43 1.414(3) . ?
C42 C46 1.417(3) . ?
C42 C47 1.507(3) . ?
C43 C44 1.420(3) . ?
C43 C48 1.506(3) . ?
C44 C45 1.416(3) . ?
C44 C49 1.504(3) . ?
C45 C46 1.420(3) . ?
C45 C50 1.499(3) . ?
C46 C51 1.506(3) . ?
C52 C53 1.421(4) . ?
C52 C57 1.378(3) . ?
C52 C58 1.487(4) . ?
C53 C54 1.383(4) . ?
C54 C55 1.354(4) . ?
C55 C56 1.362(4) . ?
C56 C57 1.375(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
P1 C1 Th1 100.71(7) . . ?
P2 C1 Th1 134.48(8) . . ?
P2 C1 P1 123.73(10) . . ?
C1 Th1 Cl1 82.15(4) . . ?
C1 Th1 S1 65.80(4) . . ?
C1 Th1 C33 109.97(5) . . ?
C1 Th1 C34 135.23(5) . . ?
C1 Th1 C35 124.04(5) . . ?
C1 Th1 C36 95.79(5) . . ?
C1 Th1 C42 145.64(5) . . ?
C1 Th1 C43 133.76(5) . . ?
C1 Th1 C44 105.81(5) . . ?
C1 Th1 C45 98.91(5) . . ?
C1 Th1 C46 120.20(5) . . ?
Cl1 Th1 S1 146.956(14) . . ?
Cl1 Th1 C33 74.86(4) . . ?
Cl1 Th1 C34 93.20(4) . . ?
Cl1 Th1 C35 120.68(4) . . ?
Cl1 Th1 C36 116.86(4) . . ?
Cl1 Th1 C42 104.03(4) . . ?
Cl1 Th1 C43 76.76(4) . . ?
Cl1 Th1 C44 74.25(4) . . ?
Cl1 Th1 C45 100.93(4) . . ?
Cl1 Th1 C46 120.36(4) . . ?
S1 Th1 C33 122.47(4) . . ?
S1 Th1 C36 76.06(4) . . ?
S1 Th1 C42 98.52(4) . . ?
C33 Th1 C42 104.22(5) . . ?
C34 Th1 S1 114.87(4) . . ?
C34 Th1 C33 28.49(5) . . ?
C34 Th1 C36 47.16(5) . . ?
C34 Th1 C42 78.77(5) . . ?
C34 Th1 C43 87.03(5) . . ?
C34 Th1 C46 100.59(5) . . ?
C35 Th1 S1 85.78(4) . . ?
C35 Th1 C33 47.23(5) . . ?
C35 Th1 C34 29.09(5) . . ?
C35 Th1 C36 28.71(5) . . ?
C35 Th1 C42 82.33(5) . . ?
C35 Th1 C43 102.06(6) . . ?
C35 Th1 C44 128.63(5) . . ?
C35 Th1 C45 121.55(5) . . ?
C35 Th1 C46 92.77(5) . . ?
C36 Th1 C33 46.56(5) . . ?
C36 Th1 C42 110.36(5) . . ?
C43 Th1 S1 119.59(4) . . ?
C43 Th1 C33 103.51(5) . . ?
C43 Th1 C36 130.44(5) . . ?
C43 Th1 C42 28.14(5) . . ?
C44 Th1 S1 105.88(4) . . ?
C44 Th1 C33 128.14(5) . . ?
C44 Th1 C34 115.70(5) . . ?
C44 Th1 C36 157.16(5) . . ?
C44 Th1 C42 46.86(5) . . ?
C44 Th1 C43 28.77(5) . . ?
C44 Th1 C45 28.94(5) . . ?
C44 Th1 C46 47.44(5) . . ?
C45 Th1 S1 77.43(4) . . ?
C45 Th1 C33 149.67(5) . . ?
C45 Th1 C34 125.54(5) . . ?
C45 Th1 C36 140.94(5) . . ?
C45 Th1 C42 46.81(5) . . ?
C45 Th1 C43 47.28(5) . . ?
C45 Th1 C46 28.79(5) . . ?
C46 Th1 S1 73.18(4) . . ?
C46 Th1 C33 128.66(5) . . ?
C46 Th1 C36 114.64(5) . . ?
C46 Th1 C42 28.23(5) . . ?
C46 Th1 C43 46.94(5) . . ?
P1 S1 Th1 84.994(18) . . ?
C1 P1 Th1 49.60(6) . . ?
C1 P1 S1 106.53(6) . . ?
C1 P1 C2 118.14(8) . . ?
C1 P1 C8 116.17(8) . . ?
S1 P1 Th1 58.265(16) . . ?
C2 P1 Th1 140.40(6) . . ?
C2 P1 S1 107.13(6) . . ?
C8 P1 Th1 117.76(5) . . ?
C8 P1 S1 106.64(6) . . ?
C8 P1 C2 101.47(8) . . ?
C1 P2 C14 115.94(8) . . ?
C1 P2 C20 113.95(8) . . ?
C1 P2 C26 115.96(8) . . ?
C20 P2 C14 102.89(8) . . ?
C26 P2 C14 101.47(8) . . ?
C26 P2 C20 104.91(8) . . ?
C3 C2 P1 122.25(14) . . ?
C3 C2 C7 118.94(16) . . ?
C7 C2 P1 118.80(14) . . ?
C4 C3 C2 119.89(18) . . ?
C5 C4 C3 120.7(2) . . ?
C4 C5 C6 119.96(19) . . ?
C5 C6 C7 119.9(2) . . ?
C6 C7 C2 120.57(19) . . ?
C9 C8 P1 120.94(13) . . ?
C9 C8 C13 119.16(16) . . ?
C13 C8 P1 119.87(14) . . ?
C8 C9 C10 120.81(17) . . ?
C11 C10 C9 119.96(18) . . ?
C10 C11 C12 119.82(18) . . ?
C11 C12 C13 120.51(18) . . ?
C12 C13 C8 119.72(18) . . ?
C15 C14 P2 118.70(13) . . ?
C15 C14 C19 118.21(16) . . ?
C19 C14 P2 123.07(14) . . ?
C16 C15 C14 121.20(18) . . ?
C17 C16 C15 119.98(18) . . ?
C18 C17 C16 119.63(18) . . ?
C17 C18 C19 120.54(19) . . ?
C18 C19 C14 120.43(18) . . ?
C21 C20 P2 117.29(13) . . ?
C25 C20 P2 123.81(14) . . ?
C25 C20 C21 118.71(17) . . ?
C22 C21 C20 120.88(18) . . ?
C23 C22 C21 120.03(19) . . ?
C24 C23 C22 119.84(19) . . ?
C23 C24 C25 120.33(19) . . ?
C20 C25 C24 120.18(19) . . ?
C27 C26 P2 120.46(13) . . ?
C27 C26 C31 118.72(16) . . ?
C31 C26 P2 120.82(14) . . ?
C26 C27 C28 120.73(17) . . ?
C29 C28 C27 119.92(18) . . ?
C28 C29 C30 120.01(18) . . ?
C29 C30 C31 120.18(18) . . ?
C30 C31 C26 120.44(18) . . ?
C33 C32 Th1 74.35(10) . . ?
C33 C32 C37 125.66(17) . . ?
C36 C32 Th1 74.12(10) . . ?
C36 C32 C33 108.03(16) . . ?
C36 C32 C37 124.97(17) . . ?
C37 C32 Th1 127.83(12) . . ?
C32 C33 Th1 77.59(10) . . ?
C32 C33 C38 126.32(18) . . ?
C34 C33 Th1 73.39(10) . . ?
C34 C33 C32 108.14(16) . . ?
C34 C33 C38 124.71(18) . . ?
C38 C33 Th1 123.31(13) . . ?
C33 C34 Th1 78.13(10) . . ?
C33 C34 C35 107.95(16) . . ?
C33 C34 C39 123.35(18) . . ?
C35 C34 Th1 74.71(10) . . ?
C35 C34 C39 127.06(19) . . ?
C39 C34 Th1 124.99(13) . . ?
C34 C35 Th1 76.20(10) . . ?
C34 C35 C40 128.00(18) . . ?
C36 C35 Th1 78.50(10) . . ?
C36 C35 C34 107.75(16) . . ?
C36 C35 C40 123.57(17) . . ?
C40 C35 Th1 119.18(12) . . ?
C32 C36 Th1 77.86(10) . . ?
C32 C36 C35 108.12(16) . . ?
C32 C36 C41 125.69(17) . . ?
C35 C36 Th1 72.79(10) . . ?
C35 C36 C41 124.97(17) . . ?
C41 C36 Th1 125.37(11) . . ?
C43 C42 Th1 73.92(10) . . ?
C43 C42 C46 108.10(17) . . ?
C43 C42 C47 125.71(18) . . ?
C46 C42 Th1 73.58(10) . . ?
C46 C42 C47 123.80(18) . . ?
C47 C42 Th1 132.28(13) . . ?
C42 C43 Th1 77.94(10) . . ?
C42 C43 C44 108.06(17) . . ?
C42 C43 C48 126.51(19) . . ?
C44 C43 Th1 73.66(10) . . ?
C44 C43 C48 124.66(18) . . ?
C48 C43 Th1 122.41(13) . . ?
C43 C44 Th1 77.58(10) . . ?
C43 C44 C49 125.42(18) . . ?
C45 C44 Th1 75.71(10) . . ?
C45 C44 C43 107.89(17) . . ?
C45 C44 C49 125.85(18) . . ?
C49 C44 Th1 121.29(12) . . ?
C44 C45 Th1 75.34(10) . . ?
C44 C45 C46 108.04(17) . . ?
C44 C45 C50 125.57(18) . . ?
C46 C45 Th1 77.08(10) . . ?
C46 C45 C50 125.58(18) . . ?
C50 C45 Th1 121.97(12) . . ?
C42 C46 Th1 78.19(10) . . ?
C42 C46 C45 107.86(17) . . ?
C42 C46 C51 124.74(18) . . ?
C45 C46 Th1 74.13(10) . . ?
C45 C46 C51 126.39(18) . . ?
C51 C46 Th1 122.88(12) . . ?
C53 C52 C58 122.1(3) . . ?
C57 C52 C53 116.2(2) . . ?
C57 C52 C58 121.6(3) . . ?
C54 C53 C52 120.1(2) . . ?
C55 C54 C53 121.5(3) . . ?
C54 C55 C56 119.2(3) . . ?
C55 C56 C57 120.7(3) . . ?
C56 C57 C52 122.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
