# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_am009
_database_code_depnum_ccdc_archive 'CCDC 2161698'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 O2 S2'
_chemical_formula_sum            'C17 H16 O2 S2'
_chemical_formula_weight         316.42
_chemical_absolute_configuration ?
_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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   3.9473(2)
_cell_length_b                   11.3841(5)
_cell_length_c                   32.7877(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1473.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14764
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0310
0 0 1 0.0640
-4 -3 5 0.0740
5 -4 -2 0.0670
0 3 1 0.0480
0 -3 4 0.0660

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7146
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 243 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2951
_reflns_number_total             3334
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 1078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_coef       0.0065(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.2189(3) 0.52345(8) 0.50082(3) 0.0240(2) Uani 1 1 d . . . . .
S2 S 0.5415(3) 0.67589(9) 0.09561(3) 0.0249(2) Uani 1 1 d . . . . .
O1 O -0.1523(8) 0.8623(2) 0.34150(9) 0.0290(7) Uani 1 1 d . . . . .
O2 O -0.0586(9) 0.8971(2) 0.26889(9) 0.0297(7) Uani 1 1 d . . . . .
H2 H -0.130162 0.906361 0.292149 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4045(11) 0.3828(3) 0.49076(13) 0.0266(9) Uani 1 1 d . . . . .
H1A H 0.256383 0.338080 0.473481 0.040 Uiso 1 1 calc R U . . .
H1B H 0.437760 0.341622 0.515998 0.040 Uiso 1 1 calc R U . . .
H1C H 0.618816 0.393243 0.477402 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1584(10) 0.5832(3) 0.45217(12) 0.0206(8) Uani 1 1 d . . . . .
C3 C -0.0006(11) 0.6925(3) 0.45063(12) 0.0220(8) Uani 1 1 d . . . . .
H3 H -0.072294 0.728356 0.474625 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0524(10) 0.7481(3) 0.41355(13) 0.0237(8) Uani 1 1 d . . . . .
H4 H -0.161868 0.820400 0.413031 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0548(11) 0.6984(3) 0.37731(12) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.2094(11) 0.5879(3) 0.37878(12) 0.0238(8) Uani 1 1 d . . . . .
H6 H 0.278838 0.552145 0.354689 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2603(10) 0.5310(3) 0.41558(12) 0.0235(8) Uani 1 1 d . . . . .
H7 H 0.363081 0.457550 0.415960 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0072(11) 0.7644(3) 0.33873(13) 0.0234(8) Uani 1 1 d . . . . .
C9 C 0.1309(11) 0.7261(3) 0.30095(12) 0.0249(9) Uani 1 1 d . . . . .
H9 H 0.237071 0.653348 0.299031 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0969(10) 0.7954(3) 0.26635(13) 0.0238(8) Uani 1 1 d . . . . .
C11 C 0.2212(11) 0.7640(3) 0.22577(11) 0.0217(8) Uani 1 1 d . . . . .
C12 C 0.1593(11) 0.8397(3) 0.19290(13) 0.0249(8) Uani 1 1 d . . . . .
H12 H 0.048763 0.910678 0.197458 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2596(10) 0.8107(3) 0.15398(11) 0.0227(8) Uani 1 1 d . . . . .
H13 H 0.215484 0.862098 0.132574 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4267(10) 0.7050(3) 0.14629(12) 0.0226(8) Uani 1 1 d . . . . .
C15 C 0.4963(11) 0.6300(3) 0.17909(12) 0.0240(8) Uani 1 1 d . . . . .
H15 H 0.611883 0.560008 0.174611 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3943(10) 0.6595(3) 0.21800(12) 0.0228(8) Uani 1 1 d . . . . .
H16 H 0.441778 0.608752 0.239478 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7252(11) 0.5317(3) 0.09858(13) 0.0268(8) Uani 1 1 d . . . . .
H17A H 0.787449 0.505876 0.071730 0.040 Uiso 1 1 calc R U . . .
H17B H 0.563263 0.478061 0.109997 0.040 Uiso 1 1 calc R U . . .
H17C H 0.923024 0.534127 0.115587 0.040 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
S1 C1 1.792(4) . ?
S1 C2 1.750(4) . ?
S2 C14 1.754(4) . ?
S2 C17 1.797(4) . ?
O1 C8 1.284(5) . ?
O2 H2 0.8200 . ?
O2 C10 1.313(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.395(5) . ?
C2 C7 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 C6 1.399(5) . ?
C5 C8 1.483(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(6) . ?
C10 C11 1.462(6) . ?
C11 C12 1.401(5) . ?
C11 C16 1.396(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(5) . ?
C14 C15 1.400(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 103.61(19) . . ?
C14 S2 C17 103.04(19) . . ?
C10 O2 H2 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 116.2(3) . . ?
C3 C2 C7 118.5(4) . . ?
C7 C2 S1 125.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 C8 119.2(3) . . ?
C6 C5 C8 122.7(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
O1 C8 C5 116.2(4) . . ?
O1 C8 C9 120.3(4) . . ?
C9 C8 C5 123.5(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
O2 C10 C9 119.6(4) . . ?
O2 C10 C11 115.5(3) . . ?
C9 C10 C11 124.9(4) . . ?
C12 C11 C10 119.4(4) . . ?
C16 C11 C10 122.6(3) . . ?
C16 C11 C12 118.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 S2 117.2(3) . . ?
C13 C14 C15 118.7(4) . . ?
C15 C14 S2 124.2(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 178.5(3) . . . . ?
S1 C2 C7 C6 -177.9(3) . . . . ?
S2 C14 C15 C16 -179.5(3) . . . . ?
O1 C8 C9 C10 2.9(6) . . . . ?
O2 C10 C11 C12 -2.0(5) . . . . ?
O2 C10 C11 C16 179.4(4) . . . . ?
C1 S1 C2 C3 177.0(3) . . . . ?
C1 S1 C2 C7 -3.9(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C2 C7 C6 1.1(6) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C3 C4 C5 C8 -177.1(4) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C4 C5 C8 O1 -4.1(6) . . . . ?
C4 C5 C8 C9 174.7(4) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
C5 C8 C9 C10 -175.9(4) . . . . ?
C6 C5 C8 O1 176.9(4) . . . . ?
C6 C5 C8 C9 -4.3(6) . . . . ?
C7 C2 C3 C4 -0.6(6) . . . . ?
C8 C5 C6 C7 177.6(4) . . . . ?
C8 C9 C10 O2 -1.3(6) . . . . ?
C8 C9 C10 C11 179.1(4) . . . . ?
C9 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C11 C16 -1.0(6) . . . . ?
C10 C11 C12 C13 -177.2(4) . . . . ?
C10 C11 C16 C15 177.3(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
C12 C13 C14 S2 179.6(3) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C11 -0.2(6) . . . . ?
C16 C11 C12 C13 1.4(6) . . . . ?
C17 S2 C14 C13 -177.1(3) . . . . ?
C17 S2 C14 C15 3.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
####################################################################### 
# 
# 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_am010
_database_code_depnum_ccdc_archive 'CCDC 2161700'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H27 O2 Rh S2'
_chemical_formula_sum            'C25 H27 O2 Rh S2'
_chemical_formula_weight         526.49
_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'
Rh Rh -1.1178 0.9187 '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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   9.4517(3)
_cell_length_b                   23.2662(4)
_cell_length_c                   10.4808(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2304.78(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15216
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.597
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 128 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2384
_reflns_number_total             2723
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.149
_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)+(0.0129P)²+5.0662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C11-C10 \\sim C13-C12
 with sigma of 0.01
 C16-C17 \\sim C14-C15
 with sigma of 0.01
 C17-C10 \\sim C14-C13
 with sigma of 0.01
 C12-C11 \\sim C15-C16
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) = Uanis(C17)
Uanis(C10) = Uanis(C13)
4. Others
 Fixed Sof: C10(0.5) H10(0.5) C17(0.5) H17(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C17(H17), C13(H13), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C16(H16A,H16B), C12(H12A,H12B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C6(H6), C9(H9), C7(H7)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Rh1 Rh 0.44750(3) 0.250000 0.52713(3) 0.01639(8) Uani 1 2 d S T P . .
S1 S 0.99552(9) 0.52507(3) 0.26544(8) 0.03313(18) Uani 1 1 d . . . . .
O1 O 0.58330(17) 0.31253(8) 0.46791(18) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.7047(3) 0.30390(11) 0.4168(2) 0.0169(5) Uani 1 1 d . . . . .
C5 C 0.7832(3) 0.35724(11) 0.3857(2) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.7520(3) 0.40793(11) 0.4509(2) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.685507 0.407021 0.518757 0.023(8) Uiso 1 1 calc R . . . .
C3 C 0.8155(3) 0.45940(12) 0.4191(3) 0.0240(6) Uani 1 1 d . . . . .
H3 H 0.793119 0.493268 0.465596 0.033(9) Uiso 1 1 calc R . . . .
C10 C 0.2728(15) 0.3092(5) 0.5304(12) 0.0212(11) Uani 0.5 1 d D U P A -1
H10 H 0.284313 0.346201 0.482896 0.025 Uiso 0.5 1 calc R U P A -1
C6 C 0.8840(3) 0.35956(11) 0.2880(2) 0.0202(5) Uani 1 1 d . . . . .
H6 H 0.909886 0.325393 0.244243 0.021(7) Uiso 1 1 calc R . . . .
C17 C 0.3389(14) 0.3047(9) 0.6487(9) 0.0173(15) Uani 0.5 1 d D U P A -1
H17 H 0.393796 0.339665 0.673623 0.021 Uiso 0.5 1 calc R U P A -1
C9 C 0.7640(4) 0.250000 0.3906(3) 0.0183(7) Uani 1 2 d S T P . .
H9 H 0.854292 0.250000 0.350791 0.007(8) Uiso 1 2 calc R . P . .
C2 C 0.9125(3) 0.46175(11) 0.3188(3) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.9459(3) 0.41110(11) 0.2549(3) 0.0239(5) Uani 1 1 d . . . . .
H7 H 1.012588 0.412057 0.187089 0.034(9) Uiso 1 1 calc R . . . .
C1 C 0.9067(3) 0.58023(12) 0.3546(3) 0.0358(7) Uani 1 1 d . . . . .
H1A H 0.940227 0.618019 0.326556 0.048(10) Uiso 1 1 calc R . . . .
H1B H 0.926815 0.575354 0.445712 0.051(11) Uiso 1 1 calc R . . . .
H1C H 0.804430 0.577404 0.340294 0.043(10) Uiso 1 1 calc R . . . .
C11 C 0.1321(9) 0.2790(4) 0.5199(7) 0.0201(16) Uani 0.5 1 d D . P A -1
H11A H 0.070913 0.299962 0.458882 0.024 Uiso 0.5 1 calc R U P A -1
H11B H 0.084660 0.279098 0.604062 0.024 Uiso 0.5 1 calc R U P A -1
C16 C 0.2647(10) 0.2756(4) 0.7594(8) 0.0235(19) Uani 0.5 1 d D . P A -1
H16A H 0.161042 0.278460 0.747624 0.028 Uiso 0.5 1 calc R U P A -1
H16B H 0.289616 0.295544 0.839798 0.028 Uiso 0.5 1 calc R U P A -1
C12 C 0.1516(10) 0.2170(5) 0.4744(7) 0.0234(18) Uani 0.5 1 d D . P A -1
H12A H 0.069700 0.193787 0.502874 0.028 Uiso 0.5 1 calc R U P A -1
H12B H 0.153297 0.216392 0.379984 0.028 Uiso 0.5 1 calc R U P A -1
C15 C 0.3077(9) 0.2123(5) 0.7685(8) 0.025(2) Uani 0.5 1 d D . P A -1
H15A H 0.387482 0.208962 0.829253 0.029 Uiso 0.5 1 calc R U P A -1
H15B H 0.227248 0.190312 0.804323 0.029 Uiso 0.5 1 calc R U P A -1
C13 C 0.2862(16) 0.1899(6) 0.5243(12) 0.0212(11) Uani 0.5 1 d D U P A -1
H13 H 0.313696 0.156772 0.468865 0.025 Uiso 0.5 1 calc R U P A -1
C14 C 0.3511(15) 0.1847(9) 0.6429(9) 0.0173(15) Uani 0.5 1 d D U P A -1
H14 H 0.409708 0.149209 0.652795 0.021 Uiso 0.5 1 calc R U P A -1


_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
Rh1 O1 2.0369(17) 8_565 ?
Rh1 O1 2.0369(17) . ?
Rh1 C10 2.151(16) . ?
Rh1 C17 2.07(2) . ?
Rh1 C13 2.068(17) . ?
Rh1 C14 2.15(2) . ?
S1 C2 1.760(3) . ?
S1 C1 1.796(3) . ?
O1 C8 1.283(3) . ?
C8 C5 1.482(4) . ?
C8 C9 1.401(3) . ?
C5 C4 1.394(4) . ?
C5 C6 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(4) . ?
C10 H10 1.0000 . ?
C10 C17 1.393(7) . ?
C10 C11 1.508(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C17 H17 1.0000 . ?
C17 C16 1.514(7) . ?
C9 H9 0.9500 . ?
C2 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.532(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.521(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.391(7) . ?
C14 H14 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 O1 91.16(10) 8_565 . ?
O1 Rh1 C10 161.1(3) 8_565 . ?
O1 Rh1 C10 91.8(3) . . ?
O1 Rh1 C17 93.5(3) . . ?
O1 Rh1 C17 159.7(3) 8_565 . ?
O1 Rh1 C13 88.7(3) 8_565 . ?
O1 Rh1 C13 160.5(3) . . ?
O1 Rh1 C14 160.9(3) . . ?
O1 Rh1 C14 86.2(2) 8_565 . ?
C17 Rh1 C10 38.4(3) . . ?
C17 Rh1 C14 82.9(2) . . ?
C13 Rh1 C10 82.39(17) . . ?
C13 Rh1 C17 93.4(5) . . ?
C13 Rh1 C14 38.5(3) . . ?
C14 Rh1 C10 96.8(4) . . ?
C2 S1 C1 102.96(14) . . ?
C8 O1 Rh1 125.42(17) . . ?
O1 C8 C5 114.1(2) . . ?
O1 C8 C9 125.4(3) . . ?
C9 C8 C5 120.5(2) . . ?
C4 C5 C8 119.7(2) . . ?
C4 C5 C6 118.0(2) . . ?
C6 C5 C8 122.2(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
Rh1 C10 H10 117.4 . . ?
C17 C10 Rh1 67.7(11) . . ?
C17 C10 H10 117.4 . . ?
C17 C10 C11 115.2(11) . . ?
C11 C10 Rh1 112.2(8) . . ?
C11 C10 H10 117.4 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
Rh1 C17 H17 113.8 . . ?
C10 C17 Rh1 73.8(10) . . ?
C10 C17 H17 113.8 . . ?
C10 C17 C16 120.5(9) . . ?
C16 C17 Rh1 115.2(12) . . ?
C16 C17 H17 113.8 . . ?
C8 C9 C8 127.1(3) . 8_565 ?
C8 C9 H9 116.4 . . ?
C8 C9 H9 116.4 8_565 . ?
C3 C2 S1 124.4(2) . . ?
C7 C2 S1 117.1(2) . . ?
C7 C2 C3 118.6(2) . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.8(9) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 C15 110.8(13) . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.7(10) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C14 C15 C16 115.0(11) . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
Rh1 C13 H13 109.8 . . ?
C12 C13 Rh1 110.1(8) . . ?
C12 C13 H13 109.8 . . ?
C14 C13 Rh1 73.8(11) . . ?
C14 C13 C12 135.7(12) . . ?
C14 C13 H13 109.8 . . ?
Rh1 C14 H14 114.1 . . ?
C15 C14 Rh1 107.8(12) . . ?
C15 C14 H14 114.1 . . ?
C13 C14 Rh1 67.7(11) . . ?
C13 C14 C15 128.1(9) . . ?
C13 C14 H14 114.1 . . ?

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
Rh1 O1 C8 C5 -178.53(15) . . . . ?
Rh1 O1 C8 C9 1.2(4) . . . . ?
Rh1 C10 C17 C16 -110.1(18) . . . . ?
Rh1 C10 C11 C12 -15.1(11) . . . . ?
Rh1 C17 C16 C15 9.4(10) . . . . ?
Rh1 C13 C14 C15 96(2) . . . . ?
S1 C2 C7 C6 -178.6(2) . . . . ?
O1 C8 C5 C4 23.3(3) . . . . ?
O1 C8 C5 C6 -153.5(2) . . . . ?
O1 C8 C9 C8 -1.2(6) . . . 8_565 ?
C8 C5 C4 C3 -175.5(2) . . . . ?
C8 C5 C6 C7 174.4(2) . . . . ?
C5 C8 C9 C8 178.5(2) . . . 8_565 ?
C5 C4 C3 C2 0.6(4) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C4 C5 C6 C7 -2.4(4) . . . . ?
C4 C3 C2 S1 177.6(2) . . . . ?
C4 C3 C2 C7 -1.7(4) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C10 C17 C16 C15 95(2) . . . . ?
C10 C11 C12 C13 34.5(14) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C17 C10 C11 C12 -90.0(17) . . . . ?
C17 C16 C15 C14 -27.7(13) . . . . ?
C9 C8 C5 C4 -156.5(3) . . . . ?
C9 C8 C5 C6 26.7(4) . . . . ?
C1 S1 C2 C3 -7.3(3) . . . . ?
C1 S1 C2 C7 172.0(2) . . . . ?
C11 C10 C17 Rh1 105.0(12) . . . . ?
C11 C10 C17 C16 -5(3) . . . . ?
C11 C12 C13 Rh1 -37.7(10) . . . . ?
C11 C12 C13 C14 49(3) . . . . ?
C16 C15 C14 Rh1 31.8(10) . . . . ?
C16 C15 C14 C13 -43(3) . . . . ?
C12 C13 C14 Rh1 -102(2) . . . . ?
C12 C13 C14 C15 -7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_am018
_database_code_depnum_ccdc_archive 'CCDC 2161701'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H58 O3 P2 Ru S2, C H2 Cl2'
_chemical_formula_sum            'C37 H60 Cl2 O3 P2 Ru S2'
_chemical_formula_weight         850.88
_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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_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                   9.9782(4)
_cell_length_b                   12.4346(5)
_cell_length_c                   17.8296(7)
_cell_angle_alpha                73.003(3)
_cell_angle_beta                 80.029(3)
_cell_angle_gamma                78.029(3)
_cell_volume                     2054.55(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20430
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9212
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -10 21 0.0431
-29 13 -30 0.0340
5 -24 -30 0.0911
-7 19 30 0.0814
4 1 -30 0.1128
1 0 30 0.0695

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.244
_diffrn_reflns_theta_min         1.737
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 360 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8943
_reflns_number_total             11072
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C28(H28), C31(H31), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ru1 Ru 0.65734(2) 0.39786(2) 0.21867(2) 0.02051(8) Uani 1 1 d . . . . .
H H 0.630(3) 0.463(3) 0.1368(18) 0.035(9) Uiso 1 1 d . . . . .
S1 S -0.10058(7) 0.81696(6) 0.37618(4) 0.02942(15) Uani 1 1 d . . . . .
S2 S 0.80828(7) 0.01534(6) 0.70997(4) 0.02767(14) Uani 1 1 d . . . . .
P1 P 0.76867(7) 0.55474(5) 0.20652(4) 0.02220(13) Uani 1 1 d . . . . .
P2 P 0.52794(7) 0.26971(5) 0.19888(4) 0.02173(13) Uani 1 1 d . . . . .
O1 O 0.47007(18) 0.48439(15) 0.26709(10) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.68446(18) 0.31017(15) 0.34202(10) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.9134(2) 0.28352(17) 0.14277(12) 0.0314(4) Uani 1 1 d . . . . .
C1 C -0.1658(3) 0.7842(3) 0.47912(19) 0.0405(7) Uani 1 1 d . . . . .
H1A H -0.247692 0.840223 0.487828 0.061 Uiso 1 1 calc R U . . .
H1B H -0.094782 0.786636 0.509981 0.061 Uiso 1 1 calc R U . . .
H1C H -0.190667 0.707718 0.495782 0.061 Uiso 1 1 calc R U . . .
C2 C 0.0482(3) 0.7130(2) 0.37145(15) 0.0244(5) Uani 1 1 d . . . . .
C3 C 0.1196(3) 0.7161(2) 0.29599(15) 0.0254(5) Uani 1 1 d . . . . .
H3 H 0.086027 0.771397 0.251047 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2388(3) 0.6389(2) 0.28682(15) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.285473 0.641025 0.235345 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2919(3) 0.5575(2) 0.35222(14) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.2185(3) 0.5550(2) 0.42605(16) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.251533 0.499408 0.471041 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0983(3) 0.6311(2) 0.43616(16) 0.0285(5) Uani 1 1 d . . . . .
H7 H 0.050106 0.627012 0.487516 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4246(3) 0.4790(2) 0.33939(15) 0.0224(5) Uani 1 1 d . . . . .
C9 C 0.4875(3) 0.4073(2) 0.40530(14) 0.0242(5) Uani 1 1 d . . . . .
H9 H 0.444124 0.414597 0.455788 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6085(3) 0.3257(2) 0.40369(15) 0.0238(5) Uani 1 1 d . . . . .
C11 C 0.6548(3) 0.2496(2) 0.48022(14) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.7741(3) 0.1698(2) 0.47774(15) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.823277 0.165523 0.427790 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8243(3) 0.0961(2) 0.54545(15) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.906379 0.042355 0.541412 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7543(3) 0.1009(2) 0.61947(15) 0.0245(5) Uani 1 1 d . . . . .
C15 C 0.6337(3) 0.1804(2) 0.62279(16) 0.0297(5) Uani 1 1 d . . . . .
H15 H 0.584173 0.184207 0.672740 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5849(3) 0.2534(2) 0.55511(15) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.502886 0.307120 0.559149 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9519(3) -0.0847(2) 0.68182(17) 0.0316(6) Uani 1 1 d . . . . .
H17A H 1.024558 -0.043503 0.649195 0.047 Uiso 1 1 calc R U . . .
H17B H 0.921503 -0.127716 0.651592 0.047 Uiso 1 1 calc R U . . .
H17C H 0.987999 -0.137552 0.729312 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8133(3) 0.3271(2) 0.17348(15) 0.0240(5) Uani 1 1 d . . . . .
C19 C 0.8752(3) 0.5458(2) 0.28472(15) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.925422 0.612359 0.266335 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7884(3) 0.5524(3) 0.36340(15) 0.0325(6) Uani 1 1 d . . . . .
H20A H 0.739893 0.486891 0.383666 0.049 Uiso 1 1 calc R U . . .
H20B H 0.721039 0.623137 0.355368 0.049 Uiso 1 1 calc R U . . .
H20C H 0.848837 0.551508 0.401548 0.049 Uiso 1 1 calc R U . . .
C21 C 0.9833(3) 0.4374(3) 0.29608(17) 0.0353(6) Uani 1 1 d . . . . .
H21A H 1.040812 0.435560 0.335920 0.053 Uiso 1 1 calc R U . . .
H21B H 1.041489 0.436572 0.245895 0.053 Uiso 1 1 calc R U . . .
H21C H 0.937039 0.370486 0.313696 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6418(3) 0.6877(2) 0.20633(16) 0.0273(5) Uani 1 1 d . . . . .
H22 H 0.579316 0.668854 0.256921 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5473(3) 0.7208(2) 0.14100(18) 0.0342(6) Uani 1 1 d . . . . .
H23A H 0.596517 0.758767 0.090849 0.051 Uiso 1 1 calc R U . . .
H23B H 0.464502 0.772796 0.154639 0.051 Uiso 1 1 calc R U . . .
H23C H 0.520600 0.652075 0.135781 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6984(3) 0.7928(2) 0.20805(19) 0.0360(6) Uani 1 1 d . . . . .
H24A H 0.764547 0.770046 0.246856 0.054 Uiso 1 1 calc R U . . .
H24B H 0.622099 0.849445 0.222753 0.054 Uiso 1 1 calc R U . . .
H24C H 0.744650 0.826013 0.155648 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8983(3) 0.5790(2) 0.11666(14) 0.0256(5) Uani 1 1 d . . . . .
H25 H 0.962934 0.504829 0.121413 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8383(3) 0.6023(3) 0.03947(16) 0.0431(8) Uani 1 1 d . . . . .
H26A H 0.779396 0.545922 0.044518 0.065 Uiso 1 1 calc R U . . .
H26B H 0.913430 0.597028 -0.003346 0.065 Uiso 1 1 calc R U . . .
H26C H 0.783253 0.679001 0.027558 0.065 Uiso 1 1 calc R U . . .
C27 C 0.9899(3) 0.6675(3) 0.10818(17) 0.0342(6) Uani 1 1 d . . . . .
H27A H 0.932534 0.743003 0.102784 0.051 Uiso 1 1 calc R U . . .
H27B H 1.057694 0.668842 0.061201 0.051 Uiso 1 1 calc R U . . .
H27C H 1.037943 0.647505 0.155122 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4980(3) 0.1406(2) 0.27968(15) 0.0265(5) Uani 1 1 d . . . . .
H28 H 0.453686 0.092551 0.258218 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6368(3) 0.0703(2) 0.30546(17) 0.0322(6) Uani 1 1 d . . . . .
H29A H 0.696262 0.051716 0.259599 0.048 Uiso 1 1 calc R U . . .
H29B H 0.620320 -0.000275 0.345517 0.048 Uiso 1 1 calc R U . . .
H29C H 0.681908 0.114905 0.327660 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4010(3) 0.1678(2) 0.35096(15) 0.0298(5) Uani 1 1 d . . . . .
H30A H 0.441874 0.214834 0.373348 0.045 Uiso 1 1 calc R U . . .
H30B H 0.387337 0.096524 0.391063 0.045 Uiso 1 1 calc R U . . .
H30C H 0.311859 0.209259 0.333996 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3498(3) 0.3419(2) 0.18002(16) 0.0252(5) Uani 1 1 d . . . . .
H31 H 0.303936 0.359435 0.230573 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2606(3) 0.2691(2) 0.16141(18) 0.0319(6) Uani 1 1 d . . . . .
H32A H 0.292554 0.258793 0.108428 0.048 Uiso 1 1 calc R U . . .
H32B H 0.164202 0.307374 0.163541 0.048 Uiso 1 1 calc R U . . .
H32C H 0.267705 0.194533 0.200333 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3433(3) 0.4578(2) 0.11718(17) 0.0325(6) Uani 1 1 d . . . . .
H33A H 0.395581 0.506115 0.131284 0.049 Uiso 1 1 calc R U . . .
H33B H 0.246969 0.495226 0.114804 0.049 Uiso 1 1 calc R U . . .
H33C H 0.383382 0.445543 0.065514 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6132(3) 0.2052(2) 0.11659(15) 0.0273(5) Uani 1 1 d . . . . .
H34 H 0.708638 0.170749 0.130178 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6330(3) 0.2936(3) 0.03698(16) 0.0354(6) Uani 1 1 d . . . . .
H35A H 0.543896 0.323151 0.016263 0.053 Uiso 1 1 calc R U . . .
H35B H 0.697338 0.257691 -0.000315 0.053 Uiso 1 1 calc R U . . .
H35C H 0.670364 0.356421 0.044020 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5534(3) 0.1072(3) 0.10581(18) 0.0372(7) Uani 1 1 d . . . . .
H36A H 0.535836 0.052874 0.157290 0.056 Uiso 1 1 calc R U . . .
H36B H 0.619535 0.068318 0.070774 0.056 Uiso 1 1 calc R U . . .
H36C H 0.466809 0.137770 0.082484 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94992(10) -0.01528(8) 0.13431(7) 0.0574(2) Uani 1 1 d . . . . .
Cl2 Cl 1.22819(14) 0.00882(17) 0.05870(10) 0.1044(5) Uani 1 1 d . . . . .
C37 C 1.0661(6) 0.0739(4) 0.0822(3) 0.0905(19) Uani 1 1 d . . . . .
H37A H 1.029176 0.121174 0.032724 0.109 Uiso 1 1 calc R U . . .
H37B H 1.071416 0.126093 0.113834 0.109 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
Ru1 H 1.49(3) . ?
Ru1 P1 2.3780(7) . ?
Ru1 P2 2.3814(6) . ?
Ru1 O1 2.1319(18) . ?
Ru1 O2 2.1864(17) . ?
Ru1 C18 1.805(3) . ?
S1 C1 1.794(3) . ?
S1 C2 1.762(3) . ?
S2 C14 1.757(3) . ?
S2 C17 1.797(3) . ?
P1 C19 1.860(3) . ?
P1 C22 1.862(3) . ?
P1 C25 1.869(3) . ?
P2 C28 1.855(3) . ?
P2 C31 1.857(3) . ?
P2 C34 1.869(3) . ?
O1 C8 1.277(3) . ?
O2 C10 1.263(3) . ?
O3 C18 1.162(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.403(4) . ?
C2 C7 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(3) . ?
C5 C6 1.386(4) . ?
C5 C8 1.499(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(4) . ?
C10 C11 1.501(3) . ?
C11 C12 1.386(4) . ?
C11 C16 1.404(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 C15 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.530(4) . ?
C19 C21 1.528(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.534(4) . ?
C22 C24 1.537(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(4) . ?
C25 C27 1.530(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.542(4) . ?
C28 C30 1.535(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.528(3) . ?
C31 C33 1.542(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.530(4) . ?
C34 C36 1.535(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 C37 1.730(4) . ?
Cl2 C37 1.693(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 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 Ru1 H 81.7(12) . . ?
P1 Ru1 P2 165.23(2) . . ?
P2 Ru1 H 83.6(12) . . ?
O1 Ru1 H 91.6(13) . . ?
O1 Ru1 P1 90.14(5) . . ?
O1 Ru1 P2 88.52(5) . . ?
O1 Ru1 O2 84.49(7) . . ?
O2 Ru1 H 176.1(13) . . ?
O2 Ru1 P1 97.84(5) . . ?
O2 Ru1 P2 96.68(5) . . ?
C18 Ru1 H 85.9(13) . . ?
C18 Ru1 P1 90.05(8) . . ?
C18 Ru1 P2 90.67(8) . . ?
C18 Ru1 O1 177.50(9) . . ?
C18 Ru1 O2 97.96(9) . . ?
C2 S1 C1 103.67(14) . . ?
C14 S2 C17 103.80(13) . . ?
C19 P1 Ru1 118.29(9) . . ?
C19 P1 C22 102.89(12) . . ?
C19 P1 C25 100.98(12) . . ?
C22 P1 Ru1 111.59(8) . . ?
C22 P1 C25 110.05(12) . . ?
C25 P1 Ru1 112.17(9) . . ?
C28 P2 Ru1 119.21(8) . . ?
C28 P2 C31 102.54(12) . . ?
C28 P2 C34 101.24(12) . . ?
C31 P2 Ru1 110.91(8) . . ?
C31 P2 C34 110.03(12) . . ?
C34 P2 Ru1 112.09(9) . . ?
C8 O1 Ru1 129.08(16) . . ?
C10 O2 Ru1 128.54(16) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 116.25(19) . . ?
C7 C2 S1 124.8(2) . . ?
C7 C2 C3 119.0(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C8 119.0(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C8 123.4(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 120.1(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O1 C8 C5 114.9(2) . . ?
O1 C8 C9 125.9(2) . . ?
C9 C8 C5 119.2(2) . . ?
C8 C9 H9 116.8 . . ?
C8 C9 C10 126.3(2) . . ?
C10 C9 H9 116.8 . . ?
O2 C10 C9 125.3(2) . . ?
O2 C10 C11 115.5(2) . . ?
C9 C10 C11 119.2(2) . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 C16 117.1(2) . . ?
C16 C11 C10 124.3(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 S2 124.8(2) . . ?
C13 C14 C15 118.2(2) . . ?
C15 C14 S2 117.0(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 Ru1 178.4(2) . . ?
P1 C19 H19 107.6 . . ?
C20 C19 P1 112.76(19) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 P1 110.57(19) . . ?
C21 C19 H19 107.6 . . ?
C21 C19 C20 110.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22 105.1 . . ?
C23 C22 P1 113.50(19) . . ?
C23 C22 H22 105.1 . . ?
C23 C22 C24 109.8(2) . . ?
C24 C22 P1 117.1(2) . . ?
C24 C22 H22 105.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25 105.3 . . ?
C26 C25 P1 114.00(19) . . ?
C26 C25 H25 105.3 . . ?
C26 C25 C27 109.0(2) . . ?
C27 C25 P1 116.87(19) . . ?
C27 C25 H25 105.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28 107.6 . . ?
C29 C28 P2 110.07(19) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 P2 113.13(19) . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 110.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C31 H31 105.8 . . ?
C32 C31 P2 115.15(19) . . ?
C32 C31 H31 105.8 . . ?
C32 C31 C33 109.7(2) . . ?
C33 C31 P2 113.78(18) . . ?
C33 C31 H31 105.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 C34 H34 105.0 . . ?
C35 C34 P2 113.35(19) . . ?
C35 C34 H34 105.0 . . ?
C35 C34 C36 109.5(2) . . ?
C36 C34 P2 117.6(2) . . ?
C36 C34 H34 105.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C37 H37A 108.3 . . ?
Cl1 C37 H37B 108.3 . . ?
Cl2 C37 Cl1 116.0(3) . . ?
Cl2 C37 H37A 108.3 . . ?
Cl2 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?

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
Ru1 P1 C19 C20 -70.1(2) . . . . ?
Ru1 P1 C19 C21 54.1(2) . . . . ?
Ru1 P1 C22 C23 -57.0(2) . . . . ?
Ru1 P1 C22 C24 173.42(19) . . . . ?
Ru1 P1 C25 C26 59.0(2) . . . . ?
Ru1 P1 C25 C27 -172.28(18) . . . . ?
Ru1 P2 C28 C29 -55.4(2) . . . . ?
Ru1 P2 C28 C30 68.8(2) . . . . ?
Ru1 P2 C31 C32 176.36(17) . . . . ?
Ru1 P2 C31 C33 48.4(2) . . . . ?
Ru1 P2 C34 C35 -59.9(2) . . . . ?
Ru1 P2 C34 C36 170.55(19) . . . . ?
Ru1 O1 C8 C5 176.35(14) . . . . ?
Ru1 O1 C8 C9 -3.8(4) . . . . ?
Ru1 O2 C10 C9 -1.1(4) . . . . ?
Ru1 O2 C10 C11 179.03(14) . . . . ?
S1 C2 C3 C4 178.95(19) . . . . ?
S1 C2 C7 C6 -178.3(2) . . . . ?
S2 C14 C15 C16 178.2(2) . . . . ?
O1 C8 C9 C10 -2.6(4) . . . . ?
O2 C10 C11 C12 -0.1(3) . . . . ?
O2 C10 C11 C16 180.0(2) . . . . ?
C1 S1 C2 C3 178.2(2) . . . . ?
C1 S1 C2 C7 -2.3(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C3 C4 C5 C8 -177.5(2) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C4 C5 C8 O1 -8.2(3) . . . . ?
C4 C5 C8 C9 172.0(2) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C5 C8 C9 C10 177.3(2) . . . . ?
C6 C5 C8 O1 172.4(2) . . . . ?
C6 C5 C8 C9 -7.4(4) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C8 C5 C6 C7 178.0(2) . . . . ?
C8 C9 C10 O2 5.2(4) . . . . ?
C8 C9 C10 C11 -175.0(2) . . . . ?
C9 C10 C11 C12 -179.9(2) . . . . ?
C9 C10 C11 C16 0.1(4) . . . . ?
C10 C11 C12 C13 -180.0(2) . . . . ?
C10 C11 C16 C15 179.8(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C12 C13 C14 S2 -178.3(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C17 S2 C14 C13 -7.5(3) . . . . ?
C17 S2 C14 C15 173.6(2) . . . . ?
C19 P1 C22 C23 175.12(19) . . . . ?
C19 P1 C22 C24 45.6(2) . . . . ?
C19 P1 C25 C26 -174.1(2) . . . . ?
C19 P1 C25 C27 -45.4(2) . . . . ?
C22 P1 C19 C20 53.4(2) . . . . ?
C22 P1 C19 C21 177.63(19) . . . . ?
C22 P1 C25 C26 -65.9(2) . . . . ?
C22 P1 C25 C27 62.8(2) . . . . ?
C25 P1 C19 C20 167.2(2) . . . . ?
C25 P1 C19 C21 -68.6(2) . . . . ?
C25 P1 C22 C23 68.2(2) . . . . ?
C25 P1 C22 C24 -61.4(2) . . . . ?
C28 P2 C31 C32 -55.3(2) . . . . ?
C28 P2 C31 C33 176.8(2) . . . . ?
C28 P2 C34 C35 171.9(2) . . . . ?
C28 P2 C34 C36 42.4(2) . . . . ?
C31 P2 C28 C29 -178.32(19) . . . . ?
C31 P2 C28 C30 -54.1(2) . . . . ?
C31 P2 C34 C35 64.0(2) . . . . ?
C31 P2 C34 C36 -65.5(2) . . . . ?
C34 P2 C28 C29 68.0(2) . . . . ?
C34 P2 C28 C30 -167.81(19) . . . . ?
C34 P2 C31 C32 51.8(2) . . . . ?
C34 P2 C31 C33 -76.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, heptane'
####################################################################### 
# 
# 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_ambw03
_database_code_depnum_ccdc_archive 'CCDC 2161703'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H15 B F10 O2 S2), C7 H16'
_chemical_formula_sum            'C65 H46 B2 F20 O4 S4'
_chemical_formula_weight         1420.88
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.7932(6)
_cell_length_b                   21.5764(9)
_cell_length_c                   32.252(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.172(5)
_cell_angle_gamma                90
_cell_volume                     6094.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21299
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 30 0.0490
1 2 -30 0.0718
-9 3 -30 0.1386
30 -15 -18 0.2747
1 -30 0 0.1512
2 30 7 0.1519

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 360 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6459
_reflns_number_total             15200
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00137(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15200
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      0.825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C66-C67 = C67-C68 = C68-C69 = C69-C70 = C70-C71 = C71-C72
 1.52 with sigma of 0.02
 C65-C64 = C64-C63 = C63-C62 = C62-C61 = C61-C60 = C60-C59
 1.52 with sigma of 0.02
 C67-C69 = C69-C71
 2.55 with sigma of 0.04
 C68-C70 = C70-C72
 2.54 with sigma of 0.04
 C66-C68
 2.53 with sigma of 0.04
 C64-C62 = C62-C60
 2.55 with sigma of 0.04
 C63-C61 = C61-C59
 2.54 with sigma of 0.04
 C65-C63
 2.53 with sigma of 0.04
 C66-C67 \\sim C67-C68 \\sim C68-C69 \\sim C69-C70 \\sim C70-C71 \\sim C71-C72
 with sigma of 0.02
 C66-C68 \\sim C68-C70 \\sim C67-C69 \\sim C69-C71 \\sim C70-C72
 with sigma of 0.02
 C65-C63 \\sim C63-C61 \\sim C64-C62 \\sim C62-C60 \\sim C61-C59
 with sigma of 0.02
 C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61 \\sim C61-C60 \\sim C60-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C66, C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C60, C61, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C63(0.5)
 H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C65(0.5) H65A(0.5) H65B(0.5)
 H65C(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C67(0.5) H67A(0.5) H67B(0.5)
 C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5) H69B(0.5) C70(0.5) H70A(0.5)
 H70B(0.5) C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C41(H41), C42(H42),
  C44(H44), C45(H45)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C46(H46A,H46B,
 H46C), C59(H59A,H59B,H59C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35997(11) 0.26094(4) 0.86069(3) 0.0520(2) Uani 1 1 d . . . . .
S2 S -0.63934(10) 0.60420(4) 0.63889(2) 0.0409(2) Uani 1 1 d . . . . .
F1 F 0.2128(2) 0.58797(9) 0.89780(6) 0.0510(5) Uani 1 1 d . . . . .
F2 F 0.4632(2) 0.64582(9) 0.87681(7) 0.0618(6) Uani 1 1 d . . . . .
F3 F 0.4520(2) 0.71705(9) 0.80689(7) 0.0556(5) Uani 1 1 d . . . . .
F4 F 0.1846(2) 0.72765(8) 0.75757(6) 0.0510(5) Uani 1 1 d . . . . .
F5 F -0.0657(2) 0.67068(8) 0.77781(5) 0.0415(4) Uani 1 1 d . . . . .
F6 F -0.0717(2) 0.54388(9) 0.94527(5) 0.0488(5) Uani 1 1 d . . . . .
F7 F -0.1703(3) 0.60810(10) 1.00826(5) 0.0632(6) Uani 1 1 d . . . . .
F8 F -0.3066(3) 0.71956(11) 0.99509(6) 0.0729(7) Uani 1 1 d . . . . .
F9 F -0.3333(3) 0.77017(9) 0.91696(6) 0.0615(6) Uani 1 1 d . . . . .
F10 F -0.2231(2) 0.70909(8) 0.85381(5) 0.0420(4) Uani 1 1 d . . . . .
O1 O -0.0424(2) 0.52429(9) 0.86487(6) 0.0338(5) Uani 1 1 d . . . . .
O2 O -0.2192(2) 0.58857(9) 0.82214(6) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.4576(5) 0.26591(19) 0.91147(11) 0.0616(11) Uani 1 1 d . . . . .
H1A H 0.520950 0.303348 0.913447 0.092 Uiso 1 1 calc R U . . .
H1B H 0.522617 0.229331 0.916646 0.092 Uiso 1 1 calc R U . . .
H1C H 0.382928 0.267788 0.932227 0.092 Uiso 1 1 calc R U . . .
C2 C 0.2452(4) 0.32696(14) 0.85649(10) 0.0396(8) Uani 1 1 d . . . . .
C3 C 0.2374(4) 0.37244(14) 0.88729(10) 0.0385(7) Uani 1 1 d . . . . .
H3 H 0.296510 0.368088 0.913274 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1442(4) 0.42353(15) 0.88004(9) 0.0391(8) Uani 1 1 d . . . . .
H4 H 0.139436 0.454063 0.901103 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0569(3) 0.43067(14) 0.84207(9) 0.0341(7) Uani 1 1 d . . . . .
C6 C 0.0614(4) 0.38409(14) 0.81162(9) 0.0361(7) Uani 1 1 d . . . . .
H6 H -0.000010 0.387740 0.785959 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1542(4) 0.33356(15) 0.81891(10) 0.0409(8) Uani 1 1 d . . . . .
H7 H 0.156766 0.302496 0.798105 0.049 Uiso 1 1 calc R U . . .
C8 C -0.0314(3) 0.48695(13) 0.83313(9) 0.0330(7) Uani 1 1 d . . . . .
C9 C -0.1022(3) 0.50241(13) 0.79399(9) 0.0338(7) Uani 1 1 d . . . . .
H9 H -0.078353 0.480255 0.769959 0.041 Uiso 1 1 calc R U . . .
C10 C -0.2080(3) 0.55049(14) 0.79048(9) 0.0339(7) Uani 1 1 d . . . . .
C11 C -0.3132(3) 0.56186(14) 0.75361(8) 0.0315(7) Uani 1 1 d . . . . .
C12 C -0.3945(3) 0.61789(14) 0.74927(9) 0.0350(7) Uani 1 1 d . . . . .
H12 H -0.381961 0.648225 0.770659 0.042 Uiso 1 1 calc R U . . .
C13 C -0.4919(4) 0.62919(15) 0.71439(9) 0.0369(7) Uani 1 1 d . . . . .
H13 H -0.546418 0.667234 0.712123 0.044 Uiso 1 1 calc R U . . .
C14 C -0.5127(3) 0.58581(14) 0.68209(9) 0.0351(7) Uani 1 1 d . . . . .
C15 C -0.4309(3) 0.52989(14) 0.68636(9) 0.0354(7) Uani 1 1 d . . . . .
H15 H -0.442689 0.499798 0.664808 0.043 Uiso 1 1 calc R U . . .
C16 C -0.3338(3) 0.51820(14) 0.72142(9) 0.0332(7) Uani 1 1 d . . . . .
H16 H -0.280105 0.479986 0.723821 0.040 Uiso 1 1 calc R U . . .
C17 C -0.6286(4) 0.53767(15) 0.60591(10) 0.0460(8) Uani 1 1 d . . . . .
H17A H -0.700410 0.542598 0.581075 0.069 Uiso 1 1 calc R U . . .
H17B H -0.654964 0.500388 0.621082 0.069 Uiso 1 1 calc R U . . .
H17C H -0.524625 0.533674 0.597570 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0607(3) 0.62553(14) 0.83861(9) 0.0338(7) Uani 1 1 d . . . . .
C19 C 0.2004(4) 0.62213(14) 0.86226(9) 0.0393(7) Uani 1 1 d . . . . .
C20 C 0.3318(4) 0.65139(15) 0.85223(11) 0.0434(8) Uani 1 1 d . . . . .
C21 C 0.3254(4) 0.68698(14) 0.81689(11) 0.0411(8) Uani 1 1 d . . . . .
C22 C 0.1917(4) 0.69265(14) 0.79223(10) 0.0390(8) Uani 1 1 d . . . . .
C23 C 0.0627(4) 0.66240(14) 0.80347(9) 0.0345(7) Uani 1 1 d . . . . .
C24 C -0.1446(3) 0.62362(14) 0.89585(9) 0.0351(7) Uani 1 1 d . . . . .
C25 C -0.1336(4) 0.60036(15) 0.93636(9) 0.0406(8) Uani 1 1 d . . . . .
C26 C -0.1849(4) 0.63231(17) 0.96957(9) 0.0470(9) Uani 1 1 d . . . . .
C27 C -0.2528(4) 0.68888(17) 0.96310(10) 0.0511(9) Uani 1 1 d . . . . .
C28 C -0.2650(4) 0.71463(16) 0.92361(10) 0.0444(8) Uani 1 1 d . . . . .
C29 C -0.2098(4) 0.68206(14) 0.89169(9) 0.0372(7) Uani 1 1 d . . . . .
B1 B -0.0875(4) 0.59006(16) 0.85520(10) 0.0322(8) Uani 1 1 d . . . . .
S3 S 0.61612(10) 0.41467(4) 0.85416(2) 0.0455(2) Uani 1 1 d . . . . .
S4 S -0.38118(11) 0.76213(4) 0.62457(3) 0.0545(3) Uani 1 1 d . . . . .
F11 F 0.0533(2) 0.34649(8) 0.71662(5) 0.0405(4) Uani 1 1 d . . . . .
F12 F -0.1896(2) 0.28675(8) 0.73948(6) 0.0491(5) Uani 1 1 d . . . . .
F13 F -0.4663(2) 0.29920(9) 0.69480(7) 0.0577(6) Uani 1 1 d . . . . .
F14 F -0.4951(2) 0.37544(9) 0.62710(7) 0.0617(6) Uani 1 1 d . . . . .
F15 F -0.2528(2) 0.43622(8) 0.60371(6) 0.0472(5) Uani 1 1 d . . . . .
F16 F 0.1946(2) 0.31130(8) 0.64230(5) 0.0433(4) Uani 1 1 d . . . . .
F17 F 0.2824(3) 0.24636(10) 0.57807(6) 0.0790(8) Uani 1 1 d . . . . .
F18 F 0.2402(4) 0.29389(11) 0.49939(7) 0.1195(13) Uani 1 1 d . . . . .
F19 F 0.1172(4) 0.40800(10) 0.48712(6) 0.0959(10) Uani 1 1 d . . . . .
F20 F 0.0308(2) 0.47407(8) 0.55022(5) 0.0520(5) Uani 1 1 d . . . . .
O3 O 0.1914(2) 0.43382(9) 0.67291(6) 0.0335(5) Uani 1 1 d . . . . .
O4 O 0.0113(2) 0.49622(9) 0.63028(6) 0.0330(5) Uani 1 1 d . . . . .
C30 C 0.6043(4) 0.47844(18) 0.88929(10) 0.0554(10) Uani 1 1 d . . . . .
H30A H 0.629377 0.516988 0.875351 0.083 Uiso 1 1 calc R U . . .
H30B H 0.676696 0.472079 0.913856 0.083 Uiso 1 1 calc R U . . .
H30C H 0.500449 0.481137 0.897899 0.083 Uiso 1 1 calc R U . . .
C31 C 0.4898(4) 0.43567(16) 0.81144(9) 0.0383(7) Uani 1 1 d . . . . .
C32 C 0.4701(4) 0.39302(15) 0.77822(9) 0.0404(8) Uani 1 1 d . . . . .
H32 H 0.525288 0.355118 0.779661 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3713(4) 0.40601(15) 0.74372(9) 0.0374(7) Uani 1 1 d . . . . .
H33 H 0.358903 0.376732 0.721681 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2887(3) 0.46170(14) 0.74054(9) 0.0330(7) Uani 1 1 d . . . . .
C35 C 0.3100(3) 0.50404(15) 0.77348(9) 0.0358(7) Uani 1 1 d . . . . .
H35 H 0.255998 0.542220 0.771787 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4078(4) 0.49145(15) 0.80834(9) 0.0377(7) Uani 1 1 d . . . . .
H36 H 0.419722 0.520756 0.830370 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1818(4) 0.47315(14) 0.70402(9) 0.0346(7) Uani 1 1 d . . . . .
C38 C 0.0779(4) 0.52147(14) 0.70018(9) 0.0361(7) Uani 1 1 d . . . . .
H38 H 0.057476 0.545083 0.723914 0.043 Uiso 1 1 calc R U . . .
C39 C 0.0035(3) 0.53525(14) 0.66136(9) 0.0331(7) Uani 1 1 d . . . . .
C40 C -0.0852(3) 0.59154(13) 0.65097(9) 0.0325(7) Uani 1 1 d . . . . .
C41 C -0.1711(4) 0.59599(14) 0.61307(9) 0.0356(7) Uani 1 1 d . . . . .
H41 H -0.167592 0.563423 0.593356 0.043 Uiso 1 1 calc R U . . .
C42 C -0.2622(4) 0.64721(14) 0.60339(9) 0.0370(7) Uani 1 1 d . . . . .
H42 H -0.319725 0.649689 0.577062 0.044 Uiso 1 1 calc R U . . .
C43 C -0.2700(4) 0.69548(14) 0.63224(10) 0.0387(7) Uani 1 1 d . . . . .
C44 C -0.1816(4) 0.69134(15) 0.67047(10) 0.0419(8) Uani 1 1 d . . . . .
H44 H -0.185107 0.723871 0.690214 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0895(4) 0.64054(14) 0.67981(10) 0.0393(8) Uani 1 1 d . . . . .
H45 H -0.028930 0.638562 0.705692 0.047 Uiso 1 1 calc R U . . .
C46 C -0.4901(4) 0.74870(17) 0.57596(10) 0.0555(10) Uani 1 1 d . . . . .
H46A H -0.420985 0.744600 0.553909 0.083 Uiso 1 1 calc R U . . .
H46B H -0.559518 0.783640 0.569609 0.083 Uiso 1 1 calc R U . . .
H46C H -0.549489 0.710508 0.577666 0.083 Uiso 1 1 calc R U . . .
C47 C -0.0870(3) 0.39528(13) 0.65901(9) 0.0325(7) Uani 1 1 d . . . . .
C48 C -0.0804(4) 0.35585(13) 0.69307(9) 0.0340(7) Uani 1 1 d . . . . .
C49 C -0.2048(4) 0.32432(14) 0.70566(9) 0.0386(8) Uani 1 1 d . . . . .
C50 C -0.3445(4) 0.33058(15) 0.68347(11) 0.0429(8) Uani 1 1 d . . . . .
C51 C -0.3581(4) 0.36881(15) 0.64930(11) 0.0428(8) Uani 1 1 d . . . . .
C52 C -0.2319(4) 0.39953(14) 0.63795(9) 0.0373(7) Uani 1 1 d . . . . .
C53 C 0.1093(3) 0.39598(13) 0.59993(9) 0.0326(7) Uani 1 1 d . . . . .
C54 C 0.1729(4) 0.33739(14) 0.60394(9) 0.0366(7) Uani 1 1 d . . . . .
C55 C 0.2190(5) 0.30323(15) 0.57162(10) 0.0530(10) Uani 1 1 d . . . . .
C56 C 0.1974(6) 0.32687(17) 0.53204(11) 0.0665(12) Uani 1 1 d . . . . .
C57 C 0.1362(5) 0.38453(17) 0.52591(10) 0.0612(11) Uani 1 1 d . . . . .
C58 C 0.0922(4) 0.41780(14) 0.55926(9) 0.0410(8) Uani 1 1 d . . . . .
B2 B 0.0575(4) 0.43116(16) 0.64068(10) 0.0328(8) Uani 1 1 d . . . . .
C59 C -0.681(2) 0.6301(11) 0.4962(6) 0.101(7) Uani 0.5 1 d D U P A -1
H59A H -0.724134 0.626807 0.467226 0.151 Uiso 0.5 1 calc R U P A -1
H59B H -0.653862 0.673418 0.502505 0.151 Uiso 0.5 1 calc R U P A -1
H59C H -0.755653 0.615916 0.514782 0.151 Uiso 0.5 1 calc R U P A -1
C60 C -0.536(2) 0.5897(10) 0.5026(9) 0.084(6) Uani 0.5 1 d D U P A -1
H60A H -0.458736 0.606492 0.485245 0.101 Uiso 0.5 1 calc R U P A -1
H60B H -0.494736 0.592869 0.532069 0.101 Uiso 0.5 1 calc R U P A -1
C61 C -0.563(3) 0.5217(10) 0.4918(9) 0.068(5) Uani 0.5 1 d D U P A -1
H61A H -0.596994 0.518367 0.461800 0.081 Uiso 0.5 1 calc R U P A -1
H61B H -0.645921 0.505805 0.507575 0.081 Uiso 0.5 1 calc R U P A -1
C62 C -0.422(3) 0.4804(9) 0.5011(8) 0.067(5) Uani 0.5 1 d D U P A -1
H62A H -0.353220 0.485535 0.478703 0.081 Uiso 0.5 1 calc R U P A -1
H62B H -0.366095 0.493906 0.527578 0.081 Uiso 0.5 1 calc R U P A -1
C63 C -0.4646(18) 0.4123(10) 0.5044(9) 0.074(5) Uani 0.5 1 d D U P A -1
H63A H -0.535213 0.408458 0.526529 0.089 Uiso 0.5 1 calc R U P A -1
H63B H -0.522273 0.400116 0.477905 0.089 Uiso 0.5 1 calc R U P A -1
C64 C -0.338(2) 0.3658(8) 0.5136(6) 0.070(4) Uani 0.5 1 d D U P A -1
H64A H -0.290208 0.373730 0.542066 0.084 Uiso 0.5 1 calc R U P A -1
H64B H -0.384163 0.323967 0.513598 0.084 Uiso 0.5 1 calc R U P A -1
C65 C -0.2133(10) 0.3647(4) 0.4846(3) 0.065(2) Uani 0.5 1 d D U P A -1
H65A H -0.256227 0.352502 0.456677 0.097 Uiso 0.5 1 calc R U P A -1
H65B H -0.134661 0.334808 0.494770 0.097 Uiso 0.5 1 calc R U P A -1
H65C H -0.167712 0.406026 0.483395 0.097 Uiso 0.5 1 calc R U P A -1
C66 C 0.250(2) 0.1541(5) 0.4989(7) 0.125(7) Uani 0.5 1 d D U P B -1
H66A H 0.212693 0.169782 0.471390 0.188 Uiso 0.5 1 calc R U P B -1
H66B H 0.358289 0.165053 0.504788 0.188 Uiso 0.5 1 calc R U P B -1
H66C H 0.191181 0.172710 0.520097 0.188 Uiso 0.5 1 calc R U P B -1
C67 C 0.2331(11) 0.0849(5) 0.4998(3) 0.076(3) Uani 0.5 1 d D U P B -1
H67A H 0.285709 0.068936 0.526073 0.091 Uiso 0.5 1 calc R U P B -1
H67B H 0.284268 0.066936 0.476489 0.091 Uiso 0.5 1 calc R U P B -1
C68 C 0.0668(10) 0.0631(4) 0.4965(3) 0.063(3) Uani 0.5 1 d D U P B -1
H68A H 0.013899 0.082036 0.519161 0.075 Uiso 0.5 1 calc R U P B -1
H68B H 0.014731 0.077183 0.469630 0.075 Uiso 0.5 1 calc R U P B -1
C69 C 0.0561(8) -0.0070(3) 0.4993(2) 0.057(2) Uani 0.5 1 d D U P B -1
H69A H 0.113805 -0.025369 0.477309 0.069 Uiso 0.5 1 calc R U P B -1
H69B H 0.106632 -0.020375 0.526489 0.069 Uiso 0.5 1 calc R U P B -1
C70 C -0.1037(10) -0.0329(3) 0.4948(3) 0.051(2) Uani 0.5 1 d D U P B -1
H70A H -0.149981 -0.024632 0.466219 0.062 Uiso 0.5 1 calc R U P B -1
H70B H -0.165582 -0.011034 0.514382 0.062 Uiso 0.5 1 calc R U P B -1
C71 C -0.1108(11) -0.1031(3) 0.5033(3) 0.068(2) Uani 0.5 1 d D U P B -1
H71A H -0.063174 -0.125434 0.480935 0.081 Uiso 0.5 1 calc R U P B -1
H71B H -0.050114 -0.112285 0.529908 0.081 Uiso 0.5 1 calc R U P B -1
C72 C -0.2711(12) -0.1274(5) 0.5054(5) 0.068(3) Uani 0.5 1 d D U P B -1
H72A H -0.331375 -0.119639 0.478881 0.101 Uiso 0.5 1 calc R U P B -1
H72B H -0.318502 -0.106270 0.527878 0.101 Uiso 0.5 1 calc R U P B -1
H72C H -0.267368 -0.172078 0.510939 0.101 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.782(4) . ?
S1 C2 1.744(3) . ?
S2 C14 1.749(3) . ?
S2 C17 1.794(3) . ?
F1 C19 1.359(3) . ?
F2 C20 1.347(4) . ?
F3 C21 1.353(3) . ?
F4 C22 1.346(3) . ?
F5 C23 1.351(3) . ?
F6 C25 1.355(4) . ?
F7 C26 1.348(4) . ?
F8 C27 1.347(3) . ?
F9 C28 1.349(4) . ?
F10 C29 1.349(3) . ?
O1 C8 1.313(3) . ?
O1 B1 1.499(4) . ?
O2 C10 1.321(3) . ?
O2 B1 1.502(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.403(4) . ?
C2 C7 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.408(4) . ?
C5 C8 1.456(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C11 1.460(4) . ?
C11 C12 1.405(4) . ?
C11 C16 1.401(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C14 C15 1.405(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.388(4) . ?
C18 C23 1.386(4) . ?
C18 B1 1.642(5) . ?
C19 C20 1.380(5) . ?
C20 C21 1.371(5) . ?
C21 C22 1.364(5) . ?
C22 C23 1.385(4) . ?
C24 C25 1.395(4) . ?
C24 C29 1.387(4) . ?
C24 B1 1.617(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.366(5) . ?
C27 C28 1.385(5) . ?
C28 C29 1.371(4) . ?
S3 C30 1.791(4) . ?
S3 C31 1.750(3) . ?
S4 C43 1.744(3) . ?
S4 C46 1.786(4) . ?
F11 C48 1.356(3) . ?
F12 C49 1.356(3) . ?
F13 C50 1.345(4) . ?
F14 C51 1.353(4) . ?
F15 C52 1.358(3) . ?
F16 C54 1.357(3) . ?
F17 C55 1.356(4) . ?
F18 C56 1.352(4) . ?
F19 C57 1.346(4) . ?
F20 C58 1.350(3) . ?
O3 C37 1.323(3) . ?
O3 B2 1.499(4) . ?
O4 C39 1.316(3) . ?
O4 B2 1.491(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.411(4) . ?
C31 C36 1.402(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(4) . ?
C34 C35 1.401(4) . ?
C34 C37 1.460(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 C40 1.465(4) . ?
C40 C41 1.381(4) . ?
C40 C45 1.411(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(4) . ?
C43 C44 1.400(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.386(4) . ?
C47 C52 1.392(4) . ?
C47 B2 1.643(4) . ?
C48 C49 1.380(4) . ?
C49 C50 1.372(5) . ?
C50 C51 1.373(5) . ?
C51 C52 1.370(4) . ?
C53 C54 1.384(4) . ?
C53 C58 1.389(4) . ?
C53 B2 1.618(4) . ?
C54 C55 1.368(4) . ?
C55 C56 1.372(5) . ?
C56 C57 1.363(5) . ?
C57 C58 1.378(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.536(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.522(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.530(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.524(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.509(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.503(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.501(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.530(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.520(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.507(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.541(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.511(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 104.45(17) . . ?
C14 S2 C17 103.12(16) . . ?
C8 O1 B1 117.1(2) . . ?
C10 O2 B1 117.1(2) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 125.6(3) . . ?
C7 C2 S1 115.6(2) . . ?
C7 C2 C3 118.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C8 120.5(3) . . ?
C6 C5 C8 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
O1 C8 C5 115.7(3) . . ?
O1 C8 C9 120.0(3) . . ?
C9 C8 C5 124.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
O2 C10 C9 119.8(3) . . ?
O2 C10 C11 116.1(3) . . ?
C9 C10 C11 124.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C16 C11 C10 121.4(3) . . ?
C16 C11 C12 118.3(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 S2 118.2(2) . . ?
C13 C14 C15 118.0(3) . . ?
C15 C14 S2 123.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 B1 119.1(3) . . ?
C23 C18 C19 113.8(3) . . ?
C23 C18 B1 127.1(3) . . ?
F1 C19 C18 119.5(3) . . ?
F1 C19 C20 116.1(3) . . ?
C20 C19 C18 124.4(3) . . ?
F2 C20 C19 120.9(3) . . ?
F2 C20 C21 120.6(3) . . ?
C21 C20 C19 118.6(3) . . ?
F3 C21 C20 119.6(3) . . ?
F3 C21 C22 120.2(3) . . ?
C22 C21 C20 120.2(3) . . ?
F4 C22 C21 120.5(3) . . ?
F4 C22 C23 120.3(3) . . ?
C21 C22 C23 119.2(3) . . ?
F5 C23 C18 120.3(3) . . ?
F5 C23 C22 115.9(3) . . ?
C22 C23 C18 123.8(3) . . ?
C25 C24 B1 126.7(3) . . ?
C29 C24 C25 114.3(3) . . ?
C29 C24 B1 119.0(3) . . ?
F6 C25 C24 121.0(3) . . ?
F6 C25 C26 115.9(3) . . ?
C26 C25 C24 123.1(3) . . ?
F7 C26 C25 120.9(3) . . ?
F7 C26 C27 119.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
F8 C27 C26 120.1(3) . . ?
F8 C27 C28 120.3(3) . . ?
C26 C27 C28 119.7(3) . . ?
F9 C28 C27 119.9(3) . . ?
F9 C28 C29 121.3(3) . . ?
C29 C28 C27 118.8(3) . . ?
F10 C29 C24 118.8(3) . . ?
F10 C29 C28 116.8(3) . . ?
C28 C29 C24 124.4(3) . . ?
O1 B1 O2 107.5(2) . . ?
O1 B1 C18 107.8(2) . . ?
O1 B1 C24 110.5(2) . . ?
O2 B1 C18 111.3(2) . . ?
O2 B1 C24 108.0(2) . . ?
C24 B1 C18 111.7(2) . . ?
C31 S3 C30 103.31(17) . . ?
C43 S4 C46 103.90(16) . . ?
C37 O3 B2 116.8(2) . . ?
C39 O4 B2 117.6(2) . . ?
S3 C30 H30A 109.5 . . ?
S3 C30 H30B 109.5 . . ?
S3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S3 117.0(3) . . ?
C36 C31 S3 124.4(2) . . ?
C36 C31 C32 118.6(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C37 119.7(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C37 122.3(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
O3 C37 C34 115.0(3) . . ?
O3 C37 C38 120.1(3) . . ?
C38 C37 C34 124.8(3) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
O4 C39 C38 119.8(3) . . ?
O4 C39 C40 114.8(3) . . ?
C38 C39 C40 125.5(3) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 C45 119.1(3) . . ?
C45 C40 C39 121.1(3) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 S4 125.4(3) . . ?
C44 C43 S4 115.9(2) . . ?
C44 C43 C42 118.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
S4 C46 H46A 109.5 . . ?
S4 C46 H46B 109.5 . . ?
S4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 113.4(3) . . ?
C48 C47 B2 126.6(3) . . ?
C52 C47 B2 119.8(3) . . ?
F11 C48 C47 120.5(3) . . ?
F11 C48 C49 115.6(3) . . ?
C49 C48 C47 123.9(3) . . ?
F12 C49 C48 120.6(3) . . ?
F12 C49 C50 119.8(3) . . ?
C50 C49 C48 119.6(3) . . ?
F13 C50 C49 120.4(3) . . ?
F13 C50 C51 120.5(3) . . ?
C49 C50 C51 119.1(3) . . ?
F14 C51 C50 119.8(3) . . ?
F14 C51 C52 120.8(3) . . ?
C52 C51 C50 119.4(3) . . ?
F15 C52 C47 119.1(3) . . ?
F15 C52 C51 116.5(3) . . ?
C51 C52 C47 124.4(3) . . ?
C54 C53 C58 114.0(3) . . ?
C54 C53 B2 119.6(3) . . ?
C58 C53 B2 126.4(3) . . ?
F16 C54 C53 119.1(3) . . ?
F16 C54 C55 116.4(3) . . ?
C55 C54 C53 124.5(3) . . ?
F17 C55 C54 121.1(3) . . ?
F17 C55 C56 120.0(3) . . ?
C54 C55 C56 118.9(3) . . ?
F18 C56 C55 120.3(3) . . ?
F18 C56 C57 120.1(3) . . ?
C57 C56 C55 119.6(3) . . ?
F19 C57 C56 119.5(3) . . ?
F19 C57 C58 120.6(3) . . ?
C56 C57 C58 119.8(3) . . ?
F20 C58 C53 121.1(3) . . ?
F20 C58 C57 115.8(3) . . ?
C57 C58 C53 123.1(3) . . ?
O3 B2 C47 110.6(2) . . ?
O3 B2 C53 108.7(2) . . ?
O4 B2 O3 107.5(2) . . ?
O4 B2 C47 108.7(2) . . ?
O4 B2 C53 110.5(2) . . ?
C53 B2 C47 110.8(2) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 C59 114.3(11) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C60 C61 C62 114.4(9) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 C61 112.1(8) . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C62 C63 H63A 107.7 . . ?
C62 C63 H63B 107.7 . . ?
H63A C63 H63B 107.1 . . ?
C64 C63 C62 118.3(10) . . ?
C64 C63 H63A 107.7 . . ?
C64 C63 H63B 107.7 . . ?
C63 C64 H64A 108.0 . . ?
C63 C64 H64B 108.0 . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 C63 117.1(11) . . ?
C65 C64 H64A 108.0 . . ?
C65 C64 H64B 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 113.7(10) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.5(7) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 108.5 . . ?
C68 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 C68 115.2(6) . . ?
C70 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C69 C70 C71 113.6(7) . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 C70 113.7(8) . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 178.7(2) . . . . ?
S1 C2 C7 C6 -178.7(2) . . . . ?
S2 C14 C15 C16 -179.5(2) . . . . ?
F1 C19 C20 F2 -0.2(5) . . . . ?
F1 C19 C20 C21 -179.4(3) . . . . ?
F2 C20 C21 F3 -0.5(5) . . . . ?
F2 C20 C21 C22 -179.7(3) . . . . ?
F3 C21 C22 F4 0.6(4) . . . . ?
F3 C21 C22 C23 -178.8(3) . . . . ?
F4 C22 C23 F5 -0.1(4) . . . . ?
F4 C22 C23 C18 180.0(3) . . . . ?
F6 C25 C26 F7 1.1(5) . . . . ?
F6 C25 C26 C27 -178.2(3) . . . . ?
F7 C26 C27 F8 -1.0(5) . . . . ?
F7 C26 C27 C28 178.5(3) . . . . ?
F8 C27 C28 F9 -1.1(5) . . . . ?
F8 C27 C28 C29 -179.7(3) . . . . ?
F9 C28 C29 F10 2.0(5) . . . . ?
F9 C28 C29 C24 -177.0(3) . . . . ?
O1 C8 C9 C10 -12.6(4) . . . . ?
O2 C10 C11 C12 14.0(4) . . . . ?
O2 C10 C11 C16 -167.3(3) . . . . ?
C1 S1 C2 C3 0.4(3) . . . . ?
C1 S1 C2 C7 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C3 C4 C5 C8 -174.8(3) . . . . ?
C4 C5 C6 C7 -2.1(4) . . . . ?
C4 C5 C8 O1 -10.7(4) . . . . ?
C4 C5 C8 C9 169.5(3) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C8 C9 C10 167.3(3) . . . . ?
C6 C5 C8 O1 172.6(3) . . . . ?
C6 C5 C8 C9 -7.2(5) . . . . ?
C7 C2 C3 C4 -1.6(5) . . . . ?
C8 O1 B1 O2 45.4(3) . . . . ?
C8 O1 B1 C18 -74.6(3) . . . . ?
C8 O1 B1 C24 163.0(2) . . . . ?
C8 C5 C6 C7 174.7(3) . . . . ?
C8 C9 C10 O2 13.0(4) . . . . ?
C8 C9 C10 C11 -165.7(3) . . . . ?
C9 C10 C11 C12 -167.3(3) . . . . ?
C9 C10 C11 C16 11.5(4) . . . . ?
C10 O2 B1 O1 -44.9(3) . . . . ?
C10 O2 B1 C18 72.9(3) . . . . ?
C10 O2 B1 C24 -164.2(2) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C10 C11 C16 C15 -178.6(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C12 C13 C14 S2 179.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 S2 C14 C13 179.3(2) . . . . ?
C17 S2 C14 C15 -1.0(3) . . . . ?
C18 C19 C20 F2 180.0(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C18 C23 F5 -179.1(3) . . . . ?
C19 C18 C23 C22 0.9(4) . . . . ?
C19 C18 B1 O1 -51.6(3) . . . . ?
C19 C18 B1 O2 -169.1(3) . . . . ?
C19 C18 B1 C24 70.1(4) . . . . ?
C19 C20 C21 F3 178.7(3) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 F4 179.8(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 F5 179.3(3) . . . . ?
C21 C22 C23 C18 -0.6(5) . . . . ?
C23 C18 C19 F1 179.2(3) . . . . ?
C23 C18 C19 C20 -1.0(5) . . . . ?
C23 C18 B1 O1 131.8(3) . . . . ?
C23 C18 B1 O2 14.2(4) . . . . ?
C23 C18 B1 C24 -106.6(3) . . . . ?
C24 C25 C26 F7 -179.3(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C25 C24 C29 F10 178.8(3) . . . . ?
C25 C24 C29 C28 -2.2(5) . . . . ?
C25 C24 B1 O1 9.4(4) . . . . ?
C25 C24 B1 O2 126.8(3) . . . . ?
C25 C24 B1 C18 -110.6(3) . . . . ?
C25 C26 C27 F8 178.3(3) . . . . ?
C25 C26 C27 C28 -2.2(6) . . . . ?
C26 C27 C28 F9 179.3(3) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 F10 -179.5(3) . . . . ?
C27 C28 C29 C24 1.5(5) . . . . ?
C29 C24 C25 F6 -179.7(3) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C29 C24 B1 O1 -171.7(3) . . . . ?
C29 C24 B1 O2 -54.4(4) . . . . ?
C29 C24 B1 C18 68.3(4) . . . . ?
B1 O1 C8 C5 161.3(2) . . . . ?
B1 O1 C8 C9 -18.9(4) . . . . ?
B1 O2 C10 C9 17.9(4) . . . . ?
B1 O2 C10 C11 -163.2(2) . . . . ?
B1 C18 C19 F1 2.1(4) . . . . ?
B1 C18 C19 C20 -178.0(3) . . . . ?
B1 C18 C23 F5 -2.3(5) . . . . ?
B1 C18 C23 C22 177.6(3) . . . . ?
B1 C24 C25 F6 -0.8(5) . . . . ?
B1 C24 C25 C26 179.7(3) . . . . ?
B1 C24 C29 F10 -0.2(4) . . . . ?
B1 C24 C29 C28 178.7(3) . . . . ?
S3 C31 C32 C33 179.3(2) . . . . ?
S3 C31 C36 C35 -179.7(2) . . . . ?
S4 C43 C44 C45 179.9(2) . . . . ?
F11 C48 C49 F12 -0.1(4) . . . . ?
F11 C48 C49 C50 -179.4(3) . . . . ?
F12 C49 C50 F13 -0.7(5) . . . . ?
F12 C49 C50 C51 180.0(3) . . . . ?
F13 C50 C51 F14 0.6(5) . . . . ?
F13 C50 C51 C52 -179.0(3) . . . . ?
F14 C51 C52 F15 -0.1(4) . . . . ?
F14 C51 C52 C47 -180.0(3) . . . . ?
F16 C54 C55 F17 0.1(5) . . . . ?
F16 C54 C55 C56 178.9(4) . . . . ?
F17 C55 C56 F18 -0.5(7) . . . . ?
F17 C55 C56 C57 -178.8(4) . . . . ?
F18 C56 C57 F19 0.8(7) . . . . ?
F18 C56 C57 C58 179.7(4) . . . . ?
F19 C57 C58 F20 -0.2(6) . . . . ?
F19 C57 C58 C53 -179.9(4) . . . . ?
O3 C37 C38 C39 -11.5(4) . . . . ?
O4 C39 C40 C41 9.7(4) . . . . ?
O4 C39 C40 C45 -173.0(3) . . . . ?
C30 S3 C31 C32 -178.2(2) . . . . ?
C30 S3 C31 C36 1.6(3) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C32 C33 C34 C37 -178.3(3) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C33 C34 C37 O3 -11.5(4) . . . . ?
C33 C34 C37 C38 169.8(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C37 C38 C39 167.2(3) . . . . ?
C35 C34 C37 O3 170.0(3) . . . . ?
C35 C34 C37 C38 -8.7(5) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C37 O3 B2 O4 44.8(3) . . . . ?
C37 O3 B2 C47 -73.7(3) . . . . ?
C37 O3 B2 C53 164.4(2) . . . . ?
C37 C34 C35 C36 177.8(3) . . . . ?
C37 C38 C39 O4 11.9(4) . . . . ?
C37 C38 C39 C40 -167.3(3) . . . . ?
C38 C39 C40 C41 -171.0(3) . . . . ?
C38 C39 C40 C45 6.3(5) . . . . ?
C39 O4 B2 O3 -44.7(3) . . . . ?
C39 O4 B2 C47 75.1(3) . . . . ?
C39 O4 B2 C53 -163.2(2) . . . . ?
C39 C40 C41 C42 176.5(3) . . . . ?
C39 C40 C45 C44 -175.7(3) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C40 C45 C44 1.6(4) . . . . ?
C41 C42 C43 S4 -179.2(2) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C40 -0.9(5) . . . . ?
C45 C40 C41 C42 -0.9(4) . . . . ?
C46 S4 C43 C42 5.9(3) . . . . ?
C46 S4 C43 C44 -174.7(3) . . . . ?
C47 C48 C49 F12 -179.7(3) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C48 C47 C52 F15 -179.3(2) . . . . ?
C48 C47 C52 C51 0.6(4) . . . . ?
C48 C47 B2 O3 -19.1(4) . . . . ?
C48 C47 B2 O4 -137.0(3) . . . . ?
C48 C47 B2 C53 101.5(3) . . . . ?
C48 C49 C50 F13 178.6(3) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C49 C50 C51 F14 180.0(3) . . . . ?
C49 C50 C51 C52 0.4(5) . . . . ?
C50 C51 C52 F15 179.5(3) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C52 C47 C48 F11 179.5(2) . . . . ?
C52 C47 C48 C49 -1.0(4) . . . . ?
C52 C47 B2 O3 165.8(3) . . . . ?
C52 C47 B2 O4 48.0(4) . . . . ?
C52 C47 B2 C53 -73.6(3) . . . . ?
C53 C54 C55 F17 179.1(3) . . . . ?
C53 C54 C55 C56 -2.2(6) . . . . ?
C54 C53 C58 F20 179.6(3) . . . . ?
C54 C53 C58 C57 -0.8(5) . . . . ?
C54 C53 B2 O3 54.9(4) . . . . ?
C54 C53 B2 O4 172.7(3) . . . . ?
C54 C53 B2 C47 -66.8(4) . . . . ?
C54 C55 C56 F18 -179.3(4) . . . . ?
C54 C55 C56 C57 2.5(7) . . . . ?
C55 C56 C57 F19 179.1(4) . . . . ?
C55 C56 C57 C58 -2.0(7) . . . . ?
C56 C57 C58 F20 -179.1(4) . . . . ?
C56 C57 C58 C53 1.2(7) . . . . ?
C58 C53 C54 F16 -179.8(3) . . . . ?
C58 C53 C54 C55 1.3(5) . . . . ?
C58 C53 B2 O3 -127.4(3) . . . . ?
C58 C53 B2 O4 -9.7(4) . . . . ?
C58 C53 B2 C47 110.8(3) . . . . ?
B2 O3 C37 C34 162.2(2) . . . . ?
B2 O3 C37 C38 -19.0(4) . . . . ?
B2 O4 C39 C38 18.5(4) . . . . ?
B2 O4 C39 C40 -162.2(2) . . . . ?
B2 C47 C48 F11 4.2(4) . . . . ?
B2 C47 C48 C49 -176.3(3) . . . . ?
B2 C47 C52 F15 -3.6(4) . . . . ?
B2 C47 C52 C51 176.3(3) . . . . ?
B2 C53 C54 F16 -1.8(4) . . . . ?
B2 C53 C54 C55 179.2(3) . . . . ?
B2 C53 C58 F20 1.8(5) . . . . ?
B2 C53 C58 C57 -178.6(4) . . . . ?
C59 C60 C61 C62 -175.8(14) . . . . ?
C60 C61 C62 C63 160(3) . . . . ?
C61 C62 C63 C64 -180.0(14) . . . . ?
C62 C63 C64 C65 -56(3) . . . . ?
C66 C67 C68 C69 -177.7(12) . . . . ?
C67 C68 C69 C70 -178.0(6) . . . . ?
C68 C69 C70 C71 -172.8(8) . . . . ?
C69 C70 C71 C72 171.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
