# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4a_BPh4
_database_code_depnum_ccdc_archive 'CCDC 2119886'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 P2 S, C24 H19 B, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C54.50 H53 B Cl P2 S'
_chemical_formula_weight         848.23
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8424(5)
_cell_length_b                   11.4067(6)
_cell_length_c                   24.8662(10)
_cell_angle_alpha                81.957(4)
_cell_angle_beta                 80.897(4)
_cell_angle_gamma                69.046(5)
_cell_volume                     2303.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9080
_cell_measurement_theta_min      1.6930
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20848
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.24 182.19   0.30   29.99    --   28.00  73.79 -25.76  600
  2  ω      2.24 182.19   0.30   29.99    --   28.00  73.79  64.24  600
  3  ω      2.24 182.19   0.30   29.99    --   28.00  73.79 154.24  600
  4  ω      2.24 182.19   0.30   29.99    --   28.00  73.79-115.76  600
  5  ω      2.24  17.24   0.30   29.99    --   28.00  73.79 -25.76   50
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_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                4913
_reflns_number_total             8109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1202
_refine_ls_restrained_S_all      1.062
_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)+(0.1432P)²+8.7072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2962
_refine_ls_wR_factor_ref         0.3438
_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. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C55(0.5) H55A(0.5) H55B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C15(H15A,H15B), C14(H14A,H14B), C13(H13A,
 H13B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C24(H24), C23(H23), C22(H22), C21(H21), C20(H20), C2(H2), C3(H3),
 C4(H4), C5(H5), C6(H6), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C48(H48), C47(H47), C46(H46), C45(H45), C44(H44), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26),
 C32(H32), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C33(H33), C34(H34)
3.c Fitted hexagon refined as free rotating group:
 C19(C24,C23,C22,C21,C20), C1(C2,C3,C4,C5,C6), C49(C50,C51,C52,C53,C54),
 C43(C48,C47,C46,C45,C44), C37(C38,C39,C40,C41,C42), C25(C30,C29,C28,C27,C26),
 C7(C8,C9,C10,C11,C12)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1053(2) 0.36187(16) 0.74447(6) 0.0457(5) Uani 1 1 d . . . . .
P2 P 0.3635(2) 0.45562(16) 0.59231(7) 0.0422(5) Uani 1 1 d . . . . .
P1 P 0.0061(3) 0.44265(19) 0.91306(8) 0.0569(6) Uani 1 1 d . . . . .
C31 C 0.0738(8) 0.7721(6) 0.7099(2) 0.0390(14) Uani 1 1 d . . . . .
C36 C 0.0937(9) 0.7503(6) 0.6564(3) 0.0500(17) Uani 1 1 d . . . . .
H36 H 0.177457 0.767825 0.633015 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2446(8) 0.3874(6) 0.6440(2) 0.0431(15) Uani 1 1 d . . . . .
H18A H 0.134995 0.412177 0.634011 0.052 Uiso 1 1 calc R U . . .
H18B H 0.291967 0.296247 0.644944 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5578(4) 0.3826(4) 0.61241(19) 0.0432(15) Uani 1 1 d G . . . .
C24 C 0.6622(6) 0.4516(4) 0.5988(2) 0.063(2) Uani 1 1 d G . . . .
H24 H 0.625952 0.531732 0.580471 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8207(5) 0.4009(5) 0.6125(3) 0.085(3) Uani 1 1 d G . . . .
H23 H 0.890545 0.447079 0.603371 0.101 Uiso 1 1 calc R U . . .
C22 C 0.8748(5) 0.2812(6) 0.6399(3) 0.081(3) Uani 1 1 d G . . . .
H22 H 0.980910 0.247277 0.649033 0.097 Uiso 1 1 calc R U . . .
C21 C 0.7705(6) 0.2122(4) 0.6535(2) 0.078(2) Uani 1 1 d G . . . .
H21 H 0.806684 0.132127 0.671796 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6119(6) 0.2629(4) 0.6398(2) 0.063(2) Uani 1 1 d G . . . .
H20 H 0.542090 0.216778 0.648898 0.075 Uiso 1 1 calc R U . . .
C1 C -0.1315(6) 0.5919(4) 0.89701(19) 0.0507(17) Uani 1 1 d G . . . .
C2 C -0.0924(6) 0.6927(5) 0.9085(2) 0.061(2) Uani 1 1 d G . . . .
H2 H 0.000615 0.677932 0.925157 0.073 Uiso 1 1 calc R U . . .
C3 C -0.1924(9) 0.8156(4) 0.8952(2) 0.087(3) Uani 1 1 d G . . . .
H3 H -0.166270 0.883025 0.902963 0.104 Uiso 1 1 calc R U . . .
C4 C -0.3315(8) 0.8376(4) 0.8704(3) 0.095(3) Uani 1 1 d G . . . .
H4 H -0.398370 0.919843 0.861515 0.114 Uiso 1 1 calc R U . . .
C5 C -0.3705(6) 0.7368(7) 0.8589(2) 0.090(3) Uani 1 1 d G . . . .
H5 H -0.463587 0.751568 0.842260 0.108 Uiso 1 1 calc R U . . .
C6 C -0.2706(6) 0.6139(5) 0.8722(2) 0.067(2) Uani 1 1 d G . . . .
H6 H -0.296704 0.546474 0.864454 0.081 Uiso 1 1 calc R U . . .
C49 C 0.0952(5) 0.9149(4) 0.78067(15) 0.0423(15) Uani 1 1 d G . . . .
C50 C 0.1673(5) 0.9246(4) 0.82485(17) 0.0510(17) Uani 1 1 d G . . . .
H50 H 0.272854 0.871487 0.829824 0.061 Uiso 1 1 calc R U . . .
C51 C 0.0816(6) 1.0137(5) 0.86161(15) 0.065(2) Uani 1 1 d G . . . .
H51 H 0.129880 1.020195 0.891166 0.078 Uiso 1 1 calc R U . . .
C52 C -0.0762(6) 1.0931(4) 0.85418(18) 0.068(2) Uani 1 1 d G . . . .
H52 H -0.133482 1.152731 0.878767 0.082 Uiso 1 1 calc R U . . .
C53 C -0.1483(5) 1.0834(4) 0.8100(2) 0.067(2) Uani 1 1 d G . . . .
H53 H -0.253873 1.136559 0.805026 0.080 Uiso 1 1 calc R U . . .
C54 C -0.0626(5) 0.9943(4) 0.77324(17) 0.0538(18) Uani 1 1 d G . . . .
H54 H -0.110901 0.987851 0.743683 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2832(5) 0.8982(4) 0.69309(16) 0.0419(15) Uani 1 1 d G . . . .
C48 C 0.2014(5) 0.9773(4) 0.65120(18) 0.0529(17) Uani 1 1 d G . . . .
H48 H 0.095728 0.982897 0.647832 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2775(7) 1.0481(4) 0.61433(16) 0.069(2) Uani 1 1 d G . . . .
H47 H 0.222776 1.101068 0.586297 0.083 Uiso 1 1 calc R U . . .
C46 C 0.4355(7) 1.0398(4) 0.61936(19) 0.073(3) Uani 1 1 d G . . . .
H46 H 0.486398 1.087139 0.594691 0.088 Uiso 1 1 calc R U . . .
C45 C 0.5173(5) 0.9606(5) 0.6613(2) 0.072(2) Uani 1 1 d G . . . .
H45 H 0.622973 0.955038 0.664620 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4412(5) 0.8898(4) 0.69812(18) 0.0556(18) Uani 1 1 d G . . . .
H44 H 0.495927 0.836866 0.726155 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2355(8) 0.4252(6) 0.6988(2) 0.0405(14) Uani 1 1 d . . . . .
H17A H 0.194015 0.516451 0.697995 0.049 Uiso 1 1 calc R U . . .
H17B H 0.343393 0.394537 0.710639 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3207(5) 0.6898(3) 0.76082(16) 0.0417(15) Uani 1 1 d G . . . .
C38 C 0.2953(5) 0.6421(4) 0.81474(15) 0.0498(17) Uani 1 1 d G . . . .
H38 H 0.208122 0.688324 0.838189 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4001(6) 0.5254(4) 0.83363(15) 0.061(2) Uani 1 1 d G . . . .
H39 H 0.383131 0.493554 0.869707 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5304(6) 0.4564(3) 0.7986(2) 0.063(2) Uani 1 1 d G . . . .
H40 H 0.600588 0.378322 0.811222 0.076 Uiso 1 1 calc R U . . .
C41 C 0.5559(5) 0.5041(4) 0.74466(19) 0.062(2) Uani 1 1 d G . . . .
H41 H 0.643037 0.457858 0.721219 0.074 Uiso 1 1 calc R U . . .
C42 C 0.4510(5) 0.6207(4) 0.72578(14) 0.0496(17) Uani 1 1 d G . . . .
H42 H 0.468030 0.652628 0.689700 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3663(5) 0.3674(4) 0.53904(16) 0.0467(16) Uani 1 1 d G . . . .
C30 C 0.2163(5) 0.3766(5) 0.5249(2) 0.071(2) Uani 1 1 d G . . . .
H30 H 0.120449 0.427656 0.543313 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2094(7) 0.3095(6) 0.4834(2) 0.088(3) Uani 1 1 d G . . . .
H29 H 0.108996 0.315677 0.473935 0.105 Uiso 1 1 calc R U . . .
C28 C 0.3526(10) 0.2332(6) 0.4559(2) 0.093(3) Uani 1 1 d G . . . .
H28 H 0.348027 0.188289 0.428100 0.112 Uiso 1 1 calc R U . . .
C27 C 0.5027(8) 0.2239(5) 0.4700(2) 0.095(3) Uani 1 1 d G . . . .
H27 H 0.598514 0.172879 0.451641 0.114 Uiso 1 1 calc R U . . .
C26 C 0.5096(5) 0.2910(5) 0.5116(2) 0.066(2) Uani 1 1 d G . . . .
H26 H 0.609970 0.284857 0.521019 0.079 Uiso 1 1 calc R U . . .
C32 C -0.0463(8) 0.7394(6) 0.7415(3) 0.0441(15) Uani 1 1 d . . . . .
H32 H -0.062645 0.751081 0.778556 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0065(10) 0.7031(7) 0.6360(3) 0.060(2) Uani 1 1 d . . . . .
C15 C 0.2170(10) 0.2001(6) 0.7533(3) 0.0567(19) Uani 1 1 d . . . . .
H15A H 0.150080 0.159858 0.778063 0.068 Uiso 1 1 calc R U . . .
H15B H 0.235585 0.165894 0.718253 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1078(10) 0.4204(6) 0.8058(3) 0.0510(18) Uani 1 1 d . . . . .
H14A H 0.219776 0.398457 0.813011 0.061 Uiso 1 1 calc R U . . .
H14B H 0.059329 0.511609 0.802237 0.061 Uiso 1 1 calc R U . . .
C13 C 0.0162(10) 0.3677(7) 0.8524(3) 0.0542(18) Uani 1 1 d . . . . .
H13A H 0.070720 0.277413 0.858614 0.065 Uiso 1 1 calc R U . . .
H13B H -0.093050 0.382795 0.844046 0.065 Uiso 1 1 calc R U . . .
C7 C -0.1108(7) 0.3710(5) 0.95959(19) 0.061(2) Uani 1 1 d G . . . .
C8 C -0.2537(7) 0.4399(4) 0.9898(2) 0.081(3) Uani 1 1 d G . . . .
H8 H -0.295293 0.527155 0.983213 0.097 Uiso 1 1 calc R U . . .
C9 C -0.3345(7) 0.3782(7) 1.0298(2) 0.095(3) Uani 1 1 d G . . . .
H9 H -0.430112 0.424315 1.049976 0.114 Uiso 1 1 calc R U . . .
C10 C -0.2724(9) 0.2478(7) 1.0396(2) 0.100(3) Uani 1 1 d G . . . .
H10 H -0.326414 0.206559 1.066352 0.119 Uiso 1 1 calc R U . . .
C11 C -0.1295(10) 0.1789(4) 1.0094(3) 0.127(5) Uani 1 1 d G . . . .
H11 H -0.087897 0.091642 1.015965 0.152 Uiso 1 1 calc R U . . .
C12 C -0.0487(7) 0.2405(5) 0.9694(2) 0.090(3) Uani 1 1 d G . . . .
H12 H 0.046925 0.194480 0.949202 0.108 Uiso 1 1 calc R U . . .
C33 C -0.1446(8) 0.6905(7) 0.7226(3) 0.0562(18) Uani 1 1 d . . . . .
H33 H -0.223355 0.666794 0.746283 0.067 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5021(10) 0.2408(9) 0.9199(3) 0.169(4) Uani 0.5 1 d . . P . .
C34 C -0.1253(10) 0.6769(7) 0.6685(4) 0.065(2) Uani 1 1 d . . . . .
H34 H -0.196194 0.648956 0.654208 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3556(10) 0.0682(9) 0.9555(5) 0.179(4) Uani 0.5 1 d . . P . .
B1 B 0.1947(9) 0.8183(7) 0.7363(3) 0.0407(16) Uani 1 1 d . . . . .
C16 C 0.3756(12) 0.1642(9) 0.7743(4) 0.085(3) Uani 1 1 d . . . . .
H16A H 0.445042 0.201194 0.749776 0.128 Uiso 1 1 calc R U . . .
H16B H 0.425737 0.074124 0.777156 0.128 Uiso 1 1 calc R U . . .
H16C H 0.359461 0.194004 0.809766 0.128 Uiso 1 1 calc R U . . .
C55 C 0.391(3) 0.198(2) 0.9671(8) 0.094(6) Uani 0.5 1 d . . P . .
H55A H 0.288099 0.266351 0.972570 0.113 Uiso 0.5 1 calc R U P . .
H55B H 0.442373 0.180728 1.000541 0.113 Uiso 0.5 1 calc R U P . .


_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 C17 1.758(6) . ?
S1 C15 1.755(7) . ?
S1 C14 1.755(6) . ?
P2 C18 1.800(6) . ?
P2 C19 1.740(4) . ?
P2 C25 1.764(4) . ?
P1 C1 1.737(4) . ?
P1 C13 1.810(7) . ?
P1 C7 1.742(5) . ?
C31 C36 1.359(9) . ?
C31 C32 1.350(9) . ?
C31 B1 1.604(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.377(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.468(8) . ?
C19 C24 1.3900 . ?
C19 C20 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 B1 1.595(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C43 B1 1.602(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C37 B1 1.600(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.355(9) . ?
C35 C34 1.318(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.474(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.489(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.354(11) . ?
Cl2 C55 1.55(2) . ?
C34 H34 0.9300 . ?
Cl1 C55 1.69(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?

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
C15 S1 C17 104.5(3) . . ?
C14 S1 C17 101.6(3) . . ?
C14 S1 C15 104.9(4) . . ?
C19 P2 C18 101.4(3) . . ?
C19 P2 C25 102.8(2) . . ?
C25 P2 C18 96.9(3) . . ?
C1 P1 C13 100.3(3) . . ?
C1 P1 C7 103.5(3) . . ?
C7 P1 C13 100.1(3) . . ?
C36 C31 B1 123.5(6) . . ?
C32 C31 C36 115.2(6) . . ?
C32 C31 B1 120.9(6) . . ?
C31 C36 H36 119.0 . . ?
C31 C36 C35 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
P2 C18 H18A 108.9 . . ?
P2 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 P2 113.3(4) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C24 C19 P2 115.6(3) . . ?
C24 C19 C20 120.0 . . ?
C20 C19 P2 124.4(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C2 C1 P1 116.0(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 123.9(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 B1 120.7(4) . . ?
C54 C49 B1 119.2(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C48 C43 C44 120.0 . . ?
C48 C43 B1 120.1(4) . . ?
C44 C43 B1 119.9(4) . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
S1 C17 H17A 109.9 . . ?
S1 C17 H17B 109.9 . . ?
C18 C17 S1 109.0(4) . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 121.4(4) . . ?
C42 C37 B1 118.4(4) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C30 C25 P2 116.9(3) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 P2 123.1(3) . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C31 C32 H32 118.0 . . ?
C31 C32 C33 124.0(6) . . ?
C33 C32 H32 118.0 . . ?
C34 C35 C36 120.1(7) . . ?
S1 C15 H15A 108.1 . . ?
S1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 S1 116.8(6) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
S1 C14 H14A 109.4 . . ?
S1 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 S1 111.0(5) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
P1 C13 H13A 109.9 . . ?
P1 C13 H13B 109.9 . . ?
C14 C13 P1 109.1(5) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C8 C7 P1 122.4(3) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 P1 117.3(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(7) . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C49 B1 C31 110.5(5) . . ?
C49 B1 C43 103.3(5) . . ?
C49 B1 C37 114.2(5) . . ?
C43 B1 C31 113.2(5) . . ?
C37 B1 C31 103.5(5) . . ?
C37 B1 C43 112.5(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl2 C55 Cl1 113.1(12) . . ?
Cl2 C55 H55A 109.0 . . ?
Cl2 C55 H55B 109.0 . . ?
Cl1 C55 H55A 109.0 . . ?
Cl1 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C14 C13 P1 -174.5(4) . . . . ?
P2 C18 C17 S1 175.9(3) . . . . ?
P2 C19 C24 C23 -179.3(4) . . . . ?
P2 C19 C20 C21 179.2(4) . . . . ?
P2 C25 C30 C29 -179.9(4) . . . . ?
P2 C25 C26 C27 179.9(4) . . . . ?
P1 C1 C2 C3 177.7(4) . . . . ?
P1 C1 C6 C5 -177.5(4) . . . . ?
P1 C7 C8 C9 -174.3(5) . . . . ?
P1 C7 C12 C11 174.6(4) . . . . ?
C31 C36 C35 C34 -0.4(12) . . . . ?
C31 C32 C33 C34 -2.1(11) . . . . ?
C36 C31 C32 C33 -1.3(10) . . . . ?
C36 C31 B1 C49 143.2(6) . . . . ?
C36 C31 B1 C43 27.9(9) . . . . ?
C36 C31 B1 C37 -94.1(7) . . . . ?
C36 C35 C34 C33 -3.2(12) . . . . ?
C18 P2 C19 C24 -151.1(3) . . . . ?
C18 P2 C19 C20 29.7(4) . . . . ?
C18 P2 C25 C30 57.9(4) . . . . ?
C18 P2 C25 C26 -122.0(4) . . . . ?
C19 P2 C18 C17 66.7(5) . . . . ?
C19 P2 C25 C30 161.4(3) . . . . ?
C19 P2 C25 C26 -18.6(4) . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C1 P1 C13 C14 71.9(6) . . . . ?
C1 P1 C7 C8 -22.2(4) . . . . ?
C1 P1 C7 C12 163.4(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C49 B1 C31 150.8(4) . . . . ?
C50 C49 B1 C43 -87.8(5) . . . . ?
C50 C49 B1 C37 34.7(6) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C54 C49 B1 C31 -32.4(6) . . . . ?
C54 C49 B1 C43 88.9(5) . . . . ?
C54 C49 B1 C37 -148.5(4) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C43 B1 C31 34.7(6) . . . . ?
C48 C43 B1 C49 -84.9(5) . . . . ?
C48 C43 B1 C37 151.5(4) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 B1 C31 -146.5(4) . . . . ?
C44 C43 B1 C49 94.0(5) . . . . ?
C44 C43 B1 C37 -29.6(6) . . . . ?
C17 S1 C15 C16 58.4(7) . . . . ?
C17 S1 C14 C13 -174.5(5) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C37 B1 C31 -92.6(5) . . . . ?
C38 C37 B1 C49 27.5(6) . . . . ?
C38 C37 B1 C43 144.9(4) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C37 B1 C31 82.5(5) . . . . ?
C42 C37 B1 C49 -157.4(4) . . . . ?
C42 C37 B1 C43 -40.0(6) . . . . ?
C25 P2 C18 C17 171.4(5) . . . . ?
C25 P2 C19 C24 109.0(3) . . . . ?
C25 P2 C19 C20 -70.2(4) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C32 C31 C36 C35 2.6(10) . . . . ?
C32 C31 B1 C49 -44.0(8) . . . . ?
C32 C31 B1 C43 -159.3(5) . . . . ?
C32 C31 B1 C37 78.7(7) . . . . ?
C32 C33 C34 C35 4.4(12) . . . . ?
C15 S1 C17 C18 72.5(5) . . . . ?
C15 S1 C14 C13 -66.0(6) . . . . ?
C14 S1 C17 C18 -178.7(5) . . . . ?
C14 S1 C15 C16 -48.1(7) . . . . ?
C13 P1 C1 C2 -136.4(3) . . . . ?
C13 P1 C1 C6 41.2(4) . . . . ?
C13 P1 C7 C8 -125.4(4) . . . . ?
C13 P1 C7 C12 60.1(4) . . . . ?
C7 P1 C1 C2 120.5(3) . . . . ?
C7 P1 C1 C6 -61.9(4) . . . . ?
C7 P1 C13 C14 177.8(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
B1 C31 C36 C35 175.8(7) . . . . ?
B1 C31 C32 C33 -174.7(6) . . . . ?
B1 C49 C50 C51 176.7(5) . . . . ?
B1 C49 C54 C53 -176.8(5) . . . . ?
B1 C43 C48 C47 178.9(4) . . . . ?
B1 C43 C44 C45 -178.9(4) . . . . ?
B1 C37 C38 C39 175.0(5) . . . . ?
B1 C37 C42 C41 -175.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 149.7 37.4 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_9_BF4
_database_code_depnum_ccdc_archive 'CCDC 2119894'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 P2 Pt S, 0.125(C2 H4 Cl4), 2(B0.5 F2)'
_chemical_formula_sum            'C29.25 H31.50 B Cl0.50 F4 P2 Pt S'
_chemical_formula_weight         776.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H28 P2 S Pt B F4'
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.9374(6)
_cell_length_b                   10.9959(3)
_cell_length_c                   14.9555(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3443.14(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    297.05(16)
_cell_measurement_theta_max      28.1890
_cell_measurement_theta_min      2.3690
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    4.305
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1522
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 1 21 0.0376
10 2 -19 0.0678
-2 -4 -20 0.0381
-21 -11 0 0.0918
21 10 -5 0.1064
-13 14 -3 0.0532
-29 -4 -1 0.0779
10 -14 3 0.0469
-25 1 -11 0.0680
26 0 10 0.0722
12 -10 13 0.0495
7 -9 -17 0.0246
19 -1 -16 0.0661
21 -11 -4 0.0337

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8752 1.3373 20.8289 -0.0782 0.9928 0.0906
10.4537 2.2078 -19.4913 0.0716 -0.9112 -0.4056
-2.4773 -4.4453 -20.1299 0.0769 -0.9757 0.2049
-21.2559 -10.7582 0.0737 0.0045 -0.0519 0.9986
21.3782 10.0423 -4.9823 0.0141 -0.1841 -0.9828
-12.6765 13.7637 -3.4324 -0.9485 -0.0746 -0.3078
-28.6184 -3.7774 -0.6076 -0.4946 -0.0394 0.8682
10.2806 -14.3049 3.4276 0.9178 0.0721 0.3906
-25.3791 1.4665 -10.5875 -0.6986 -0.4805 0.5301
26.1067 -0.2699 9.8412 0.6573 0.4521 -0.6030
12.4354 -10.1699 13.1984 0.8107 0.5571 0.1801
7.0424 -8.5334 -16.8721 0.5010 -0.8503 0.1610
19.4748 -1.0505 -15.7802 0.4471 -0.7593 -0.4729
20.6602 -10.6408 -4.1264 0.9626 -0.2669 -0.0464

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17185
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.107
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.05(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  26.00   0.50   25.00    --    9.19 -62.00 103.00   96
  2  ω    -18.00  23.00   0.50   25.00    --  -10.29 -99.00 120.00   82
  3  ω    -24.00  21.00   0.50   25.00    --  -10.29 -99.00  90.00   90
  4  ω    -63.00 -47.50   0.50   25.00    --    9.19 -62.00 103.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0233471000
_diffrn_orient_matrix_UB_12      -0.0465201000
_diffrn_orient_matrix_UB_13      0.0035778000
_diffrn_orient_matrix_UB_21      -0.0004151000
_diffrn_orient_matrix_UB_22      0.0059718000
_diffrn_orient_matrix_UB_23      0.0472049000
_diffrn_orient_matrix_UB_31      -0.0245448000
_diffrn_orient_matrix_UB_32      -0.0443125000
_diffrn_orient_matrix_UB_33      0.0026262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3577
_reflns_number_total             4698
_reflns_odcompleteness_completeness 92.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.084
_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)+(0.0527P)²+4.7301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1137
_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
 C1C-Cl1
 1.7 with sigma of 0.02
 C1C-Cl2
 1.7 with sigma of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) Cl1(0.125) Cl2(0.125) C1C(0.125)
 H1CA(0.125) H1CB(0.125) F1(0.25) F2(0.5) F3(0.25) B1(0.25) F4(0.5) F5(0.25)
 F6(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C1C(H1CA,H1CB)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
4.c 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
Pt1 Pt 0.37138(2) 0.56410(2) 0.500000 0.04481(11) Uani 1 2 d S T P . .
S1 S 0.42372(9) 0.37650(16) 0.500000 0.0587(5) Uani 1 2 d S T P . .
P1 P 0.36664(6) 0.54399(12) 0.34857(10) 0.0478(3) Uani 1 1 d . . . . .
C1 C 0.3209(5) 0.7279(7) 0.500000 0.073(2) Uani 1 2 d S T P . .
H1A H 0.347380 0.791121 0.475790 0.109 Uiso 0.5 1 calc R U P A -1
H1B H 0.309037 0.748297 0.560140 0.109 Uiso 0.5 1 calc R U P A -1
H1C H 0.283201 0.719441 0.464070 0.109 Uiso 0.5 1 calc R U P A -1
C2 C 0.3935(3) 0.3865(5) 0.3245(4) 0.0672(15) Uani 1 1 d . . . . .
H2A H 0.369163 0.354487 0.274633 0.081 Uiso 1 1 calc R U . . .
H2B H 0.438155 0.387974 0.307218 0.081 Uiso 1 1 calc R U . . .
C3 C 0.3855(3) 0.3044(5) 0.4033(5) 0.0688(16) Uani 1 1 d . . . . .
H3A H 0.405211 0.226185 0.391411 0.083 Uiso 1 1 calc R U . . .
H3B H 0.340499 0.291332 0.415256 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2865(3) 0.5538(5) 0.3049(4) 0.0592(14) Uani 1 1 d . . . . .
C5 C 0.2368(3) 0.5004(8) 0.3493(6) 0.092(2) Uani 1 1 d . . . . .
H5 H 0.245942 0.460497 0.402613 0.111 Uiso 1 1 calc R U . . .
C6 C 0.1753(4) 0.5014(9) 0.3212(8) 0.113(3) Uani 1 1 d . . . . .
H6 H 0.143241 0.463527 0.354137 0.135 Uiso 1 1 calc R U . . .
C7 C 0.1618(4) 0.5608(10) 0.2420(9) 0.136(4) Uani 1 1 d . . . . .
H7 H 0.120710 0.556971 0.218450 0.163 Uiso 1 1 calc R U . . .
C8 C 0.2079(5) 0.6253(13) 0.1976(7) 0.150(4) Uani 1 1 d . . . . .
H8 H 0.197952 0.669737 0.146593 0.180 Uiso 1 1 calc R U . . .
C9 C 0.2712(4) 0.6227(11) 0.2312(6) 0.122(3) Uani 1 1 d . . . . .
H9 H 0.302805 0.668233 0.203101 0.146 Uiso 1 1 calc R U . . .
C10 C 0.4160(2) 0.6387(5) 0.2782(4) 0.0553(12) Uani 1 1 d . . . . .
C11 C 0.4308(3) 0.6068(8) 0.1927(5) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.414348 0.534778 0.169721 0.106 Uiso 1 1 calc R U . . .
C12 C 0.4697(4) 0.6781(9) 0.1387(6) 0.109(3) Uani 1 1 d . . . . .
H12 H 0.479291 0.654855 0.080463 0.131 Uiso 1 1 calc R U . . .
C13 C 0.4935(4) 0.7846(8) 0.1744(6) 0.104(3) Uani 1 1 d . . . . .
H13 H 0.518777 0.834848 0.139041 0.124 Uiso 1 1 calc R U . . .
C14 C 0.4808(3) 0.8174(6) 0.2600(5) 0.0791(19) Uani 1 1 d . . . . .
H14 H 0.497998 0.888492 0.283593 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4421(2) 0.7439(5) 0.3119(4) 0.0625(14) Uani 1 1 d . . . . .
H15 H 0.433609 0.766020 0.370746 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3264(7) 0.7488(17) 0.000000 0.125(4) Uani 0.25 2 d DS T P . .
Cl2 Cl 0.3922(7) 0.9866(18) 0.000000 0.126(5) Uani 0.25 2 d DS T P . .
C1C C 0.3249(14) 0.899(2) 0.000000 0.14(2) Uani 0.25 2 d DS T P . .
H1CA H 0.300263 0.923556 0.051979 0.171 Uiso 0.125 1 calc R U P . .
H1CB H 0.300263 0.923556 -0.051979 0.171 Uiso 0.125 1 calc R U P . .
F1 F 0.3902(12) 0.270(3) 0.000000 0.208(11) Uani 0.5 2 d S T P . .
F2 F 0.3395(10) 0.3852(16) 0.0718(13) 0.222(9) Uani 0.5 1 d . . P . .
F3 F 0.4200(12) 0.4546(17) 0.000000 0.154(7) Uani 0.5 2 d S T P . .
B1 B 0.3654(14) 0.384(3) 0.000000 0.083(8) Uani 0.5 2 d S T P . .
F4 F 0.4633(10) 1.0303(18) 0.4328(12) 0.202(8) Uani 0.5 1 d . . P . .
F5 F 0.5034(15) 0.8843(14) 0.500000 0.144(7) Uani 0.5 2 d S T P . .
F6 F 0.4502(16) 0.941(5) 0.500000 0.252(18) Uani 0.5 2 d S T P . .
B2 B 0.500000 1.000000 0.500000 0.065(3) Uani 1 4 d S T P . .


_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
Pt1 S1 2.3359(17) . ?
Pt1 P1 2.2776(15) 6_556 ?
Pt1 P1 2.2776(15) . ?
Pt1 C1 2.087(7) . ?
S1 C3 1.833(6) . ?
S1 C3 1.833(6) 6_556 ?
P1 C2 1.856(6) . ?
P1 C4 1.804(6) . ?
P1 C10 1.806(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.494(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.366(9) . ?
C4 C9 1.375(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.418(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(9) . ?
C10 C15 1.375(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(8) . ?
C15 H15 0.9300 . ?
Cl1 C1C 1.656(19) . ?
Cl2 C1C 1.706(19) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
F1 B1 1.35(4) . ?
F2 B1 1.203(18) . ?
F3 B1 1.38(3) . ?
F4 F4 1.67(4) 2_675 ?
F4 F5 1.54(2) 5_676 ?
F4 F6 1.43(3) . ?
F4 B2 1.307(13) . ?
F5 F6 1.28(4) . ?
F5 B2 1.275(15) . ?
F6 B2 1.23(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 S1 86.26(3) . . ?
P1 Pt1 S1 86.26(3) 6_556 . ?
P1 Pt1 P1 167.78(7) 6_556 . ?
C1 Pt1 S1 177.6(3) . . ?
C1 Pt1 P1 93.54(4) . . ?
C1 Pt1 P1 93.54(4) . 6_556 ?
C3 S1 Pt1 100.22(19) 6_556 . ?
C3 S1 Pt1 100.22(19) . . ?
C3 S1 C3 104.2(4) 6_556 . ?
C2 P1 Pt1 105.7(2) . . ?
C4 P1 Pt1 113.3(2) . . ?
C4 P1 C2 105.5(3) . . ?
C4 P1 C10 106.7(3) . . ?
C10 P1 Pt1 119.90(19) . . ?
C10 P1 C2 104.6(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.2 . . ?
P1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 P1 112.2(4) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
S1 C3 H3A 110.1 . . ?
S1 C3 H3B 110.1 . . ?
C2 C3 S1 108.2(4) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 P1 120.4(5) . . ?
C5 C4 C9 116.7(6) . . ?
C9 C4 P1 122.7(5) . . ?
C4 C5 H5 117.6 . . ?
C6 C5 C4 124.7(8) . . ?
C6 C5 H5 117.6 . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.6(9) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(9) . . ?
C9 C8 H8 120.7 . . ?
C4 C9 C8 120.8(8) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 P1 122.0(5) . . ?
C11 C10 C15 118.1(6) . . ?
C15 C10 P1 119.9(4) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(7) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(8) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 121.3(6) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
Cl1 C1C Cl2 123(2) . . ?
Cl1 C1C H1CA 106.5 . . ?
Cl1 C1C H1CB 106.5 . . ?
Cl2 C1C H1CA 106.5 . . ?
Cl2 C1C H1CB 106.5 . . ?
H1CA C1C H1CB 106.5 . . ?
F1 B1 F3 102(3) . . ?
F2 B1 F1 101(2) . . ?
F2 B1 F1 101(2) 6 . ?
F2 B1 F2 126(3) 6 . ?
F2 B1 F3 111.4(15) 6 . ?
F2 B1 F3 111.4(15) . . ?
F5 F4 F4 80.1(14) 5_676 2_675 ?
F6 F4 F4 84.4(18) . 2_675 ?
F6 F4 F5 92.8(14) . 5_676 ?
B2 F4 F4 50.2(9) . 2_675 ?
B2 F4 F5 52.4(8) . 5_676 ?
B2 F4 F6 53.0(10) . . ?
F4 F5 F4 81.3(18) 5_676 2_675 ?
F6 F5 F4 95.6(17) . 5_676 ?
F6 F5 F4 95.6(17) . 2_675 ?
B2 F5 F4 54.3(8) . 5_676 ?
B2 F5 F4 54.3(8) . 2_675 ?
B2 F5 F6 57.6(16) . . ?
F4 F6 F4 89(3) . 6_556 ?
F5 F6 F4 99.7(16) . 6_556 ?
F5 F6 F4 99.7(16) . . ?
B2 F6 F4 58.3(12) . 6_556 ?
B2 F6 F4 58.3(12) . . ?
B2 F6 F5 61.2(14) . . ?
F4 B2 F4 100.4(19) 5_676 2_675 ?
F4 B2 F4 100.4(19) . 6_556 ?
F4 B2 F4 79.6(19) 5_676 6_556 ?
F4 B2 F4 79.6(19) . 2_675 ?
F4 B2 F4 180.0 6_556 2_675 ?
F4 B2 F4 180.0 . 5_676 ?
F5 B2 F4 106.7(9) . 6_556 ?
F5 B2 F4 73.3(9) . 2_675 ?
F5 B2 F4 73.3(9) 5_676 6_556 ?
F5 B2 F4 73.3(9) 5_676 . ?
F5 B2 F4 106.7(9) . . ?
F5 B2 F4 73.3(9) . 5_676 ?
F5 B2 F4 106.7(9) 5_676 2_675 ?
F5 B2 F4 106.7(9) 5_676 5_676 ?
F5 B2 F5 180.0 5_676 . ?
F6 B2 F4 68.7(12) . 6_556 ?
F6 B2 F4 68.7(12) 5_676 2_675 ?
F6 B2 F4 68.7(12) 5_676 5_676 ?
F6 B2 F4 111.3(12) . 2_675 ?
F6 B2 F4 111.3(12) 5_676 6_556 ?
F6 B2 F4 111.3(12) . 5_676 ?
F6 B2 F4 68.7(12) . . ?
F6 B2 F4 111.3(12) 5_676 . ?
F6 B2 F5 119(2) . 5_676 ?
F6 B2 F5 61(2) 5_676 5_676 ?
F6 B2 F5 119(2) 5_676 . ?
F6 B2 F5 61(2) . . ?
F6 B2 F6 180.0 . 5_676 ?

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
Pt1 S1 C3 C2 55.0(4) . . . . ?
Pt1 P1 C2 C3 22.7(5) . . . . ?
Pt1 P1 C4 C5 -39.9(6) . . . . ?
Pt1 P1 C4 C9 134.3(7) . . . . ?
Pt1 P1 C10 C11 158.6(5) . . . . ?
Pt1 P1 C10 C15 -18.5(5) . . . . ?
P1 C2 C3 S1 -52.0(5) . . . . ?
P1 C4 C5 C6 -179.1(8) . . . . ?
P1 C4 C9 C8 178.3(8) . . . . ?
P1 C10 C11 C12 -178.9(6) . . . . ?
P1 C10 C15 C14 179.1(5) . . . . ?
C2 P1 C4 C5 75.2(6) . . . . ?
C2 P1 C4 C9 -110.6(7) . . . . ?
C2 P1 C10 C11 40.5(6) . . . . ?
C2 P1 C10 C15 -136.6(5) . . . . ?
C3 S1 C3 C2 158.4(3) 6_556 . . . ?
C4 P1 C2 C3 -97.5(5) . . . . ?
C4 P1 C10 C11 -71.0(6) . . . . ?
C4 P1 C10 C15 111.9(5) . . . . ?
C4 C5 C6 C7 0.0(15) . . . . ?
C5 C4 C9 C8 -7.4(14) . . . . ?
C5 C6 C7 C8 -5.6(17) . . . . ?
C6 C7 C8 C9 4.5(19) . . . . ?
C7 C8 C9 C4 2.2(18) . . . . ?
C9 C4 C5 C6 6.4(13) . . . . ?
C10 P1 C2 C3 150.2(4) . . . . ?
C10 P1 C4 C5 -173.9(6) . . . . ?
C10 P1 C4 C9 0.3(8) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C10 C15 C14 1.9(9) . . . . ?
C11 C12 C13 C14 1.6(12) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C13 C14 C15 C10 -0.4(10) . . . . ?
C15 C10 C11 C12 -1.7(11) . . . . ?
F4 F4 F6 F4 95.5(16) 2_675 . . 6_556 ?
F4 F4 F6 F5 -4.1(16) 2_675 . . . ?
F4 F4 F6 B2 43.0(11) 2_675 . . . ?
F4 F4 B2 F4 180.000(6) 2_675 . . 6_556 ?
F4 F4 B2 F5 111.1(13) 2_675 . . 5_676 ?
F4 F4 B2 F5 -68.9(13) 2_675 . . . ?
F4 F4 B2 F6 -118(2) 2_675 . . . ?
F4 F4 B2 F6 62(2) 2_675 . . 5_676 ?
F4 F5 F6 F4 86.2(16) 5_676 . . . ?
F4 F5 F6 F4 -4.5(17) 5_676 . . 6_556 ?
F4 F5 F6 F4 -86.2(16) 2_675 . . 6_556 ?
F4 F5 F6 F4 4.5(17) 2_675 . . . ?
F4 F5 F6 B2 -40.9(9) 2_675 . . . ?
F4 F5 F6 B2 40.9(9) 5_676 . . . ?
F4 F5 B2 F4 180.000(10) 5_676 . . . ?
F4 F5 B2 F4 107(2) 5_676 . . 2_675 ?
F4 F5 B2 F4 180.000(10) 2_675 . . 6_556 ?
F4 F5 B2 F4 73(2) 2_675 . . . ?
F4 F5 B2 F4 -107(2) 2_675 . . 5_676 ?
F4 F5 B2 F4 -73(2) 5_676 . . 6_556 ?
F4 F5 B2 F6 126.7(10) 2_675 . . . ?
F4 F5 B2 F6 -53.3(10) 2_675 . . 5_676 ?
F4 F5 B2 F6 53.3(10) 5_676 . . 5_676 ?
F4 F5 B2 F6 -126.7(10) 5_676 . . . ?
F4 F6 B2 F4 -111(3) 6_556 . . . ?
F4 F6 B2 F4 -69(3) . . . 2_675 ?
F4 F6 B2 F4 111(3) . . . 6_556 ?
F4 F6 B2 F4 180.000(3) . . . 5_676 ?
F4 F6 B2 F4 69(3) 6_556 . . 5_676 ?
F4 F6 B2 F4 180.000(2) 6_556 . . 2_675 ?
F4 F6 B2 F5 -55.6(13) 6_556 . . 5_676 ?
F4 F6 B2 F5 55.6(13) . . . 5_676 ?
F4 F6 B2 F5 -124.4(13) . . . . ?
F4 F6 B2 F5 124.4(13) 6_556 . . . ?
F5 F4 F6 F4 16(2) 5_676 . . 6_556 ?
F5 F4 F6 F5 -83.9(19) 5_676 . . . ?
F5 F4 F6 B2 -36.7(15) 5_676 . . . ?
F5 F4 B2 F4 -111.1(13) 5_676 . . 2_675 ?
F5 F4 B2 F4 68.9(13) 5_676 . . 6_556 ?
F5 F4 B2 F5 180.002(11) 5_676 . . . ?
F5 F4 B2 F6 -49(2) 5_676 . . 5_676 ?
F5 F4 B2 F6 131(2) 5_676 . . . ?
F5 F6 B2 F4 124.4(13) . . . . ?
F5 F6 B2 F4 -55.6(13) . . . 5_676 ?
F5 F6 B2 F4 -124.4(13) . . . 6_556 ?
F5 F6 B2 F4 55.6(13) . . . 2_675 ?
F5 F6 B2 F5 180.0 . . . 5_676 ?
F6 F4 B2 F4 -62(2) . . . 6_556 ?
F6 F4 B2 F4 118(2) . . . 2_675 ?
F6 F4 B2 F5 -131(2) . . . 5_676 ?
F6 F4 B2 F5 49(2) . . . . ?
F6 F4 B2 F6 180.000(2) . . . 5_676 ?
F6 F5 B2 F4 53.3(10) . . . 6_556 ?
F6 F5 B2 F4 -53.3(10) . . . . ?
F6 F5 B2 F4 -126.7(10) . . . 2_675 ?
F6 F5 B2 F4 126.7(10) . . . 5_676 ?
F6 F5 B2 F6 180.0 . . . 5_676 ?
B2 F4 F6 F4 52.5(13) . . . 6_556 ?
B2 F4 F6 F5 -47.1(10) . . . . ?
B2 F5 F6 F4 45.4(14) . . . . ?
B2 F5 F6 F4 -45.4(14) . . . 6_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.896
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2119893'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cl O P2 Rh S'
_chemical_formula_sum            'C28 H28 Cl O P2 Rh S'
_chemical_formula_weight         612.86
_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'
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'
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           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                   10.4581(2)
_cell_length_b                   14.2792(3)
_cell_length_c                   17.4031(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2598.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20844
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      32.3820
_cell_measurement_theta_min      2.2710
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0262
0 1 1 0.0188
-1 0 0 0.2831
1 0 0 0.2474
0 12 -20 0.0262
0 -12 20 0.0244
0 -2 -24 0.0188
1 20 3 0.0112
0 -20 -1 0.0243

_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  60.00   0.50   30.00    --   -9.62   5.00  50.00   82
  2  ω    -83.00  11.00   0.50   30.00    --   -9.62  -5.00-126.00  188
  3  ω     16.00  41.00   0.50   30.00    --    8.37 -99.00-180.00   50
  4  ω    -66.00   5.00   0.50   30.00    --    8.37 -19.00 150.00  142
  5  ω    -23.00  23.00   0.50   30.00    --   -9.62 -99.00 120.00   92
  6  ω     -6.00  23.00   0.50   30.00    --   -9.62 -99.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4411
_reflns_number_total             4575
_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.044
_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)+(0.0253P)²+0.7503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C13(H13A,H13B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C24(H24), C22(H22), C12(H12), C20(H20), C5(H5), C8(H8), C4(H4),
 C28(H28), C25(H25), C21(H21), C10(H10), C18(H18), C2(H2), C19(H19), C27(H27),
 C9(H9), C26(H26), C11(H11), C3(H3)
;
_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 0.68666(2) 0.68734(2) 0.56303(2) 0.01369(7) Uani 1 1 d . . . . .
S1 S 0.62875(8) 0.78241(5) 0.47494(5) 0.01732(18) Uani 1 1 d . . . . .
Cl1 Cl 0.77907(8) 0.58604(6) 0.65546(5) 0.0254(2) Uani 1 1 d . . . . .
P2 P 0.65513(7) 0.81356(6) 0.64421(5) 0.01559(17) Uani 1 1 d . . . . .
P1 P 0.65067(7) 0.57399(6) 0.47064(5) 0.01493(18) Uani 1 1 d . . . . .
O1 O 0.7290(2) 0.82861(17) 0.42902(15) 0.0271(6) Uani 1 1 d . . . . .
C17 C 0.5163(3) 0.8042(2) 0.70801(18) 0.0181(7) Uani 1 1 d . . . . .
C14 C 0.5241(3) 0.7233(2) 0.4087(2) 0.0240(8) Uani 1 1 d . . . . .
H14A H 0.443225 0.705034 0.434116 0.029 Uiso 1 1 calc R U . . .
H14B H 0.504175 0.763773 0.364085 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7947(3) 0.4734(3) 0.3594(2) 0.0243(8) Uani 1 1 d . . . . .
H6 H 0.752752 0.509700 0.321265 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7758(3) 0.8604(2) 0.7093(2) 0.0192(7) Uani 1 1 d . . . . .
C24 C 0.8106(3) 0.9554(2) 0.7119(2) 0.0253(8) Uani 1 1 d . . . . .
H24 H 0.770644 0.999104 0.678499 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5144(3) 0.4964(2) 0.4900(2) 0.0179(7) Uani 1 1 d . . . . .
C22 C 0.4280(3) 0.7334(3) 0.6971(2) 0.0282(8) Uani 1 1 d . . . . .
H22 H 0.442374 0.687268 0.658687 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7687(3) 0.4895(2) 0.4364(2) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.4380(4) 0.5113(3) 0.5532(3) 0.0341(10) Uani 1 1 d . . . . .
H12 H 0.458075 0.560144 0.588156 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6090(3) 0.9126(2) 0.5820(2) 0.0223(8) Uani 1 1 d . . . . .
H16A H 0.557316 0.958259 0.611448 0.027 Uiso 1 1 calc R U . . .
H16B H 0.686359 0.944919 0.562629 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2965(3) 0.7961(3) 0.7975(2) 0.0315(9) Uani 1 1 d . . . . .
H20 H 0.220939 0.793642 0.827766 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8808(3) 0.4050(3) 0.3376(2) 0.0302(9) Uani 1 1 d . . . . .
H5 H 0.897613 0.394767 0.284628 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4830(4) 0.4246(3) 0.4406(2) 0.0363(9) Uani 1 1 d . . . . .
H8 H 0.535083 0.412959 0.396912 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9423(4) 0.3516(3) 0.3920(3) 0.0322(9) Uani 1 1 d . . . . .
H4 H 1.000942 0.304307 0.376784 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8331(3) 0.7983(3) 0.7596(2) 0.0251(8) Uani 1 1 d . . . . .
H28 H 0.809370 0.734125 0.758846 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9034(3) 0.9853(3) 0.7635(2) 0.0312(9) Uani 1 1 d . . . . .
H25 H 0.927498 1.049413 0.764737 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5990(3) 0.6372(2) 0.3836(2) 0.0206(8) Uani 1 1 d . . . . .
H13A H 0.674341 0.656194 0.352911 0.025 Uiso 1 1 calc R U . . .
H13B H 0.544434 0.596232 0.351462 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5316(3) 0.8741(2) 0.5151(2) 0.0233(8) Uani 1 1 d . . . . .
H15A H 0.515103 0.923616 0.476546 0.028 Uiso 1 1 calc R U . . .
H15B H 0.448705 0.848967 0.533263 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3178(4) 0.7295(3) 0.7423(2) 0.0342(9) Uani 1 1 d . . . . .
H21 H 0.257420 0.680648 0.734691 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3019(3) 0.3837(3) 0.5174(3) 0.0339(9) Uani 1 1 d . . . . .
H10 H 0.230519 0.344372 0.527324 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4934(4) 0.8701(3) 0.7648(2) 0.0304(9) Uani 1 1 d . . . . .
H18 H 0.553969 0.918563 0.773249 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8313(3) 0.4361(2) 0.4916(2) 0.0249(8) Uani 1 1 d . . . . .
H2 H 0.814735 0.446678 0.544606 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3844(4) 0.8666(3) 0.8094(3) 0.0353(10) Uani 1 1 d . . . . .
H19 H 0.369982 0.912513 0.847967 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9253(3) 0.8293(3) 0.8114(2) 0.0303(9) Uani 1 1 d . . . . .
H27 H 0.964219 0.786316 0.845856 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3773(4) 0.3694(3) 0.4536(3) 0.0428(11) Uani 1 1 d . . . . .
H9 H 0.356141 0.321121 0.418276 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9604(3) 0.9231(3) 0.8125(2) 0.0330(9) Uani 1 1 d . . . . .
H26 H 1.024018 0.944126 0.847463 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3314(4) 0.4551(3) 0.5661(3) 0.0407(10) Uani 1 1 d . . . . .
H11 H 0.278578 0.466775 0.609424 0.049 Uiso 1 1 calc R U . . .
C3 C 0.9175(4) 0.3676(3) 0.4698(3) 0.0313(9) Uani 1 1 d . . . . .
H3 H 0.960040 0.331416 0.507782 0.038 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
Rh1 S1 2.1354(9) . ?
Rh1 Cl1 2.3693(9) . ?
Rh1 P2 2.3136(9) . ?
Rh1 P1 2.3123(9) . ?
S1 O1 1.474(2) . ?
S1 C14 1.800(3) . ?
S1 C15 1.799(3) . ?
P2 C17 1.833(3) . ?
P2 C23 1.823(3) . ?
P2 C16 1.846(3) . ?
P1 C7 1.837(3) . ?
P1 C1 1.826(3) . ?
P1 C13 1.845(3) . ?
C17 C22 1.382(5) . ?
C17 C18 1.385(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.520(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.386(5) . ?
C6 C5 1.382(5) . ?
C23 C24 1.404(5) . ?
C23 C28 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(5) . ?
C7 C12 1.375(5) . ?
C7 C8 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(5) . ?
C1 C2 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.520(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(6) . ?
C20 C19 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.398(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.377(6) . ?
C10 C11 1.361(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(5) . ?
C19 H19 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.389(6) . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Rh1 Cl1 172.39(3) . . ?
S1 Rh1 P2 84.42(3) . . ?
S1 Rh1 P1 84.24(3) . . ?
P2 Rh1 Cl1 96.84(3) . . ?
P1 Rh1 Cl1 96.38(3) . . ?
P1 Rh1 P2 161.20(3) . . ?
O1 S1 Rh1 118.16(11) . . ?
O1 S1 C14 107.15(17) . . ?
O1 S1 C15 106.67(16) . . ?
C14 S1 Rh1 109.51(12) . . ?
C15 S1 Rh1 110.11(12) . . ?
C15 S1 C14 104.33(16) . . ?
C17 P2 Rh1 115.23(11) . . ?
C17 P2 C16 101.78(15) . . ?
C23 P2 Rh1 124.51(11) . . ?
C23 P2 C17 101.48(15) . . ?
C23 P2 C16 105.31(16) . . ?
C16 P2 Rh1 106.02(11) . . ?
C7 P1 Rh1 114.88(12) . . ?
C7 P1 C13 102.62(15) . . ?
C1 P1 Rh1 125.39(11) . . ?
C1 P1 C7 100.74(14) . . ?
C1 P1 C13 104.69(17) . . ?
C13 P1 Rh1 106.03(11) . . ?
C22 C17 P2 119.9(3) . . ?
C22 C17 C18 118.7(3) . . ?
C18 C17 P2 121.3(3) . . ?
S1 C14 H14A 110.9 . . ?
S1 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C13 C14 S1 104.5(2) . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C1 120.7(3) . . ?
C24 C23 P2 123.6(3) . . ?
C28 C23 P2 117.3(3) . . ?
C28 C23 C24 119.1(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C12 C7 P1 120.3(3) . . ?
C12 C7 C8 118.4(3) . . ?
C8 C7 P1 121.3(3) . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C6 C1 P1 123.9(3) . . ?
C6 C1 C2 119.0(3) . . ?
C2 C1 P1 117.1(3) . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
P2 C16 H16A 110.1 . . ?
P2 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C15 C16 P2 108.1(2) . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C23 C28 H28 119.8 . . ?
C23 C28 C27 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
P1 C13 H13A 110.1 . . ?
P1 C13 H13B 110.1 . . ?
C14 C13 P1 108.1(2) . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
S1 C15 H15A 110.7 . . ?
S1 C15 H15B 110.7 . . ?
C16 C15 S1 105.1(2) . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?

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 S1 C14 C13 -53.9(2) . . . . ?
Rh1 S1 C15 C16 51.9(3) . . . . ?
Rh1 P2 C17 C22 -10.3(3) . . . . ?
Rh1 P2 C17 C18 173.4(3) . . . . ?
Rh1 P2 C23 C24 127.9(3) . . . . ?
Rh1 P2 C23 C28 -53.7(3) . . . . ?
Rh1 P2 C16 C15 33.8(2) . . . . ?
Rh1 P1 C7 C12 3.7(3) . . . . ?
Rh1 P1 C7 C8 -178.8(3) . . . . ?
Rh1 P1 C1 C6 -129.9(3) . . . . ?
Rh1 P1 C1 C2 53.0(3) . . . . ?
Rh1 P1 C13 C14 -32.9(2) . . . . ?
S1 C14 C13 P1 53.1(3) . . . . ?
P2 C17 C22 C21 -175.8(3) . . . . ?
P2 C17 C18 C19 175.5(3) . . . . ?
P2 C23 C24 C25 179.8(3) . . . . ?
P2 C23 C28 C27 -179.5(3) . . . . ?
P2 C16 C15 S1 -52.5(3) . . . . ?
P1 C7 C12 C11 177.2(3) . . . . ?
P1 C7 C8 C9 -177.0(3) . . . . ?
P1 C1 C2 C3 176.9(3) . . . . ?
O1 S1 C14 C13 75.4(3) . . . . ?
O1 S1 C15 C16 -77.5(3) . . . . ?
C17 P2 C23 C24 -100.2(3) . . . . ?
C17 P2 C23 C28 78.2(3) . . . . ?
C17 P2 C16 C15 -87.0(3) . . . . ?
C17 C22 C21 C20 0.2(6) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C14 S1 C15 C16 169.3(2) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C23 P2 C17 C22 -147.6(3) . . . . ?
C23 P2 C17 C18 36.1(3) . . . . ?
C23 P2 C16 C15 167.4(2) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C23 C28 C27 C26 -0.1(5) . . . . ?
C24 C23 C28 C27 -1.0(5) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C7 P1 C1 C6 98.8(3) . . . . ?
C7 P1 C1 C2 -78.3(3) . . . . ?
C7 P1 C13 C14 88.0(2) . . . . ?
C7 C12 C11 C10 1.1(7) . . . . ?
C7 C8 C9 C10 -1.4(7) . . . . ?
C22 C17 C18 C19 -0.8(6) . . . . ?
C1 P1 C7 C12 141.2(3) . . . . ?
C1 P1 C7 C8 -41.3(3) . . . . ?
C1 P1 C13 C14 -167.2(2) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C16 P2 C17 C22 103.9(3) . . . . ?
C16 P2 C17 C18 -72.4(3) . . . . ?
C16 P2 C23 C24 5.5(3) . . . . ?
C16 P2 C23 C28 -176.0(3) . . . . ?
C5 C6 C1 P1 -176.7(3) . . . . ?
C5 C6 C1 C2 0.3(5) . . . . ?
C5 C4 C3 C2 0.5(6) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
C28 C23 C24 C25 1.4(5) . . . . ?
C28 C27 C26 C25 0.7(5) . . . . ?
C13 P1 C7 C12 -110.9(3) . . . . ?
C13 P1 C7 C8 66.6(3) . . . . ?
C13 P1 C1 C6 -7.4(3) . . . . ?
C13 P1 C1 C2 175.5(3) . . . . ?
C15 S1 C14 C13 -171.8(2) . . . . ?
C21 C20 C19 C18 0.5(6) . . . . ?
C18 C17 C22 C21 0.6(6) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C11 C10 C9 C8 2.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_5a_BPh4
_database_code_depnum_ccdc_archive 'CCDC 2119888'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 Cl P2 Rh S, C24 H20 B'
_chemical_formula_sum            'C54 H53 B Cl P2 Rh S'
_chemical_formula_weight         945.13
_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'
Cl Cl 0.1484 0.1585 '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'
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      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                   10.9915(4)
_cell_length_b                   34.1432(10)
_cell_length_c                   12.5533(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.760(3)
_cell_angle_gamma                90
_cell_volume                     4642.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11434
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.9600
_cell_measurement_theta_min      2.0220
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -42 0 0.0379
8 41 -2 0.0349
-4 -6 17 0.0436
3 -1 -18 0.0462
13 -25 -1 0.0262
-13 25 1 0.0262
-13 -18 -4 0.0293
4 -46 -4 0.0369
5 -15 15 0.0437

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36105
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  36.00   0.50  305.00    --    5.38 -98.00-113.00   60
  2  ω    -24.00   1.00   0.50  305.00    --   -6.63 -98.00-113.00   50
  3  ω    -36.00  -9.00   0.50  305.00    --   -6.63  98.00  -5.00   54
  4  ω    -21.00  39.00   0.50  305.00    --    5.38 -99.00-180.00  120
  5  ω     11.00  80.00   0.50  305.00    --    5.38  19.00-120.00  138
  6  ω    -18.00  26.00   0.50  305.00    --   -6.63 -99.00  30.00   88
  7  ω    -22.00  18.00   0.50  305.00    --   -6.63 -99.00 120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_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                6584
_reflns_number_total             8148
_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       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      1.305
_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)+(0.0346P)²+47.4782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2204
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C18(H18A,H18B), C17(H17A,H17B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C32(H32), C54(H54), C36(H36), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C28(H28), C26(H26), C46(H46), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6),
  C48(H48), C44(H44), C40(H40), C27(H27), C39(H39), C50(H50), C20(H20),
 C45(H45), C53(H53), C41(H41), C52(H52), C33(H33), C21(H21), C47(H47), C38(H38),
  C22(H22), C51(H51), C24(H24), C29(H29), C30(H30), C23(H23), C35(H35), C34(H34)
1.c Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C1(C2,C3,C4,C5,C6)
1.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.55744(7) 0.33714(2) 0.29302(6) 0.0277(2) Uani 1 1 d . . . . .
S1 S 0.5745(2) 0.39816(7) 0.32587(17) 0.0292(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5389(2) 0.27011(7) 0.25513(18) 0.0354(5) Uani 1 1 d . . . . .
P2 P 0.5901(2) 0.35306(7) 0.12294(18) 0.0276(5) Uani 1 1 d . . . . .
P1 P 0.4830(2) 0.33303(7) 0.45335(18) 0.0305(5) Uani 1 1 d . . . . .
C19 C 0.4578(7) 0.3382(3) 0.0202(6) 0.0251(18) Uani 1 1 d . . . . .
C31 C 0.1652(8) 0.5662(3) 0.2352(7) 0.032(2) Uani 1 1 d . . . . .
C37 C 0.4009(7) 0.5411(3) 0.2486(7) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.7274(7) 0.3368(3) 0.0733(7) 0.0298(19) Uani 1 1 d . . . . .
C42 C 0.4696(8) 0.5205(3) 0.3351(8) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.430236 0.500304 0.368799 0.043 Uiso 1 1 calc R U . . .
C49 C 0.2412(8) 0.5273(3) 0.0670(8) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.0356(8) 0.5609(3) 0.2166(9) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.001133 0.538085 0.180177 0.056 Uiso 1 1 calc R U . . .
C54 C 0.1406(8) 0.5402(3) -0.0084(8) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.078790 0.555383 0.016682 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2052(9) 0.6011(3) 0.2864(7) 0.040(2) Uani 1 1 d . . . . .
H36 H 0.291146 0.606521 0.298243 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5728(5) 0.30697(17) 0.5669(4) 0.033(2) Uani 1 1 d G . . . .
C8 C 0.6541(6) 0.27828(18) 0.5436(4) 0.038(2) Uani 1 1 d G . . . .
H8 H 0.654554 0.270801 0.470788 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7348(6) 0.26055(17) 0.6269(5) 0.045(3) Uani 1 1 d G . . . .
H9 H 0.790381 0.240945 0.611011 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7341(6) 0.27150(19) 0.7335(4) 0.048(3) Uani 1 1 d G . . . .
H10 H 0.789275 0.259374 0.790384 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6528(6) 0.30018(19) 0.7567(3) 0.046(3) Uani 1 1 d G . . . .
H11 H 0.652342 0.307659 0.829534 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5721(6) 0.31791(17) 0.6734(5) 0.042(2) Uani 1 1 d G . . . .
H12 H 0.516513 0.337516 0.689312 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9409(9) 0.3107(3) 0.0040(9) 0.049(3) Uani 1 1 d . . . . .
H28 H 1.013658 0.301801 -0.019745 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7809(9) 0.3587(3) -0.0005(8) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.744314 0.382692 -0.027548 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1404(9) 0.4197(3) 0.3396(9) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.118060 0.396064 0.371465 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3216(4) 0.3177(2) 0.4428(5) 0.037(2) Uani 1 1 d G . . . .
C2 C 0.2467(6) 0.3202(2) 0.3420(5) 0.052(3) Uani 1 1 d G . . . .
H2 H 0.281247 0.327365 0.280384 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1213(6) 0.3121(2) 0.3314(6) 0.069(4) Uani 1 1 d G . . . .
H3 H 0.070095 0.313775 0.262508 0.083 Uiso 1 1 calc R U . . .
C4 C 0.0707(5) 0.3016(2) 0.4216(8) 0.079(5) Uani 1 1 d G . . . .
H4 H -0.015010 0.296085 0.414309 0.095 Uiso 1 1 calc R U . . .
C5 C 0.1456(7) 0.2992(2) 0.5224(7) 0.071(4) Uani 1 1 d G . . . .
H5 H 0.111037 0.291984 0.583987 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2710(7) 0.3072(2) 0.5330(5) 0.059(3) Uani 1 1 d G . . . .
H6 H 0.322191 0.305573 0.601866 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4703(10) 0.4141(3) 0.4145(8) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.493967 0.440383 0.444194 0.047 Uiso 1 1 calc R U . . .
H14B H 0.384504 0.415238 0.374778 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2042(9) 0.4539(3) 0.1928(10) 0.046(3) Uani 1 1 d . . . . .
H48 H 0.223346 0.453428 0.121789 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1819(9) 0.4883(3) 0.3504(9) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.184887 0.511726 0.391454 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2139(8) 0.4897(3) 0.2486(8) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.6506(8) 0.5584(3) 0.3288(8) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.734814 0.564223 0.355380 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8877(9) 0.3455(3) -0.0346(9) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.923947 0.360525 -0.084594 0.055 Uiso 1 1 calc R U . . .
C39 C 0.5864(8) 0.5799(3) 0.2462(8) 0.039(2) Uani 1 1 d . . . . .
H39 H 0.626031 0.600737 0.215413 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3297(8) 0.5057(3) 0.0206(8) 0.036(2) Uani 1 1 d . . . . .
H50 H 0.401821 0.496710 0.066828 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4812(9) 0.3843(3) 0.5036(7) 0.037(2) Uani 1 1 d . . . . .
H13A H 0.410874 0.387483 0.542816 0.045 Uiso 1 1 calc R U . . .
H13B H 0.558072 0.389245 0.555484 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3514(9) 0.3602(3) 0.0075(8) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.348818 0.383741 0.047382 0.052 Uiso 1 1 calc R U . . .
C45 C 0.1453(9) 0.4537(3) 0.3953(10) 0.052(3) Uani 1 1 d . . . . .
H45 H 0.123632 0.454059 0.465449 0.063 Uiso 1 1 calc R U . . .
C53 C 0.1267(8) 0.5320(3) -0.1176(8) 0.041(2) Uani 1 1 d . . . . .
H53 H 0.056580 0.541493 -0.165459 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5929(8) 0.5285(3) 0.3732(8) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.637442 0.513250 0.430111 0.045 Uiso 1 1 calc R U . . .
C52 C 0.2154(9) 0.5098(3) -0.1578(9) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.205848 0.503595 -0.232531 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0419(11) 0.5885(4) 0.2506(10) 0.056(3) Uani 1 1 d . . . . .
H33 H -0.128332 0.583823 0.236883 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2474(9) 0.3478(4) -0.0640(9) 0.051(3) Uani 1 1 d . . . . .
H21 H 0.173850 0.362918 -0.072445 0.062 Uiso 1 1 calc R U . . .
C47 C 0.1682(9) 0.4193(3) 0.2359(10) 0.049(3) Uani 1 1 d . . . . .
H47 H 0.162584 0.395741 0.195074 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5950(8) 0.4074(3) 0.1170(8) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.682112 0.415941 0.124444 0.041 Uiso 1 1 calc R U . . .
H18B H 0.551660 0.416151 0.045397 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4635(8) 0.5714(3) 0.2069(7) 0.032(2) Uani 1 1 d . . . . .
H38 H 0.420471 0.586814 0.149575 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2507(10) 0.3137(4) -0.1229(8) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.180860 0.305434 -0.173244 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5364(8) 0.4269(3) 0.2042(7) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.445752 0.428268 0.181666 0.041 Uiso 1 1 calc R U . . .
H17B H 0.568450 0.453939 0.216984 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3164(9) 0.4972(3) -0.0872(9) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.378107 0.482254 -0.113452 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4607(9) 0.3040(3) -0.0360(8) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.533563 0.288470 -0.026513 0.049 Uiso 1 1 calc R U . . .
B1 B 0.2543(9) 0.5316(3) 0.1977(9) 0.033(2) Uani 1 1 d . . . . .
C29 C 0.8891(9) 0.2888(3) 0.0768(10) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.925587 0.264564 0.102390 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7831(10) 0.3020(3) 0.1130(10) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.749036 0.287253 0.164927 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3569(10) 0.2921(3) -0.1067(8) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.359528 0.268221 -0.145108 0.059 Uiso 1 1 calc R U . . .
C35 C 0.1269(11) 0.6285(3) 0.3216(9) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.159402 0.651619 0.357999 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0003(11) 0.6215(4) 0.3023(11) 0.062(4) Uani 1 1 d . . . . .
H34 H -0.055272 0.639786 0.325140 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7191(10) 0.4168(3) 0.3967(9) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.723034 0.445309 0.383947 0.063 Uiso 1 1 calc R U . . .
H15B H 0.722999 0.412598 0.475226 0.063 Uiso 1 1 calc R U . . .
C16 C 0.8291(10) 0.3973(5) 0.3614(11) 0.074(4) Uani 1 1 d . . . . .
H16A H 0.839780 0.407523 0.290653 0.111 Uiso 1 1 calc R U . . .
H16B H 0.815549 0.368932 0.356323 0.111 Uiso 1 1 calc R U . . .
H16C H 0.903410 0.402776 0.414424 0.111 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
Rh1 S1 2.126(2) . ?
Rh1 Cl1 2.340(2) . ?
Rh1 P2 2.290(2) . ?
Rh1 P1 2.301(2) . ?
S1 C14 1.810(9) . ?
S1 C17 1.805(9) . ?
S1 C15 1.800(11) . ?
P2 C19 1.844(8) . ?
P2 C25 1.815(8) . ?
P2 C18 1.858(9) . ?
P1 C7 1.822(5) . ?
P1 C1 1.833(5) . ?
P1 C13 1.862(9) . ?
C19 C20 1.377(13) . ?
C19 C24 1.368(13) . ?
C31 C32 1.415(12) . ?
C31 C36 1.389(14) . ?
C31 B1 1.652(13) . ?
C37 C42 1.401(13) . ?
C37 C38 1.394(12) . ?
C37 B1 1.661(12) . ?
C25 C26 1.396(13) . ?
C25 C30 1.389(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(13) . ?
C49 C54 1.399(13) . ?
C49 C50 1.422(13) . ?
C49 B1 1.630(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(14) . ?
C54 H54 0.9500 . ?
C54 C53 1.382(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.394(14) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.374(15) . ?
C28 C29 1.378(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(13) . ?
C46 H46 0.9500 . ?
C46 C45 1.352(16) . ?
C46 C47 1.387(15) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.502(13) . ?
C48 H48 0.9500 . ?
C48 C43 1.404(14) . ?
C48 C47 1.385(14) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(14) . ?
C44 C45 1.397(14) . ?
C43 B1 1.658(15) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(14) . ?
C40 C41 1.370(14) . ?
C27 H27 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.388(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(14) . ?
C45 H45 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.395(14) . ?
C41 H41 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.368(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.345(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(16) . ?
C47 H47 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.515(12) . ?
C38 H38 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.367(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C51 H51 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(14) . ?
C30 H30 0.9500 . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.392(17) . ?
C34 H34 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
S1 Rh1 Cl1 179.44(9) . . ?
S1 Rh1 P2 85.73(9) . . ?
S1 Rh1 P1 85.59(8) . . ?
P2 Rh1 Cl1 93.71(8) . . ?
P2 Rh1 P1 164.80(9) . . ?
P1 Rh1 Cl1 94.96(8) . . ?
C14 S1 Rh1 111.7(3) . . ?
C17 S1 Rh1 111.7(3) . . ?
C17 S1 C14 106.0(4) . . ?
C15 S1 Rh1 118.9(4) . . ?
C15 S1 C14 100.9(5) . . ?
C15 S1 C17 106.5(5) . . ?
C19 P2 Rh1 110.9(3) . . ?
C19 P2 C18 105.8(4) . . ?
C25 P2 Rh1 121.2(3) . . ?
C25 P2 C19 106.2(4) . . ?
C25 P2 C18 105.1(4) . . ?
C18 P2 Rh1 106.5(3) . . ?
C7 P1 Rh1 119.2(2) . . ?
C7 P1 C1 107.9(3) . . ?
C7 P1 C13 103.3(4) . . ?
C1 P1 Rh1 115.9(2) . . ?
C1 P1 C13 103.1(4) . . ?
C13 P1 Rh1 105.4(3) . . ?
C20 C19 P2 118.9(7) . . ?
C24 C19 P2 120.7(7) . . ?
C24 C19 C20 120.1(9) . . ?
C32 C31 B1 119.5(8) . . ?
C36 C31 C32 114.5(9) . . ?
C36 C31 B1 126.0(8) . . ?
C42 C37 B1 124.1(8) . . ?
C38 C37 C42 115.4(8) . . ?
C38 C37 B1 120.5(8) . . ?
C26 C25 P2 122.2(7) . . ?
C30 C25 P2 118.7(7) . . ?
C30 C25 C26 119.1(8) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.3(9) . . ?
C41 C42 H42 118.8 . . ?
C54 C49 C50 113.8(9) . . ?
C54 C49 B1 125.3(8) . . ?
C50 C49 B1 120.6(8) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(11) . . ?
C33 C32 H32 119.4 . . ?
C49 C54 H54 118.4 . . ?
C53 C54 C49 123.3(9) . . ?
C53 C54 H54 118.4 . . ?
C31 C36 H36 118.0 . . ?
C31 C36 C35 124.0(10) . . ?
C35 C36 H36 118.0 . . ?
C8 C7 P1 117.5(3) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 P1 122.1(3) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(9) . . ?
C29 C28 H28 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(10) . . ?
C47 C46 H46 120.1 . . ?
C2 C1 P1 117.7(4) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 122.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
S1 C14 H14A 110.5 . . ?
S1 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C13 C14 S1 106.0(6) . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C43 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C47 C48 C43 123.4(11) . . ?
C43 C44 H44 118.7 . . ?
C43 C44 C45 122.6(11) . . ?
C45 C44 H44 118.7 . . ?
C48 C43 B1 124.1(9) . . ?
C44 C43 C48 114.9(10) . . ?
C44 C43 B1 120.9(9) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(9) . . ?
C41 C40 H40 120.2 . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.3(9) . . ?
C38 C39 H39 119.8 . . ?
C49 C50 H50 118.3 . . ?
C51 C50 C49 123.3(9) . . ?
C51 C50 H50 118.3 . . ?
P1 C13 H13A 109.0 . . ?
P1 C13 H13B 109.0 . . ?
C14 C13 P1 112.8(6) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(10) . . ?
C21 C20 H20 120.1 . . ?
C46 C45 C44 120.4(11) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.1(9) . . ?
C52 C53 H53 119.9 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(9) . . ?
C40 C41 H41 120.0 . . ?
C53 C52 H52 120.7 . . ?
C51 C52 C53 118.6(10) . . ?
C51 C52 H52 120.7 . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.7(11) . . ?
C34 C33 H33 118.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(10) . . ?
C22 C21 H21 119.8 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(10) . . ?
C48 C47 H47 120.6 . . ?
P2 C18 H18A 109.0 . . ?
P2 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C17 C18 P2 113.1(6) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.3(9) . . ?
C39 C38 H38 118.9 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(10) . . ?
C23 C22 H22 120.9 . . ?
S1 C17 H17A 110.2 . . ?
S1 C17 H17B 110.2 . . ?
C18 C17 S1 107.8(6) . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(9) . . ?
C52 C51 H51 119.6 . . ?
C19 C24 H24 120.3 . . ?
C19 C24 C23 119.5(10) . . ?
C23 C24 H24 120.3 . . ?
C31 B1 C37 109.6(7) . . ?
C31 B1 C43 107.2(7) . . ?
C49 B1 C31 113.3(8) . . ?
C49 B1 C37 108.6(7) . . ?
C49 B1 C43 109.0(8) . . ?
C43 B1 C37 109.0(8) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.2(10) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C22 C23 C24 122.0(11) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.8(11) . . ?
C34 C35 H35 120.6 . . ?
C33 C34 C35 118.7(10) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
S1 C15 H15A 109.1 . . ?
S1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 S1 112.6(8) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Rh1 S1 C14 C13 45.4(8) . . . . ?
Rh1 S1 C17 C18 -42.7(7) . . . . ?
Rh1 S1 C15 C16 39.4(11) . . . . ?
Rh1 P2 C19 C20 75.8(7) . . . . ?
Rh1 P2 C19 C24 -98.3(7) . . . . ?
Rh1 P2 C25 C26 -149.0(7) . . . . ?
Rh1 P2 C25 C30 28.8(9) . . . . ?
Rh1 P2 C18 C17 -19.1(7) . . . . ?
Rh1 P1 C7 C8 -24.7(4) . . . . ?
Rh1 P1 C7 C12 147.9(3) . . . . ?
Rh1 P1 C1 C2 -17.3(5) . . . . ?
Rh1 P1 C1 C6 168.2(3) . . . . ?
Rh1 P1 C13 C14 25.7(8) . . . . ?
S1 C14 C13 P1 -43.6(9) . . . . ?
P2 C19 C20 C21 -175.3(7) . . . . ?
P2 C19 C24 C23 175.2(8) . . . . ?
P2 C25 C26 C27 178.6(8) . . . . ?
P2 C25 C30 C29 -179.8(9) . . . . ?
P2 C18 C17 S1 37.7(8) . . . . ?
P1 C7 C8 C9 172.8(5) . . . . ?
P1 C7 C12 C11 -172.5(5) . . . . ?
P1 C1 C2 C3 -174.6(5) . . . . ?
P1 C1 C6 C5 174.4(5) . . . . ?
C19 P2 C25 C26 83.4(8) . . . . ?
C19 P2 C25 C30 -98.8(8) . . . . ?
C19 P2 C18 C17 99.0(7) . . . . ?
C19 C20 C21 C22 -0.4(15) . . . . ?
C19 C24 C23 C22 0.3(16) . . . . ?
C31 C32 C33 C34 0.3(18) . . . . ?
C31 C36 C35 C34 -1.8(16) . . . . ?
C37 C42 C41 C40 2.5(14) . . . . ?
C25 P2 C19 C20 -150.6(7) . . . . ?
C25 P2 C19 C24 35.2(8) . . . . ?
C25 P2 C18 C17 -148.9(7) . . . . ?
C25 C26 C27 C28 0.2(16) . . . . ?
C42 C37 C38 C39 1.8(13) . . . . ?
C42 C37 B1 C31 106.2(10) . . . . ?
C42 C37 B1 C49 -129.5(9) . . . . ?
C42 C37 B1 C43 -10.9(12) . . . . ?
C49 C54 C53 C52 0.0(15) . . . . ?
C49 C50 C51 C52 0.9(15) . . . . ?
C32 C31 C36 C35 2.5(14) . . . . ?
C32 C31 B1 C37 -169.5(9) . . . . ?
C32 C31 B1 C49 69.0(11) . . . . ?
C32 C31 B1 C43 -51.4(11) . . . . ?
C32 C33 C34 C35 0.6(18) . . . . ?
C54 C49 C50 C51 -2.0(13) . . . . ?
C54 C49 B1 C31 -21.0(13) . . . . ?
C54 C49 B1 C37 -143.0(9) . . . . ?
C54 C49 B1 C43 98.3(10) . . . . ?
C54 C53 C52 C51 -1.2(15) . . . . ?
C36 C31 C32 C33 -1.7(15) . . . . ?
C36 C31 B1 C37 9.6(13) . . . . ?
C36 C31 B1 C49 -112.0(10) . . . . ?
C36 C31 B1 C43 127.7(9) . . . . ?
C36 C35 C34 C33 0.1(17) . . . . ?
C7 P1 C1 C2 -154.0(4) . . . . ?
C7 P1 C1 C6 31.5(5) . . . . ?
C7 P1 C13 C14 151.6(7) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C28 C29 C30 C25 2.0(18) . . . . ?
C26 C25 C30 C29 -1.9(16) . . . . ?
C1 P1 C7 C8 110.2(4) . . . . ?
C1 P1 C7 C12 -77.1(4) . . . . ?
C1 P1 C13 C14 -96.2(7) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C14 S1 C17 C18 -164.6(7) . . . . ?
C14 S1 C15 C16 161.8(9) . . . . ?
C48 C43 B1 C31 139.3(9) . . . . ?
C48 C43 B1 C37 -102.2(10) . . . . ?
C48 C43 B1 C49 16.2(12) . . . . ?
C44 C43 B1 C31 -38.0(11) . . . . ?
C44 C43 B1 C37 80.5(10) . . . . ?
C44 C43 B1 C49 -161.0(8) . . . . ?
C43 C48 C47 C46 -0.2(15) . . . . ?
C43 C44 C45 C46 0.3(16) . . . . ?
C40 C39 C38 C37 -0.3(14) . . . . ?
C27 C28 C29 C30 -0.9(18) . . . . ?
C39 C40 C41 C42 -0.8(14) . . . . ?
C50 C49 C54 C53 1.5(14) . . . . ?
C50 C49 B1 C31 165.6(8) . . . . ?
C50 C49 B1 C37 43.5(11) . . . . ?
C50 C49 B1 C43 -75.1(10) . . . . ?
C13 P1 C7 C8 -141.1(4) . . . . ?
C13 P1 C7 C12 31.5(5) . . . . ?
C13 P1 C1 C2 97.2(5) . . . . ?
C13 P1 C1 C6 -77.3(5) . . . . ?
C20 C19 C24 C23 1.1(14) . . . . ?
C20 C21 C22 C23 1.7(16) . . . . ?
C45 C46 C47 C48 2.0(15) . . . . ?
C45 C44 C43 C48 1.3(14) . . . . ?
C45 C44 C43 B1 178.9(9) . . . . ?
C53 C52 C51 C50 0.7(15) . . . . ?
C41 C40 C39 C38 -0.3(14) . . . . ?
C21 C22 C23 C24 -1.7(16) . . . . ?
C47 C46 C45 C44 -2.1(15) . . . . ?
C47 C48 C43 C44 -1.4(14) . . . . ?
C47 C48 C43 B1 -178.8(9) . . . . ?
C18 P2 C19 C20 -39.3(8) . . . . ?
C18 P2 C19 C24 146.5(7) . . . . ?
C18 P2 C25 C26 -28.5(9) . . . . ?
C18 P2 C25 C30 149.3(8) . . . . ?
C38 C37 C42 C41 -2.9(13) . . . . ?
C38 C37 B1 C31 -72.8(10) . . . . ?
C38 C37 B1 C49 51.5(11) . . . . ?
C38 C37 B1 C43 170.2(8) . . . . ?
C17 S1 C14 C13 167.2(7) . . . . ?
C17 S1 C15 C16 -87.7(10) . . . . ?
C24 C19 C20 C21 -1.0(14) . . . . ?
B1 C31 C32 C33 177.5(10) . . . . ?
B1 C31 C36 C35 -176.6(10) . . . . ?
B1 C37 C42 C41 178.1(8) . . . . ?
B1 C37 C38 C39 -179.1(8) . . . . ?
B1 C49 C54 C53 -172.3(9) . . . . ?
B1 C49 C50 C51 172.2(9) . . . . ?
C29 C28 C27 C26 -0.2(17) . . . . ?
C30 C25 C26 C27 0.8(15) . . . . ?
C15 S1 C14 C13 -81.9(8) . . . . ?
C15 S1 C17 C18 88.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_5b_PF6
_database_code_depnum_ccdc_archive 'CCDC 2119889'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 Cl F P2 Rh S, F6 P, 0.5(C7 H8)'
_chemical_formula_sum            'C45.50 H36 Cl F7 P3 Rh S'
_chemical_formula_weight         979.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66H52 B Cl F7 S P3 Rh'
_chemical_oxdiff_usercomment     'NB-219 TOL'
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'
F F 0.0171 0.0103 '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'
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      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                   9.1404(2)
_cell_length_b                   12.3384(3)
_cell_length_c                   19.4965(5)
_cell_angle_alpha                102.063(2)
_cell_angle_beta                 92.077(2)
_cell_angle_gamma                103.656(2)
_cell_volume                     2080.94(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19128
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      31.2760
_cell_measurement_theta_min      2.1440
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             990
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -10 -7 0.0262
-12 8 8 0.0268
0 16 0 0.0353
0 -16 0 0.0353
-10 12 -12 0.0225
11 -12 9 0.0228
-1 3 -27 0.0345
-1 0 27 0.0243
-4 -4 -22 0.0308
4 4 22 0.0308
-3 15 -17 0.0268
4 -2 -25 0.0280

_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.8883 -10.4085 -7.4956 0.0302 -0.0545 -0.9981
-11.6124 8.4924 7.9352 -0.0963 0.1762 0.9796
0.1672 16.3809 0.2586 0.4067 -0.7495 0.5224
-0.1672 -16.3809 -0.2586 -0.4067 0.7495 -0.5224
-10.1852 11.6962 -11.7686 0.5777 0.3141 0.7534
10.6141 -12.0371 8.8568 -0.4972 -0.2705 -0.8244
-1.1971 2.5208 -27.1250 0.8596 0.4667 -0.2081
-0.7472 -0.3822 26.9911 -0.8143 -0.4420 0.3762
-3.6783 -4.4449 -21.7360 0.5081 0.8290 -0.2338
3.6783 4.4449 21.7360 -0.5081 -0.8290 0.2338
-2.6133 15.4978 -17.2925 0.8864 -0.2130 0.4110
4.1890 -1.8595 -25.4361 0.7340 0.3044 -0.6071

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  27.00   0.50   90.00    --    2.69  97.00  86.00   54
  2  ω    -26.00  18.00   0.50   90.00    --    2.69 -97.00 -22.00   88
  3  ω    -32.00   0.00   0.50   90.00    --   -3.94  97.00  86.00   64
  4  ω    -13.00  13.00   0.50   90.00    --   -3.94 -97.00 -22.00   52
  5  ω    -22.00  31.00   0.50   90.00    --    2.69 -99.00-150.00  106
  6  ω     -4.00  76.00   0.50   90.00    --    2.69  19.00  60.00  160
  7  ω    -23.00  18.00   0.50   90.00    --    2.69 -99.00 120.00   82
  8  ω    -18.00  32.00   0.50   90.00    --    2.69 -99.00  60.00  100
  9  ω    -22.00  34.00   0.50   90.00    --    2.69 -99.00 -90.00  112
 10  ω    -22.00  23.00   0.50   90.00    --   -3.94 -99.00-120.00   90
 11  ω    -23.00   9.00   0.50   90.00    --   -3.94 -99.00-180.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064923000
_diffrn_orient_matrix_UB_12      0.0252277000
_diffrn_orient_matrix_UB_13      -0.0296325000
_diffrn_orient_matrix_UB_21      -0.0607360000
_diffrn_orient_matrix_UB_22      -0.0448383000
_diffrn_orient_matrix_UB_23      -0.0186912000
_diffrn_orient_matrix_UB_31      -0.0519464000
_diffrn_orient_matrix_UB_32      0.0322162000
_diffrn_orient_matrix_UB_33      0.0129575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6469
_reflns_number_total             7313
_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       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.019
_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)+(0.0384P)²+1.9623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C46 = C47-C48 = C48-C49
 1.38 with sigma of 0.02
 C43-C44
 1.51 with sigma of 0.02
 C44-C45 = C44-C49 = C46-C47
 1.39 with sigma of 0.02
 C46-C48 = C47-C49
 2.4 with sigma of 0.04
 C44-C48
 2.41 with sigma of 0.04
 C44-C46
 2.42 with sigma of 0.04
 C45-C47
 2.39 with sigma of 0.04
 C43-C45 = C43-C49
 2.52 with sigma of 0.04
 F1-C20 \\sim F1A-C20A
 with sigma of 0.02
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
 C19-C23 \\sim C19-C23A
 with sigma of 0.04
 C19-C24 \\sim C19-C24A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 F1-C21 \\sim F1A-C21A
 with sigma of 0.04
 C19-C21 \\sim C19-C21A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 F1-C19 \\sim F1A-C19
 with sigma of 0.04
 P3-F2A \\sim P3-F2
 with sigma of 0.02
 P3-F5A \\sim P3-F5
 with sigma of 0.02
 P3-F3A \\sim P3-F3
 with sigma of 0.02
 P3-F4A \\sim P3-F4
 with sigma of 0.02
 C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C48 \\sim C48-C49 \\sim C49-C44
 with sigma of 0.02
 C44-C48 \\sim C44-C46 \\sim C49-C47 \\sim C45-C49 \\sim C46-C48 \\sim C45-C47
 with sigma of 0.04
 C43-C49 \\sim C43-C45
 with sigma of 0.04
3. Restrained planarity
 C43, C44, C45, C46, C47, C48, C49
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C24A) = Uanis(C20) = Uanis(C21) = Uanis(C23A) = Uanis(C22) = Uanis(C22A)
= Uanis(C21A) = Uanis(C23) = Uanis(C24) = Uanis(C20A)
Uanis(F1A) = Uanis(F1)
5. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F1A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(C24A)=
 Sof(H24A)=Sof(C23A)=Sof(H23A)=1-FVAR(1)
 Sof(F1)=Sof(C20)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=FVAR(1)
 Sof(F4)=Sof(F3)=Sof(F5)=Sof(F2)=1-FVAR(2)
 Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F5A)=FVAR(2)
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C27(H27), C2(H2), C17(H17), C22(H22), C36(H36), C42(H42), C14(H14),
 C35(H35), C26(H26), C21(H21), C12(H12), C28(H28), C11(H11), C6(H6), C23(H23),
 C24(H24), C16(H16), C32(H32), C29(H29), C4(H4), C9(H9), C3(H3), C34(H34),
 C33(H33), C10(H10), C5(H5), C15(H15), C41(H41), C38(H38), C40(H40), C39(H39),
 C22A(H22A), C21A(H21A), C24A(H24A), C23A(H23A), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49)
7.b Fitted hexagon refined as free rotating group:
 C22A(C21A,C20A,C19,C24A,C23A)
7.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_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 0.36885(2) 0.25405(2) 0.17756(2) 0.02026(7) Uani 1 1 d . . . . .
S1 S 0.39620(7) 0.26975(5) 0.28750(3) 0.02226(13) Uani 1 1 d . . . . .
P1 P 0.38526(7) 0.06880(6) 0.17237(3) 0.02099(14) Uani 1 1 d . . . . .
P2 P 0.30989(7) 0.42713(6) 0.20140(3) 0.02367(14) Uani 1 1 d . . . . .
Cl1 Cl 0.33472(8) 0.23352(6) 0.05637(3) 0.03554(16) Uani 1 1 d . . . . .
P3 P 0.86382(10) 0.71941(8) 0.42408(4) 0.0456(2) Uani 1 1 d D . . . .
F1 F 0.6643(2) 0.43291(16) 0.27098(10) 0.0368(5) Uani 0.863(3) 1 d D . P A 1
F7 F 0.8225(3) 0.8033(2) 0.37983(12) 0.0757(7) Uani 1 1 d . . . . .
C1 C 0.2785(3) -0.0509(2) 0.10489(13) 0.0243(5) Uani 1 1 d . . . . .
F6 F 0.9073(3) 0.6335(3) 0.46661(14) 0.0905(9) Uani 1 1 d . . . . .
C31 C 0.4449(3) 0.5461(2) 0.17986(13) 0.0254(5) Uani 1 1 d . . . . .
C7 C 0.5713(3) 0.0431(2) 0.18238(13) 0.0243(5) Uani 1 1 d . . . . .
C18 C 0.2887(3) 0.1373(2) 0.30478(13) 0.0249(5) Uani 1 1 d . . . . .
F3A F 0.737(2) 0.6243(17) 0.3766(11) 0.098(5) Uani 0.46(2) 1 d D . P B 1
C8 C 0.6623(3) 0.0548(3) 0.12741(15) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.623504 0.069205 0.085241 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3011(3) 0.5104(3) 0.44385(14) 0.0347(6) Uani 1 1 d . . . . .
H27 H 0.302658 0.528302 0.493731 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3019(3) 0.4628(2) 0.29730(13) 0.0268(6) Uani 1 1 d . . . . .
C37 C 0.1248(3) 0.4384(2) 0.16996(13) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.1397(3) -0.0428(2) 0.07725(14) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.111787 0.027899 0.088372 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2929(3) 0.0432(2) 0.25198(13) 0.0248(5) Uani 1 1 d . . . . .
F4A F 0.7339(10) 0.7480(14) 0.4742(6) 0.059(3) Uani 0.46(2) 1 d D . P B 1
C17 C 0.2047(3) 0.1288(2) 0.36217(14) 0.0298(6) Uani 1 1 d . . . . .
H17 H 0.203449 0.194655 0.397366 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6971(4) 0.3698(3) 0.31626(17) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
C22 C 0.8684(4) 0.3251(3) 0.39306(17) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H22 H 0.968445 0.336045 0.413235 0.041 Uiso 0.863(3) 1 calc R U P A 1
C25 C 0.3402(3) 0.3907(2) 0.33737(13) 0.0255(5) Uani 1 1 d . . . . .
C36 C 0.4483(3) 0.5491(2) 0.10859(14) 0.0312(6) Uani 1 1 d . . . . .
H36 H 0.378029 0.493096 0.074359 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0010(3) 0.3482(3) 0.16928(15) 0.0357(6) Uani 1 1 d . . . . .
H42 H 0.015169 0.280001 0.180682 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2118(3) -0.0641(2) 0.25908(14) 0.0303(6) Uani 1 1 d . . . . .
H14 H 0.214987 -0.130466 0.224751 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5540(4) 0.6335(3) 0.08806(16) 0.0376(7) Uani 1 1 d . . . . .
H35 H 0.555276 0.636158 0.039729 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3445(3) 0.4140(2) 0.41030(14) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.376190 0.365292 0.436383 0.036 Uiso 1 1 calc R U . . .
F2A F 0.9971(15) 0.7016(18) 0.3796(8) 0.075(4) Uani 0.46(2) 1 d D . P B 1
C21 C 0.8418(4) 0.3897(3) 0.34540(18) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H21 H 0.921553 0.445686 0.333588 0.041 Uiso 0.863(3) 1 calc R U P A 1
C12 C 0.6281(3) 0.0210(2) 0.24351(14) 0.0297(6) Uani 1 1 d . . . . .
H12 H 0.565254 0.010763 0.280580 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2555(3) 0.5808(3) 0.40543(15) 0.0371(7) Uani 1 1 d . . . . .
H28 H 0.223302 0.645430 0.429036 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7772(3) 0.0139(3) 0.25048(16) 0.0373(7) Uani 1 1 d . . . . .
H11 H 0.817049 0.000634 0.292769 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3202(3) -0.1537(3) 0.08573(15) 0.0377(7) Uani 1 1 d . . . . .
H6 H 0.415214 -0.160106 0.103447 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7520(4) 0.2456(3) 0.41147(19) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H23 H 0.771661 0.204142 0.445249 0.041 Uiso 0.863(3) 1 calc R U P A 1
C24 C 0.6058(4) 0.2261(3) 0.38041(17) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H24 H 0.524943 0.170955 0.392242 0.041 Uiso 0.863(3) 1 calc R U P A 1
C16 C 0.1227(3) 0.0209(3) 0.36627(15) 0.0359(7) Uani 1 1 d . . . . .
H16 H 0.062873 0.012726 0.404576 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5505(3) 0.6264(2) 0.22902(15) 0.0342(6) Uani 1 1 d . . . . .
H32 H 0.550080 0.624146 0.277422 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2564(3) 0.5579(2) 0.33286(15) 0.0338(6) Uani 1 1 d . . . . .
H29 H 0.225654 0.607411 0.307119 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0841(4) -0.2390(3) 0.01565(15) 0.0408(7) Uani 1 1 d . . . . .
H4 H 0.016930 -0.303825 -0.014148 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8098(3) 0.0454(3) 0.13457(17) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.871821 0.052170 0.096861 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0427(3) -0.1372(3) 0.03372(15) 0.0359(7) Uani 1 1 d . . . . .
H3 H -0.053062 -0.131810 0.016167 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6577(4) 0.7141(3) 0.13743(18) 0.0423(7) Uani 1 1 d . . . . .
H34 H 0.729810 0.772341 0.123101 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6569(4) 0.7101(3) 0.20765(17) 0.0417(7) Uani 1 1 d . . . . .
H33 H 0.729478 0.764944 0.241456 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8671(3) 0.0262(3) 0.19603(17) 0.0405(7) Uani 1 1 d . . . . .
H10 H 0.969046 0.021376 0.200866 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2230(4) -0.2467(3) 0.04083(17) 0.0463(8) Uani 1 1 d . . . . .
H5 H 0.252411 -0.316421 0.027267 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1264(3) -0.0750(3) 0.31578(15) 0.0363(6) Uani 1 1 d . . . . .
H15 H 0.070475 -0.148465 0.319854 0.044 Uiso 1 1 calc R U . . .
C41 C -0.1440(3) 0.3571(3) 0.15197(17) 0.0449(8) Uani 1 1 d . . . . .
H41 H -0.228601 0.295199 0.151895 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1022(3) 0.5369(3) 0.15251(17) 0.0428(7) Uani 1 1 d . . . . .
H38 H 0.186007 0.599430 0.152648 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1651(4) 0.4551(3) 0.13501(17) 0.0461(8) Uani 1 1 d . . . . .
H40 H -0.264219 0.461225 0.123433 0.055 Uiso 1 1 calc R U . . .
C39 C -0.0435(4) 0.5439(3) 0.13479(19) 0.0521(9) Uani 1 1 d . . . . .
H39 H -0.058540 0.611237 0.122393 0.063 Uiso 1 1 calc R U . . .
F5A F 0.9721(11) 0.8278(9) 0.4760(6) 0.124(5) Uani 0.46(2) 1 d D . P B 1
F1A F 0.5117(12) 0.2051(10) 0.4239(6) 0.0368(5) Uani 0.137(3) 1 d D . P A 2
C22A C 0.8875(5) 0.3367(15) 0.3734(8) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H22A H 0.992416 0.353134 0.387560 0.041 Uiso 0.137(3) 1 calc R U P A 2
C21A C 0.7831(11) 0.2700(17) 0.4074(8) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H21A H 0.816731 0.240739 0.444854 0.041 Uiso 0.137(3) 1 calc R U P A 2
C20A C 0.6296(9) 0.2460(12) 0.3867(6) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
C19 C 0.5805(3) 0.2887(2) 0.33198(12) 0.0243(5) Uani 1 1 d DG . . . .
C24A C 0.6849(7) 0.3555(11) 0.2979(6) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H24A H 0.651277 0.384740 0.260527 0.041 Uiso 0.137(3) 1 calc R U P A 2
C23A C 0.8384(6) 0.3795(14) 0.3187(9) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H23A H 0.909687 0.425136 0.295395 0.041 Uiso 0.137(3) 1 calc R U P A 2
F4 F 0.774(2) 0.7609(13) 0.4860(7) 0.108(4) Uani 0.54(2) 1 d D . P B 2
F3 F 0.7211(13) 0.6193(13) 0.3925(7) 0.063(3) Uani 0.54(2) 1 d D . P B 2
F5 F 1.0193(14) 0.8088(10) 0.4537(7) 0.108(5) Uani 0.54(2) 1 d D . P B 2
F2 F 0.9478(15) 0.6672(13) 0.3567(7) 0.075(3) Uani 0.54(2) 1 d D . P B 2
C43 C 0.4981(9) -0.1523(7) 0.3867(4) 0.0547(18) Uani 0.5 1 d D U P C -1
H43A H 0.502843 -0.224962 0.398310 0.082 Uiso 0.5 1 calc R U P C -1
H43B H 0.587847 -0.123867 0.363329 0.082 Uiso 0.5 1 calc R U P C -1
H43C H 0.407131 -0.164146 0.355042 0.082 Uiso 0.5 1 calc R U P C -1
C44 C 0.4928(10) -0.0665(8) 0.4528(4) 0.0438(18) Uani 0.5 1 d D U P C -1
C45 C 0.6228(12) 0.0033(9) 0.4905(5) 0.057(3) Uani 0.5 1 d D U P C -1
H45 H 0.718992 -0.002362 0.475474 0.068 Uiso 0.5 1 calc R U P C -1
C46 C 0.6117(15) 0.0817(10) 0.5506(6) 0.070(3) Uani 0.5 1 d D U P C -1
H46 H 0.701526 0.131583 0.575933 0.084 Uiso 0.5 1 calc R U P C -1
C47 C 0.4775(15) 0.0896(10) 0.5743(6) 0.070(3) Uani 0.5 1 d D U P C -1
H47 H 0.472843 0.140471 0.617599 0.084 Uiso 0.5 1 calc R U P C -1
C48 C 0.3470(14) 0.0230(11) 0.5351(6) 0.065(3) Uani 0.5 1 d D U P C -1
H48 H 0.251461 0.032476 0.548962 0.078 Uiso 0.5 1 calc R U P C -1
C49 C 0.3552(11) -0.0573(9) 0.4757(5) 0.046(2) Uani 0.5 1 d D U P C -1
H49 H 0.265013 -0.106767 0.450374 0.055 Uiso 0.5 1 calc R U P C -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 S1 2.1117(6) . ?
Rh1 P1 2.3072(7) . ?
Rh1 P2 2.2833(7) . ?
Rh1 Cl1 2.3245(6) . ?
S1 C18 1.801(3) . ?
S1 C25 1.796(3) . ?
S1 C19 1.808(2) . ?
P1 C1 1.811(3) . ?
P1 C7 1.813(2) . ?
P1 C13 1.843(2) . ?
P2 C31 1.815(3) . ?
P2 C30 1.837(3) . ?
P2 C37 1.825(3) . ?
P3 F7 1.578(2) . ?
P3 F6 1.584(2) . ?
P3 F3A 1.549(11) . ?
P3 F4A 1.621(8) . ?
P3 F2A 1.551(10) . ?
P3 F5A 1.590(9) . ?
P3 F4 1.552(9) . ?
P3 F3 1.572(8) . ?
P3 F5 1.582(6) . ?
P3 F2 1.639(9) . ?
F1 C20 1.361(4) . ?
C1 C2 1.394(3) . ?
C1 C6 1.391(4) . ?
C31 C36 1.399(4) . ?
C31 C32 1.384(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.387(4) . ?
C18 C13 1.391(4) . ?
C18 C17 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(4) . ?
C27 C28 1.381(4) . ?
C30 C25 1.394(4) . ?
C30 C29 1.394(4) . ?
C37 C42 1.384(4) . ?
C37 C38 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C13 C14 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C20 C21 1.366(4) . ?
C20 C19 1.371(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(5) . ?
C22 C23 1.381(5) . ?
C25 C26 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(5) . ?
C26 H26 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C19 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.377(4) . ?
C4 C5 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C3 H3 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.380(5) . ?
C33 H33 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.372(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(5) . ?
C39 H39 0.9500 . ?
F1A C20A 1.376(11) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C22A C23A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A C19 1.3900 . ?
C19 C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.498(10) . ?
C44 C45 1.373(9) . ?
C44 C49 1.371(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.345(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(9) . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Rh1 P1 83.83(2) . . ?
S1 Rh1 P2 87.19(2) . . ?
S1 Rh1 Cl1 178.84(3) . . ?
P1 Rh1 Cl1 95.46(2) . . ?
P2 Rh1 P1 166.04(2) . . ?
P2 Rh1 Cl1 93.33(2) . . ?
C18 S1 Rh1 106.70(8) . . ?
C18 S1 C19 103.35(11) . . ?
C25 S1 Rh1 113.36(9) . . ?
C25 S1 C18 111.60(12) . . ?
C25 S1 C19 100.59(12) . . ?
C19 S1 Rh1 120.82(8) . . ?
C1 P1 Rh1 122.29(8) . . ?
C1 P1 C7 105.31(11) . . ?
C1 P1 C13 102.31(12) . . ?
C7 P1 Rh1 118.26(9) . . ?
C7 P1 C13 106.38(11) . . ?
C13 P1 Rh1 99.73(8) . . ?
C31 P2 Rh1 116.59(8) . . ?
C31 P2 C30 106.57(12) . . ?
C31 P2 C37 105.38(12) . . ?
C30 P2 Rh1 105.24(9) . . ?
C37 P2 Rh1 119.82(9) . . ?
C37 P2 C30 101.49(11) . . ?
F7 P3 F6 178.35(16) . . ?
F7 P3 F4A 87.3(5) . . ?
F7 P3 F5A 88.1(5) . . ?
F7 P3 F5 90.3(3) . . ?
F7 P3 F2 87.6(5) . . ?
F6 P3 F4A 94.2(5) . . ?
F6 P3 F5A 92.6(5) . . ?
F6 P3 F2 90.7(5) . . ?
F3A P3 F7 86.7(9) . . ?
F3A P3 F6 92.8(9) . . ?
F3A P3 F4A 87.0(9) . . ?
F3A P3 F2A 97.8(9) . . ?
F3A P3 F5A 170.4(10) . . ?
F2A P3 F7 91.9(6) . . ?
F2A P3 F6 86.6(6) . . ?
F2A P3 F4A 175.2(9) . . ?
F2A P3 F5A 90.6(7) . . ?
F5A P3 F4A 84.7(5) . . ?
F4 P3 F7 93.1(6) . . ?
F4 P3 F6 88.5(6) . . ?
F4 P3 F3 89.3(8) . . ?
F4 P3 F5 95.8(6) . . ?
F4 P3 F2 175.6(6) . . ?
F3 P3 F7 94.3(7) . . ?
F3 P3 F6 85.5(7) . . ?
F3 P3 F5 172.9(10) . . ?
F3 P3 F2 86.4(7) . . ?
F5 P3 F6 89.7(3) . . ?
F5 P3 F2 88.4(6) . . ?
C2 C1 P1 117.40(19) . . ?
C6 C1 P1 123.1(2) . . ?
C6 C1 C2 119.1(2) . . ?
C36 C31 P2 116.8(2) . . ?
C32 C31 P2 123.4(2) . . ?
C32 C31 C36 119.5(2) . . ?
C8 C7 P1 117.05(19) . . ?
C12 C7 P1 122.86(19) . . ?
C12 C7 C8 119.9(2) . . ?
C13 C18 S1 112.33(18) . . ?
C17 C18 S1 124.6(2) . . ?
C17 C18 C13 123.0(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C25 C30 P2 119.10(19) . . ?
C29 C30 P2 123.5(2) . . ?
C29 C30 C25 117.3(2) . . ?
C42 C37 P2 118.1(2) . . ?
C42 C37 C38 119.1(3) . . ?
C38 C37 P2 122.5(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C18 C13 P1 118.32(19) . . ?
C18 C13 C14 117.5(2) . . ?
C14 C13 P1 123.7(2) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 H17 121.2 . . ?
F1 C20 C21 120.1(3) . . ?
F1 C20 C19 117.8(3) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C30 C25 S1 114.53(19) . . ?
C26 C25 S1 122.4(2) . . ?
C26 C25 C30 122.9(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C42 H42 119.9 . . ?
C37 C42 C41 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.7 . . ?
C19 C24 C23 118.7(3) . . ?
C19 C24 H24 120.7 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
F1A C20A C21A 127.0(7) . . ?
F1A C20A C19 111.4(6) . . ?
C21A C20A C19 120.0 . . ?
C20 C19 S1 117.0(2) . . ?
C20 C19 C24 120.3(3) . . ?
C24 C19 S1 122.7(2) . . ?
C20A C19 S1 132.8(4) . . ?
C24A C19 S1 107.1(4) . . ?
C24A C19 C20A 120.0 . . ?
C19 C24A H24A 120.0 . . ?
C19 C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C45 C44 C43 121.2(8) . . ?
C49 C44 C43 119.2(7) . . ?
C49 C44 C45 119.6(7) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 118.9(8) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(9) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(9) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(8) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.4(8) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 S1 C18 C13 35.93(19) . . . . ?
Rh1 S1 C18 C17 -141.2(2) . . . . ?
Rh1 S1 C25 C30 -6.3(2) . . . . ?
Rh1 S1 C25 C26 177.77(19) . . . . ?
Rh1 S1 C19 C20 47.6(3) . . . . ?
Rh1 S1 C19 C24 -133.0(2) . . . . ?
Rh1 S1 C19 C20A -140.9(9) . . . . ?
Rh1 S1 C19 C24A 35.2(7) . . . . ?
Rh1 P1 C1 C2 -29.5(2) . . . . ?
Rh1 P1 C1 C6 158.0(2) . . . . ?
Rh1 P1 C7 C8 -70.4(2) . . . . ?
Rh1 P1 C7 C12 104.9(2) . . . . ?
Rh1 P1 C13 C18 -22.4(2) . . . . ?
Rh1 P1 C13 C14 149.9(2) . . . . ?
Rh1 P2 C31 C36 75.2(2) . . . . ?
Rh1 P2 C31 C32 -99.3(2) . . . . ?
Rh1 P2 C30 C25 4.3(2) . . . . ?
Rh1 P2 C30 C29 -174.3(2) . . . . ?
Rh1 P2 C37 C42 36.1(2) . . . . ?
Rh1 P2 C37 C38 -149.3(2) . . . . ?
S1 C18 C13 P1 -6.3(3) . . . . ?
S1 C18 C13 C14 -179.06(19) . . . . ?
S1 C18 C17 C16 177.2(2) . . . . ?
S1 C25 C26 C27 179.0(2) . . . . ?
S1 C19 C24A C23A -176.7(4) . . . . ?
P1 C1 C2 C3 -170.2(2) . . . . ?
P1 C1 C6 C5 171.2(2) . . . . ?
P1 C7 C8 C9 174.8(2) . . . . ?
P1 C7 C12 C11 -173.3(2) . . . . ?
P1 C13 C14 C15 -170.3(2) . . . . ?
P2 C31 C36 C35 -176.4(2) . . . . ?
P2 C31 C32 C33 175.4(2) . . . . ?
P2 C30 C25 S1 0.8(3) . . . . ?
P2 C30 C25 C26 176.7(2) . . . . ?
P2 C30 C29 C28 -178.9(2) . . . . ?
P2 C37 C42 C41 174.1(2) . . . . ?
P2 C37 C38 C39 -174.4(3) . . . . ?
F1 C20 C21 C22 178.1(3) . . . . ?
F1 C20 C19 S1 2.8(4) . . . . ?
F1 C20 C19 C24 -176.7(3) . . . . ?
C1 P1 C7 C8 70.5(2) . . . . ?
C1 P1 C7 C12 -114.2(2) . . . . ?
C1 P1 C13 C18 -148.7(2) . . . . ?
C1 P1 C13 C14 23.6(2) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C1 C6 C5 C4 -1.0(5) . . . . ?
C31 P2 C30 C25 -120.1(2) . . . . ?
C31 P2 C30 C29 61.3(3) . . . . ?
C31 P2 C37 C42 170.0(2) . . . . ?
C31 P2 C37 C38 -15.5(3) . . . . ?
C31 C36 C35 C34 0.9(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C7 P1 C1 C2 -168.4(2) . . . . ?
C7 P1 C1 C6 19.1(3) . . . . ?
C7 P1 C13 C18 101.0(2) . . . . ?
C7 P1 C13 C14 -86.7(2) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C12 C11 C10 -1.5(4) . . . . ?
C18 S1 C25 C30 -126.8(2) . . . . ?
C18 S1 C25 C26 57.3(3) . . . . ?
C18 S1 C19 C20 166.6(2) . . . . ?
C18 S1 C19 C24 -13.9(3) . . . . ?
C18 S1 C19 C20A -21.9(9) . . . . ?
C18 S1 C19 C24A 154.3(7) . . . . ?
C18 C13 C14 C15 2.1(4) . . . . ?
C18 C17 C16 C15 1.1(4) . . . . ?
C8 C7 C12 C11 1.8(4) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C30 P2 C31 C36 -167.72(19) . . . . ?
C30 P2 C31 C32 17.8(2) . . . . ?
C30 P2 C37 C42 -79.0(2) . . . . ?
C30 P2 C37 C38 95.5(3) . . . . ?
C30 C25 C26 C27 3.4(4) . . . . ?
C37 P2 C31 C36 -60.4(2) . . . . ?
C37 P2 C31 C32 125.2(2) . . . . ?
C37 P2 C30 C25 129.9(2) . . . . ?
C37 P2 C30 C29 -48.8(3) . . . . ?
C37 C42 C41 C40 0.4(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C13 P1 C1 C2 80.5(2) . . . . ?
C13 P1 C1 C6 -92.0(2) . . . . ?
C13 P1 C7 C8 178.6(2) . . . . ?
C13 P1 C7 C12 -6.1(3) . . . . ?
C13 C18 C17 C16 0.3(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C17 C18 C13 P1 170.9(2) . . . . ?
C17 C18 C13 C14 -1.9(4) . . . . ?
C17 C16 C15 C14 -0.9(4) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
C25 S1 C18 C13 160.26(18) . . . . ?
C25 S1 C18 C17 -16.9(3) . . . . ?
C25 S1 C19 C20 -78.0(2) . . . . ?
C25 S1 C19 C24 101.5(3) . . . . ?
C25 S1 C19 C20A 93.6(9) . . . . ?
C25 S1 C19 C24A -90.3(7) . . . . ?
C25 C30 C29 C28 2.4(4) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C36 C35 C34 C33 0.4(4) . . . . ?
C42 C37 C38 C39 0.1(5) . . . . ?
C42 C41 C40 C39 0.3(5) . . . . ?
C35 C34 C33 C32 -1.0(4) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C21 C20 C19 S1 -178.4(3) . . . . ?
C21 C20 C19 C24 2.1(5) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C28 C27 C26 C25 -0.2(4) . . . . ?
C6 C1 C2 C3 2.6(4) . . . . ?
C23 C22 C21 C20 -1.5(5) . . . . ?
C23 C24 C19 S1 179.2(2) . . . . ?
C23 C24 C19 C20 -1.3(5) . . . . ?
C32 C31 C36 C35 -1.7(4) . . . . ?
C29 C30 C25 S1 179.6(2) . . . . ?
C29 C30 C25 C26 -4.5(4) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C41 C40 C39 C38 -0.8(5) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
F1A C20A C19 S1 -18.0(17) . . . . ?
F1A C20A C19 C24A 166.2(14) . . . . ?
C22A C21A C20A F1A -163.9(16) . . . . ?
C22A C21A C20A C19 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C20A C19 S1 175.7(6) . . . . ?
C21A C20A C19 C24A 0.0 . . . . ?
C20A C19 C24A C23A 0.0 . . . . ?
C19 S1 C18 C13 -92.46(19) . . . . ?
C19 S1 C18 C17 90.4(2) . . . . ?
C19 S1 C25 C30 124.1(2) . . . . ?
C19 S1 C25 C26 -51.8(2) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C19 C24A C23A C22A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C43 C44 C45 C46 179.3(9) . . . . ?
C43 C44 C49 C48 -178.1(9) . . . . ?
C44 C45 C46 C47 1.9(18) . . . . ?
C45 C44 C49 C48 1.6(13) . . . . ?
C45 C46 C47 C48 -4.5(19) . . . . ?
C46 C47 C48 C49 5.6(18) . . . . ?
C47 C48 C49 C44 -4.2(17) . . . . ?
C49 C44 C45 C46 -0.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_4b_OTf
_database_code_depnum_ccdc_archive 'CCDC 2119887'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 F P2 S, C F3 O3 S'
_chemical_formula_sum            'C43 H32 F4 O3 P2 S2'
_chemical_formula_weight         798.74
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4956(2)
_cell_length_b                   28.0310(4)
_cell_length_c                   12.6611(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.324(2)
_cell_angle_gamma                90
_cell_volume                     3866.48(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42465
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      32.4520
_cell_measurement_theta_min      2.0100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 39 -1 0.0363
2 -39 0 0.0444
-11 -5 18 0.1042
11 1 -18 0.1107
0 10 15 0.0970
18 -1 -9 0.1314
-1 -10 -15 0.0623
-17 2 11 0.1350

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            84590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      294.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  49.00   0.50   49.00    --    8.37-112.00  51.00   92
  2  ω    -84.00   3.00   0.50   49.00    --   -9.62 -30.00 -13.00  174
  3  ω    -22.00  65.00   0.50   49.00    --   -9.62  30.00 147.00  174
  4  ω     -6.00  81.00   0.50   49.00    --    8.37  57.00 -90.00  174
  5  ω    -23.00  42.00   0.50   49.00    --    8.37 -99.00  90.00  130
  6  ω     -4.00  82.00   0.50   49.00    --    8.37  37.00   0.00  172
  7  ω    -66.00   5.00   0.50   49.00    --    8.37 -19.00 -60.00  142
  8  ω    -23.00  24.00   0.50   49.00    --   -9.62 -99.00 120.00   94
  9  ω    -85.00   3.00   0.50   49.00    --   -9.62 -19.00  60.00  176
 10  ω    -23.00  11.00   0.50   49.00    --   -9.62 -99.00-180.00   68
 11  ω    -32.00  63.00   0.50   49.00    --   -9.62  77.00-150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_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                6192
_reflns_number_total             6794
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6794
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1103
_refine_ls_restrained_S_all      2.002
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3948
_refine_ls_wR_factor_ref         0.4059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C43-F2 \\sim C43-F3 \\sim C43-F4
 with sigma of 0.02
 F2-F3 \\sim F3-F4 \\sim F4-F2
 with sigma of 0.04
 C43-O2 \\sim C43-O3 \\sim C43-O1
 with sigma of 0.04
 S2-F2 \\sim S2-F3 \\sim S2-F4
 with sigma of 0.04
 S2-O2 \\sim S2-O3 \\sim S2-O1
 with sigma of 0.02
 O2-O3 \\sim O3-O1 \\sim O2-O1
 with sigma of 0.04
 F3-F4 \\sim F3A-F1A
 with sigma of 0.04
 C43-F4 \\sim C43A-F1A
 with sigma of 0.02
 C43-S2 \\sim C43A-S2A
 with sigma of 0.02
 C43-F2 \\sim C43A-F2A
 with sigma of 0.02
 C43-F3 \\sim C43A-F3A
 with sigma of 0.02
 F2-S2 \\sim F2A-S2A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 S2-O2 \\sim S2A-O2A
 with sigma of 0.02
 S2-O3 \\sim S2A-O3A
 with sigma of 0.02
 S2-O1 \\sim S2A-O1A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-F4 \\sim F2A-F1A
 with sigma of 0.04
 F3-S2 \\sim F3A-S2A
 with sigma of 0.04
 F4-S2 \\sim F1A-S2A
 with sigma of 0.04
 O2-O1 \\sim O2A-O1A
 with sigma of 0.04
 C43-O2 \\sim C43A-O2A
 with sigma of 0.04
 C43-O3 \\sim C43A-O3A
 with sigma of 0.04
 C43-O1 \\sim C43A-O1A
 with sigma of 0.04
 O3-O1 \\sim O3A-O1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C43 \\sim F2 \\sim F3 \\sim F4 \\sim S2 \\sim O2 \\sim O3 \\sim O1: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F2A) = Uanis(F3A) = Uanis(C43A) = Uanis(F1A) = Uanis(O1A) = Uanis(O2A) =
Uanis(O3A) = Uanis(F4) = Uanis(C43) = Uanis(F2) = Uanis(F3) = Uanis(O2) =
Uanis(O3) = Uanis(O1)
Uanis(S2A) = Uanis(S2)
4. Rigid body (RIGU) restrains
 C43, F2, F3, F4, S2, O2, O3, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F3A)=Sof(C43A)=Sof(F1A)=Sof(S2A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(F2A)=1-
 FVAR(1)
 Sof(C43)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(S2)=Sof(O2)=Sof(O3)=Sof(O1)=FVAR(1)
6.a Free rotating group:
 C43(F2,F3,F4,S2,O2,O3,O1)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C16(H16), C17(H17), C29(H29), C28(H28), C26(H26),
 C42(H42), C20(H20), C2(H2), C38(H38), C8(H8), C27(H27), C6(H6), C32(H32),
 C41(H41), C40(H40), C12(H12), C36(H36), C10(H10), C35(H35), C39(H39), C9(H9),
 C4(H4), C34(H34), C33(H33), C5(H5), C11(H11), C3(H3), C21(H21), C23(H23),
 C22(H22)
;
_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 0.67251(9) 0.36150(3) 0.46743(9) 0.0440(4) Uani 1 1 d . . . . .
P1 P 0.39855(10) 0.33843(4) 0.36962(10) 0.0485(4) Uani 1 1 d . . . . .
P2 P 0.68836(10) 0.29650(4) 0.28495(10) 0.0498(4) Uani 1 1 d . . . . .
F1 F 0.8296(4) 0.33253(13) 0.7101(3) 0.0883(11) Uani 1 1 d . . . . .
C13 C 0.4412(4) 0.38607(14) 0.2974(3) 0.0425(9) Uani 1 1 d . . . . .
C18 C 0.5654(4) 0.39680(14) 0.3434(3) 0.0438(9) Uani 1 1 d . . . . .
C30 C 0.8239(4) 0.33193(15) 0.3853(4) 0.0499(10) Uani 1 1 d . . . . .
C37 C 0.6974(4) 0.29682(17) 0.1458(4) 0.0532(10) Uani 1 1 d . . . . .
C1 C 0.3711(4) 0.37211(17) 0.4787(4) 0.0523(10) Uani 1 1 d . . . . .
C7 C 0.2458(4) 0.32211(16) 0.2499(4) 0.0491(10) Uani 1 1 d . . . . .
C25 C 0.8138(4) 0.36460(14) 0.4614(4) 0.0468(9) Uani 1 1 d . . . . .
C19 C 0.7023(4) 0.39581(16) 0.5967(4) 0.0499(10) Uani 1 1 d . . . . .
C31 C 0.7263(4) 0.23581(17) 0.3403(4) 0.0537(11) Uani 1 1 d . . . . .
C15 C 0.3996(5) 0.44637(17) 0.1462(4) 0.0612(12) Uani 1 1 d . . . . .
H15 H 0.342867 0.463287 0.078635 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3591(4) 0.41188(17) 0.1969(4) 0.0552(11) Uani 1 1 d . . . . .
H14 H 0.275455 0.405969 0.162786 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5225(5) 0.45582(17) 0.1946(4) 0.0608(12) Uani 1 1 d . . . . .
H16 H 0.548634 0.478987 0.159685 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6068(4) 0.43111(16) 0.2944(4) 0.0568(11) Uani 1 1 d . . . . .
H17 H 0.690269 0.437432 0.328226 0.068 Uiso 1 1 calc R U . . .
C29 C 0.9365(5) 0.33113(18) 0.3855(5) 0.0593(12) Uani 1 1 d . . . . .
H29 H 0.948630 0.309496 0.336603 0.071 Uiso 1 1 calc R U . . .
C28 C 1.0282(4) 0.36201(19) 0.4571(5) 0.0636(13) Uani 1 1 d . . . . .
H28 H 1.101913 0.360844 0.455780 0.076 Uiso 1 1 calc R U . . .
C26 C 0.9042(4) 0.39670(17) 0.5339(4) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.892181 0.418591 0.582263 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6855(5) 0.3412(2) 0.0898(5) 0.0674(13) Uani 1 1 d . . . . .
H42 H 0.685750 0.369080 0.129912 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6508(5) 0.43873(18) 0.5938(5) 0.0631(12) Uani 1 1 d . . . . .
H20 H 0.599666 0.452993 0.519418 0.076 Uiso 1 1 calc R U . . .
C2 C 0.4064(5) 0.3483(3) 0.5889(4) 0.0736(15) Uani 1 1 d . . . . .
H2 H 0.439981 0.317808 0.602514 0.088 Uiso 1 1 calc R U . . .
C38 C 0.6987(5) 0.25535(18) 0.0862(4) 0.0604(11) Uani 1 1 d . . . . .
H38 H 0.705674 0.225758 0.122245 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1370(4) 0.3421(2) 0.2301(5) 0.0649(13) Uani 1 1 d . . . . .
H8 H 0.137696 0.366534 0.280133 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7797(5) 0.3753(2) 0.7090(5) 0.0684(13) Uani 1 1 d . . . . .
C27 C 1.0156(4) 0.39465(19) 0.5309(5) 0.0627(12) Uani 1 1 d . . . . .
H27 H 1.079683 0.415223 0.578469 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3261(5) 0.4176(2) 0.4645(5) 0.0658(13) Uani 1 1 d . . . . .
H6 H 0.303871 0.433711 0.392468 0.079 Uiso 1 1 calc R U . . .
C32 C 0.8408(5) 0.2189(2) 0.4259(5) 0.0671(13) Uani 1 1 d . . . . .
H32 H 0.907531 0.239505 0.461977 0.081 Uiso 1 1 calc R U . . .
C41 C 0.6736(6) 0.3438(3) -0.0226(6) 0.0841(17) Uani 1 1 d . . . . .
H41 H 0.664869 0.373263 -0.059567 0.101 Uiso 1 1 calc R U . . .
C40 C 0.6745(5) 0.3013(3) -0.0841(5) 0.0821(18) Uani 1 1 d . . . . .
H40 H 0.664841 0.303121 -0.161602 0.099 Uiso 1 1 calc R U . . .
C12 C 0.2408(5) 0.28422(19) 0.1749(5) 0.0713(14) Uani 1 1 d . . . . .
H12 H 0.312873 0.269459 0.187746 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6294(5) 0.2035(2) 0.2948(5) 0.0753(16) Uani 1 1 d . . . . .
H36 H 0.550701 0.214284 0.241071 0.090 Uiso 1 1 calc R U . . .
C10 C 0.0253(6) 0.2898(2) 0.0632(6) 0.0809(17) Uani 1 1 d . . . . .
H10 H -0.049017 0.279452 -0.000730 0.097 Uiso 1 1 calc R U . . .
C35 C 0.6463(7) 0.1571(2) 0.3264(5) 0.0862(19) Uani 1 1 d . . . . .
H35 H 0.580731 0.135874 0.291579 0.103 Uiso 1 1 calc R U . . .
C39 C 0.6894(6) 0.2584(2) -0.0297(5) 0.0796(16) Uani 1 1 d . . . . .
H39 H 0.693596 0.230845 -0.068438 0.096 Uiso 1 1 calc R U . . .
C9 C 0.0258(5) 0.3260(2) 0.1356(5) 0.0762(16) Uani 1 1 d . . . . .
H9 H -0.047579 0.339854 0.121917 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3420(5) 0.4161(3) 0.6579(5) 0.0802(17) Uani 1 1 d . . . . .
H4 H 0.328804 0.430722 0.716522 0.096 Uiso 1 1 calc R U . . .
C34 C 0.7611(7) 0.1412(2) 0.4103(5) 0.0822(18) Uani 1 1 d . . . . .
H34 H 0.773066 0.109415 0.434207 0.099 Uiso 1 1 calc R U . . .
C33 C 0.8544(6) 0.1715(2) 0.4570(6) 0.0869(19) Uani 1 1 d . . . . .
H33 H 0.931855 0.160215 0.512678 0.104 Uiso 1 1 calc R U . . .
C5 C 0.3133(6) 0.4396(2) 0.5527(6) 0.0834(17) Uani 1 1 d . . . . .
H5 H 0.284768 0.470854 0.541678 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1297(7) 0.2689(2) 0.0826(6) 0.0881(18) Uani 1 1 d . . . . .
H11 H 0.127050 0.243897 0.033133 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3899(7) 0.3715(4) 0.6766(5) 0.098(2) Uani 1 1 d . . . . .
H3 H 0.412040 0.356144 0.749594 0.117 Uiso 1 1 calc R U . . .
C21 C 0.6727(7) 0.4614(3) 0.6979(6) 0.0883(19) Uani 1 1 d . . . . .
H21 H 0.635409 0.490552 0.694095 0.106 Uiso 1 1 calc R U . . .
C23 C 0.8056(6) 0.3986(3) 0.8146(5) 0.0855(19) Uani 1 1 d . . . . .
H23 H 0.860559 0.385443 0.889202 0.103 Uiso 1 1 calc R U . . .
C22 C 0.7507(7) 0.4410(3) 0.8094(6) 0.0878(19) Uani 1 1 d . . . . .
H22 H 0.765262 0.456244 0.880385 0.105 Uiso 1 1 calc R U . . .
C43 C 0.9655(6) 0.4932(2) 0.1785(6) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
F2 F 1.0482(6) 0.5144(4) 0.2797(7) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
F3 F 0.9505(8) 0.5204(3) 0.0862(8) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
F4 F 1.0109(8) 0.4517(3) 0.1691(9) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
S2 S 0.8204(6) 0.4853(3) 0.1780(7) 0.1014(10) Uani 0.519(6) 1 d DG U P A -1
O2 O 0.8509(9) 0.4543(4) 0.2795(10) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
O3 O 0.7882(8) 0.5332(3) 0.1919(10) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
O1 O 0.7421(6) 0.4642(4) 0.0611(9) 0.1574(16) Uani 0.519(6) 1 d DG U P A -1
F3A F 0.9785(12) 0.5435(5) 0.1806(12) 0.1574(16) Uani 0.481(6) 1 d D . P A -2
C43A C 0.9768(14) 0.4961(5) 0.1948(14) 0.1574(16) Uani 0.481(6) 1 d D . P A -2
F1A F 0.9940(13) 0.4716(5) 0.1148(12) 0.1574(16) Uani 0.481(6) 1 d D . P A -2
S2A S 0.8379(7) 0.4806(3) 0.1883(8) 0.1014(10) Uani 0.481(6) 1 d D . P A -2
O1A O 0.7415(13) 0.4817(6) 0.0711(12) 0.1574(16) Uani 0.481(6) 1 d D . P A -2
O2A O 0.8645(15) 0.4317(5) 0.2390(14) 0.1574(16) Uani 0.481(6) 1 d D . P A -2
O3A O 0.8217(15) 0.5068(6) 0.2745(14) 0.1574(16) Uani 0.481(6) 1 d D . P A -2
F2A F 1.0699(12) 0.4841(5) 0.3050(11) 0.1574(16) Uani 0.481(6) 1 d D . P A -2


_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 C18 1.783(4) . ?
S1 C25 1.807(4) . ?
S1 C19 1.773(4) . ?
P1 C13 1.838(4) . ?
P1 C1 1.839(5) . ?
P1 C7 1.821(4) . ?
P2 C30 1.833(4) . ?
P2 C37 1.820(5) . ?
P2 C31 1.812(5) . ?
F1 C24 1.348(7) . ?
C13 C18 1.398(6) . ?
C13 C14 1.384(6) . ?
C18 C17 1.376(6) . ?
C30 C25 1.378(6) . ?
C30 C29 1.407(6) . ?
C37 C42 1.404(7) . ?
C37 C38 1.390(7) . ?
C1 C2 1.408(7) . ?
C1 C6 1.369(8) . ?
C7 C8 1.376(7) . ?
C7 C12 1.406(7) . ?
C25 C26 1.383(6) . ?
C19 C20 1.356(7) . ?
C19 C24 1.394(7) . ?
C31 C32 1.388(7) . ?
C31 C36 1.391(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(7) . ?
C15 C16 1.372(8) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(7) . ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.366(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.371(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.412(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.359(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.417(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(7) . ?
C24 C23 1.377(8) . ?
C27 H27 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.353(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(8) . ?
C41 H41 0.9300 . ?
C41 C40 1.424(10) . ?
C40 H40 0.9300 . ?
C40 C39 1.353(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.348(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(8) . ?
C10 C11 1.339(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.375(9) . ?
C39 H39 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.367(9) . ?
C4 C3 1.357(11) . ?
C34 H34 0.9300 . ?
C34 C33 1.324(9) . ?
C33 H33 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.356(10) . ?
C22 H22 0.9300 . ?
C43 F2 1.3281 . ?
C43 F3 1.3294 . ?
C43 F4 1.3257 . ?
C43 S2 1.8235 . ?
S2 O2 1.4396 . ?
S2 O3 1.4372 . ?
S2 O1 1.4423 . ?
F3A C43A 1.342(13) . ?
C43A F1A 1.325(13) . ?
C43A S2A 1.751(14) . ?
C43A F2A 1.351(13) . ?
S2A O1A 1.380(11) . ?
S2A O2A 1.481(12) . ?
S2A O3A 1.410(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C25 105.29(19) . . ?
C19 S1 C18 103.84(19) . . ?
C19 S1 C25 104.2(2) . . ?
C13 P1 C1 101.92(19) . . ?
C7 P1 C13 102.08(19) . . ?
C7 P1 C1 104.4(2) . . ?
C37 P2 C30 101.2(2) . . ?
C31 P2 C30 105.2(2) . . ?
C31 P2 C37 104.5(2) . . ?
C18 C13 P1 118.8(3) . . ?
C14 C13 P1 124.9(3) . . ?
C14 C13 C18 116.2(4) . . ?
C13 C18 S1 116.7(3) . . ?
C17 C18 S1 120.0(3) . . ?
C17 C18 C13 123.3(4) . . ?
C25 C30 P2 118.4(3) . . ?
C25 C30 C29 116.3(4) . . ?
C29 C30 P2 125.1(3) . . ?
C42 C37 P2 116.8(4) . . ?
C38 C37 P2 123.0(4) . . ?
C38 C37 C42 119.6(5) . . ?
C2 C1 P1 114.7(4) . . ?
C6 C1 P1 126.5(4) . . ?
C6 C1 C2 118.7(5) . . ?
C8 C7 P1 126.1(4) . . ?
C8 C7 C12 118.1(4) . . ?
C12 C7 P1 115.7(4) . . ?
C30 C25 S1 115.0(3) . . ?
C30 C25 C26 124.9(4) . . ?
C26 C25 S1 120.0(3) . . ?
C20 C19 S1 125.0(4) . . ?
C20 C19 C24 118.5(5) . . ?
C24 C19 S1 116.4(4) . . ?
C32 C31 P2 126.7(4) . . ?
C32 C31 C36 117.2(5) . . ?
C36 C31 P2 116.1(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 H17 120.7 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 118.8 . . ?
C29 C28 C27 122.4(4) . . ?
C27 C28 H28 118.8 . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.8(4) . . ?
C27 C26 H26 121.6 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(6) . . ?
C41 C42 H42 119.8 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(6) . . ?
C21 C20 H20 119.4 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.9 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
F1 C24 C19 117.6(5) . . ?
F1 C24 C23 121.7(5) . . ?
C23 C24 C19 120.7(6) . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32 120.3 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(6) . . ?
C35 C36 H36 119.1 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.2(5) . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(7) . . ?
C22 C21 H21 120.0 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
F2 C43 F3 107.4 . . ?
F2 C43 S2 111.1 . . ?
F3 C43 S2 110.8 . . ?
F4 C43 F2 108.3 . . ?
F4 C43 F3 107.8 . . ?
F4 C43 S2 111.2 . . ?
O2 S2 C43 104.0 . . ?
O2 S2 O1 114.7 . . ?
O3 S2 C43 102.9 . . ?
O3 S2 O2 115.0 . . ?
O3 S2 O1 114.8 . . ?
O1 S2 C43 103.1 . . ?
F3A C43A S2A 108.7(11) . . ?
F3A C43A F2A 108.7(13) . . ?
F1A C43A F3A 113.0(14) . . ?
F1A C43A S2A 111.3(11) . . ?
F1A C43A F2A 106.3(13) . . ?
F2A C43A S2A 108.6(11) . . ?
O1A S2A C43A 111.6(9) . . ?
O1A S2A O2A 112.3(10) . . ?
O1A S2A O3A 116.0(11) . . ?
O2A S2A C43A 101.7(9) . . ?
O3A S2A C43A 110.4(9) . . ?
O3A S2A O2A 103.6(11) . . ?

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 C18 C17 C16 176.2(3) . . . . ?
S1 C25 C26 C27 175.4(4) . . . . ?
S1 C19 C20 C21 175.7(4) . . . . ?
S1 C19 C24 F1 3.1(6) . . . . ?
S1 C19 C24 C23 -178.3(4) . . . . ?
P1 C13 C18 S1 1.7(4) . . . . ?
P1 C13 C18 C17 178.7(3) . . . . ?
P1 C13 C14 C15 -178.2(3) . . . . ?
P1 C1 C2 C3 179.4(4) . . . . ?
P1 C1 C6 C5 -177.8(4) . . . . ?
P1 C7 C8 C9 -179.4(4) . . . . ?
P1 C7 C12 C11 179.4(5) . . . . ?
P2 C30 C25 S1 9.0(5) . . . . ?
P2 C30 C25 C26 -173.9(4) . . . . ?
P2 C30 C29 C28 174.4(4) . . . . ?
P2 C37 C42 C41 -170.5(4) . . . . ?
P2 C37 C38 C39 171.6(4) . . . . ?
P2 C31 C32 C33 -179.2(5) . . . . ?
P2 C31 C36 C35 178.2(5) . . . . ?
F1 C24 C23 C22 -178.2(6) . . . . ?
C13 P1 C1 C2 -144.5(4) . . . . ?
C13 P1 C1 C6 32.4(5) . . . . ?
C13 P1 C7 C8 -89.4(5) . . . . ?
C13 P1 C7 C12 93.2(4) . . . . ?
C13 C18 C17 C16 -0.7(7) . . . . ?
C18 S1 C25 C30 -85.3(3) . . . . ?
C18 S1 C25 C26 97.5(4) . . . . ?
C18 S1 C19 C20 0.3(4) . . . . ?
C18 S1 C19 C24 176.7(4) . . . . ?
C18 C13 C14 C15 -0.2(6) . . . . ?
C30 P2 C37 C42 -63.9(4) . . . . ?
C30 P2 C37 C38 124.9(4) . . . . ?
C30 P2 C31 C32 -10.2(5) . . . . ?
C30 P2 C31 C36 167.4(4) . . . . ?
C30 C25 C26 C27 -1.6(7) . . . . ?
C30 C29 C28 C27 0.0(8) . . . . ?
C37 P2 C30 C25 138.9(4) . . . . ?
C37 P2 C30 C29 -36.2(4) . . . . ?
C37 P2 C31 C32 95.9(5) . . . . ?
C37 P2 C31 C36 -86.5(4) . . . . ?
C37 C42 C41 C40 -0.7(9) . . . . ?
C37 C38 C39 C40 -2.6(8) . . . . ?
C1 P1 C13 C18 93.6(3) . . . . ?
C1 P1 C13 C14 -88.4(4) . . . . ?
C1 P1 C7 C8 16.5(5) . . . . ?
C1 P1 C7 C12 -160.9(4) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C6 C5 C4 -1.9(9) . . . . ?
C7 P1 C13 C18 -158.6(3) . . . . ?
C7 P1 C13 C14 19.4(4) . . . . ?
C7 P1 C1 C2 109.5(4) . . . . ?
C7 P1 C1 C6 -73.6(5) . . . . ?
C7 C8 C9 C10 0.7(9) . . . . ?
C7 C12 C11 C10 -0.1(10) . . . . ?
C25 S1 C18 C13 155.3(3) . . . . ?
C25 S1 C18 C17 -21.8(4) . . . . ?
C25 S1 C19 C20 110.3(4) . . . . ?
C25 S1 C19 C24 -73.3(4) . . . . ?
C25 C30 C29 C28 -0.8(7) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C19 S1 C18 C13 -95.4(3) . . . . ?
C19 S1 C18 C17 87.5(4) . . . . ?
C19 S1 C25 C30 165.7(3) . . . . ?
C19 S1 C25 C26 -11.5(4) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
C19 C24 C23 C22 3.3(9) . . . . ?
C31 P2 C30 C25 -112.5(4) . . . . ?
C31 P2 C30 C29 72.4(4) . . . . ?
C31 P2 C37 C42 -173.1(4) . . . . ?
C31 P2 C37 C38 15.8(4) . . . . ?
C31 C32 C33 C34 -1.9(10) . . . . ?
C31 C36 C35 C34 3.3(10) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C14 C13 C18 S1 -176.5(3) . . . . ?
C14 C13 C18 C17 0.5(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C16 C15 C14 C13 0.0(7) . . . . ?
C29 C30 C25 S1 -175.5(3) . . . . ?
C29 C30 C25 C26 1.6(7) . . . . ?
C29 C28 C27 C26 0.1(8) . . . . ?
C42 C37 C38 C39 0.7(7) . . . . ?
C42 C41 C40 C39 -1.2(9) . . . . ?
C20 C19 C24 F1 179.8(5) . . . . ?
C20 C19 C24 C23 -1.6(8) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C2 C1 C6 C5 -1.0(8) . . . . ?
C38 C37 C42 C41 0.9(8) . . . . ?
C8 C7 C12 C11 1.8(8) . . . . ?
C24 C19 C20 C21 -0.6(8) . . . . ?
C24 C23 C22 C21 -2.7(10) . . . . ?
C6 C1 C2 C3 2.2(8) . . . . ?
C32 C31 C36 C35 -4.0(9) . . . . ?
C41 C40 C39 C38 2.8(9) . . . . ?
C12 C7 C8 C9 -2.1(8) . . . . ?
C36 C31 C32 C33 3.2(8) . . . . ?
C36 C35 C34 C33 -1.7(11) . . . . ?
C35 C34 C33 C32 1.1(11) . . . . ?
C9 C10 C11 C12 -1.3(11) . . . . ?
C5 C4 C3 C2 -2.3(10) . . . . ?
C11 C10 C9 C8 1.1(10) . . . . ?
C3 C4 C5 C6 3.6(9) . . . . ?
F2 C43 S2 O2 -62.5 . . . . ?
F2 C43 S2 O3 57.8 . . . . ?
F2 C43 S2 O1 177.5 . . . . ?
F3 C43 S2 O2 178.2 . . . . ?
F3 C43 S2 O3 -61.5 . . . . ?
F3 C43 S2 O1 58.2 . . . . ?
F4 C43 S2 O2 58.3 . . . . ?
F4 C43 S2 O3 178.6 . . . . ?
F4 C43 S2 O1 -61.7 . . . . ?
F3A C43A S2A O1A 75.4(14) . . . . ?
F3A C43A S2A O2A -164.6(12) . . . . ?
F3A C43A S2A O3A -55.2(15) . . . . ?
F1A C43A S2A O1A -49.7(15) . . . . ?
F1A C43A S2A O2A 70.3(14) . . . . ?
F1A C43A S2A O3A 179.7(13) . . . . ?
F2A C43A S2A O1A -166.4(12) . . . . ?
F2A C43A S2A O2A -46.5(13) . . . . ?
F2A C43A S2A O3A 63.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details            
;
Component 2 rotated by -179.9544° 
around [1.00 0.00 -0.00] (reciprocal) or [0.90 0.00 0.43] (direct)
;
####################################################################### 
# 
# 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_6a_BPh4
_database_code_depnum_ccdc_archive 'CCDC 2119890'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 P2 Pt S, C24 H20 B'
_chemical_formula_sum            'C56 H59 B P2 Pt S'
_chemical_formula_weight         1031.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H59 P2 S Pt B'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6775(2)
_cell_length_b                   15.3273(2)
_cell_length_c                   19.3126(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.4960(10)
_cell_angle_gamma                90
_cell_volume                     4819.76(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44361
_cell_measurement_temperature    293.2(4)
_cell_measurement_theta_max      32.1620
_cell_measurement_theta_min      1.9730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 14 -15 0.0676
-19 -12 -2 0.0857
-13 -14 17 0.0763
10 0 21 0.1889
-7 3 -23 0.1548
-17 14 -1 0.0747
14 -16 -12 0.0692
-12 16 14 0.0775
-22 3 15 0.0791
-10 3 26 0.1122
-10 -18 -7 0.0805
-8 -20 0 0.0789
6 -17 -16 0.0771
19 -5 -19 0.0754
7 20 -7 0.0748

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.6746 14.1242 -15.0616 -0.0088 0.9957 0.0920
-18.9527 -11.7235 -1.5455 0.0068 -0.8130 0.5822
-13.2102 -13.8501 17.2160 0.0087 -0.9787 -0.2049
10.4343 0.1366 21.2024 0.0007 -0.0108 -0.9999
-7.3080 2.5093 -23.2412 -0.0023 0.1966 0.9805
-17.3957 13.7732 -1.3659 0.8554 0.0073 0.5179
13.5155 -16.2749 -11.8953 -0.9993 -0.0088 0.0359
-12.1096 16.1262 14.2474 0.9881 0.0088 -0.1536
-21.7913 3.2807 14.6065 0.7670 -0.6323 0.1094
-10.0484 2.8258 26.2988 0.6134 -0.5052 -0.6071
-9.8756 -18.1880 -6.5455 -0.4771 -0.7205 0.5033
-7.5342 -20.3965 -0.2365 -0.5374 -0.8119 0.2282
6.1181 -17.2153 -16.0350 -0.9096 -0.1685 0.3797
19.1314 -4.8131 -19.0761 -0.8087 0.5768 0.1150
7.1773 20.1813 -6.7412 0.4616 0.8869 0.0161

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83399
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.2(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  29.00   0.50    3.50    --   11.54 -57.00   0.00   72
  2  ω     21.00  46.00   0.50    3.50    --   11.54 -99.00 -60.00   50
  3  ω     18.00  43.00   0.50    3.50    --   11.54-132.00   7.00   50
  4  ω     39.00  79.00   0.50    3.50    --   11.54-178.00 -30.00   80
  5  ω     21.00  46.00   0.50    3.50    --   11.54-137.00-170.00   50
  6  ω    -23.00  16.00   0.50    3.50    --   11.54 -99.00 -60.00   78
  7  ω    -23.00   2.00   0.50    3.50    --  -12.64 -99.00   0.00   50
  8  ω    -55.00 -14.00   0.50    3.50    --   11.54 -57.00   0.00   82
  9  ω    -19.00  21.00   0.50    3.50    --  -12.64 -99.00 -90.00   80
 10  ω    -84.00  -2.00   0.50    3.50    --  -12.64 -57.00  60.00  164
 11  ω    -21.00  24.00   0.50    3.50    --  -12.64 -99.00 120.00   90
 12  ω    -87.00 -45.00   0.50    3.50    --  -12.64-178.00  90.00   84
 13  ω    -88.00 -63.00   0.50    3.50    --  -12.64-178.00 -90.00   50
 14  ω    -86.00 -41.00   0.50    3.50    --  -12.64-178.00-120.00   90
 15  ω    -14.00  83.00   0.50    3.50    --   11.54  77.00-180.00  194
 16  ω     42.00  87.00   0.50    3.50    --   11.54 178.00   0.00   90
 17  ω    -67.00 -42.00   0.50    3.50    --  -12.64 132.00  76.00   50
 18  ω    -69.00 -44.00   0.50    3.50    --  -12.64 137.00-106.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226482000
_diffrn_orient_matrix_UB_12      0.0345880000
_diffrn_orient_matrix_UB_13      0.0109537000
_diffrn_orient_matrix_UB_21      0.0249406000
_diffrn_orient_matrix_UB_22      0.0307414000
_diffrn_orient_matrix_UB_23      -0.0129820000
_diffrn_orient_matrix_UB_31      -0.0276102000
_diffrn_orient_matrix_UB_32      -0.0005988000
_diffrn_orient_matrix_UB_33      -0.0335701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7645
_reflns_number_total             8484
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+2.6772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C16A \\sim C15-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C16A)
Uanis(C16) = Uanis(C16A) = Uanis(C15)
4. Others
 Sof(H15C)=Sof(H15D)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C15(H15C,
 H15D), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C6(H6), C12(H12), C20(H20), C44(H44), C24(H24), C50(H50), C46(H46),
 C48(H48), C40(H40), C34(H34), C2(H2), C26(H26), C29(H29), C10(H10), C52(H52),
 C49(H49), C28(H28), C47(H47), C11(H11), C27(H27), C5(H5), C9(H9), C56(H56),
 C41(H41), C55(H55), C42(H42), C8(H8), C36(H36), C53(H53), C43(H43), C23(H23),
 C35(H35), C37(H37), C3(H3), C54(H54), C4(H4), C21(H21), C22(H22), C38(H38)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C16A(H16A,H16B,H16C), C16(H16D,H16E,
 H16F)
;
_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
Pt1 Pt 0.90911(2) 0.31517(2) 0.31684(2) 0.02974(3) Uani 1 1 d . . . . .
P2 P 0.89687(3) 0.44464(4) 0.25687(3) 0.03281(13) Uani 1 1 d . . . . .
P1 P 0.78067(3) 0.25708(4) 0.29973(3) 0.03236(13) Uani 1 1 d . . . . .
S1 S 0.72944(4) 0.46061(4) 0.32743(4) 0.04667(15) Uani 1 1 d . . . . .
C19 C 0.93912(14) 0.53655(15) 0.31329(13) 0.0399(5) Uani 1 1 d . . . . .
C32 C 0.94677(15) 0.20132(15) 0.37500(14) 0.0459(6) Uani 1 1 d . . . . .
H32A H 0.979372 0.166447 0.350286 0.069 Uiso 1 1 calc R U . . .
H32B H 0.899359 0.168739 0.380448 0.069 Uiso 1 1 calc R U . . .
H32C H 0.978813 0.216654 0.420901 0.069 Uiso 1 1 calc R U . . .
C1 C 0.74198(14) 0.24177(15) 0.38057(12) 0.0381(5) Uani 1 1 d . . . . .
C30 C 0.90374(16) 0.40218(16) 0.11936(13) 0.0460(6) Uani 1 1 d . . . . .
H30 H 0.850218 0.382991 0.116468 0.055 Uiso 1 1 calc R U . . .
C18 C 0.79826(14) 0.49641(16) 0.21268(14) 0.0452(6) Uani 1 1 d . . . . .
H18A H 0.809803 0.541652 0.181091 0.054 Uiso 1 1 calc R U . . .
H18B H 0.764357 0.452811 0.183788 0.054 Uiso 1 1 calc R U . . .
C39 C 0.54474(13) 0.72798(15) 0.39202(12) 0.0366(5) Uani 1 1 d . . . . .
C45 C 0.52869(13) 0.89937(14) 0.37068(11) 0.0343(5) Uani 1 1 d . . . . .
C6 C 0.78905(15) 0.27152(16) 0.44424(13) 0.0448(6) Uani 1 1 d . . . . .
H6 H 0.840631 0.295342 0.445513 0.054 Uiso 1 1 calc R U . . .
C13 C 0.69080(14) 0.31090(15) 0.24217(14) 0.0451(6) Uani 1 1 d . . . . .
H13A H 0.706997 0.331805 0.199802 0.054 Uiso 1 1 calc R U . . .
H13B H 0.648181 0.267501 0.227500 0.054 Uiso 1 1 calc R U . . .
C12 C 0.74594(16) 0.07511(16) 0.27836(16) 0.0538(7) Uani 1 1 d . . . . .
H12 H 0.725700 0.075285 0.319612 0.065 Uiso 1 1 calc R U . . .
C25 C 0.94662(14) 0.44022(14) 0.18194(12) 0.0364(5) Uani 1 1 d . . . . .
C51 C 0.62565(15) 0.80336(15) 0.30146(13) 0.0408(6) Uani 1 1 d . . . . .
C31 C 1.03570(14) 0.34296(18) 0.34200(15) 0.0520(7) Uani 1 1 d . . . . .
H31A H 1.055448 0.340615 0.392494 0.078 Uiso 1 1 calc R U . . .
H31B H 1.044943 0.400232 0.325171 0.078 Uiso 1 1 calc R U . . .
H31C H 1.064453 0.300718 0.319820 0.078 Uiso 1 1 calc R U . . .
C7 C 0.77684(14) 0.15138(15) 0.25553(13) 0.0385(5) Uani 1 1 d . . . . .
C20 C 0.94436(18) 0.52803(17) 0.38559(14) 0.0562(7) Uani 1 1 d . . . . .
H20 H 0.934210 0.474167 0.404149 0.067 Uiso 1 1 calc R U . . .
C33 C 0.67338(14) 0.83888(18) 0.43947(12) 0.0425(6) Uani 1 1 d . . . . .
C44 C 0.50112(15) 0.67510(16) 0.33791(14) 0.0468(6) Uani 1 1 d . . . . .
H44 H 0.503552 0.687856 0.291331 0.056 Uiso 1 1 calc R U . . .
C14 C 0.65451(14) 0.38700(17) 0.27584(16) 0.0543(7) Uani 1 1 d . . . . .
H14A H 0.620475 0.363833 0.306378 0.065 Uiso 1 1 calc R U . . .
H14B H 0.619145 0.420146 0.238551 0.065 Uiso 1 1 calc R U . . .
C24 C 0.95416(17) 0.61767(16) 0.28689(15) 0.0533(7) Uani 1 1 d . . . . .
H24 H 0.950200 0.624865 0.238453 0.064 Uiso 1 1 calc R U . . .
C50 C 0.46944(15) 0.90227(17) 0.41177(13) 0.0470(6) Uani 1 1 d . . . . .
H50 H 0.461761 0.852676 0.437314 0.056 Uiso 1 1 calc R U . . .
C17 C 0.74974(16) 0.53618(16) 0.26244(15) 0.0523(7) Uani 1 1 d . . . . .
H17A H 0.697946 0.557864 0.234878 0.063 Uiso 1 1 calc R U . . .
H17B H 0.779983 0.585499 0.286535 0.063 Uiso 1 1 calc R U . . .
C46 C 0.53375(15) 0.97550(17) 0.33178(14) 0.0478(6) Uani 1 1 d . . . . .
H46 H 0.570884 0.977339 0.302154 0.057 Uiso 1 1 calc R U . . .
C48 C 0.42983(19) 1.04853(19) 0.37839(16) 0.0622(8) Uani 1 1 d . . . . .
H48 H 0.398218 1.097804 0.381396 0.075 Uiso 1 1 calc R U . . .
C40 C 0.53778(17) 0.70388(17) 0.46028(14) 0.0504(6) Uani 1 1 d . . . . .
H40 H 0.565568 0.736537 0.498612 0.061 Uiso 1 1 calc R U . . .
C34 C 0.70042(16) 0.9234(2) 0.45561(15) 0.0596(8) Uani 1 1 d . . . . .
H34 H 0.669239 0.969252 0.432305 0.072 Uiso 1 1 calc R U . . .
C2 C 0.66452(16) 0.20728(18) 0.38051(15) 0.0528(7) Uani 1 1 d . . . . .
H2 H 0.631498 0.187956 0.338168 0.063 Uiso 1 1 calc R U . . .
C26 C 1.02654(16) 0.46639(18) 0.18480(15) 0.0536(7) Uani 1 1 d . . . . .
H26 H 1.056795 0.491992 0.225891 0.064 Uiso 1 1 calc R U . . .
C29 C 0.93902(19) 0.39243(18) 0.06177(14) 0.0567(7) Uani 1 1 d . . . . .
H29 H 0.908933 0.368044 0.020082 0.068 Uiso 1 1 calc R U . . .
C10 C 0.77551(19) -0.00315(18) 0.18000(19) 0.0675(9) Uani 1 1 d . . . . .
H10 H 0.773471 -0.054413 0.153922 0.081 Uiso 1 1 calc R U . . .
B1 B 0.59311(16) 0.81663(18) 0.37556(14) 0.0363(6) Uani 1 1 d . . . . .
C52 C 0.57375(19) 0.8134(2) 0.23465(14) 0.0600(8) Uani 1 1 d . . . . .
H52 H 0.520014 0.831534 0.232311 0.072 Uiso 1 1 calc R U . . .
C49 C 0.42143(18) 0.9747(2) 0.41668(16) 0.0609(8) Uani 1 1 d . . . . .
H49 H 0.383677 0.973529 0.445752 0.073 Uiso 1 1 calc R U . . .
C28 C 1.0180(2) 0.41844(18) 0.06563(16) 0.0608(8) Uani 1 1 d . . . . .
H28 H 1.041985 0.411522 0.026749 0.073 Uiso 1 1 calc R U . . .
C47 C 0.48562(18) 1.04814(17) 0.33572(16) 0.0587(8) Uani 1 1 d . . . . .
H47 H 0.491239 1.097367 0.309028 0.070 Uiso 1 1 calc R U . . .
C11 C 0.74515(18) -0.00108(17) 0.2400(2) 0.0672(9) Uani 1 1 d . . . . .
H11 H 0.723586 -0.051664 0.255425 0.081 Uiso 1 1 calc R U . . .
C27 C 1.06185(19) 0.4547(2) 0.12685(18) 0.0672(8) Uani 1 1 d . . . . .
H27 H 1.115971 0.471762 0.129605 0.081 Uiso 1 1 calc R U . . .
C5 C 0.76007(19) 0.2661(2) 0.50572(15) 0.0607(8) Uani 1 1 d . . . . .
H5 H 0.792313 0.286083 0.548191 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8092(2) 0.0711(2) 0.15828(17) 0.0721(9) Uani 1 1 d . . . . .
H9 H 0.831456 0.069656 0.118123 0.086 Uiso 1 1 calc R U . . .
C56 C 0.70491(16) 0.77729(16) 0.29963(14) 0.0472(6) Uani 1 1 d . . . . .
H56 H 0.742681 0.769415 0.342264 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4912(2) 0.6333(2) 0.47313(17) 0.0665(8) Uani 1 1 d . . . . .
H41 H 0.488637 0.619473 0.519496 0.080 Uiso 1 1 calc R U . . .
C55 C 0.7300(2) 0.76249(17) 0.23642(18) 0.0635(8) Uani 1 1 d . . . . .
H55 H 0.783908 0.745720 0.237726 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4486(2) 0.5834(2) 0.41801(19) 0.0687(9) Uani 1 1 d . . . . .
H42 H 0.416614 0.536582 0.426522 0.082 Uiso 1 1 calc R U . . .
C8 C 0.81000(19) 0.14764(18) 0.19586(15) 0.0580(7) Uani 1 1 d . . . . .
H8 H 0.833177 0.197476 0.180889 0.070 Uiso 1 1 calc R U . . .
C36 C 0.81910(19) 0.8782(3) 0.54061(18) 0.0877(13) Uani 1 1 d . . . . .
H36 H 0.866893 0.891281 0.573773 0.105 Uiso 1 1 calc R U . . .
C53 C 0.5984(2) 0.7976(2) 0.17180(16) 0.0755(10) Uani 1 1 d . . . . .
H53 H 0.561077 0.804533 0.128777 0.091 Uiso 1 1 calc R U . . .
C43 C 0.45434(17) 0.60444(19) 0.35047(17) 0.0611(8) Uani 1 1 d . . . . .
H43 H 0.426635 0.571010 0.312593 0.073 Uiso 1 1 calc R U . . .
C23 C 0.9750(2) 0.68790(19) 0.3322(2) 0.0764(10) Uani 1 1 d . . . . .
H23 H 0.985838 0.741878 0.314163 0.092 Uiso 1 1 calc R U . . .
C35 C 0.77173(19) 0.9429(3) 0.50485(19) 0.0831(11) Uani 1 1 d . . . . .
H35 H 0.787362 1.000789 0.513539 0.100 Uiso 1 1 calc R U . . .
C37 C 0.79497(19) 0.7931(3) 0.52678(18) 0.0863(12) Uani 1 1 d . . . . .
H37 H 0.826779 0.748099 0.550721 0.104 Uiso 1 1 calc R U . . .
C3 C 0.63638(19) 0.2015(2) 0.44222(17) 0.0657(8) Uani 1 1 d . . . . .
H3 H 0.585086 0.177314 0.441602 0.079 Uiso 1 1 calc R U . . .
C54 C 0.6764(2) 0.7723(2) 0.17237(17) 0.0711(9) Uani 1 1 d . . . . .
H54 H 0.693107 0.761773 0.130201 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6840(2) 0.2314(2) 0.50474(17) 0.0682(8) Uani 1 1 d . . . . .
H4 H 0.664693 0.228220 0.546390 0.082 Uiso 1 1 calc R U . . .
C21 C 0.9645(3) 0.5987(2) 0.43034(17) 0.0856(11) Uani 1 1 d . . . . .
H21 H 0.967676 0.592377 0.478749 0.103 Uiso 1 1 calc R U . . .
C22 C 0.9798(3) 0.6781(2) 0.4033(2) 0.0935(13) Uani 1 1 d . . . . .
H22 H 0.993419 0.725641 0.433543 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6656(2) 0.5291(3) 0.3695(2) 0.0934(11) Uani 1 1 d D . . . .
H15C H 0.693153 0.584401 0.382413 0.112 Uiso 0.670(9) 1 calc R U P A 2
H15D H 0.614306 0.540919 0.336214 0.112 Uiso 0.670(9) 1 calc R U P A 2
H15A H 0.670097 0.589598 0.356043 0.112 Uiso 0.330(9) 1 calc R U P A 1
H15B H 0.608569 0.511476 0.355289 0.112 Uiso 0.330(9) 1 calc R U P A 1
C38 C 0.72322(17) 0.7737(2) 0.47719(15) 0.0650(8) Uani 1 1 d . . . . .
H38 H 0.707994 0.715624 0.468911 0.078 Uiso 1 1 calc R U . . .
C16A C 0.6971(10) 0.5180(9) 0.4524(6) 0.0934(11) Uani 0.330(9) 1 d D . P A 1
H16A H 0.662998 0.551651 0.476644 0.140 Uiso 0.330(9) 1 calc R U P A 1
H16B H 0.752773 0.538058 0.466144 0.140 Uiso 0.330(9) 1 calc R U P A 1
H16C H 0.694450 0.457583 0.464845 0.140 Uiso 0.330(9) 1 calc R U P A 1
C16 C 0.6486(5) 0.4889(4) 0.4316(4) 0.0934(11) Uani 0.670(9) 1 d D . P A 2
H16D H 0.699056 0.480577 0.465959 0.140 Uiso 0.670(9) 1 calc R U P A 2
H16E H 0.622759 0.433425 0.419284 0.140 Uiso 0.670(9) 1 calc R U P A 2
H16F H 0.612674 0.525706 0.451357 0.140 Uiso 0.670(9) 1 calc R U P A 2


_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
Pt1 P2 2.2844(6) . ?
Pt1 P1 2.2768(6) . ?
Pt1 C32 2.097(2) . ?
Pt1 C31 2.105(2) . ?
P2 C19 1.826(2) . ?
P2 C18 1.859(2) . ?
P2 C25 1.819(2) . ?
P1 C1 1.829(2) . ?
P1 C13 1.855(2) . ?
P1 C7 1.826(2) . ?
S1 C14 1.813(3) . ?
S1 C17 1.793(3) . ?
S1 C15 1.809(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.387(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C1 C6 1.385(3) . ?
C1 C2 1.396(3) . ?
C30 H30 0.9300 . ?
C30 C25 1.392(3) . ?
C30 C29 1.374(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.512(4) . ?
C39 C44 1.396(3) . ?
C39 C40 1.398(3) . ?
C39 B1 1.646(3) . ?
C45 C50 1.395(3) . ?
C45 C46 1.400(3) . ?
C45 B1 1.652(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(4) . ?
C12 H12 0.9300 . ?
C12 C7 1.388(3) . ?
C12 C11 1.381(4) . ?
C25 C26 1.382(3) . ?
C51 B1 1.649(4) . ?
C51 C52 1.398(4) . ?
C51 C56 1.389(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C7 C8 1.383(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C33 C34 1.385(4) . ?
C33 B1 1.648(3) . ?
C33 C38 1.399(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.383(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.385(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.384(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(4) . ?
C48 C47 1.370(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.363(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(5) . ?
C10 C9 1.374(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(4) . ?
C49 H49 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.367(4) . ?
C47 H47 0.9300 . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.372(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.378(4) . ?
C56 H56 0.9300 . ?
C56 C55 1.392(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.369(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(4) . ?
C8 H8 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.359(5) . ?
C36 C37 1.374(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.356(5) . ?
C43 H43 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.368(5) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.393(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C54 H54 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9300 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16A 1.582(12) . ?
C15 C16 1.430(6) . ?
C38 H38 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 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
P1 Pt1 P2 106.74(2) . . ?
C32 Pt1 P2 168.00(7) . . ?
C32 Pt1 P1 85.16(7) . . ?
C32 Pt1 C31 82.85(10) . . ?
C31 Pt1 P2 85.20(7) . . ?
C31 Pt1 P1 167.89(7) . . ?
C19 P2 Pt1 112.76(8) . . ?
C19 P2 C18 97.67(11) . . ?
C18 P2 Pt1 125.22(8) . . ?
C25 P2 Pt1 111.41(7) . . ?
C25 P2 C19 108.65(11) . . ?
C25 P2 C18 99.27(11) . . ?
C1 P1 Pt1 114.89(8) . . ?
C1 P1 C13 100.37(12) . . ?
C13 P1 Pt1 121.72(8) . . ?
C7 P1 Pt1 110.58(8) . . ?
C7 P1 C1 107.59(11) . . ?
C7 P1 C13 99.93(11) . . ?
C17 S1 C14 103.26(13) . . ?
C17 S1 C15 99.10(16) . . ?
C15 S1 C14 101.87(17) . . ?
C20 C19 P2 117.41(18) . . ?
C20 C19 C24 118.5(2) . . ?
C24 C19 P2 123.31(19) . . ?
Pt1 C32 H32A 109.5 . . ?
Pt1 C32 H32B 109.5 . . ?
Pt1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C1 P1 118.61(18) . . ?
C6 C1 C2 118.2(2) . . ?
C2 C1 P1 123.05(19) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C25 121.2(2) . . ?
P2 C18 H18A 108.5 . . ?
P2 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C17 C18 P2 114.97(18) . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C44 C39 C40 114.6(2) . . ?
C44 C39 B1 122.2(2) . . ?
C40 C39 B1 123.0(2) . . ?
C50 C45 C46 114.3(2) . . ?
C50 C45 B1 121.6(2) . . ?
C46 C45 B1 123.8(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
P1 C13 H13A 108.4 . . ?
P1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 P1 115.40(18) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C30 C25 P2 117.99(18) . . ?
C26 C25 P2 124.04(19) . . ?
C26 C25 C30 117.8(2) . . ?
C52 C51 B1 122.2(2) . . ?
C56 C51 B1 123.5(2) . . ?
C56 C51 C52 114.3(2) . . ?
Pt1 C31 H31A 109.5 . . ?
Pt1 C31 H31B 109.5 . . ?
Pt1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C7 P1 125.2(2) . . ?
C8 C7 P1 116.52(18) . . ?
C8 C7 C12 118.2(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C34 C33 B1 122.3(2) . . ?
C34 C33 C38 115.0(2) . . ?
C38 C33 B1 122.5(2) . . ?
C39 C44 H44 118.5 . . ?
C43 C44 C39 123.0(3) . . ?
C43 C44 H44 118.5 . . ?
S1 C14 H14A 108.5 . . ?
S1 C14 H14B 108.5 . . ?
C13 C14 S1 114.88(16) . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C45 C50 H50 118.1 . . ?
C49 C50 C45 123.8(3) . . ?
C49 C50 H50 118.1 . . ?
S1 C17 H17A 109.0 . . ?
S1 C17 H17B 109.0 . . ?
C18 C17 S1 113.11(17) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H46 118.7 . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.8(3) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.7(3) . . ?
C41 C40 H40 118.7 . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.0(3) . . ?
C35 C34 H34 118.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C39 B1 C45 107.75(18) . . ?
C39 B1 C51 109.44(19) . . ?
C39 B1 C33 112.26(19) . . ?
C51 B1 C45 112.17(19) . . ?
C33 B1 C45 107.27(19) . . ?
C33 B1 C51 107.99(19) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 123.2(3) . . ?
C53 C52 H52 118.4 . . ?
C50 C49 H49 120.2 . . ?
C48 C49 C50 119.7(3) . . ?
C48 C49 H49 120.2 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H47 119.5 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C51 C56 H56 118.7 . . ?
C51 C56 C55 122.5(3) . . ?
C55 C56 H56 118.7 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 H55 119.6 . . ?
C41 C42 H42 120.8 . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 H42 120.8 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.7(3) . . ?
C37 C36 H36 120.7 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C55 C54 H54 120.8 . . ?
C53 C54 C55 118.5(3) . . ?
C53 C54 H54 120.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
S1 C15 H15C 109.3 . . ?
S1 C15 H15D 109.3 . . ?
S1 C15 H15A 110.3 . . ?
S1 C15 H15B 110.3 . . ?
H15C C15 H15D 107.9 . . ?
H15A C15 H15B 108.6 . . ?
C16A C15 S1 107.1(5) . . ?
C16A C15 H15A 110.3 . . ?
C16A C15 H15B 110.3 . . ?
C16 C15 S1 111.7(3) . . ?
C16 C15 H15C 109.3 . . ?
C16 C15 H15D 109.3 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 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
Pt1 P2 C19 C20 -23.6(2) . . . . ?
Pt1 P2 C19 C24 166.4(2) . . . . ?
Pt1 P2 C18 C17 73.2(2) . . . . ?
Pt1 P2 C25 C30 81.45(18) . . . . ?
Pt1 P2 C25 C26 -93.6(2) . . . . ?
Pt1 P1 C1 C6 4.6(2) . . . . ?
Pt1 P1 C1 C2 179.80(19) . . . . ?
Pt1 P1 C13 C14 -79.6(2) . . . . ?
Pt1 P1 C7 C12 129.2(2) . . . . ?
Pt1 P1 C7 C8 -48.7(2) . . . . ?
P2 C19 C20 C21 -170.7(3) . . . . ?
P2 C19 C24 C23 170.7(2) . . . . ?
P2 C18 C17 S1 -54.8(2) . . . . ?
P2 C25 C26 C27 175.1(2) . . . . ?
P1 C1 C6 C5 176.1(2) . . . . ?
P1 C1 C2 C3 -176.4(2) . . . . ?
P1 C13 C14 S1 42.5(3) . . . . ?
P1 C7 C8 C9 -179.2(2) . . . . ?
C19 P2 C18 C17 -51.8(2) . . . . ?
C19 P2 C25 C30 -153.73(18) . . . . ?
C19 P2 C25 C26 31.3(2) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C19 C24 C23 C22 -1.0(5) . . . . ?
C1 P1 C13 C14 48.4(2) . . . . ?
C1 P1 C7 C12 3.0(2) . . . . ?
C1 P1 C7 C8 -174.9(2) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C30 C25 C26 C27 0.0(4) . . . . ?
C30 C29 C28 C27 -0.4(4) . . . . ?
C18 P2 C19 C20 109.8(2) . . . . ?
C18 P2 C19 C24 -60.1(2) . . . . ?
C18 P2 C25 C30 -52.3(2) . . . . ?
C18 P2 C25 C26 132.7(2) . . . . ?
C39 C44 C43 C42 0.3(4) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C45 C50 C49 C48 1.5(4) . . . . ?
C45 C46 C47 C48 -0.2(4) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C5 C4 C3 0.3(5) . . . . ?
C13 P1 C1 C6 -127.7(2) . . . . ?
C13 P1 C1 C2 47.4(2) . . . . ?
C13 P1 C7 C12 -101.3(2) . . . . ?
C13 P1 C7 C8 80.8(2) . . . . ?
C12 C7 C8 C9 2.8(4) . . . . ?
C25 P2 C19 C20 -147.7(2) . . . . ?
C25 P2 C19 C24 42.4(2) . . . . ?
C25 P2 C18 C17 -162.19(18) . . . . ?
C25 C30 C29 C28 1.4(4) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C51 C52 C53 C54 -0.9(5) . . . . ?
C51 C56 C55 C54 -0.7(4) . . . . ?
C7 P1 C1 C6 128.26(19) . . . . ?
C7 P1 C1 C2 -56.6(2) . . . . ?
C7 P1 C13 C14 158.55(19) . . . . ?
C7 C12 C11 C10 0.9(4) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C44 C39 C40 C41 -0.2(4) . . . . ?
C44 C39 B1 C45 91.0(3) . . . . ?
C44 C39 B1 C51 -31.3(3) . . . . ?
C44 C39 B1 C33 -151.2(2) . . . . ?
C14 S1 C17 C18 -71.1(2) . . . . ?
C14 S1 C15 C16A 119.9(7) . . . . ?
C14 S1 C15 C16 82.3(5) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C24 C23 C22 C21 0.5(7) . . . . ?
C50 C45 C46 C47 1.9(3) . . . . ?
C50 C45 B1 C39 33.0(3) . . . . ?
C50 C45 B1 C51 153.5(2) . . . . ?
C50 C45 B1 C33 -88.1(3) . . . . ?
C17 S1 C14 C13 86.5(2) . . . . ?
C17 S1 C15 C16A -134.4(7) . . . . ?
C17 S1 C15 C16 -172.0(5) . . . . ?
C46 C45 C50 C49 -2.5(4) . . . . ?
C46 C45 B1 C39 -153.9(2) . . . . ?
C46 C45 B1 C51 -33.4(3) . . . . ?
C46 C45 B1 C33 85.0(3) . . . . ?
C40 C39 C44 C43 0.2(4) . . . . ?
C40 C39 B1 C45 -83.2(3) . . . . ?
C40 C39 B1 C51 154.6(2) . . . . ?
C40 C39 B1 C33 34.7(3) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C34 C33 B1 C39 -149.7(2) . . . . ?
C34 C33 B1 C45 -31.6(3) . . . . ?
C34 C33 B1 C51 89.5(3) . . . . ?
C34 C33 C38 C37 -0.5(4) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C29 C30 C25 P2 -176.6(2) . . . . ?
C29 C30 C25 C26 -1.2(4) . . . . ?
C29 C28 C27 C26 -0.8(5) . . . . ?
C10 C9 C8 C7 -0.3(5) . . . . ?
B1 C39 C44 C43 -174.4(2) . . . . ?
B1 C39 C40 C41 174.4(3) . . . . ?
B1 C45 C50 C49 171.2(2) . . . . ?
B1 C45 C46 C47 -171.6(2) . . . . ?
B1 C51 C52 C53 -176.1(3) . . . . ?
B1 C51 C56 C55 176.9(2) . . . . ?
B1 C33 C34 C35 -174.2(3) . . . . ?
B1 C33 C38 C37 174.3(3) . . . . ?
C52 C51 B1 C39 79.9(3) . . . . ?
C52 C51 B1 C45 -39.6(3) . . . . ?
C52 C51 B1 C33 -157.6(2) . . . . ?
C52 C51 C56 C55 0.0(4) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C49 C48 C47 C46 -1.0(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C11 C12 C7 P1 179.1(2) . . . . ?
C11 C12 C7 C8 -3.1(4) . . . . ?
C11 C10 C9 C8 -1.9(5) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C56 C51 B1 C39 -96.8(3) . . . . ?
C56 C51 B1 C45 143.7(2) . . . . ?
C56 C51 B1 C33 25.7(3) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
C56 C55 C54 C53 0.7(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C36 C37 C38 C33 0.3(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C37 C36 C35 C34 0.2(5) . . . . ?
C15 S1 C14 C13 -171.0(2) . . . . ?
C15 S1 C17 C18 -175.7(2) . . . . ?
C38 C33 C34 C35 0.5(4) . . . . ?
C38 C33 B1 C39 35.9(3) . . . . ?
C38 C33 B1 C45 154.1(2) . . . . ?
C38 C33 B1 C51 -84.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_7b_NTf2_2
_database_code_depnum_ccdc_archive 'CCDC 2119892'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H35 F P2 Pt S, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C47 H35 F13 N2 O8 P2 Pt S5'
_chemical_formula_weight         1420.10
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6369(3)
_cell_length_b                   12.7303(2)
_cell_length_c                   18.9449(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.2970(10)
_cell_angle_gamma                90
_cell_volume                     5640.95(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    92765
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.934
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'xtalab synergy, single source at offset/far, hypix'
_diffrn_measurement_method       ?
_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                9052
_reflns_number_total             9935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9935
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.044
_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)+(0.0481P)²+12.6663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S4-O7A \\sim S4-O7
 with sigma of 0.02
 S5-O5A \\sim S5-O5
 with sigma of 0.02
 S5-O6A \\sim S5-O6
 with sigma of 0.02
 O6A-N03J \\sim O6-N03J
 with sigma of 0.02
 O5A-O6 \\sim O5-O6
 with sigma of 0.02
 F8-C47 \\sim F10A-C47
 with sigma of 0.02
 F9-C47 \\sim F9A-C47
 with sigma of 0.02
 F10-C47 \\sim F8A-C47
 with sigma of 0.02
 F11A-C46 \\sim F11-C46
 with sigma of 0.02
 F12A-C46 \\sim F13-C46
 with sigma of 0.02
 F13A-C46 \\sim F12-C46
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F10A) = Uanis(F8) = Uanis(F8A)
4. Rigid body (RIGU) restrains
 F8, F8A, F10, F9A, F9, F10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F10A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F10)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F13)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F13A)=Sof(F11A)=Sof(F12A)=FVAR(2)
 Fixed Sof: O6A(0.5) O5A(0.5) N03J(0.5) O7A(0.5) N2(0.5) O8A(0.5) O8(0.5)
 O7(0.5) O6(0.5) O5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C33(H33), C2(H2), C35(H35), C3(H3), C29(H29), C11(H11), C32(H32),
 C42(H42), C17(H17), C27(H27), C6(H6), C28(H28), C22(H22), C24(H24), C36(H36),
 C41(H41), C34(H34), C9(H9), C10(H10), C4(H4), C5(H5), C40(H40), C39(H39),
 C23(H23), C15(H15), C14(H14), C8(H8), C12(H12), C26(H26), C38(H38), C21(H21)
6.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_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
Pt1 Pt -0.28908(2) -0.05402(2) -0.32157(2) 0.03351(7) Uani 1 1 d . . . . .
S1 S -0.20326(4) -0.02049(8) -0.25608(5) 0.0334(2) Uani 1 1 d . . . . .
P1 P -0.32843(5) -0.03422(9) -0.21900(6) 0.0376(2) Uani 1 1 d . . . . .
P2 P -0.24098(4) -0.03047(9) -0.41737(5) 0.0326(2) Uani 1 1 d . . . . .
F1 F -0.21462(10) -0.2061(2) -0.17296(14) 0.0534(7) Uani 1 1 d . . . . .
C16 C -0.1821(2) 0.1092(4) -0.0595(2) 0.0511(12) Uani 1 1 d . . . . .
H16 H -0.151852 0.133203 -0.024670 0.061 Uiso 1 1 calc R U . . .
C33 C -0.1336(2) -0.2343(4) -0.4984(3) 0.0515(12) Uani 1 1 d . . . . .
H33 H -0.098001 -0.232482 -0.516020 0.062 Uiso 1 1 calc R U . . .
C2 C -0.3848(2) 0.1521(4) -0.2539(2) 0.0484(11) Uani 1 1 d . . . . .
H2 H -0.349436 0.173241 -0.267612 0.058 Uiso 1 1 calc R U . . .
C35 C -0.2145(2) -0.3308(4) -0.4729(3) 0.0633(14) Uani 1 1 d . . . . .
H35 H -0.235043 -0.395015 -0.473533 0.076 Uiso 1 1 calc R U . . .
C3 C -0.4303(2) 0.2206(4) -0.2626(3) 0.0580(13) Uani 1 1 d . . . . .
H3 H -0.426469 0.289098 -0.281220 0.070 Uiso 1 1 calc R U . . .
C29 C -0.15693(19) 0.1268(3) -0.4238(2) 0.0419(10) Uani 1 1 d . . . . .
H29 H -0.166047 0.121916 -0.474178 0.050 Uiso 1 1 calc R U . . .
C11 C -0.3625(2) -0.3387(5) -0.1783(3) 0.0635(14) Uani 1 1 d . . . . .
H11 H -0.364433 -0.403145 -0.203774 0.076 Uiso 1 1 calc R U . . .
C32 C -0.15540(19) -0.1435(4) -0.4733(2) 0.0437(10) Uani 1 1 d . . . . .
H32 H -0.134923 -0.079394 -0.473824 0.052 Uiso 1 1 calc R U . . .
C20 C -0.16510(18) -0.2082(4) -0.2013(2) 0.0418(10) Uani 1 1 d . . . . .
C42 C -0.3152(2) 0.1158(4) -0.4854(3) 0.0487(11) Uani 1 1 d . . . . .
H42 H -0.323219 0.132252 -0.438878 0.058 Uiso 1 1 calc R U . . .
C17 C -0.1695(2) 0.0641(4) -0.1222(2) 0.0450(11) Uani 1 1 d . . . . .
H17 H -0.131090 0.056583 -0.130787 0.054 Uiso 1 1 calc R U . . .
C7 C -0.34559(18) -0.1525(4) -0.1732(2) 0.0429(10) Uani 1 1 d . . . . .
C27 C -0.10367(19) 0.2084(4) -0.3215(3) 0.0472(11) Uani 1 1 d . . . . .
H27 H -0.076500 0.259305 -0.301817 0.057 Uiso 1 1 calc R U . . .
C6 C -0.4417(2) 0.0195(5) -0.2073(3) 0.0660(15) Uani 1 1 d . . . . .
H6 H -0.445985 -0.049072 -0.189013 0.079 Uiso 1 1 calc R U . . .
C19 C -0.15199(17) -0.1227(3) -0.2406(2) 0.0364(9) Uani 1 1 d . . . . .
C28 C -0.1163(2) 0.1983(4) -0.3942(3) 0.0479(11) Uani 1 1 d . . . . .
H28 H -0.096901 0.240636 -0.424374 0.057 Uiso 1 1 calc R U . . .
C22 C -0.0803(2) -0.2933(4) -0.2215(3) 0.0569(13) Uani 1 1 d . . . . .
H22 H -0.054922 -0.351474 -0.214161 0.068 Uiso 1 1 calc R U . . .
C24 C -0.10256(19) -0.1235(4) -0.2722(2) 0.0442(10) Uani 1 1 d . . . . .
H24 H -0.093328 -0.065659 -0.300174 0.053 Uiso 1 1 calc R U . . .
C36 C -0.2365(2) -0.2406(4) -0.4463(3) 0.0515(11) Uani 1 1 d . . . . .
H36 H -0.271620 -0.243398 -0.427426 0.062 Uiso 1 1 calc R U . . .
C41 C -0.3421(2) 0.1703(5) -0.5434(3) 0.0672(15) Uani 1 1 d . . . . .
H41 H -0.369022 0.223583 -0.537125 0.081 Uiso 1 1 calc R U . . .
C31 C -0.20723(17) -0.1460(3) -0.4473(2) 0.0366(9) Uani 1 1 d . . . . .
C25 C -0.16987(17) 0.0732(3) -0.3071(2) 0.0353(9) Uani 1 1 d . . . . .
C34 C -0.1629(2) -0.3273(4) -0.4983(3) 0.0565(13) Uani 1 1 d . . . . .
H34 H -0.147560 -0.389373 -0.515868 0.068 Uiso 1 1 calc R U . . .
C9 C -0.3704(2) -0.2440(5) -0.0714(3) 0.0654(15) Uani 1 1 d . . . . .
H9 H -0.378231 -0.243119 -0.023570 0.079 Uiso 1 1 calc R U . . .
C10 C -0.3732(2) -0.3363(5) -0.1085(3) 0.0641(15) Uani 1 1 d . . . . .
H10 H -0.382612 -0.399440 -0.086102 0.077 Uiso 1 1 calc R U . . .
C43 C -0.36747(19) -0.0810(5) -0.3818(2) 0.0511(12) Uani 1 1 d . . . . .
H43A H -0.395641 -0.031829 -0.367604 0.077 Uiso 1 1 calc R U . . .
H43B H -0.379607 -0.153231 -0.374140 0.077 Uiso 1 1 calc R U . . .
H43C H -0.364441 -0.070894 -0.432434 0.077 Uiso 1 1 calc R U . . .
C18 C -0.21483(18) 0.0306(4) -0.1717(2) 0.0385(10) Uani 1 1 d . . . . .
C4 C -0.4821(3) 0.1871(5) -0.2436(3) 0.0743(17) Uani 1 1 d . . . . .
H4 H -0.513998 0.233249 -0.249515 0.089 Uiso 1 1 calc R U . . .
C5 C -0.4876(3) 0.0890(6) -0.2167(4) 0.090(2) Uani 1 1 d . . . . .
H5 H -0.523329 0.067775 -0.204052 0.108 Uiso 1 1 calc R U . . .
C40 C -0.3300(3) 0.1479(5) -0.6100(3) 0.079(2) Uani 1 1 d . . . . .
H40 H -0.348530 0.185938 -0.649964 0.095 Uiso 1 1 calc R U . . .
C39 C -0.2918(4) 0.0718(6) -0.6197(3) 0.087(2) Uani 1 1 d . . . . .
H39 H -0.282902 0.058196 -0.666128 0.104 Uiso 1 1 calc R U . . .
C23 C -0.0670(2) -0.2101(4) -0.2623(3) 0.0551(12) Uani 1 1 d . . . . .
H23 H -0.033179 -0.212085 -0.283880 0.066 Uiso 1 1 calc R U . . .
C13 C -0.27173(19) 0.0334(3) -0.1592(2) 0.0379(9) Uani 1 1 d . . . . .
C1 C -0.3897(2) 0.0523(4) -0.2251(2) 0.0428(10) Uani 1 1 d . . . . .
C15 C -0.2372(2) 0.1193(4) -0.0472(2) 0.0538(13) Uani 1 1 d . . . . .
H15 H -0.245052 0.152704 -0.004829 0.065 Uiso 1 1 calc R U . . .
C14 C -0.2822(2) 0.0813(4) -0.0961(2) 0.0471(11) Uani 1 1 d . . . . .
H14 H -0.320357 0.088103 -0.086371 0.056 Uiso 1 1 calc R U . . .
C8 C -0.3562(2) -0.1516(4) -0.1033(3) 0.0587(13) Uani 1 1 d . . . . .
H8 H -0.353845 -0.087631 -0.077166 0.070 Uiso 1 1 calc R U . . .
C12 C -0.3488(2) -0.2465(4) -0.2109(3) 0.0511(12) Uani 1 1 d . . . . .
H12 H -0.341736 -0.247603 -0.258971 0.061 Uiso 1 1 calc R U . . .
C26 C -0.13022(18) 0.1451(3) -0.2764(2) 0.0420(10) Uani 1 1 d . . . . .
H26 H -0.121328 0.151176 -0.226073 0.050 Uiso 1 1 calc R U . . .
C30 C -0.18474(17) 0.0616(3) -0.3805(2) 0.0343(9) Uani 1 1 d . . . . .
C37 C -0.27672(19) 0.0373(3) -0.4946(2) 0.0382(9) Uani 1 1 d . . . . .
C38 C -0.2656(3) 0.0136(5) -0.5624(3) 0.0647(15) Uani 1 1 d . . . . .
H38 H -0.240207 -0.041919 -0.569631 0.078 Uiso 1 1 calc R U . . .
C21 C -0.1301(2) -0.2935(4) -0.1909(3) 0.0523(12) Uani 1 1 d . . . . .
H21 H -0.139554 -0.351645 -0.163401 0.063 Uiso 1 1 calc R U . . .
S3 S -0.27081(7) 0.37137(12) -0.33907(8) 0.0634(4) Uani 1 1 d . . . . .
S2 S -0.35751(7) 0.51117(14) -0.38668(9) 0.0723(4) Uani 1 1 d . . . . .
F5 F -0.2324(2) 0.5377(4) -0.2692(4) 0.155(3) Uani 1 1 d . . . . .
F7 F -0.1793(2) 0.4057(5) -0.2513(3) 0.1317(19) Uani 1 1 d . . . . .
F6 F -0.1825(2) 0.4888(7) -0.3463(4) 0.169(3) Uani 1 1 d . . . . .
F4 F -0.4105(2) 0.4367(4) -0.5064(2) 0.1035(14) Uani 1 1 d . . . . .
F3 F -0.4640(2) 0.4721(8) -0.4296(4) 0.201(4) Uani 1 1 d . . . . .
F2 F -0.4132(3) 0.3398(6) -0.4169(3) 0.165(3) Uani 1 1 d . . . . .
N00N N -0.3055(2) 0.4488(4) -0.3980(3) 0.0785(15) Uani 1 1 d . . . . .
O1 O -0.3742(2) 0.5120(7) -0.3169(3) 0.136(3) Uani 1 1 d . . . . .
O4 O -0.2440(2) 0.2988(4) -0.3791(2) 0.0990(16) Uani 1 1 d . . . . .
O3 O -0.2970(3) 0.3371(5) -0.2840(3) 0.117(2) Uani 1 1 d . . . . .
O2 O -0.3601(3) 0.6090(5) -0.4196(5) 0.155(3) Uani 1 1 d . . . . .
C44 C -0.4123(4) 0.4377(7) -0.4375(4) 0.086(2) Uani 1 1 d . . . . .
C45 C -0.2132(3) 0.4559(7) -0.2979(5) 0.091(2) Uani 1 1 d . . . . .
S5 S 0.01828(7) -0.01070(13) -0.42639(7) 0.0696(4) Uani 1 1 d D . . . .
F13A F 0.0712(6) -0.1516(13) -0.3514(6) 0.118(4) Uani 0.62(2) 1 d D . P A 1
F11A F 0.0767(7) -0.1679(8) -0.4605(9) 0.147(7) Uani 0.62(2) 1 d D . P A 1
F12A F -0.0030(4) -0.2077(6) -0.4188(7) 0.102(4) Uani 0.62(2) 1 d D . P A 1
O6A O 0.0623(4) 0.0558(7) -0.4324(5) 0.068(2) Uani 0.5 1 d D . P B 1
O5A O -0.0138(4) 0.0109(7) -0.3648(5) 0.068(2) Uani 0.5 1 d D . P B 1
N03J N 0.0344(4) 0.0070(8) -0.5069(5) 0.065(2) Uani 0.5 1 d . . P B 2
C46 C 0.0437(3) -0.1463(6) -0.4168(3) 0.0768(18) Uani 1 1 d D . . . .
S4 S -0.00205(6) -0.06206(10) -0.06125(7) 0.0521(3) Uani 1 1 d D . . . .
F10 F -0.0185(3) 0.0796(6) -0.1608(4) 0.116(3) Uani 0.702(5) 1 d D . P C 1
F8 F 0.0638(3) 0.0887(5) -0.1061(3) 0.0889(16) Uani 0.702(5) 1 d D . P C 1
F9 F 0.0412(3) -0.0392(5) -0.1769(4) 0.088(2) Uani 0.702(5) 1 d D . P C 1
O7A O -0.0464(4) -0.1177(9) -0.0947(5) 0.081(3) Uani 0.5 1 d D . P D 1
N2 N 0.0252(4) -0.0287(9) 0.0098(5) 0.066(3) Uani 0.5 1 d . . P D 2
C47 C 0.0248(3) 0.0189(6) -0.1270(3) 0.0722(18) Uani 1 1 d D . . . .
O8A O 0.0503(3) -0.1096(6) -0.0247(4) 0.065(2) Uani 0.5 1 d . . P D 1
O8 O 0.0150(5) -0.1702(8) -0.0805(5) 0.112(4) Uani 0.5 1 d . . P D 2
O7 O -0.0616(3) -0.0519(8) -0.0833(5) 0.061(2) Uani 0.5 1 d D . P D 2
O6 O 0.0669(6) 0.0342(10) -0.3822(7) 0.115(4) Uani 0.5 1 d D . P B 2
O5 O -0.0339(4) -0.0224(10) -0.4110(6) 0.087(3) Uani 0.5 1 d D . P B 2
F10A F 0.0849(5) -0.0120(11) -0.1109(7) 0.0889(16) Uani 0.298(5) 1 d D . P C 2
F8A F 0.0211(7) 0.1128(10) -0.1109(8) 0.0889(16) Uani 0.298(5) 1 d D . P C 2
F9A F 0.0066(6) -0.0031(13) -0.1932(6) 0.071(4) Uani 0.298(5) 1 d D . P C 2
F13 F 0.0160(8) -0.2128(9) -0.4652(9) 0.101(6) Uani 0.38(2) 1 d D . P A 2
F11 F 0.0971(8) -0.163(2) -0.4249(13) 0.182(14) Uani 0.38(2) 1 d D . P A 2
F12 F 0.0467(8) -0.1855(15) -0.3526(7) 0.081(5) Uani 0.38(2) 1 d D . P A 2


_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
Pt1 S1 2.2607(10) . ?
Pt1 P1 2.2861(10) . ?
Pt1 P2 2.2961(10) . ?
Pt1 C43 2.060(4) . ?
S1 C19 1.773(4) . ?
S1 C25 1.789(4) . ?
S1 C18 1.783(4) . ?
P1 C7 1.813(4) . ?
P1 C13 1.840(4) . ?
P1 C1 1.810(5) . ?
P2 C31 1.803(4) . ?
P2 C30 1.833(4) . ?
P2 C37 1.801(4) . ?
F1 C20 1.356(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(7) . ?
C16 C15 1.363(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.377(7) . ?
C33 C34 1.371(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(7) . ?
C2 C1 1.393(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C35 C34 1.375(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(7) . ?
C29 C30 1.395(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(8) . ?
C11 C12 1.385(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(6) . ?
C20 C19 1.380(6) . ?
C20 C21 1.363(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.376(7) . ?
C42 C37 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C7 C8 1.384(6) . ?
C7 C12 1.390(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(7) . ?
C27 C26 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(9) . ?
C6 C1 1.386(7) . ?
C19 C24 1.388(6) . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(7) . ?
C22 C21 1.385(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C31 1.391(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.363(9) . ?
C25 C26 1.377(6) . ?
C25 C30 1.393(6) . ?
C34 H34 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.366(9) . ?
C9 C8 1.385(7) . ?
C10 H10 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 C13 1.400(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(9) . ?
C5 H5 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.355(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(9) . ?
C23 H23 0.9500 . ?
C13 C14 1.396(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(7) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C37 C38 1.381(7) . ?
C38 H38 0.9500 . ?
C21 H21 0.9500 . ?
S3 N00N 1.621(6) . ?
S3 O4 1.403(5) . ?
S3 O3 1.360(5) . ?
S3 C45 1.820(8) . ?
S2 N00N 1.505(6) . ?
S2 O1 1.432(6) . ?
S2 O2 1.391(7) . ?
S2 C44 1.767(8) . ?
F5 C45 1.287(9) . ?
F7 C45 1.276(9) . ?
F6 C45 1.316(10) . ?
F4 C44 1.312(8) . ?
F3 C44 1.327(10) . ?
F2 C44 1.307(9) . ?
S5 O6A 1.358(7) . ?
S5 O5A 1.506(8) . ?
S5 N03J 1.642(10) 3_554 ?
S5 N03J 1.639(10) . ?
S5 C46 1.828(8) . ?
S5 O6 1.440(9) . ?
S5 O5 1.315(8) . ?
F13A C46 1.314(11) . ?
F11A C46 1.247(10) . ?
F12A C46 1.350(9) . ?
N03J N03J 1.691(18) 3_554 ?
N03J O5 1.567(14) 3_554 ?
C46 F13 1.347(11) . ?
C46 F11 1.309(16) . ?
C46 F12 1.306(12) . ?
S4 O7A 1.346(8) . ?
S4 N2 1.654(9) 3 ?
S4 N2 1.469(9) . ?
S4 C47 1.801(7) . ?
S4 O8A 1.460(8) . ?
S4 O8 1.495(9) . ?
S4 O7 1.415(7) . ?
F10 C47 1.365(9) . ?
F8 C47 1.301(8) . ?
F9 C47 1.303(8) . ?
N2 N2 1.400(16) 3 ?
N2 O7 1.840(13) 3 ?
C47 F10A 1.464(13) . ?
C47 F8A 1.239(14) . ?
C47 F9A 1.297(11) . ?

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
S1 Pt1 P1 87.46(4) . . ?
S1 Pt1 P2 84.35(4) . . ?
P1 Pt1 P2 165.04(4) . . ?
C43 Pt1 S1 178.71(17) . . ?
C43 Pt1 P1 92.62(13) . . ?
C43 Pt1 P2 95.29(13) . . ?
C19 S1 Pt1 119.34(14) . . ?
C19 S1 C25 103.53(19) . . ?
C19 S1 C18 108.0(2) . . ?
C25 S1 Pt1 105.09(14) . . ?
C18 S1 Pt1 108.62(14) . . ?
C18 S1 C25 112.2(2) . . ?
C7 P1 Pt1 117.49(16) . . ?
C7 P1 C13 106.7(2) . . ?
C13 P1 Pt1 103.05(14) . . ?
C1 P1 Pt1 115.62(15) . . ?
C1 P1 C7 107.7(2) . . ?
C1 P1 C13 105.1(2) . . ?
C31 P2 Pt1 115.71(14) . . ?
C31 P2 C30 108.19(19) . . ?
C30 P2 Pt1 101.38(13) . . ?
C37 P2 Pt1 118.50(15) . . ?
C37 P2 C31 108.2(2) . . ?
C37 P2 C30 103.44(19) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.7(4) . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.2(5) . . ?
C1 C2 H2 119.4 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(5) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
F1 C20 C19 118.2(4) . . ?
F1 C20 C21 120.0(4) . . ?
C21 C20 C19 121.8(4) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C37 120.0(5) . . ?
C37 C42 H42 120.0 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 H17 121.1 . . ?
C8 C7 P1 122.3(4) . . ?
C8 C7 C12 119.7(4) . . ?
C12 C7 P1 118.0(3) . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.7(6) . . ?
C20 C19 S1 117.8(3) . . ?
C20 C19 C24 119.7(4) . . ?
C24 C19 S1 122.1(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.9(5) . . ?
C21 C22 H22 119.6 . . ?
C19 C24 H24 120.7 . . ?
C23 C24 C19 118.7(4) . . ?
C23 C24 H24 120.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C31 119.9(4) . . ?
C31 C36 H36 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 120.0 . . ?
C32 C31 P2 123.2(3) . . ?
C32 C31 C36 119.5(4) . . ?
C36 C31 P2 117.3(3) . . ?
C26 C25 S1 122.8(3) . . ?
C26 C25 C30 123.4(4) . . ?
C30 C25 S1 113.7(3) . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
Pt1 C43 H43A 109.5 . . ?
Pt1 C43 H43B 109.5 . . ?
Pt1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C18 S1 121.0(3) . . ?
C17 C18 C13 123.0(4) . . ?
C13 C18 S1 115.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5 119.5 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C38 120.6(6) . . ?
C38 C39 H39 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C18 C13 P1 121.0(3) . . ?
C14 C13 P1 121.9(4) . . ?
C14 C13 C18 116.8(4) . . ?
C2 C1 P1 118.0(3) . . ?
C6 C1 P1 122.1(4) . . ?
C6 C1 C2 119.7(5) . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C11 C12 C7 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C27 C26 H26 121.1 . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 H26 121.1 . . ?
C29 C30 P2 122.3(3) . . ?
C25 C30 P2 120.8(3) . . ?
C25 C30 C29 116.8(4) . . ?
C42 C37 P2 119.0(3) . . ?
C42 C37 C38 119.6(4) . . ?
C38 C37 P2 121.4(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C20 C21 C22 118.3(5) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N00N S3 C45 102.0(4) . . ?
O4 S3 N00N 104.5(3) . . ?
O4 S3 C45 104.6(4) . . ?
O3 S3 N00N 118.9(4) . . ?
O3 S3 O4 119.6(4) . . ?
O3 S3 C45 104.9(4) . . ?
N00N S2 C44 101.1(4) . . ?
O1 S2 N00N 118.4(4) . . ?
O1 S2 C44 103.3(4) . . ?
O2 S2 N00N 113.1(4) . . ?
O2 S2 O1 114.0(5) . . ?
O2 S2 C44 104.4(4) . . ?
S2 N00N S3 124.4(4) . . ?
F4 C44 S2 114.9(6) . . ?
F4 C44 F3 106.1(7) . . ?
F3 C44 S2 112.2(6) . . ?
F2 C44 S2 112.6(6) . . ?
F2 C44 F4 107.0(6) . . ?
F2 C44 F3 103.1(8) . . ?
F5 C45 S3 111.8(5) . . ?
F5 C45 F6 107.5(8) . . ?
F7 C45 S3 110.9(6) . . ?
F7 C45 F5 109.7(8) . . ?
F7 C45 F6 106.6(7) . . ?
F6 C45 S3 110.1(7) . . ?
O6A S5 O5A 115.3(5) . . ?
O6A S5 N03J 115.0(5) . 3_554 ?
O6A S5 C46 110.6(5) . . ?
O5A S5 N03J 100.5(5) . 3_554 ?
O5A S5 C46 106.9(4) . . ?
N03J S5 C46 96.1(4) . . ?
N03J S5 C46 107.8(4) 3_554 . ?
O6 S5 N03J 102.3(6) . . ?
O6 S5 C46 95.3(6) . . ?
O5 S5 N03J 124.9(6) . . ?
O5 S5 C46 100.2(6) . . ?
O5 S5 O6 127.7(8) . . ?
S5 N03J S5 117.9(5) . 3_554 ?
S5 N03J N03J 58.9(6) 3_554 3_554 ?
S5 N03J N03J 59.0(6) . 3_554 ?
O5 N03J S5 166.3(7) 3_554 . ?
F13A C46 S5 104.7(8) . . ?
F13A C46 F12A 106.7(8) . . ?
F11A C46 S5 111.7(8) . . ?
F11A C46 F13A 110.1(12) . . ?
F11A C46 F12A 116.2(9) . . ?
F12A C46 S5 106.7(6) . . ?
F13 C46 S5 113.9(7) . . ?
F11 C46 S5 116.7(14) . . ?
F11 C46 F13 101.6(15) . . ?
F12 C46 S5 115.3(10) . . ?
F12 C46 F13 110.4(11) . . ?
F12 C46 F11 97.1(12) . . ?
O7A S4 N2 110.1(6) . 3 ?
O7A S4 C47 107.7(5) . . ?
O7A S4 O8A 123.7(7) . . ?
N2 S4 C47 100.7(5) 3 . ?
N2 S4 C47 108.5(5) . . ?
N2 S4 O8 113.1(5) . . ?
O8A S4 N2 109.8(4) . 3 ?
O8A S4 C47 101.9(4) . . ?
O8 S4 C47 103.0(5) . . ?
O7 S4 N2 122.0(5) . . ?
O7 S4 C47 100.2(4) . . ?
O7 S4 O8 107.6(6) . . ?
S4 N2 S4 127.1(5) . 3 ?
S4 N2 O7 161.8(8) . 3 ?
S4 N2 O7 47.4(4) 3 3 ?
N2 N2 S4 70.4(7) 3 . ?
F10 C47 S4 109.5(5) . . ?
F8 C47 S4 119.0(5) . . ?
F8 C47 F10 101.9(7) . . ?
F8 C47 F9 109.6(6) . . ?
F9 C47 S4 110.3(5) . . ?
F9 C47 F10 105.2(7) . . ?
F10A C47 S4 97.5(6) . . ?
F8A C47 S4 109.7(8) . . ?
F8A C47 F10A 108.0(9) . . ?
F8A C47 F9A 114.9(12) . . ?
F9A C47 S4 116.4(7) . . ?
F9A C47 F10A 108.6(9) . . ?
S4 O7 N2 59.4(4) . 3 ?
S5 O5 N03J 68.8(5) . 3_554 ?

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
Pt1 S1 C19 C20 -64.3(4) . . . . ?
Pt1 S1 C19 C24 109.4(3) . . . . ?
Pt1 S1 C25 C26 152.2(3) . . . . ?
Pt1 S1 C25 C30 -32.0(3) . . . . ?
Pt1 S1 C18 C17 -176.0(3) . . . . ?
Pt1 S1 C18 C13 4.4(4) . . . . ?
Pt1 P1 C7 C8 164.0(4) . . . . ?
Pt1 P1 C7 C12 -17.1(4) . . . . ?
Pt1 P1 C13 C18 -20.4(4) . . . . ?
Pt1 P1 C13 C14 165.7(4) . . . . ?
Pt1 P1 C1 C2 -51.0(4) . . . . ?
Pt1 P1 C1 C6 124.1(4) . . . . ?
Pt1 P2 C31 C32 -144.1(3) . . . . ?
Pt1 P2 C31 C36 38.5(4) . . . . ?
Pt1 P2 C30 C29 -157.4(3) . . . . ?
Pt1 P2 C30 C25 19.3(4) . . . . ?
Pt1 P2 C37 C42 32.6(4) . . . . ?
Pt1 P2 C37 C38 -148.7(4) . . . . ?
S1 C19 C24 C23 -174.7(4) . . . . ?
S1 C25 C26 C27 174.9(3) . . . . ?
S1 C25 C30 P2 7.9(5) . . . . ?
S1 C25 C30 C29 -175.2(3) . . . . ?
S1 C18 C13 P1 11.1(5) . . . . ?
S1 C18 C13 C14 -174.7(3) . . . . ?
P1 C7 C8 C9 178.6(4) . . . . ?
P1 C7 C12 C11 -179.3(4) . . . . ?
P1 C13 C14 C15 171.2(4) . . . . ?
P2 C37 C38 C39 -176.5(5) . . . . ?
F1 C20 C19 S1 -4.1(5) . . . . ?
F1 C20 C19 C24 -178.0(4) . . . . ?
F1 C20 C21 C22 179.1(4) . . . . ?
C16 C17 C18 S1 176.0(4) . . . . ?
C16 C17 C18 C13 -4.6(7) . . . . ?
C16 C15 C14 C13 -1.0(8) . . . . ?
C33 C32 C31 P2 -176.8(4) . . . . ?
C33 C32 C31 C36 0.5(7) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C35 C36 C31 P2 175.9(4) . . . . ?
C35 C36 C31 C32 -1.6(7) . . . . ?
C3 C2 C1 P1 177.5(4) . . . . ?
C3 C2 C1 C6 2.3(7) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C20 C19 C24 C23 -1.1(6) . . . . ?
C42 C41 C40 C39 0.3(10) . . . . ?
C42 C37 C38 C39 2.3(9) . . . . ?
C17 C16 C15 C14 2.4(8) . . . . ?
C17 C18 C13 P1 -168.4(4) . . . . ?
C17 C18 C13 C14 5.8(7) . . . . ?
C7 P1 C13 C18 104.0(4) . . . . ?
C7 P1 C13 C14 -70.0(4) . . . . ?
C7 P1 C1 C2 175.3(4) . . . . ?
C7 P1 C1 C6 -9.5(5) . . . . ?
C19 S1 C25 C26 -81.8(4) . . . . ?
C19 S1 C25 C30 94.0(3) . . . . ?
C19 S1 C18 C17 53.2(4) . . . . ?
C19 S1 C18 C13 -126.3(4) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C19 C24 C23 C22 -0.4(7) . . . . ?
C28 C29 C30 P2 177.5(3) . . . . ?
C28 C29 C30 C25 0.6(6) . . . . ?
C28 C27 C26 C25 -0.8(7) . . . . ?
C36 C35 C34 C33 -1.0(9) . . . . ?
C41 C42 C37 P2 178.5(4) . . . . ?
C41 C42 C37 C38 -0.3(7) . . . . ?
C41 C40 C39 C38 1.8(11) . . . . ?
C31 P2 C30 C29 80.4(4) . . . . ?
C31 P2 C30 C25 -102.8(4) . . . . ?
C31 P2 C37 C42 166.8(4) . . . . ?
C31 P2 C37 C38 -14.4(5) . . . . ?
C25 S1 C19 C20 179.5(3) . . . . ?
C25 S1 C19 C24 -6.8(4) . . . . ?
C25 S1 C18 C17 -60.3(4) . . . . ?
C25 S1 C18 C13 120.2(4) . . . . ?
C34 C33 C32 C31 0.3(7) . . . . ?
C34 C35 C36 C31 1.8(8) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
C10 C9 C8 C7 0.8(9) . . . . ?
C18 S1 C19 C20 60.3(4) . . . . ?
C18 S1 C19 C24 -126.0(4) . . . . ?
C18 S1 C25 C26 34.4(4) . . . . ?
C18 S1 C25 C30 -149.8(3) . . . . ?
C18 C13 C14 C15 -3.0(7) . . . . ?
C5 C6 C1 P1 -177.0(5) . . . . ?
C5 C6 C1 C2 -1.9(9) . . . . ?
C40 C39 C38 C37 -3.0(11) . . . . ?
C23 C22 C21 C20 -1.2(8) . . . . ?
C13 P1 C7 C8 49.0(5) . . . . ?
C13 P1 C7 C12 -132.0(4) . . . . ?
C13 P1 C1 C2 61.9(4) . . . . ?
C13 P1 C1 C6 -123.0(5) . . . . ?
C1 P1 C7 C8 -63.3(5) . . . . ?
C1 P1 C7 C12 115.6(4) . . . . ?
C1 P1 C13 C18 -141.9(4) . . . . ?
C1 P1 C13 C14 44.2(4) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C1 C6 C5 C4 0.8(11) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C8 C7 C12 C11 -0.3(7) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C12 C11 C10 C9 -0.1(9) . . . . ?
C12 C7 C8 C9 -0.4(8) . . . . ?
C26 C27 C28 C29 1.9(7) . . . . ?
C26 C25 C30 P2 -176.4(3) . . . . ?
C26 C25 C30 C29 0.6(6) . . . . ?
C30 P2 C31 C32 -31.3(4) . . . . ?
C30 P2 C31 C36 151.3(4) . . . . ?
C30 P2 C37 C42 -78.6(4) . . . . ?
C30 P2 C37 C38 100.2(4) . . . . ?
C30 C29 C28 C27 -1.8(7) . . . . ?
C30 C25 C26 C27 -0.5(7) . . . . ?
C37 P2 C31 C32 80.2(4) . . . . ?
C37 P2 C31 C36 -97.2(4) . . . . ?
C37 P2 C30 C29 -34.2(4) . . . . ?
C37 P2 C30 C25 142.6(3) . . . . ?
C37 C42 C41 C40 -1.0(8) . . . . ?
C21 C20 C19 S1 175.4(4) . . . . ?
C21 C20 C19 C24 1.6(6) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
N00N S3 C45 F5 60.2(8) . . . . ?
N00N S3 C45 F7 -177.0(6) . . . . ?
N00N S3 C45 F6 -59.2(7) . . . . ?
N00N S2 C44 F4 -65.2(7) . . . . ?
N00N S2 C44 F3 173.4(7) . . . . ?
N00N S2 C44 F2 57.6(7) . . . . ?
O1 S2 N00N S3 7.3(7) . . . . ?
O1 S2 C44 F4 171.8(7) . . . . ?
O1 S2 C44 F3 50.5(8) . . . . ?
O1 S2 C44 F2 -65.3(7) . . . . ?
O4 S3 N00N S2 155.1(5) . . . . ?
O4 S3 C45 F5 168.9(7) . . . . ?
O4 S3 C45 F7 -68.3(7) . . . . ?
O4 S3 C45 F6 49.5(7) . . . . ?
O3 S3 N00N S2 18.6(6) . . . . ?
O3 S3 C45 F5 -64.4(8) . . . . ?
O3 S3 C45 F7 58.4(7) . . . . ?
O3 S3 C45 F6 176.2(7) . . . . ?
O2 S2 N00N S3 144.5(5) . . . . ?
O2 S2 C44 F4 52.4(7) . . . . ?
O2 S2 C44 F3 -69.0(8) . . . . ?
O2 S2 C44 F2 175.2(7) . . . . ?
C44 S2 N00N S3 -104.5(5) . . . . ?
C45 S3 N00N S2 -96.1(5) . . . . ?
O6A S5 C46 F13A 73.4(10) . . . . ?
O6A S5 C46 F11A -45.7(12) . . . . ?
O6A S5 C46 F12A -173.7(8) . . . . ?
O5A S5 C46 F13A -52.8(10) . . . . ?
O5A S5 C46 F11A -171.9(11) . . . . ?
O5A S5 C46 F12A 60.1(8) . . . . ?
N03J S5 N03J S5 0.000(0) 3_554 . . 3_554 ?
N03J S5 N03J O5 0(3) 3_554 . . 3_554 ?
N03J S5 C46 F13 1.1(12) 3_554 . . . ?
N03J S5 C46 F13 -61.5(12) . . . . ?
N03J S5 C46 F11 56.5(14) . . . . ?
N03J S5 C46 F11 119.0(14) 3_554 . . . ?
N03J S5 C46 F12 169.4(11) . . . . ?
N03J S5 C46 F12 -128.0(11) 3_554 . . . ?
N03J S5 O5 N03J 0.0(11) . . . 3_554 ?
C46 S5 N03J S5 106.9(6) . . . 3_554 ?
C46 S5 N03J N03J 106.9(7) . . . 3_554 ?
C46 S5 N03J O5 107(4) . . . 3_554 ?
C46 S5 O5 N03J -104.9(5) . . . 3_554 ?
O7A S4 C47 F10 55.8(8) . . . . ?
O7A S4 C47 F8 172.4(8) . . . . ?
O7A S4 C47 F9 -59.6(9) . . . . ?
N2 S4 N2 S4 0.003(1) 3 . . 3 ?
N2 S4 N2 O7 -65.4(18) 3 . . 3 ?
N2 S4 C47 F10A 116.5(7) 3 . . . ?
N2 S4 C47 F10A 62.2(7) . . . . ?
N2 S4 C47 F8A 4.3(10) 3 . . . ?
N2 S4 C47 F8A -49.9(10) . . . . ?
N2 S4 C47 F9A -128.4(10) 3 . . . ?
N2 S4 C47 F9A 177.4(10) . . . . ?
N2 S4 O7 N2 21.3(10) . . . 3 ?
C47 S4 N2 S4 89.6(9) . . . 3 ?
C47 S4 N2 N2 89.6(9) . . . 3 ?
C47 S4 N2 O7 24(2) . . . 3 ?
C47 S4 O7 N2 -98.3(5) . . . 3 ?
O8A S4 C47 F10 -172.7(6) . . . . ?
O8A S4 C47 F8 -56.1(7) . . . . ?
O8A S4 C47 F9 71.9(7) . . . . ?
O8 S4 N2 S4 -156.8(9) . . . 3 ?
O8 S4 N2 N2 -156.8(9) . . . 3 ?
O8 S4 N2 O7 138(2) . . . 3 ?
O8 S4 C47 F10A -57.9(7) . . . . ?
O8 S4 C47 F8A -170.1(10) . . . . ?
O8 S4 C47 F9A 57.2(11) . . . . ?
O8 S4 O7 N2 154.5(6) . . . 3 ?
O7 S4 N2 S4 -25.8(12) . . . 3 ?
O7 S4 N2 N2 -25.8(12) . . . 3 ?
O7 S4 N2 O7 -91(2) . . . 3 ?
O7 S4 C47 F10A -168.8(7) . . . . ?
O7 S4 C47 F8A 79.0(10) . . . . ?
O7 S4 C47 F9A -53.7(10) . . . . ?
O6 S5 N03J S5 -156.2(8) . . . 3_554 ?
O6 S5 N03J N03J -156.2(8) . . . 3_554 ?
O6 S5 N03J O5 -156(4) . . . 3_554 ?
O6 S5 C46 F13 -164.5(12) . . . . ?
O6 S5 C46 F11 -46.6(15) . . . . ?
O6 S5 C46 F12 66.4(12) . . . . ?
O6 S5 O5 N03J 150.2(9) . . . 3_554 ?
O5 S5 N03J S5 0.0(11) . . . 3_554 ?
O5 S5 N03J N03J 0.0(11) . . . 3_554 ?
O5 S5 N03J O5 0(4) . . . 3_554 ?
O5 S5 C46 F13 65.7(12) . . . . ?
O5 S5 C46 F11 -176.4(15) . . . . ?
O5 S5 C46 F12 -63.4(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 265.0 18.9 '0.5 CH2Cl2'
2 0.500 0.500 0.000 265.0 18.9 '0.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7a_BF4_2
_database_code_depnum_ccdc_archive 'CCDC 2119891'
loop_
_audit_author_name
_audit_author_address
'Dr. Benny Bogoslavsky'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 P2 Pt S, 2(B F4), C H3 N O2'
_chemical_formula_sum            'C32 H39 B2 F8 N O2 P2 Pt S'
_chemical_formula_weight         932.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H39 B2 F8 N O2 P2 Pt S'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   10.7270(2)
_cell_length_b                   13.1882(2)
_cell_length_c                   15.1430(2)
_cell_angle_alpha                65.687(2)
_cell_angle_beta                 75.1110(10)
_cell_angle_gamma                75.5460(10)
_cell_volume                     1861.41(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20593
_cell_measurement_temperature    293.6(6)
_cell_measurement_theta_max      31.7230
_cell_measurement_theta_min      1.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 20 0.0411
0 14 -7 0.0787
0 -14 7 0.0568
14 0 7 0.0857
-15 -2 -6 0.0769
-1 -12 -20 0.0318
1 -17 -10 0.0339
0 18 10 0.0477
-10 10 7 0.0638
-5 2 -18 0.0750
-8 -6 11 0.0781
6 13 20 0.0545

_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4367 11.9188 19.6466 -0.2334 -0.9723 0.0090
0.0476 13.5859 -6.7951 0.9221 -0.2212 -0.3175
0.1536 -13.5295 6.8579 -0.9261 0.2221 0.3049
14.3485 -0.2827 6.6429 -0.5801 0.1396 -0.8025
-14.9610 -2.2311 -5.6591 0.4330 -0.1044 0.8953
-0.6943 -12.0671 -19.6891 0.2334 0.9723 0.0090
0.8924 -17.4878 -10.1631 -0.4431 0.8885 0.1193
0.3718 17.9601 10.2251 0.4369 -0.8759 -0.2049
-9.6954 9.9109 7.2753 0.3810 -0.7647 0.5197
-5.1933 2.3324 -17.7128 0.9346 0.3495 0.0659
-8.2709 -5.7745 11.2862 -0.5595 -0.3569 0.7480
6.1263 13.4132 19.6281 -0.2796 -0.8864 -0.3690

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.6(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  80.00   0.50    5.00    --   11.54  57.00  90.00  176
  2  ω     35.00  60.00   0.50    5.00    --  -12.64  57.00 150.00   50
  3  ω    -31.00  17.00   0.50    5.00    --  -12.64  57.00 150.00   96
  4  ω    -52.00 -27.00   0.50    5.00    --  -12.64 108.00  86.00   50
  5  ω    -64.00  -8.00   0.50    5.00    --   11.54 -19.00 -30.00  112
  6  ω    -23.00  49.00   0.50    5.00    --   11.54 -99.00 -30.00  144
  7  ω      0.00  26.00   0.50    5.00    --   11.54-108.00 -11.00   52
  8  ω    -23.00   9.00   0.50    5.00    --  -12.64 -99.00 150.00   64
  9  ω     -1.00  24.00   0.50    5.00    --  -12.64 -99.00   0.00   50
 10  ω    -23.00  23.00   0.50    5.00    --  -12.64 -99.00 -30.00   92
 11  ω    -54.00  39.00   0.50    5.00    --   11.54 -77.00 -90.00  186
 12  ω    -87.00 -51.00   0.50    5.00    --  -12.64-178.00   0.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207904000
_diffrn_orient_matrix_UB_12      0.0477467000
_diffrn_orient_matrix_UB_13      -0.0403825000
_diffrn_orient_matrix_UB_21      0.0233437000
_diffrn_orient_matrix_UB_22      -0.0317418000
_diffrn_orient_matrix_UB_23      -0.0307542000
_diffrn_orient_matrix_UB_31      -0.0619065000
_diffrn_orient_matrix_UB_32      -0.0170620000
_diffrn_orient_matrix_UB_33      0.0121829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5985
_reflns_number_total             6546
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.051
_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)+(0.0416P)²+2.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 F1-B2 \\sim F1A-B2
 with sigma of 0.02
 F2-B2 \\sim F2A-B2
 with sigma of 0.02
 F4-B2 \\sim F4A-B2
 with sigma of 0.02
 F3-B2 \\sim F3A-B2
 with sigma of 0.02
 N1-O1 \\sim N1-O1A
 with sigma of 0.02
 N1-O2 \\sim N1-O2A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C11 \\sim C7-C11A
 with sigma of 0.04
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10
 with sigma of 0.04
 C12-C10 \\sim C12A-C10
 with sigma of 0.04
 C9-C10 \\sim C9A-C10
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C7-C12 \\sim C7-C12A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.04
 C9-C9A \\sim C11A-C11 \\sim C12A-C12 \\sim C8-C8A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F1A) = Uanis(F1) = Uanis(F3A) = Uanis(F3) = Uanis(F4A) = Uanis(F4) =
Uanis(F2) = Uanis(F2A)
Uanis(C16) = Uanis(C16A)
Uanis(O1) = Uanis(O1A) = Uanis(O2) = Uanis(O2A) = Uanis(C31)
Uanis(C21) = Uanis(C20) = Uanis(C22) = Uanis(C23) = Uanis(C24)
Uanis(C8A) = Uanis(C8) = Uanis(C9) = Uanis(C9A) = Uanis(C11) = Uanis(C11A) =
Uanis(C12) = Uanis(C12A)
Uanis(C19) = Uanis(C20) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21)
3. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=1-FVAR(2)
 Sof(F2)=Sof(F4)=Sof(F1)=Sof(F3)=FVAR(2)
 Sof(O1A)=Sof(O2A)=1-FVAR(3)
 Sof(O1)=Sof(O2)=FVAR(3)
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=1-FVAR(4)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(H10)=
 FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B), C17(H17A,H17B), C14(H14A,H14B), C15(H15A,
 H15B), C15(H15C,H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C26(H26), C4(H4), C30(H30), C8(H8), C9(H9), C11(H11),
 C12(H12), C3(H3), C20(H20), C24(H24), C29(H29), C27(H27), C21(H21), C28(H28),
 C23(H23), C22(H22), C8A(H8A), C9A(H9A), C10(H10), C10(H10A), C11A(H11A),
 C12A(H12A)
4.c Fitted hexagon refined as free rotating group:
 C8A(C9A,C10,C11A,C12A,C7)
4.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C31(H31A,H31B,
 H31C)
;
_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
Pt1 Pt 0.80221(2) 0.27267(2) 0.22615(2) 0.03486(7) Uani 1 1 d . . . . .
S1 S 0.68817(10) 0.22956(9) 0.38109(7) 0.0357(2) Uani 1 1 d . . . . .
P1 P 0.81538(11) 0.08660(9) 0.24948(8) 0.0363(2) Uani 1 1 d . . . . .
P2 P 0.73993(11) 0.45856(9) 0.21091(8) 0.0410(3) Uani 1 1 d . . . . .
F5 F 0.4930(4) 0.1655(3) 0.6091(3) 0.1145(16) Uani 1 1 d . . . . .
F6 F 0.2943(3) 0.2087(4) 0.6852(3) 0.0968(12) Uani 1 1 d . . . . .
F2 F 0.1903(8) 0.2162(8) 0.2839(7) 0.1035(10) Uani 0.724(5) 1 d D . P A 1
F4 F 0.3592(7) 0.2662(6) 0.3119(8) 0.1035(10) Uani 0.724(5) 1 d D . P A 1
F8 F 0.4172(5) 0.3433(3) 0.5934(3) 0.1077(14) Uani 1 1 d . . . . .
C13 C 0.7122(5) 0.0247(4) 0.3704(3) 0.0458(10) Uani 1 1 d . . . . .
H13A H 0.665289 -0.026531 0.365877 0.055 Uiso 1 1 calc R U . . .
H13B H 0.768911 -0.019451 0.418501 0.055 Uiso 1 1 calc R U . . .
C1 C 0.9729(4) -0.0037(4) 0.2590(3) 0.0426(10) Uani 1 1 d . . . . .
C18 C 0.6328(5) 0.4552(4) 0.3285(3) 0.0479(11) Uani 1 1 d . . . . .
H18A H 0.684644 0.456275 0.371918 0.057 Uiso 1 1 calc R U . . .
H18B H 0.567120 0.522693 0.316198 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5644(4) 0.3517(4) 0.3801(3) 0.0459(11) Uani 1 1 d . . . . .
H17A H 0.497200 0.357798 0.345104 0.055 Uiso 1 1 calc R U . . .
H17B H 0.523873 0.345368 0.446903 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8694(5) 0.5333(4) 0.1946(3) 0.0492(11) Uani 1 1 d . . . . .
F7 F 0.4619(5) 0.2190(5) 0.7380(4) 0.1308(18) Uani 1 1 d . . . . .
C36 C 0.9002(6) 0.3158(5) 0.0819(4) 0.0661(15) Uani 1 1 d . . . . .
H36A H 0.840932 0.326522 0.039679 0.099 Uiso 1 1 calc R U . . .
H36B H 0.971276 0.256404 0.076867 0.099 Uiso 1 1 calc R U . . .
H36C H 0.933684 0.384338 0.062301 0.099 Uiso 1 1 calc R U . . .
C6 C 0.9810(5) -0.1191(4) 0.2857(4) 0.0546(12) Uani 1 1 d . . . . .
H6 H 0.906281 -0.149458 0.297232 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6136(4) 0.1095(4) 0.4079(3) 0.0467(11) Uani 1 1 d . . . . .
H14A H 0.585205 0.074639 0.478343 0.056 Uiso 1 1 calc R U . . .
H14B H 0.537556 0.133536 0.376312 0.056 Uiso 1 1 calc R U . . .
C5 C 1.1008(6) -0.1884(5) 0.2951(4) 0.0665(15) Uani 1 1 d . . . . .
H5 H 1.106312 -0.265705 0.313291 0.080 Uiso 1 1 calc R U . . .
C2 C 1.0846(4) 0.0401(5) 0.2430(4) 0.0530(12) Uani 1 1 d . . . . .
H2 H 1.079713 0.117050 0.226218 0.064 Uiso 1 1 calc R U . . .
F1 F 0.3378(6) 0.0825(5) 0.3714(5) 0.1035(10) Uani 0.724(5) 1 d D . P A 1
C26 C 0.9920(5) 0.4733(5) 0.2099(4) 0.0601(13) Uani 1 1 d . . . . .
H26 H 1.007745 0.395636 0.226393 0.072 Uiso 1 1 calc R U . . .
C4 C 1.2118(5) -0.1445(6) 0.2779(4) 0.0696(17) Uani 1 1 d . . . . .
H4 H 1.292171 -0.191685 0.283762 0.084 Uiso 1 1 calc R U . . .
C30 C 0.8459(6) 0.6486(5) 0.1714(4) 0.0644(14) Uani 1 1 d . . . . .
H30 H 0.762937 0.689746 0.162655 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7709(5) 0.1979(5) 0.4821(3) 0.0562(13) Uani 1 1 d D . . . .
H15A H 0.735251 0.255508 0.510098 0.067 Uiso 0.264(17) 1 calc R U P B 1
H15B H 0.750650 0.126601 0.532682 0.067 Uiso 0.264(17) 1 calc R U P B 1
H15C H 0.787148 0.267760 0.480544 0.067 Uiso 0.736(17) 1 calc R U P B 2
H15D H 0.713581 0.164974 0.543661 0.067 Uiso 0.736(17) 1 calc R U P B 2
C8 C 0.8393(12) 0.0555(15) 0.0746(8) 0.055(2) Uani 0.46(2) 1 d D . P C 1
H8 H 0.927733 0.056710 0.067450 0.066 Uiso 0.46(2) 1 calc R U P C 1
C9 C 0.7962(11) 0.0425(15) 0.0022(9) 0.055(2) Uani 0.46(2) 1 d D . P C 1
H9 H 0.855277 0.028304 -0.049927 0.066 Uiso 0.46(2) 1 calc R U P C 1
C11 C 0.5713(11) 0.0791(15) 0.0858(9) 0.055(2) Uani 0.46(2) 1 d D . P C 1
H11 H 0.482349 0.098142 0.083548 0.066 Uiso 0.46(2) 1 calc R U P C 1
C12 C 0.6192(10) 0.0770(15) 0.1639(9) 0.055(2) Uani 0.46(2) 1 d D . P C 1
H12 H 0.561626 0.082148 0.219993 0.066 Uiso 0.46(2) 1 calc R U P C 1
C3 C 1.2041(5) -0.0310(6) 0.2521(4) 0.0663(15) Uani 1 1 d . . . . .
H3 H 1.279357 -0.001356 0.240569 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7086(7) 0.5939(6) 0.0199(5) 0.0871(8) Uani 1 1 d . . . . .
H20 H 0.798916 0.589798 0.007311 0.105 Uiso 1 1 calc R U . . .
F3 F 0.1937(6) 0.1877(5) 0.4379(5) 0.1035(10) Uani 0.724(5) 1 d D . P A 1
C24 C 0.5111(7) 0.5527(6) 0.1309(5) 0.0871(8) Uani 1 1 d . . . . .
H24 H 0.466529 0.520898 0.194627 0.105 Uiso 1 1 calc R U . . .
C29 C 0.9475(8) 0.7021(6) 0.1614(5) 0.086(2) Uani 1 1 d . . . . .
H29 H 0.933053 0.779788 0.144744 0.104 Uiso 1 1 calc R U . . .
C27 C 1.0919(6) 0.5279(6) 0.2010(5) 0.0799(18) Uani 1 1 d . . . . .
H27 H 1.174429 0.487221 0.212125 0.096 Uiso 1 1 calc R U . . .
B2 B 0.2731(6) 0.1921(6) 0.3461(5) 0.0605(15) Uani 1 1 d D . . . .
C21 C 0.6388(7) 0.6514(6) -0.0570(5) 0.0871(8) Uani 1 1 d . . . . .
H21 H 0.681899 0.685727 -0.120728 0.105 Uiso 1 1 calc R U . . .
C28 C 1.0680(8) 0.6417(7) 0.1758(5) 0.093(2) Uani 1 1 d . . . . .
H28 H 1.135562 0.678752 0.168198 0.111 Uiso 1 1 calc R U . . .
C23 C 0.4418(7) 0.6092(6) 0.0538(5) 0.0871(8) Uani 1 1 d . . . . .
H23 H 0.351460 0.614098 0.065571 0.105 Uiso 1 1 calc R U . . .
C22 C 0.5061(7) 0.6570(6) -0.0382(5) 0.0871(8) Uani 1 1 d . . . . .
H22 H 0.459377 0.694418 -0.089765 0.105 Uiso 1 1 calc R U . . .
C19 C 0.6459(7) 0.5429(6) 0.1142(5) 0.0871(8) Uani 1 1 d . . . . .
B1 B 0.4170(6) 0.2338(6) 0.6564(5) 0.0617(16) Uani 1 1 d . . . . .
C16 C 0.9106(15) 0.191(3) 0.458(2) 0.071(3) Uani 0.264(17) 1 d D . P B 1
H16A H 0.949150 0.123552 0.444459 0.107 Uiso 0.264(17) 1 calc R U P B 1
H16B H 0.942980 0.188685 0.512219 0.107 Uiso 0.264(17) 1 calc R U P B 1
H16C H 0.932966 0.255537 0.400774 0.107 Uiso 0.264(17) 1 calc R U P B 1
C16A C 0.8945(8) 0.1209(11) 0.4797(7) 0.071(3) Uani 0.736(17) 1 d D . P B 2
H16D H 0.878023 0.047586 0.491968 0.107 Uiso 0.736(17) 1 calc R U P B 2
H16E H 0.938702 0.115773 0.529471 0.107 Uiso 0.736(17) 1 calc R U P B 2
H16F H 0.948294 0.148624 0.416254 0.107 Uiso 0.736(17) 1 calc R U P B 2
F1A F 0.3665(14) 0.1257(14) 0.3008(13) 0.1035(10) Uani 0.276(5) 1 d D . P A 2
F3A F 0.2816(17) 0.1885(13) 0.4377(10) 0.1035(10) Uani 0.276(5) 1 d D . P A 2
F4A F 0.331(2) 0.2897(14) 0.312(2) 0.1035(10) Uani 0.276(5) 1 d D . P A 2
F2A F 0.171(2) 0.237(2) 0.2999(19) 0.1035(10) Uani 0.276(5) 1 d D . P A 2
C31 C 0.8274(8) 0.5996(7) 0.5185(7) 0.1107(16) Uani 1 1 d . . . . .
H31A H 0.756079 0.646105 0.544209 0.166 Uiso 1 1 calc R U . . .
H31B H 0.852580 0.638557 0.449062 0.166 Uiso 1 1 calc R U . . .
H31C H 0.900278 0.583524 0.550717 0.166 Uiso 1 1 calc R U . . .
N1 N 0.7872(6) 0.4954(6) 0.5360(6) 0.0976(19) Uani 1 1 d D . . . .
O1 O 0.7091(10) 0.4737(9) 0.6189(9) 0.1107(16) Uani 0.608(13) 1 d D . P D 2
O2 O 0.8289(12) 0.4303(10) 0.4955(10) 0.1107(16) Uani 0.608(13) 1 d D . P D 2
O1A O 0.6932(13) 0.4471(13) 0.5830(15) 0.1107(16) Uani 0.392(13) 1 d D . P D 3
O2A O 0.8563(17) 0.4662(16) 0.4677(14) 0.1107(16) Uani 0.392(13) 1 d D . P D 3
C8A C 0.8336(7) 0.0851(13) 0.0660(4) 0.055(2) Uani 0.54(2) 1 d DG . P C 2
H8A H 0.916582 0.102625 0.054477 0.066 Uiso 0.54(2) 1 calc R U P C 2
C9A C 0.7884(7) 0.0771(14) -0.0086(4) 0.055(2) Uani 0.54(2) 1 d DG . P C 2
H9A H 0.841065 0.089207 -0.070166 0.066 Uiso 0.54(2) 1 calc R U P C 2
C10 C 0.6644(5) 0.0509(5) 0.0087(3) 0.101(2) Uani 1 1 d DG . . . .
H10 H 0.634573 0.038024 -0.037706 0.121 Uiso 0.46(2) 1 calc R U P C 1
H10A H 0.634163 0.045479 -0.041298 0.121 Uiso 0.54(2) 1 calc R U P C 2
C11A C 0.5857(7) 0.0327(13) 0.1006(5) 0.055(2) Uani 0.54(2) 1 d DG . P C 2
H11A H 0.502776 0.015169 0.112212 0.066 Uiso 0.54(2) 1 calc R U P C 2
C12A C 0.6310(7) 0.0407(13) 0.1753(4) 0.055(2) Uani 0.54(2) 1 d DG . P C 2
H12A H 0.578291 0.028587 0.236856 0.066 Uiso 0.54(2) 1 calc R U P C 2
C7 C 0.7549(4) 0.0669(3) 0.1580(2) 0.0422(10) Uani 1 1 d DG . . . .


_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
Pt1 S1 2.2580(10) . ?
Pt1 P1 2.3034(11) . ?
Pt1 P2 2.3034(11) . ?
Pt1 C36 2.073(5) . ?
S1 C17 1.811(4) . ?
S1 C14 1.803(4) . ?
S1 C15 1.813(4) . ?
P1 C13 1.850(4) . ?
P1 C1 1.809(4) . ?
P1 C7 1.802(3) . ?
P2 C18 1.844(4) . ?
P2 C25 1.807(5) . ?
P2 C19 1.804(6) . ?
F5 B1 1.362(7) . ?
F6 B1 1.354(7) . ?
F2 B2 1.347(8) . ?
F4 B2 1.365(9) . ?
F8 B1 1.364(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.521(6) . ?
C1 C6 1.390(7) . ?
C1 C2 1.382(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.530(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C25 C26 1.377(7) . ?
C25 C30 1.384(7) . ?
F7 B1 1.363(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.381(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.372(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(7) . ?
F1 B2 1.378(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.437(16) . ?
C15 C16A 1.457(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(12) . ?
C8 C7 1.393(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(12) . ?
C11 C10 1.440(12) . ?
C12 H12 0.9300 . ?
C12 C7 1.412(11) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(9) . ?
C20 C19 1.373(9) . ?
F3 B2 1.418(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(9) . ?
C24 C19 1.385(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.357(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.360(10) . ?
B2 F1A 1.394(14) . ?
B2 F3A 1.394(14) . ?
B2 F4A 1.411(16) . ?
B2 F2A 1.326(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(9) . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.346(9) . ?
C22 H22 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 N1 1.444(10) . ?
N1 O1 1.282(11) . ?
N1 O2 1.189(11) . ?
N1 O1A 1.227(13) . ?
N1 O2A 1.248(14) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C8A C7 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C7 1.3900 . ?

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
S1 Pt1 P1 86.68(4) . . ?
S1 Pt1 P2 86.47(4) . . ?
P1 Pt1 P2 167.29(4) . . ?
C36 Pt1 S1 177.75(18) . . ?
C36 Pt1 P1 94.03(16) . . ?
C36 Pt1 P2 92.43(16) . . ?
C17 S1 Pt1 106.11(15) . . ?
C17 S1 C15 105.7(2) . . ?
C14 S1 Pt1 107.06(15) . . ?
C14 S1 C17 110.6(2) . . ?
C14 S1 C15 107.5(2) . . ?
C15 S1 Pt1 119.80(17) . . ?
C13 P1 Pt1 105.51(15) . . ?
C1 P1 Pt1 118.29(15) . . ?
C1 P1 C13 104.6(2) . . ?
C7 P1 Pt1 114.12(14) . . ?
C7 P1 C13 108.3(2) . . ?
C7 P1 C1 105.39(19) . . ?
C18 P2 Pt1 105.25(15) . . ?
C25 P2 Pt1 116.34(17) . . ?
C25 P2 C18 106.4(2) . . ?
C19 P2 Pt1 113.6(3) . . ?
C19 P2 C18 107.4(3) . . ?
C19 P2 C25 107.3(3) . . ?
P1 C13 H13A 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 P1 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C6 C1 P1 119.6(3) . . ?
C2 C1 P1 120.8(4) . . ?
C2 C1 C6 119.6(4) . . ?
P2 C18 H18A 108.9 . . ?
P2 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 P2 113.2(3) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
S1 C17 H17A 110.3 . . ?
S1 C17 H17B 110.3 . . ?
C18 C17 S1 107.1(3) . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C26 C25 P2 119.2(4) . . ?
C26 C25 C30 119.6(5) . . ?
C30 C25 P2 121.2(4) . . ?
Pt1 C36 H36A 109.5 . . ?
Pt1 C36 H36B 109.5 . . ?
Pt1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
S1 C14 H14A 109.8 . . ?
S1 C14 H14B 109.8 . . ?
C13 C14 S1 109.3(3) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C25 C30 H30 120.4 . . ?
C25 C30 C29 119.2(6) . . ?
C29 C30 H30 120.4 . . ?
S1 C15 H15A 108.3 . . ?
S1 C15 H15B 108.3 . . ?
S1 C15 H15C 108.8 . . ?
S1 C15 H15D 108.8 . . ?
H15A C15 H15B 107.4 . . ?
H15C C15 H15D 107.7 . . ?
C16 C15 S1 116.0(11) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C16A C15 S1 113.7(5) . . ?
C16A C15 H15C 108.8 . . ?
C16A C15 H15D 108.8 . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.2(9) . . ?
C7 C8 H8 118.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(9) . . ?
C10 C9 H9 120.7 . . ?
C12 C11 H11 121.2 . . ?
C12 C11 C10 117.6(9) . . ?
C10 C11 H11 121.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C7 120.1(9) . . ?
C7 C12 H12 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C23 120.8(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
F2 B2 F4 112.9(8) . . ?
F2 B2 F1 112.3(6) . . ?
F2 B2 F3 106.2(7) . . ?
F4 B2 F1 111.0(6) . . ?
F4 B2 F3 113.4(7) . . ?
F1 B2 F3 100.3(6) . . ?
F1A B2 F4A 101.2(14) . . ?
F3A B2 F1A 120.8(11) . . ?
F3A B2 F4A 82.8(15) . . ?
F2A B2 F1A 110.7(13) . . ?
F2A B2 F3A 127.4(14) . . ?
F2A B2 F4A 98.1(16) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.4 . . ?
C20 C19 P2 119.9(5) . . ?
C20 C19 C24 118.2(6) . . ?
C24 C19 P2 121.7(5) . . ?
F5 B1 F8 108.6(5) . . ?
F5 B1 F7 112.0(6) . . ?
F6 B1 F5 108.6(5) . . ?
F6 B1 F8 110.9(6) . . ?
F6 B1 F7 108.1(5) . . ?
F7 B1 F8 108.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
O1 N1 C31 104.6(9) . . ?
O2 N1 C31 130.6(10) . . ?
O2 N1 O1 123.8(9) . . ?
O1A N1 C31 136.8(11) . . ?
O1A N1 O2A 117.2(13) . . ?
O2A N1 C31 103.8(11) . . ?
C9A C8A H8A 120.0 . . ?
C9A C8A C7 120.0 . . ?
C7 C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10 C9A C8A 120.0 . . ?
C10 C9A H9A 120.0 . . ?
C9 C10 C11 121.4(7) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C9A C10 H10A 120.0 . . ?
C9A C10 C11A 120.0 . . ?
C11A C10 H10A 120.0 . . ?
C10 C11A H11A 120.0 . . ?
C12A C11A C10 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C7 120.0 . . ?
C7 C12A H12A 120.0 . . ?
C8 C7 P1 120.6(5) . . ?
C8 C7 C12 118.8(7) . . ?
C12 C7 P1 120.2(5) . . ?
C8A C7 P1 117.8(2) . . ?
C12A C7 P1 122.1(2) . . ?
C12A C7 C8A 120.0 . . ?

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
Pt1 S1 C17 C18 -48.0(3) . . . . ?
Pt1 S1 C14 C13 43.1(3) . . . . ?
Pt1 S1 C15 C16 -6.2(18) . . . . ?
Pt1 S1 C15 C16A -45.7(7) . . . . ?
Pt1 P1 C13 C14 19.0(4) . . . . ?
Pt1 P1 C1 C6 171.7(3) . . . . ?
Pt1 P1 C1 C2 -6.3(4) . . . . ?
Pt1 P1 C7 C8 92.6(9) . . . . ?
Pt1 P1 C7 C12 -79.5(8) . . . . ?
Pt1 P1 C7 C8A 76.3(7) . . . . ?
Pt1 P1 C7 C12A -100.1(8) . . . . ?
Pt1 P2 C18 C17 -26.5(4) . . . . ?
Pt1 P2 C25 C26 -11.8(5) . . . . ?
Pt1 P2 C25 C30 171.1(4) . . . . ?
Pt1 P2 C19 C20 -87.6(7) . . . . ?
Pt1 P2 C19 C24 88.4(7) . . . . ?
P1 C13 C14 S1 -40.4(4) . . . . ?
P1 C1 C6 C5 -178.6(4) . . . . ?
P1 C1 C2 C3 179.1(4) . . . . ?
P2 C18 C17 S1 48.4(4) . . . . ?
P2 C25 C26 C27 -178.0(4) . . . . ?
P2 C25 C30 C29 178.8(4) . . . . ?
C13 P1 C1 C6 54.7(4) . . . . ?
C13 P1 C1 C2 -123.3(4) . . . . ?
C13 P1 C7 C8 -150.2(9) . . . . ?
C13 P1 C7 C12 37.7(8) . . . . ?
C13 P1 C7 C8A -166.6(7) . . . . ?
C13 P1 C7 C12A 17.0(8) . . . . ?
C1 P1 C13 C14 144.5(3) . . . . ?
C1 P1 C7 C8 -38.8(10) . . . . ?
C1 P1 C7 C12 149.1(8) . . . . ?
C1 P1 C7 C8A -55.1(8) . . . . ?
C1 P1 C7 C12A 128.5(8) . . . . ?
C1 C6 C5 C4 -0.3(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C18 P2 C25 C26 105.0(4) . . . . ?
C18 P2 C25 C30 -72.0(5) . . . . ?
C18 P2 C19 C20 156.5(6) . . . . ?
C18 P2 C19 C24 -27.5(7) . . . . ?
C17 S1 C14 C13 158.2(3) . . . . ?
C17 S1 C15 C16 -125.7(18) . . . . ?
C17 S1 C15 C16A -165.2(7) . . . . ?
C25 P2 C18 C17 -150.5(3) . . . . ?
C25 P2 C19 C20 42.5(7) . . . . ?
C25 P2 C19 C24 -141.6(6) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
C25 C30 C29 C28 -1.1(9) . . . . ?
C6 C1 C2 C3 1.1(7) . . . . ?
C6 C5 C4 C3 0.6(8) . . . . ?
C14 S1 C17 C18 -163.8(3) . . . . ?
C14 S1 C15 C16 116.1(18) . . . . ?
C14 S1 C15 C16A 76.7(7) . . . . ?
C5 C4 C3 C2 -0.1(8) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
C26 C25 C30 C29 1.8(8) . . . . ?
C26 C27 C28 C29 1.5(10) . . . . ?
C30 C25 C26 C27 -0.9(8) . . . . ?
C30 C29 C28 C27 -0.6(11) . . . . ?
C15 S1 C17 C18 80.2(4) . . . . ?
C15 S1 C14 C13 -86.9(4) . . . . ?
C8 C9 C10 C11 3.6(14) . . . . ?
C9 C8 C7 P1 -178.8(8) . . . . ?
C9 C8 C7 C12 -6.6(15) . . . . ?
C11 C12 C7 P1 170.1(8) . . . . ?
C11 C12 C7 C8 -2.1(13) . . . . ?
C12 C11 C10 C9 -11.8(15) . . . . ?
C20 C21 C22 C23 1.0(12) . . . . ?
C24 C23 C22 C21 -0.4(12) . . . . ?
C21 C20 C19 P2 174.7(6) . . . . ?
C21 C20 C19 C24 -1.5(12) . . . . ?
C23 C24 C19 P2 -173.9(6) . . . . ?
C23 C24 C19 C20 2.1(12) . . . . ?
C19 P2 C18 C17 94.9(4) . . . . ?
C19 P2 C25 C26 -140.3(5) . . . . ?
C19 P2 C25 C30 42.6(5) . . . . ?
C19 C20 C21 C22 -0.1(12) . . . . ?
C19 C24 C23 C22 -1.2(12) . . . . ?
C8A C9A C10 C11A 0.0 . . . . ?
C9A C8A C7 P1 -176.5(3) . . . . ?
C9A C8A C7 C12A 0.0 . . . . ?
C9A C10 C11A C12A 0.0 . . . . ?
C10 C11 C12 C7 10.8(16) . . . . ?
C10 C11A C12A C7 0.0 . . . . ?
C11A C12A C7 P1 176.3(3) . . . . ?
C11A C12A C7 C8A 0.0 . . . . ?
C7 P1 C13 C14 -103.6(4) . . . . ?
C7 P1 C1 C6 -59.3(4) . . . . ?
C7 P1 C1 C2 122.7(4) . . . . ?
C7 C8 C9 C10 5.8(16) . . . . ?
C7 C8A C9A C10 0.0 . . . . ?

