# 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. 
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#######################################################################

data_wcl_13_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2191151'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 O2 P'
_chemical_formula_sum            'C37 H27 O2 P'
_chemical_formula_weight         534.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4208(9)
_cell_length_b                   10.7638(9)
_cell_length_c                   11.9994(10)
_cell_angle_alpha                99.167(2)
_cell_angle_beta                 94.905(2)
_cell_angle_gamma                94.346(2)
_cell_volume                     1318.41(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.164
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9154.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.728
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                5178
_reflns_number_total             7395
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.031
_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)+(0.0443P)²+0.9439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15),
 C16(H16), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
1.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
P1 P 0.32696(5) 0.31374(4) 0.69882(4) 0.01164(11) Uani 1 1 d . . . . .
O1 O 0.16268(12) 0.07916(13) 0.82913(11) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.45317(13) -0.02356(13) 0.88162(12) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.414454 -0.085927 0.840956 0.030 Uiso 1 1 calc R U . . .
C1 C 0.38916(18) -0.01040(17) 0.61908(16) 0.0156(4) Uani 1 1 d . . . . .
H1 H 0.477386 -0.008231 0.611728 0.019 Uiso 1 1 calc R U . . .
C2 C 0.30189(19) -0.06278(18) 0.52692(16) 0.0178(4) Uani 1 1 d . . . . .
H2A H 0.331509 -0.096051 0.458447 0.021 Uiso 1 1 calc R U . . .
C3 C 0.17089(19) -0.06538(18) 0.53712(17) 0.0185(4) Uani 1 1 d . . . . .
H3 H 0.112180 -0.100052 0.475196 0.022 Uiso 1 1 calc R U . . .
C4 C 0.12645(18) -0.01670(17) 0.63896(17) 0.0166(4) Uani 1 1 d . . . . .
H4 H 0.038151 -0.017713 0.645746 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1777(2) 0.22791(19) 0.99587(17) 0.0206(4) Uani 1 1 d . . . . .
H5 H 0.088425 0.214843 0.995917 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2496(2) 0.3153(2) 1.07934(17) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.208212 0.362318 1.135161 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3824(2) 0.3333(2) 1.08036(17) 0.0241(5) Uani 1 1 d . . . . .
H7 H 0.430376 0.391960 1.136712 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4435(2) 0.26337(19) 0.99704(16) 0.0189(4) Uani 1 1 d . . . . .
H8 H 0.532910 0.275390 0.998044 0.023 Uiso 1 1 calc R U . . .
C9 C 0.43809(17) 0.08679(17) 0.82792(15) 0.0132(4) Uani 1 1 d . . . . .
C10 C 0.34690(17) 0.03887(16) 0.72216(15) 0.0122(4) Uani 1 1 d . . . . .
C11 C 0.21451(18) 0.03330(17) 0.73023(16) 0.0137(4) Uani 1 1 d . . . . .
C12 C 0.37345(18) 0.17541(17) 0.91177(15) 0.0143(4) Uani 1 1 d . . . . .
C13 C 0.24041(19) 0.16020(18) 0.91229(16) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.57143(17) 0.14410(17) 0.80519(15) 0.0126(4) Uani 1 1 d . . . . .
C15 C 0.67752(18) 0.08541(18) 0.84112(16) 0.0170(4) Uani 1 1 d . . . . .
H15 H 0.661931 0.013455 0.873509 0.020 Uiso 1 1 calc R U . . .
C16 C 0.80722(18) 0.12653(18) 0.83227(17) 0.0190(4) Uani 1 1 d . . . . .
H16 H 0.874378 0.082412 0.857239 0.023 Uiso 1 1 calc R U . . .
C17 C 0.83169(18) 0.23221(18) 0.78636(17) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.77122(18) 0.39928(18) 0.70087(16) 0.0165(4) Uani 1 1 d . . . . .
C19 C 0.68499(18) 0.47073(18) 0.65567(16) 0.0164(4) Uani 1 1 d . . . . .
H19 H 0.712324 0.539440 0.622732 0.020 Uiso 1 1 calc R U . . .
C20 C 0.55391(18) 0.43706(18) 0.66058(16) 0.0157(4) Uani 1 1 d . . . . .
H20 H 0.494810 0.486052 0.629928 0.019 Uiso 1 1 calc R U . . .
C21 C 0.50506(17) 0.33586(17) 0.70781(15) 0.0132(4) Uani 1 1 d . . . . .
C22 C 0.59376(17) 0.25637(17) 0.75441(15) 0.0119(4) Uani 1 1 d . . . . .
C23 C 0.72616(17) 0.29453(17) 0.74799(15) 0.0137(4) Uani 1 1 d . . . . .
C24 C 0.95731(19) 0.3009(2) 0.7661(2) 0.0226(5) Uani 1 1 d . . . . .
H24A H 1.008(2) 0.245(2) 0.719(2) 0.027(6) Uiso 1 1 d . . . . .
H24B H 1.014(2) 0.330(2) 0.835(2) 0.026(6) Uiso 1 1 d . . . . .
C25 C 0.9164(2) 0.4120(2) 0.7097(2) 0.0263(5) Uani 1 1 d . . . . .
H25A H 0.955(2) 0.496(3) 0.753(2) 0.038(7) Uiso 1 1 d . . . . .
H25B H 0.948(2) 0.407(2) 0.636(2) 0.039(7) Uiso 1 1 d . . . . .
C26 C 0.28370(17) 0.47576(17) 0.74012(16) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.26128(18) 0.50876(18) 0.85315(16) 0.0174(4) Uani 1 1 d . . . . .
H27 H 0.270243 0.450001 0.901680 0.021 Uiso 1 1 calc R U . . .
C28 C 0.22583(19) 0.62750(19) 0.89485(18) 0.0223(4) Uani 1 1 d . . . . .
H28 H 0.210874 0.647744 0.970635 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2128(2) 0.7155(2) 0.82397(19) 0.0251(5) Uani 1 1 d . . . . .
H29 H 0.190033 0.795595 0.851912 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2336(2) 0.6842(2) 0.71100(19) 0.0243(5) Uani 1 1 d . . . . .
H30 H 0.224538 0.743460 0.662948 0.029 Uiso 1 1 calc R U . . .
C31 C 0.26807(19) 0.56495(19) 0.66903(17) 0.0191(4) Uani 1 1 d . . . . .
H31 H 0.280801 0.544442 0.592753 0.023 Uiso 1 1 calc R U . . .
C32 C 0.28665(18) 0.28285(17) 0.54499(16) 0.0144(4) Uani 1 1 d . . . . .
C33 C 0.15846(19) 0.28757(19) 0.50424(17) 0.0198(4) Uani 1 1 d . . . . .
H33 H 0.099788 0.317454 0.554009 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1171(2) 0.2483(2) 0.39040(18) 0.0253(5) Uani 1 1 d . . . . .
H34 H 0.031469 0.253604 0.363995 0.030 Uiso 1 1 calc R U . . .
C35 C 0.2023(2) 0.20139(19) 0.31615(18) 0.0265(5) Uani 1 1 d . . . . .
H35 H 0.173640 0.171906 0.240331 0.032 Uiso 1 1 calc R U . . .
C36 C 0.3303(2) 0.19833(19) 0.35471(17) 0.0248(5) Uani 1 1 d . . . . .
H36 H 0.388553 0.168943 0.304321 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3725(2) 0.23890(18) 0.46830(16) 0.0188(4) Uani 1 1 d . . . . .
H37 H 0.459082 0.236743 0.493550 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C21 1.8449(19) . ?
P1 C26 1.8364(19) . ?
P1 C32 1.8289(19) . ?
O1 C11 1.381(2) . ?
O1 C13 1.375(2) . ?
O2 H2 0.8200 . ?
O2 C9 1.451(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(3) . ?
C1 C10 1.387(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C11 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C5 C13 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C12 1.391(3) . ?
C9 C10 1.513(2) . ?
C9 C12 1.511(3) . ?
C9 C14 1.541(3) . ?
C10 C11 1.389(3) . ?
C12 C13 1.384(3) . ?
C14 C15 1.385(3) . ?
C14 C22 1.450(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(3) . ?
C17 C23 1.412(3) . ?
C17 C24 1.512(3) . ?
C18 C19 1.359(3) . ?
C18 C23 1.407(3) . ?
C18 C25 1.502(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 C22 1.443(3) . ?
C22 C23 1.421(2) . ?
C24 H24A 0.98(2) . ?
C24 H24B 0.97(2) . ?
C24 C25 1.535(3) . ?
C25 H25A 1.00(3) . ?
C25 H25B 0.96(3) . ?
C26 C27 1.391(3) . ?
C26 C31 1.392(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(3) . ?
C32 C37 1.392(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9300 . ?

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
C26 P1 C21 102.42(8) . . ?
C32 P1 C21 100.78(8) . . ?
C32 P1 C26 103.35(8) . . ?
C13 O1 C11 118.41(14) . . ?
C9 O2 H2 109.5 . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C10 120.99(18) . . ?
C10 C1 H1 119.5 . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 C1 119.74(18) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.32(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C11 C4 C3 119.20(18) . . ?
C11 C4 H4 120.4 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C13 119.07(19) . . ?
C13 C5 H5 120.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.48(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.58(19) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C12 121.13(19) . . ?
C12 C8 H8 119.4 . . ?
O2 C9 C10 104.55(14) . . ?
O2 C9 C12 104.44(14) . . ?
O2 C9 C14 109.88(14) . . ?
C10 C9 C14 114.39(15) . . ?
C12 C9 C10 110.53(15) . . ?
C12 C9 C14 112.30(15) . . ?
C1 C10 C9 122.95(16) . . ?
C1 C10 C11 117.92(17) . . ?
C11 C10 C9 118.88(16) . . ?
O1 C11 C10 122.40(16) . . ?
C4 C11 O1 115.78(16) . . ?
C4 C11 C10 121.81(17) . . ?
C8 C12 C9 122.38(17) . . ?
C13 C12 C8 118.04(18) . . ?
C13 C12 C9 119.21(16) . . ?
O1 C13 C5 116.08(17) . . ?
O1 C13 C12 122.23(17) . . ?
C5 C13 C12 121.68(18) . . ?
C15 C14 C9 116.39(16) . . ?
C15 C14 C22 118.37(17) . . ?
C22 C14 C9 125.18(15) . . ?
C14 C15 H15 117.6 . . ?
C14 C15 C16 124.89(18) . . ?
C16 C15 H15 117.6 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.28(18) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C23 118.63(17) . . ?
C16 C17 C24 131.44(18) . . ?
C23 C17 C24 109.92(17) . . ?
C19 C18 C23 119.65(18) . . ?
C19 C18 C25 130.03(19) . . ?
C23 C18 C25 110.32(17) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.47(18) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 117.6 . . ?
C21 C20 C19 124.89(18) . . ?
C21 C20 H20 117.6 . . ?
C20 C21 P1 114.65(14) . . ?
C20 C21 C22 119.12(17) . . ?
C22 C21 P1 126.19(14) . . ?
C21 C22 C14 131.36(17) . . ?
C23 C22 C14 114.63(16) . . ?
C23 C22 C21 114.00(16) . . ?
C17 C23 C22 125.18(17) . . ?
C18 C23 C17 109.97(17) . . ?
C18 C23 C22 124.84(17) . . ?
C17 C24 H24A 111.1(14) . . ?
C17 C24 H24B 113.5(14) . . ?
C17 C24 C25 104.73(16) . . ?
H24A C24 H24B 103.5(19) . . ?
C25 C24 H24A 113.1(14) . . ?
C25 C24 H24B 111.2(14) . . ?
C18 C25 C24 105.04(17) . . ?
C18 C25 H25A 112.6(14) . . ?
C18 C25 H25B 111.4(15) . . ?
C24 C25 H25A 112.3(15) . . ?
C24 C25 H25B 110.4(15) . . ?
H25A C25 H25B 105(2) . . ?
C27 C26 P1 115.45(14) . . ?
C27 C26 C31 118.18(18) . . ?
C31 C26 P1 126.34(15) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.26(19) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.75(19) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.55(19) . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 117.53(15) . . ?
C33 C32 C37 118.31(18) . . ?
C37 C32 P1 123.58(15) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.72(19) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.68(19) . . ?
C36 C37 H37 119.7 . . ?

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
P1 C21 C22 C14 -0.5(3) . . . . ?
P1 C21 C22 C23 178.69(13) . . . . ?
P1 C26 C27 C28 -178.94(15) . . . . ?
P1 C26 C31 C30 179.27(15) . . . . ?
P1 C32 C33 C34 -170.96(15) . . . . ?
P1 C32 C37 C36 169.66(15) . . . . ?
O2 C9 C10 C1 -88.7(2) . . . . ?
O2 C9 C10 C11 85.40(19) . . . . ?
O2 C9 C12 C8 89.5(2) . . . . ?
O2 C9 C12 C13 -83.36(19) . . . . ?
O2 C9 C14 C15 -1.7(2) . . . . ?
O2 C9 C14 C22 -178.83(16) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C10 C11 O1 179.70(16) . . . . ?
C1 C10 C11 C4 -1.4(3) . . . . ?
C2 C1 C10 C9 174.60(17) . . . . ?
C2 C1 C10 C11 0.4(3) . . . . ?
C2 C3 C4 C11 -0.6(3) . . . . ?
C3 C4 C11 O1 -179.53(16) . . . . ?
C3 C4 C11 C10 1.5(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C5 C13 O1 -177.15(17) . . . . ?
C6 C5 C13 C12 1.7(3) . . . . ?
C6 C7 C8 C12 0.2(3) . . . . ?
C7 C8 C12 C9 -172.56(18) . . . . ?
C7 C8 C12 C13 0.3(3) . . . . ?
C8 C12 C13 O1 177.46(17) . . . . ?
C8 C12 C13 C5 -1.3(3) . . . . ?
C9 C10 C11 O1 5.3(3) . . . . ?
C9 C10 C11 C4 -175.85(16) . . . . ?
C9 C12 C13 O1 -9.4(3) . . . . ?
C9 C12 C13 C5 171.84(17) . . . . ?
C9 C14 C15 C16 -177.29(18) . . . . ?
C9 C14 C22 C21 -4.1(3) . . . . ?
C9 C14 C22 C23 176.68(16) . . . . ?
C10 C1 C2 C3 0.5(3) . . . . ?
C10 C9 C12 C8 -158.62(17) . . . . ?
C10 C9 C12 C13 28.6(2) . . . . ?
C10 C9 C14 C15 -118.91(18) . . . . ?
C10 C9 C14 C22 64.0(2) . . . . ?
C11 O1 C13 C5 164.27(17) . . . . ?
C11 O1 C13 C12 -14.5(3) . . . . ?
C12 C9 C10 C1 159.41(17) . . . . ?
C12 C9 C10 C11 -26.4(2) . . . . ?
C12 C9 C14 C15 114.07(18) . . . . ?
C12 C9 C14 C22 -63.1(2) . . . . ?
C13 O1 C11 C4 -162.25(16) . . . . ?
C13 O1 C11 C10 16.7(3) . . . . ?
C13 C5 C6 C7 -1.1(3) . . . . ?
C14 C9 C10 C1 31.5(2) . . . . ?
C14 C9 C10 C11 -154.38(16) . . . . ?
C14 C9 C12 C8 -29.6(2) . . . . ?
C14 C9 C12 C13 157.63(16) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C14 C22 C23 C17 0.0(3) . . . . ?
C14 C22 C23 C18 179.10(17) . . . . ?
C15 C14 C22 C21 178.79(18) . . . . ?
C15 C14 C22 C23 -0.4(2) . . . . ?
C15 C16 C17 C23 -1.1(3) . . . . ?
C15 C16 C17 C24 179.3(2) . . . . ?
C16 C17 C23 C18 -178.46(18) . . . . ?
C16 C17 C23 C22 0.7(3) . . . . ?
C16 C17 C24 C25 179.1(2) . . . . ?
C17 C24 C25 C18 -0.3(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C17 178.14(17) . . . . ?
C19 C18 C23 C22 -1.1(3) . . . . ?
C19 C18 C25 C24 -178.5(2) . . . . ?
C19 C20 C21 P1 -178.83(15) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C21 C22 C14 -177.96(18) . . . . ?
C20 C21 C22 C23 1.2(2) . . . . ?
C21 P1 C26 C27 -97.17(15) . . . . ?
C21 P1 C26 C31 84.83(18) . . . . ?
C21 P1 C32 C33 -166.64(15) . . . . ?
C21 P1 C32 C37 22.23(18) . . . . ?
C21 C22 C23 C17 -179.30(17) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C22 C14 C15 C16 0.0(3) . . . . ?
C23 C17 C24 C25 -0.5(2) . . . . ?
C23 C18 C19 C20 1.2(3) . . . . ?
C23 C18 C25 C24 1.1(2) . . . . ?
C24 C17 C23 C18 1.2(2) . . . . ?
C24 C17 C23 C22 -179.59(18) . . . . ?
C25 C18 C19 C20 -179.3(2) . . . . ?
C25 C18 C23 C17 -1.4(2) . . . . ?
C25 C18 C23 C22 179.37(18) . . . . ?
C26 P1 C21 C20 -44.45(16) . . . . ?
C26 P1 C21 C22 137.98(16) . . . . ?
C26 P1 C32 C33 -60.97(17) . . . . ?
C26 P1 C32 C37 127.90(17) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C26 C31 C30 1.3(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C26 -0.8(3) . . . . ?
C31 C26 C27 C28 -0.8(3) . . . . ?
C32 P1 C21 C20 61.97(15) . . . . ?
C32 P1 C21 C22 -115.61(16) . . . . ?
C32 P1 C26 C27 158.41(14) . . . . ?
C32 P1 C26 C31 -19.59(19) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C33 C32 C37 C36 -1.4(3) . . . . ?
C33 C34 C35 C36 -2.6(3) . . . . ?
C34 C35 C36 C37 1.8(3) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?

_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_wei_07_24_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2191153'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 N P, B F3.949'
_chemical_formula_sum            'C38 H29 B F4.03 N P'
_chemical_formula_weight         617.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   9.0075(6)
_cell_length_b                   15.4256(7)
_cell_length_c                   20.8849(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.520(2)
_cell_angle_gamma                90
_cell_volume                     2896.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      22.439
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19955
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.878
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                3646
_reflns_number_total             6649
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.029
_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)+(0.0586P)²+0.6369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16),
 C17(H17), C20(H20), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.56734(8) 0.35385(4) 0.25580(4) 0.0243(2) Uani 1 1 d . . . . .
F1 F 0.8399(6) 0.2443(3) 0.57886(18) 0.0421(18) Uani 0.483(8) 1 d . . . A 2
F2 F 0.9352(6) 0.2785(3) 0.5578(2) 0.054(2) Uani 0.499(9) 1 d . . . A 1
F3 F 0.9359(5) 0.3112(2) 0.4943(3) 0.043(2) Uani 0.492(11) 1 d . . . A 2
F4 F 0.8390(11) 0.3069(3) 0.4590(3) 0.069(3) Uani 0.486(11) 1 d . . . A 1
F5 F 0.6976(4) 0.2669(3) 0.4866(2) 0.0363(17) Uani 0.490(9) 1 d . . . A 2
F6 F 0.7290(5) 0.2099(4) 0.5211(3) 0.064(3) Uani 0.499(9) 1 d . . . A 1
F7 F 0.9150(3) 0.17243(13) 0.48412(11) 0.0889(9) Uani 1 1 d . . . . .
N1 N 0.7858(3) 0.47836(14) 0.15954(12) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.4085(3) 0.55638(16) 0.19119(14) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.346351 0.560522 0.226196 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3563(3) 0.58476(16) 0.13127(14) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.258380 0.607404 0.124900 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4479(3) 0.57986(17) 0.08064(14) 0.0281(7) Uani 1 1 d . . . . .
H3 H 0.412084 0.598676 0.039211 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5914(3) 0.54782(16) 0.08966(14) 0.0272(7) Uani 1 1 d . . . . .
H4 H 0.654000 0.546529 0.054698 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0137(3) 0.47949(18) 0.23051(17) 0.0342(8) Uani 1 1 d . . . . .
H5 H 1.073480 0.473542 0.194834 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0796(3) 0.48456(19) 0.29179(17) 0.0402(9) Uani 1 1 d . . . . .
H6 H 1.184759 0.480424 0.298007 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9957(3) 0.4955(2) 0.34403(17) 0.0418(9) Uani 1 1 d . . . . .
H7 H 1.042490 0.501204 0.385837 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8418(3) 0.49814(18) 0.33498(16) 0.0346(8) Uani 1 1 d . . . . .
H8 H 0.783265 0.505509 0.370907 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6053(3) 0.47876(15) 0.26340(13) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.5513(3) 0.52170(15) 0.20117(14) 0.0223(6) Uani 1 1 d . . . . .
C11 C 0.6445(3) 0.51747(16) 0.14958(14) 0.0251(7) Uani 1 1 d . . . . .
C12 C 0.7727(3) 0.49018(16) 0.27434(15) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.8583(3) 0.48314(16) 0.22095(15) 0.0275(7) Uani 1 1 d . . . . .
C14 C 0.8749(4) 0.4648(2) 0.10371(17) 0.0427(8) Uani 1 1 d . . . . .
H14A H 0.922972 0.519314 0.092752 0.064 Uiso 1 1 calc R U . . .
H14B H 0.809995 0.445211 0.067162 0.064 Uiso 1 1 calc R U . . .
H14C H 0.951000 0.420702 0.114017 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5192(3) 0.50174(16) 0.32171(14) 0.0241(6) Uani 1 1 d . . . . .
C16 C 0.4997(3) 0.58227(17) 0.34906(14) 0.0256(7) Uani 1 1 d . . . . .
H16 H 0.542049 0.631653 0.330021 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4182(3) 0.59373(17) 0.40486(14) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.405799 0.650103 0.422055 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3574(3) 0.52280(17) 0.43385(13) 0.0253(6) Uani 1 1 d . . . . .
C19 C 0.3105(3) 0.37259(17) 0.43709(13) 0.0236(6) Uani 1 1 d . . . . .
C20 C 0.3222(3) 0.29014(17) 0.41182(13) 0.0243(6) Uani 1 1 d . . . . .
H20 H 0.276920 0.242410 0.431746 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4015(3) 0.27699(16) 0.35645(13) 0.0219(6) Uani 1 1 d . . . . .
H21 H 0.410047 0.220061 0.339714 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4671(3) 0.34565(15) 0.32604(13) 0.0193(6) Uani 1 1 d . . . . .
C23 C 0.4554(3) 0.42994(16) 0.35136(13) 0.0201(6) Uani 1 1 d . . . . .
C24 C 0.3776(3) 0.44107(16) 0.40600(13) 0.0219(6) Uani 1 1 d . . . . .
C25 C 0.2687(4) 0.50981(19) 0.49218(15) 0.0347(8) Uani 1 1 d . . . . .
H25A H 0.182(3) 0.5443(17) 0.4884(13) 0.027(8) Uiso 1 1 d . . . . .
H25B H 0.327(3) 0.5283(18) 0.5340(15) 0.039(9) Uiso 1 1 d . . . . .
C26 C 0.2335(4) 0.41023(18) 0.49337(15) 0.0315(7) Uani 1 1 d . . . . .
H26A H 0.274(3) 0.387(2) 0.5360(16) 0.047(9) Uiso 1 1 d . . . . .
H26B H 0.127(4) 0.399(2) 0.4894(17) 0.059(11) Uiso 1 1 d . . . . .
C27 C 0.4497(3) 0.32886(16) 0.18624(13) 0.0243(6) Uani 1 1 d . . . . .
C28 C 0.5036(4) 0.33026(17) 0.12493(15) 0.0333(8) Uani 1 1 d . . . . .
H28 H 0.605666 0.342218 0.119767 0.040 Uiso 1 1 calc R U . . .
C29 C 0.4084(4) 0.31421(18) 0.07177(15) 0.0354(8) Uani 1 1 d . . . . .
H29 H 0.445901 0.313278 0.030240 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2592(4) 0.29957(18) 0.07882(15) 0.0333(7) Uani 1 1 d . . . . .
H30 H 0.193883 0.290217 0.042020 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2042(3) 0.29843(18) 0.13940(14) 0.0311(7) Uani 1 1 d . . . . .
H31 H 0.101642 0.287535 0.144043 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2986(3) 0.31314(17) 0.19308(14) 0.0261(7) Uani 1 1 d . . . . .
H32 H 0.260806 0.312563 0.234550 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7330(3) 0.29074(18) 0.26354(19) 0.0405(8) Uani 1 1 d . U . . .
C34 C 0.7922(4) 0.24612(18) 0.2126(2) 0.0506(9) Uani 1 1 d . U . . .
H34 H 0.741620 0.245736 0.171314 0.061 Uiso 1 1 calc R U . . .
C35 C 0.9268(4) 0.2022(2) 0.2236(3) 0.0661(11) Uani 1 1 d . U . . .
H35 H 0.966916 0.170877 0.189472 0.079 Uiso 1 1 calc R U . . .
C36 C 1.0018(4) 0.2035(2) 0.2822(3) 0.0714(12) Uani 1 1 d . U . . .
H36 H 1.094900 0.174764 0.288141 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9439(4) 0.2459(2) 0.3328(2) 0.0660(11) Uani 1 1 d . U . . .
H37 H 0.995755 0.245483 0.373811 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8089(3) 0.2897(2) 0.3239(2) 0.0497(9) Uani 1 1 d . U . . .
H38 H 0.768331 0.318763 0.358948 0.060 Uiso 1 1 calc R U . . .
B1 B 0.8502(4) 0.2455(2) 0.50831(18) 0.0354(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C9 1.962(2) . ?
P1 C22 1.773(3) . ?
P1 C27 1.787(3) . ?
P1 C33 1.781(3) . ?
F1 B1 1.482(5) . ?
F2 B1 1.348(5) . ?
F3 B1 1.319(5) . ?
F4 B1 1.398(5) . ?
F5 B1 1.459(5) . ?
F6 B1 1.265(5) . ?
F7 B1 1.379(4) . ?
N1 C11 1.412(3) . ?
N1 C13 1.405(4) . ?
N1 C14 1.470(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C1 C10 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C11 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C5 C13 1.403(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C12 1.382(4) . ?
C9 C10 1.512(4) . ?
C9 C12 1.522(4) . ?
C9 C15 1.525(4) . ?
C10 C11 1.408(4) . ?
C12 C13 1.398(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(4) . ?
C15 C23 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 C24 1.405(4) . ?
C18 C25 1.511(4) . ?
C19 C20 1.384(4) . ?
C19 C24 1.397(4) . ?
C19 C26 1.516(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.411(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.410(3) . ?
C23 C24 1.386(4) . ?
C25 H25A 0.94(3) . ?
C25 H25B 1.03(3) . ?
C25 C26 1.569(4) . ?
C26 H26A 1.01(3) . ?
C26 H26B 0.97(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 C38 1.397(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C38 H38 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
C22 P1 C9 95.63(12) . . ?
C22 P1 C27 110.51(13) . . ?
C22 P1 C33 110.62(14) . . ?
C27 P1 C9 111.68(12) . . ?
C33 P1 C9 112.88(13) . . ?
C33 P1 C27 114.06(15) . . ?
C11 N1 C14 118.3(3) . . ?
C13 N1 C11 118.4(2) . . ?
C13 N1 C14 119.1(2) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C10 121.1(3) . . ?
C10 C1 H1 119.5 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C11 120.6(3) . . ?
C11 C4 H4 119.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C13 119.9(3) . . ?
C13 C5 H5 120.0 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.6 . . ?
C12 C8 C7 120.8(3) . . ?
C12 C8 H8 119.6 . . ?
C10 C9 P1 108.39(18) . . ?
C10 C9 C12 110.0(2) . . ?
C10 C9 C15 115.6(2) . . ?
C12 C9 P1 106.98(16) . . ?
C12 C9 C15 113.6(2) . . ?
C15 C9 P1 101.45(16) . . ?
C1 C10 C9 122.7(2) . . ?
C1 C10 C11 119.4(3) . . ?
C11 C10 C9 117.5(2) . . ?
C4 C11 N1 122.2(3) . . ?
C4 C11 C10 118.9(3) . . ?
C10 C11 N1 118.8(3) . . ?
C8 C12 C9 122.3(3) . . ?
C8 C12 C13 119.9(3) . . ?
C13 C12 C9 117.5(3) . . ?
C5 C13 N1 122.1(3) . . ?
C12 C13 N1 119.0(2) . . ?
C12 C13 C5 118.9(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 128.5(2) . . ?
C16 C15 C23 117.3(3) . . ?
C23 C15 C9 114.2(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.3(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C24 117.7(3) . . ?
C17 C18 C25 134.6(3) . . ?
C24 C18 C25 107.6(2) . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 C26 134.2(2) . . ?
C24 C19 C26 107.6(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 P1 133.4(2) . . ?
C21 C22 C23 119.3(2) . . ?
C23 C22 P1 107.34(18) . . ?
C15 C23 C22 121.2(3) . . ?
C24 C23 C15 120.3(2) . . ?
C24 C23 C22 118.5(2) . . ?
C19 C24 C18 114.5(3) . . ?
C23 C24 C18 122.5(2) . . ?
C23 C24 C19 123.0(2) . . ?
C18 C25 H25A 109.4(17) . . ?
C18 C25 H25B 112.1(17) . . ?
C18 C25 C26 105.1(2) . . ?
H25A C25 H25B 107(2) . . ?
C26 C25 H25A 112.9(17) . . ?
C26 C25 H25B 110.5(16) . . ?
C19 C26 C25 105.1(2) . . ?
C19 C26 H26A 112.9(18) . . ?
C19 C26 H26B 111(2) . . ?
C25 C26 H26A 107.5(18) . . ?
C25 C26 H26B 112(2) . . ?
H26A C26 H26B 108(3) . . ?
C28 C27 P1 121.3(2) . . ?
C28 C27 C32 119.5(3) . . ?
C32 C27 P1 119.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P1 123.8(3) . . ?
C38 C33 P1 116.7(3) . . ?
C38 C33 C34 119.5(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
F2 B1 F4 108.7(5) . . ?
F2 B1 F7 110.9(3) . . ?
F3 B1 F1 107.7(4) . . ?
F3 B1 F5 108.0(4) . . ?
F3 B1 F7 106.3(4) . . ?
F5 B1 F1 101.3(4) . . ?
F6 B1 F2 117.3(5) . . ?
F6 B1 F4 115.2(6) . . ?
F6 B1 F7 96.5(3) . . ?
F7 B1 F1 114.1(3) . . ?
F7 B1 F4 107.3(3) . . ?
F7 B1 F5 118.9(3) . . ?

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
P1 C9 C10 C1 92.8(3) . . . . ?
P1 C9 C10 C11 -80.1(2) . . . . ?
P1 C9 C12 C8 -95.1(3) . . . . ?
P1 C9 C12 C13 78.2(3) . . . . ?
P1 C9 C15 C16 -177.3(2) . . . . ?
P1 C9 C15 C23 4.3(3) . . . . ?
P1 C22 C23 C15 -0.8(3) . . . . ?
P1 C22 C23 C24 178.4(2) . . . . ?
P1 C27 C28 C29 -177.3(2) . . . . ?
P1 C27 C32 C31 176.4(2) . . . . ?
P1 C33 C34 C35 176.8(2) . . . . ?
P1 C33 C38 C37 -176.2(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C10 C11 N1 -176.9(2) . . . . ?
C1 C10 C11 C4 -0.3(4) . . . . ?
C2 C1 C10 C9 -171.4(2) . . . . ?
C2 C1 C10 C11 1.5(4) . . . . ?
C2 C3 C4 C11 1.9(4) . . . . ?
C3 C4 C11 N1 175.1(2) . . . . ?
C3 C4 C11 C10 -1.4(4) . . . . ?
C5 C6 C7 C8 2.5(5) . . . . ?
C6 C5 C13 N1 179.9(2) . . . . ?
C6 C5 C13 C12 -1.3(4) . . . . ?
C6 C7 C8 C12 -0.2(4) . . . . ?
C7 C8 C12 C9 170.3(3) . . . . ?
C7 C8 C12 C13 -2.8(4) . . . . ?
C8 C12 C13 N1 -177.7(2) . . . . ?
C8 C12 C13 C5 3.5(4) . . . . ?
C9 P1 C22 C21 -178.7(3) . . . . ?
C9 P1 C22 C23 2.97(19) . . . . ?
C9 P1 C27 C28 75.3(2) . . . . ?
C9 P1 C27 C32 -100.5(2) . . . . ?
C9 P1 C33 C34 -109.5(3) . . . . ?
C9 P1 C33 C38 67.9(3) . . . . ?
C9 C10 C11 N1 -3.7(4) . . . . ?
C9 C10 C11 C4 173.0(2) . . . . ?
C9 C12 C13 N1 8.9(3) . . . . ?
C9 C12 C13 C5 -170.0(2) . . . . ?
C9 C15 C16 C17 -178.6(3) . . . . ?
C9 C15 C23 C22 -2.7(4) . . . . ?
C9 C15 C23 C24 178.1(2) . . . . ?
C10 C1 C2 C3 -1.0(4) . . . . ?
C10 C9 C12 C8 147.4(2) . . . . ?
C10 C9 C12 C13 -39.3(3) . . . . ?
C10 C9 C15 C16 -60.3(4) . . . . ?
C10 C9 C15 C23 121.3(2) . . . . ?
C11 N1 C13 C5 -153.6(2) . . . . ?
C11 N1 C13 C12 27.6(3) . . . . ?
C12 C9 C10 C1 -150.5(2) . . . . ?
C12 C9 C10 C11 36.5(3) . . . . ?
C12 C9 C15 C16 68.3(3) . . . . ?
C12 C9 C15 C23 -110.2(3) . . . . ?
C13 N1 C11 C4 153.1(3) . . . . ?
C13 N1 C11 C10 -30.4(3) . . . . ?
C13 C5 C6 C7 -1.7(4) . . . . ?
C14 N1 C11 C4 -3.8(4) . . . . ?
C14 N1 C11 C10 172.7(2) . . . . ?
C14 N1 C13 C5 3.1(4) . . . . ?
C14 N1 C13 C12 -175.7(2) . . . . ?
C15 C9 C10 C1 -20.2(3) . . . . ?
C15 C9 C10 C11 166.8(2) . . . . ?
C15 C9 C12 C8 16.0(3) . . . . ?
C15 C9 C12 C13 -170.7(2) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C15 C23 C24 C18 0.6(4) . . . . ?
C15 C23 C24 C19 179.2(2) . . . . ?
C16 C15 C23 C22 178.7(2) . . . . ?
C16 C15 C23 C24 -0.5(4) . . . . ?
C16 C17 C18 C24 -0.8(4) . . . . ?
C16 C17 C18 C25 179.0(3) . . . . ?
C17 C18 C24 C19 -178.7(2) . . . . ?
C17 C18 C24 C23 0.0(4) . . . . ?
C17 C18 C25 C26 177.9(3) . . . . ?
C18 C25 C26 C19 2.4(3) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C19 C24 C18 178.6(2) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C20 C19 C26 C25 -179.6(3) . . . . ?
C20 C21 C22 P1 -177.5(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C15 -179.4(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 P1 C27 C28 -179.5(2) . . . . ?
C22 P1 C27 C32 4.6(2) . . . . ?
C22 P1 C33 C34 144.7(2) . . . . ?
C22 P1 C33 C38 -37.9(3) . . . . ?
C22 C23 C24 C18 -178.6(2) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C23 C15 C16 C17 -0.2(4) . . . . ?
C24 C18 C25 C26 -2.3(3) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
C24 C19 C26 C25 -1.6(3) . . . . ?
C25 C18 C24 C19 1.4(3) . . . . ?
C25 C18 C24 C23 -179.8(3) . . . . ?
C26 C19 C20 C21 178.4(3) . . . . ?
C26 C19 C24 C18 0.1(3) . . . . ?
C26 C19 C24 C23 -178.6(3) . . . . ?
C27 P1 C22 C21 65.6(3) . . . . ?
C27 P1 C22 C23 -112.70(19) . . . . ?
C27 P1 C33 C34 19.4(3) . . . . ?
C27 P1 C33 C38 -163.2(2) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C32 C27 C28 C29 -1.5(4) . . . . ?
C33 P1 C22 C21 -61.7(3) . . . . ?
C33 P1 C22 C23 120.0(2) . . . . ?
C33 P1 C27 C28 -54.2(3) . . . . ?
C33 P1 C27 C32 130.0(2) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C33 C38 C37 1.3(4) . . . . ?
C34 C35 C36 C37 2.1(5) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C38 C33 C34 C35 -0.6(4) . . . . ?

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

data_wcl_3abf4_20211214_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2191155'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Au Cl N P, C H2 Cl2, B F4'
_chemical_formula_sum            'C39 H31 Au B Cl3 F4 N P'
_chemical_formula_weight         934.74
_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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 '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'

_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                   10.796(2)
_cell_length_b                   12.644(3)
_cell_length_c                   12.984(3)
_cell_angle_alpha                86.86(3)
_cell_angle_beta                 86.71(3)
_cell_angle_gamma                79.67(3)
_cell_volume                     1739.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    4.559
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 57616 reflections, Rint = 0.0673
 (31718 with I > 3sig(I), Rint = 0.0547)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0824
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                7924
_reflns_number_total             9744
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.169
_refine_diff_density_min         -2.238
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.021
_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)+(0.0214P)²+5.4042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.022) H2(0.023) H3(0.026) H4(0.023) H5(0.027) H6(0.032)
 H7(0.03) H8(0.024) H14A(0.032) H14B(0.032) H14C(0.032) H16(0.023) H17(0.025)
 H20(0.025) H21(0.022) H28(0.024) H29(0.029) H30(0.03) H31(0.029) H32(0.025)
 H34(0.024) H35(0.029) H36(0.028) H37(0.025) H38(0.021) H39A(0.053) H39B(0.053)
 Fixed X: H1(0.609472) H2(0.602483) H3(0.433336) H4(0.281821) H5(0.136613)
 H6(0.169141) H7(0.33948) H8(0.466733) H14A(0.15059) H14B(0.089617)
 H14C(0.185889) H16(0.669281) H17(0.864294) H20(0.643768) H21(0.439592)
 H28(0.111564) H29(0.057577) H30(0.182719) H31(0.359889) H32(0.416582)
 H34(0.189827) H35(0.087979) H36(0.063859) H37(0.145655) H38(0.24606)
 H39A(0.22261) H39B(0.295202)
 Fixed Y: H1(-0.033028) H2(-0.211451) H3(-0.257162) H4(-0.128097) H5(0.245924)
 H6(0.421716) H7(0.471318) H8(0.349443) H14A(-0.018052) H14B(0.106814)
 H14C(0.052487) H16(0.181225) H17(0.190827) H20(0.166958) H21(0.164336)
 H28(0.305402) H29(0.481366) H30(0.607669) H31(0.56052) H32(0.384489)
 H34(0.369447) H35(0.378272) H36(0.221304) H37(0.053161) H38(0.045072)
 H39A(0.504921) H39B(0.60418)
 Fixed Z: H1(0.247967) H2(0.287363) H3(0.392899) H4(0.465717) H5(0.549148)
 H6(0.538608) H7(0.437183) H8(0.335568) H14A(0.508336) H14B(0.512374)
 H14C(0.597321) H16(0.374567) H17(0.287808) H20(-0.152521) H21(-0.080777)
 H28(0.242712) H29(0.296856) H30(0.243375) H31(0.132886) H32(0.077847) H34(-
 0.033553) H35(-0.188417) H36(-0.265231) H37(-0.187957) H38(-0.031662)
 H39A(0.732848) H39B(0.709589)
;
_atom_sites_solution_hydrogens   mixed
_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
Au1 Au 0.20929(2) 0.07566(2) 0.20053(2) 0.01605(5) Uani 1 1 d . . . . .
Cl1 Cl 0.08950(11) -0.03524(10) 0.28689(9) 0.0239(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43159(18) 0.44464(13) 0.69329(15) 0.0555(4) Uani 1 1 d . . . . .
Cl3 Cl 0.31095(18) 0.54473(13) 0.87901(13) 0.0505(4) Uani 1 1 d . . . . .
P1 P 0.30367(10) 0.19357(9) 0.10571(8) 0.0136(2) Uani 1 1 d . . . . .
F1 F 0.0930(3) 0.6232(3) 0.5935(3) 0.0386(8) Uani 1 1 d . . . . .
F2 F 0.1001(3) 0.7911(2) 0.5288(2) 0.0259(6) Uani 1 1 d . . . . .
F3 F 0.2668(3) 0.6586(3) 0.5013(3) 0.0367(8) Uani 1 1 d . . . . .
F4 F 0.0845(3) 0.6597(3) 0.4204(2) 0.0390(8) Uani 1 1 d . . . . .
N1 N 0.2722(3) 0.0811(3) 0.4581(2) 0.0141(7) Uani 1 1 d . . . . .
C1 C 0.5447(4) -0.0517(4) 0.2944(3) 0.0181(9) Uani 1 1 d . . . . .
H1 H 0.609472 -0.033028 0.247967 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5396(4) -0.1567(4) 0.3154(3) 0.0193(9) Uani 1 1 d . . . . .
H2 H 0.602483 -0.211451 0.287363 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4389(4) -0.1835(4) 0.3799(3) 0.0218(9) Uani 1 1 d . . . . .
H3 H 0.433336 -0.257162 0.392899 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3494(4) -0.1069(4) 0.4242(3) 0.0191(9) Uani 1 1 d . . . . .
H4 H 0.281821 -0.128097 0.465717 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2045(4) 0.2654(4) 0.5068(3) 0.0223(10) Uani 1 1 d . . . . .
H5 H 0.136613 0.245924 0.549148 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2240(5) 0.3689(4) 0.5005(4) 0.0266(11) Uani 1 1 d . . . . .
H6 H 0.169141 0.421716 0.538608 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3253(5) 0.3993(4) 0.4378(4) 0.0253(10) Uani 1 1 d . . . . .
H7 H 0.339480 0.471318 0.437183 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4016(4) 0.3272(4) 0.3792(3) 0.0197(9) Uani 1 1 d . . . . .
H8 H 0.466733 0.349443 0.335568 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4639(4) 0.1410(3) 0.3228(3) 0.0133(8) Uani 1 1 d . . . . .
C10 C 0.4548(4) 0.0324(3) 0.3404(3) 0.0128(8) Uani 1 1 d . . . . .
C11 C 0.3562(4) 0.0029(4) 0.4090(3) 0.0154(8) Uani 1 1 d . . . . .
C12 C 0.3845(4) 0.2175(4) 0.3825(3) 0.0157(8) Uani 1 1 d . . . . .
C13 C 0.2862(4) 0.1869(4) 0.4498(3) 0.0166(8) Uani 1 1 d . . . . .
C14 C 0.1655(4) 0.0532(4) 0.5247(3) 0.0212(9) Uani 1 1 d . . . . .
H14A H 0.150590 -0.018052 0.508336 0.032 Uiso 1 1 calc R U . . .
H14B H 0.089617 0.106814 0.512374 0.032 Uiso 1 1 calc R U . . .
H14C H 0.185889 0.052487 0.597321 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5683(4) 0.1691(4) 0.2513(3) 0.0152(8) Uani 1 1 d . . . . .
C16 C 0.6753(4) 0.1788(4) 0.3014(3) 0.0188(9) Uani 1 1 d . . . . .
H16 H 0.669281 0.181225 0.374567 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7929(4) 0.1852(4) 0.2503(3) 0.0206(9) Uani 1 1 d . . . . .
H17 H 0.864294 0.190827 0.287808 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8006(4) 0.1830(4) 0.1457(4) 0.0197(9) Uani 1 1 d . . . . .
C19 C 0.7197(4) 0.1768(4) -0.0160(3) 0.0175(9) Uani 1 1 d . . . . .
C20 C 0.6271(4) 0.1701(4) -0.0800(3) 0.0206(9) Uani 1 1 d . . . . .
H20 H 0.643768 0.166958 -0.152521 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5047(4) 0.1680(4) -0.0356(3) 0.0185(9) Uani 1 1 d . . . . .
H21 H 0.439592 0.164336 -0.080777 0.022 Uiso 1 1 calc R U . . .
C22 C 0.4730(4) 0.1710(4) 0.0701(3) 0.0153(8) Uani 1 1 d . . . . .
C23 C 0.5714(4) 0.1710(3) 0.1405(3) 0.0128(8) Uani 1 1 d . . . . .
C24 C 0.6913(4) 0.1770(3) 0.0925(3) 0.0147(8) Uani 1 1 d . . . . .
C25 C 0.9103(4) 0.1862(5) 0.0687(4) 0.0257(11) Uani 1 1 d . . . . .
H25A H 0.975(6) 0.129(5) 0.091(5) 0.042(18) Uiso 1 1 d . . . . .
H25B H 0.942(6) 0.246(5) 0.077(5) 0.038(17) Uiso 1 1 d . . . . .
C26 C 0.8561(4) 0.1856(4) -0.0383(4) 0.0227(10) Uani 1 1 d . . . . .
H26A H 0.859(4) 0.251(4) -0.075(3) 0.005(10) Uiso 1 1 d . . . . .
H26B H 0.893(5) 0.137(4) -0.084(4) 0.026(14) Uiso 1 1 d . . . . .
C27 C 0.2694(4) 0.3280(4) 0.1542(3) 0.0169(8) Uani 1 1 d . . . . .
C28 C 0.1621(4) 0.3573(4) 0.2203(3) 0.0200(9) Uani 1 1 d . . . . .
H28 H 0.111564 0.305402 0.242712 0.024 Uiso 1 1 calc R U . . .
C29 C 0.1303(4) 0.4615(4) 0.2526(4) 0.0243(10) Uani 1 1 d . . . . .
H29 H 0.057577 0.481366 0.296856 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2042(5) 0.5363(4) 0.2206(4) 0.0248(10) Uani 1 1 d . . . . .
H30 H 0.182719 0.607669 0.243375 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3101(5) 0.5080(4) 0.1551(4) 0.0241(10) Uani 1 1 d . . . . .
H31 H 0.359889 0.560520 0.132886 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3437(4) 0.4038(4) 0.1220(3) 0.0207(9) Uani 1 1 d . . . . .
H32 H 0.416582 0.384489 0.077847 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2272(4) 0.2064(4) -0.0173(3) 0.0154(8) Uani 1 1 d . . . . .
C34 C 0.1806(4) 0.3050(4) -0.0643(3) 0.0200(9) Uani 1 1 d . . . . .
H34 H 0.189827 0.369447 -0.033553 0.024 Uiso 1 1 calc R U . . .
C35 C 0.1200(4) 0.3102(4) -0.1566(4) 0.0242(10) Uani 1 1 d . . . . .
H35 H 0.087979 0.378272 -0.188417 0.029 Uiso 1 1 calc R U . . .
C36 C 0.1060(4) 0.2171(4) -0.2025(3) 0.0237(10) Uani 1 1 d . . . . .
H36 H 0.063859 0.221304 -0.265231 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1538(4) 0.1175(4) -0.1565(3) 0.0211(9) Uani 1 1 d . . . . .
H37 H 0.145655 0.053161 -0.187957 0.025 Uiso 1 1 calc R U . . .
C38 C 0.2138(4) 0.1131(4) -0.0636(3) 0.0173(8) Uani 1 1 d . . . . .
H38 H 0.246060 0.045072 -0.031662 0.021 Uiso 1 1 calc R U . . .
C39 C 0.3005(6) 0.5324(5) 0.7452(5) 0.0438(15) Uani 1 1 d . . . . .
H39A H 0.222610 0.504921 0.732848 0.053 Uiso 1 1 calc R U . . .
H39B H 0.295202 0.604180 0.709589 0.053 Uiso 1 1 calc R U . . .
B1 B 0.1360(5) 0.6822(4) 0.5107(4) 0.0228(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2821(13) . ?
Au1 P1 2.2308(13) . ?
Cl2 C39 1.760(7) . ?
Cl3 C39 1.765(7) . ?
P1 C22 1.835(4) . ?
P1 C27 1.814(5) . ?
P1 C33 1.825(4) . ?
F1 B1 1.381(6) . ?
F2 B1 1.391(6) . ?
F3 B1 1.390(6) . ?
F4 B1 1.390(6) . ?
N1 C11 1.373(5) . ?
N1 C13 1.370(6) . ?
N1 C14 1.482(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.351(6) . ?
C1 C10 1.436(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(6) . ?
C4 H4 0.9500 . ?
C4 C11 1.406(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(7) . ?
C5 C13 1.415(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.351(6) . ?
C8 H8 0.9500 . ?
C8 C12 1.429(6) . ?
C9 C10 1.399(6) . ?
C9 C12 1.407(6) . ?
C9 C15 1.498(5) . ?
C10 C11 1.437(6) . ?
C12 C13 1.430(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.386(6) . ?
C15 C23 1.437(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.412(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(6) . ?
C18 C24 1.417(6) . ?
C18 C25 1.510(6) . ?
C19 C20 1.352(6) . ?
C19 C24 1.425(6) . ?
C19 C26 1.507(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.416(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(6) . ?
C22 C23 1.441(6) . ?
C23 C24 1.416(5) . ?
C25 H25A 0.95(6) . ?
C25 H25B 0.89(6) . ?
C25 C26 1.538(7) . ?
C26 H26A 0.94(5) . ?
C26 H26B 0.90(5) . ?
C27 C28 1.407(6) . ?
C27 C32 1.389(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 C38 1.388(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 172.54(4) . . ?
C22 P1 Au1 123.63(15) . . ?
C27 P1 Au1 113.19(15) . . ?
C27 P1 C22 104.9(2) . . ?
C27 P1 C33 104.4(2) . . ?
C33 P1 Au1 104.22(14) . . ?
C33 P1 C22 104.62(19) . . ?
C11 N1 C14 120.9(4) . . ?
C13 N1 C11 121.4(3) . . ?
C13 N1 C14 117.7(3) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C10 121.7(4) . . ?
C10 C1 H1 119.2 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C11 120.6(4) . . ?
C11 C4 H4 119.7 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C13 119.4(4) . . ?
C13 C5 H5 120.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C12 120.2(4) . . ?
C12 C8 H8 119.9 . . ?
C10 C9 C12 118.4(4) . . ?
C10 C9 C15 118.5(4) . . ?
C12 C9 C15 122.7(4) . . ?
C1 C10 C11 118.5(4) . . ?
C9 C10 C1 121.7(4) . . ?
C9 C10 C11 119.7(4) . . ?
N1 C11 C4 121.9(4) . . ?
N1 C11 C10 119.9(4) . . ?
C4 C11 C10 118.2(4) . . ?
C8 C12 C13 118.3(4) . . ?
C9 C12 C8 121.0(4) . . ?
C9 C12 C13 120.7(4) . . ?
N1 C13 C5 120.7(4) . . ?
N1 C13 C12 119.2(4) . . ?
C5 C13 C12 120.1(4) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 113.5(4) . . ?
C16 C15 C23 119.9(4) . . ?
C23 C15 C9 126.0(4) . . ?
C15 C16 H16 118.0 . . ?
C15 C16 C17 123.9(4) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 C24 119.4(4) . . ?
C17 C18 C25 131.2(4) . . ?
C24 C18 C25 109.4(4) . . ?
C20 C19 C24 119.0(4) . . ?
C20 C19 C26 131.1(4) . . ?
C24 C19 C26 109.9(4) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 117.9(4) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 117.7 . . ?
C22 C21 C20 124.5(4) . . ?
C22 C21 H21 117.7 . . ?
C21 C22 P1 115.7(3) . . ?
C21 C22 C23 118.7(4) . . ?
C23 C22 P1 125.1(3) . . ?
C15 C23 C22 131.1(4) . . ?
C24 C23 C15 114.2(4) . . ?
C24 C23 C22 114.8(4) . . ?
C18 C24 C19 110.2(4) . . ?
C23 C24 C18 124.8(4) . . ?
C23 C24 C19 125.0(4) . . ?
C18 C25 H25A 105(4) . . ?
C18 C25 H25B 109(4) . . ?
C18 C25 C26 105.6(4) . . ?
H25A C25 H25B 104(5) . . ?
C26 C25 H25A 120(4) . . ?
C26 C25 H25B 112(4) . . ?
C19 C26 C25 104.8(4) . . ?
C19 C26 H26A 108(3) . . ?
C19 C26 H26B 111(3) . . ?
C25 C26 H26A 110(3) . . ?
C25 C26 H26B 120(3) . . ?
H26A C26 H26B 102(4) . . ?
C28 C27 P1 119.4(3) . . ?
C32 C27 P1 120.6(3) . . ?
C32 C27 C28 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P1 122.5(3) . . ?
C34 C33 C38 119.2(4) . . ?
C38 C33 P1 118.3(3) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.2(4) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C37 121.0(4) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
Cl2 C39 Cl3 111.6(3) . . ?
Cl2 C39 H39A 109.3 . . ?
Cl2 C39 H39B 109.3 . . ?
Cl3 C39 H39A 109.3 . . ?
Cl3 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
F1 B1 F2 108.7(4) . . ?
F1 B1 F3 109.8(4) . . ?
F1 B1 F4 110.2(4) . . ?
F3 B1 F2 108.4(4) . . ?
F3 B1 F4 110.3(4) . . ?
F4 B1 F2 109.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C22 C21 118.2(3) . . . . ?
Au1 P1 C22 C23 -70.6(4) . . . . ?
Au1 P1 C27 C28 -20.4(4) . . . . ?
Au1 P1 C27 C32 163.4(3) . . . . ?
Au1 P1 C33 C34 130.9(3) . . . . ?
Au1 P1 C33 C38 -47.8(3) . . . . ?
P1 C22 C23 C15 12.0(7) . . . . ?
P1 C22 C23 C24 -165.9(3) . . . . ?
P1 C27 C28 C29 -175.9(3) . . . . ?
P1 C27 C32 C31 175.7(3) . . . . ?
P1 C33 C34 C35 -178.2(3) . . . . ?
P1 C33 C38 C37 178.6(3) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C1 C10 C11 N1 176.9(4) . . . . ?
C1 C10 C11 C4 -2.7(6) . . . . ?
C2 C1 C10 C9 176.6(4) . . . . ?
C2 C1 C10 C11 -1.1(6) . . . . ?
C2 C3 C4 C11 -1.6(7) . . . . ?
C3 C4 C11 N1 -175.6(4) . . . . ?
C3 C4 C11 C10 4.0(6) . . . . ?
C5 C6 C7 C8 3.0(7) . . . . ?
C6 C5 C13 N1 177.1(4) . . . . ?
C6 C5 C13 C12 -3.0(7) . . . . ?
C6 C7 C8 C12 -2.5(7) . . . . ?
C7 C8 C12 C9 -179.3(4) . . . . ?
C7 C8 C12 C13 -0.6(6) . . . . ?
C8 C12 C13 N1 -176.7(4) . . . . ?
C8 C12 C13 C5 3.4(6) . . . . ?
C9 C10 C11 N1 -0.8(6) . . . . ?
C9 C10 C11 C4 179.5(4) . . . . ?
C9 C12 C13 N1 1.9(6) . . . . ?
C9 C12 C13 C5 -178.0(4) . . . . ?
C9 C15 C16 C17 168.0(4) . . . . ?
C9 C15 C23 C22 15.3(7) . . . . ?
C9 C15 C23 C24 -166.8(4) . . . . ?
C10 C1 C2 C3 3.5(7) . . . . ?
C10 C9 C12 C8 170.7(4) . . . . ?
C10 C9 C12 C13 -7.9(6) . . . . ?
C10 C9 C15 C16 -93.2(5) . . . . ?
C10 C9 C15 C23 77.6(6) . . . . ?
C11 N1 C13 C5 -175.3(4) . . . . ?
C11 N1 C13 C12 4.8(6) . . . . ?
C12 C9 C10 C1 -170.4(4) . . . . ?
C12 C9 C10 C11 7.3(6) . . . . ?
C12 C9 C15 C16 78.9(5) . . . . ?
C12 C9 C15 C23 -110.4(5) . . . . ?
C13 N1 C11 C4 174.2(4) . . . . ?
C13 N1 C11 C10 -5.4(6) . . . . ?
C13 C5 C6 C7 -0.2(7) . . . . ?
C14 N1 C11 C4 -3.8(6) . . . . ?
C14 N1 C11 C10 176.6(4) . . . . ?
C14 N1 C13 C5 2.8(6) . . . . ?
C14 N1 C13 C12 -177.1(4) . . . . ?
C15 C9 C10 C1 2.0(6) . . . . ?
C15 C9 C10 C11 179.7(3) . . . . ?
C15 C9 C12 C8 -1.3(6) . . . . ?
C15 C9 C12 C13 -179.9(4) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C15 C23 C24 C18 -1.3(6) . . . . ?
C15 C23 C24 C19 178.1(4) . . . . ?
C16 C15 C23 C22 -174.5(5) . . . . ?
C16 C15 C23 C24 3.4(6) . . . . ?
C16 C17 C18 C24 1.4(7) . . . . ?
C16 C17 C18 C25 -178.8(5) . . . . ?
C17 C18 C24 C19 179.4(4) . . . . ?
C17 C18 C24 C23 -1.2(7) . . . . ?
C17 C18 C25 C26 -177.9(5) . . . . ?
C18 C25 C26 C19 -2.6(6) . . . . ?
C19 C20 C21 C22 -0.9(7) . . . . ?
C20 C19 C24 C18 179.2(4) . . . . ?
C20 C19 C24 C23 -0.3(7) . . . . ?
C20 C19 C26 C25 -178.1(5) . . . . ?
C20 C21 C22 P1 168.6(4) . . . . ?
C20 C21 C22 C23 -3.1(7) . . . . ?
C21 C22 C23 C15 -177.1(5) . . . . ?
C21 C22 C23 C24 5.0(6) . . . . ?
C22 P1 C27 C28 -157.9(3) . . . . ?
C22 P1 C27 C32 25.8(4) . . . . ?
C22 P1 C33 C34 -98.1(4) . . . . ?
C22 P1 C33 C38 83.2(4) . . . . ?
C22 C23 C24 C18 177.0(4) . . . . ?
C22 C23 C24 C19 -3.6(6) . . . . ?
C23 C15 C16 C17 -3.4(7) . . . . ?
C24 C18 C25 C26 2.0(6) . . . . ?
C24 C19 C20 C21 2.5(7) . . . . ?
C24 C19 C26 C25 2.4(6) . . . . ?
C25 C18 C24 C19 -0.5(6) . . . . ?
C25 C18 C24 C23 179.0(4) . . . . ?
C26 C19 C20 C21 -176.9(5) . . . . ?
C26 C19 C24 C18 -1.2(5) . . . . ?
C26 C19 C24 C23 179.3(4) . . . . ?
C27 P1 C22 C21 -110.0(4) . . . . ?
C27 P1 C22 C23 61.2(4) . . . . ?
C27 P1 C33 C34 11.9(4) . . . . ?
C27 P1 C33 C38 -166.8(3) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C27 C32 C31 -0.5(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C31 C32 C27 0.7(7) . . . . ?
C32 C27 C28 C29 0.4(7) . . . . ?
C33 P1 C22 C21 -0.3(4) . . . . ?
C33 P1 C22 C23 170.8(4) . . . . ?
C33 P1 C27 C28 92.3(4) . . . . ?
C33 P1 C27 C32 -83.9(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C33 C38 C37 -0.2(6) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C36 C37 C38 C33 -0.5(6) . . . . ?
C38 C33 C34 C35 0.5(6) . . . . ?

_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_wcl_220706_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2191156'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5
(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         'C31 H22 Au Cl O P, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C34 H25 Au Cl F3 N O4 P S'
_chemical_formula_weight         863.99
_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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7300(5)
_cell_length_b                   13.2735(7)
_cell_length_c                   14.5419(8)
_cell_angle_alpha                80.962(2)
_cell_angle_beta                 75.2940(10)
_cell_angle_gamma                80.841(2)
_cell_volume                     1597.04(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    4.863
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.6710.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42041
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7867
_reflns_number_total             8221
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+1.6950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F3')=1-FVAR(1)
 Sof(F3)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Au1 Au 0.23122(2) 0.42508(2) 0.60508(2) 0.01524(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27101(6) 0.38830(4) 0.45238(3) 0.02463(10) Uani 1 1 d . . . . .
P1 P 0.17479(6) 0.45712(4) 0.75636(3) 0.01367(9) Uani 1 1 d . . . . .
O1 O 0.52493(17) 0.17032(11) 0.53406(10) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.6831(3) 0.32406(17) 0.66960(15) 0.0226(4) Uani 1 1 d . . . . .
H1 H 0.655218 0.354386 0.727540 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8269(3) 0.33565(19) 0.60707(17) 0.0276(5) Uani 1 1 d . . . . .
H2 H 0.898125 0.374693 0.621537 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8707(3) 0.29021(19) 0.52122(16) 0.0277(5) Uani 1 1 d . . . . .
H3 H 0.971972 0.298175 0.479086 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7695(3) 0.23470(18) 0.49753(15) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.799636 0.204234 0.439623 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2889(3) 0.09888(17) 0.55606(16) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.327006 0.074443 0.495319 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1418(3) 0.08166(19) 0.61201(18) 0.0311(5) Uani 1 1 d . . . . .
H6 H 0.076009 0.046104 0.588733 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0849(3) 0.11522(19) 0.70343(17) 0.0290(5) Uani 1 1 d . . . . .
H7 H -0.017201 0.100987 0.741059 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1758(3) 0.16804(17) 0.73807(15) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.137208 0.189804 0.799910 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4262(2) 0.24828(14) 0.70971(13) 0.0149(3) Uani 1 1 d . . . . .
C10 C 0.5749(2) 0.26661(15) 0.64809(14) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.6215(2) 0.22408(15) 0.56049(14) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.3286(2) 0.19061(15) 0.68151(14) 0.0168(4) Uani 1 1 d . . . . .
C13 C 0.3814(2) 0.15377(15) 0.59129(14) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.3829(2) 0.28042(15) 0.80794(13) 0.0152(3) Uani 1 1 d . . . . .
C15 C 0.4578(2) 0.21695(16) 0.87432(14) 0.0200(4) Uani 1 1 d . . . . .
H15 H 0.534699 0.160744 0.854118 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4211(3) 0.23521(16) 0.96926(14) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.470786 0.190614 1.014021 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3123(2) 0.31829(16) 0.99879(14) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.285762 0.330327 1.063996 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2420(2) 0.38391(15) 0.93293(14) 0.0170(4) Uani 1 1 d . . . . .
H18 H 0.170696 0.442440 0.953183 0.020 Uiso 1 1 calc R U . . .
C19 C 0.2736(2) 0.36589(14) 0.83705(13) 0.0144(3) Uani 1 1 d . . . . .
C20 C -0.0375(2) 0.45880(15) 0.80890(13) 0.0153(4) Uani 1 1 d . . . . .
C21 C -0.1380(2) 0.53279(16) 0.76521(15) 0.0198(4) Uani 1 1 d . . . . .
H21 H -0.093987 0.578381 0.711187 0.024 Uiso 1 1 calc R U . . .
C22 C -0.3022(2) 0.53978(17) 0.80062(15) 0.0219(4) Uani 1 1 d . . . . .
H22 H -0.370383 0.590485 0.771103 0.026 Uiso 1 1 calc R U . . .
C23 C -0.3670(2) 0.47289(18) 0.87900(15) 0.0226(4) Uani 1 1 d . . . . .
H23 H -0.479225 0.478708 0.903974 0.027 Uiso 1 1 calc R U . . .
C24 C -0.2681(3) 0.39764(18) 0.92087(15) 0.0233(4) Uani 1 1 d . . . . .
H24 H -0.313001 0.350902 0.973649 0.028 Uiso 1 1 calc R U . . .
C25 C -0.1032(2) 0.39002(16) 0.88609(15) 0.0198(4) Uani 1 1 d . . . . .
H25 H -0.035694 0.338114 0.914897 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2190(2) 0.58239(15) 0.76982(14) 0.0157(4) Uani 1 1 d . . . . .
C27 C 0.3451(2) 0.62460(16) 0.70387(15) 0.0194(4) Uani 1 1 d . . . . .
H27 H 0.405110 0.588599 0.652109 0.023 Uiso 1 1 calc R U . . .
C28 C 0.3832(3) 0.71959(17) 0.71383(16) 0.0239(4) Uani 1 1 d . . . . .
H28 H 0.469808 0.748099 0.669040 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2957(3) 0.77258(17) 0.78856(17) 0.0249(4) Uani 1 1 d . . . . .
H29 H 0.322345 0.837274 0.795259 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1688(3) 0.73129(17) 0.85383(16) 0.0241(4) Uani 1 1 d . . . . .
H30 H 0.108551 0.767999 0.905047 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1294(2) 0.63649(16) 0.84472(15) 0.0201(4) Uani 1 1 d . . . . .
H31 H 0.041954 0.608669 0.889263 0.024 Uiso 1 1 calc R U . . .
S1 S 0.63898(6) -0.03663(4) 0.73739(4) 0.02083(10) Uani 1 1 d . . . . .
F1 F 0.8946(3) -0.1358(2) 0.7822(2) 0.0881(8) Uani 1 1 d . . . . .
F2 F 0.9037(2) -0.11993(17) 0.63453(17) 0.0688(6) Uani 1 1 d . . . . .
O2 O 0.5604(2) -0.04433(18) 0.66438(13) 0.0439(5) Uani 1 1 d . . . . .
O3 O 0.7117(2) 0.05457(14) 0.72810(18) 0.0520(6) Uani 1 1 d . . . . .
O4 O 0.5491(2) -0.06655(18) 0.83258(13) 0.0443(5) Uani 1 1 d . . . . .
C32 C 0.8070(3) -0.13565(19) 0.7206(2) 0.0385(6) Uani 1 1 d . . . . .
F3 F 0.764(3) -0.2282(11) 0.7483(18) 0.058(4) Uani 0.48(8) 1 d . . P A 1
F3' F 0.764(2) -0.2238(15) 0.707(5) 0.081(8) Uani 0.52(8) 1 d . . P A 2
N1 N -0.0851(3) 0.13769(19) 0.94807(18) 0.0462(6) Uani 1 1 d . . . . .
C33 C -0.1627(3) 0.0713(2) 0.96714(19) 0.0354(6) Uani 1 1 d . . . . .
C34 C -0.2566(3) -0.0116(2) 0.9914(2) 0.0411(6) Uani 1 1 d . . . . .
H34A H -0.305644 -0.015157 0.938603 0.062 Uiso 1 1 calc R U . . .
H34B H -0.340341 -0.000448 1.049466 0.062 Uiso 1 1 calc R U . . .
H34C H -0.188482 -0.076213 1.002909 0.062 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
Au1 Cl1 2.2771(5) . ?
Au1 P1 2.2226(5) . ?
P1 C19 1.823(2) . ?
P1 C20 1.8145(19) . ?
P1 C26 1.816(2) . ?
O1 C11 1.345(2) . ?
O1 C13 1.346(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(3) . ?
C1 C10 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(3) . ?
C4 H4 0.9500 . ?
C4 C11 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(3) . ?
C5 C13 1.401(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.428(3) . ?
C9 C10 1.410(3) . ?
C9 C12 1.402(3) . ?
C9 C14 1.494(3) . ?
C10 C11 1.413(3) . ?
C12 C13 1.413(3) . ?
C14 C15 1.400(3) . ?
C14 C19 1.406(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(3) . ?
C20 C21 1.397(3) . ?
C20 C25 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 C31 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
S1 O2 1.4265(19) . ?
S1 O3 1.4272(19) . ?
S1 O4 1.4370(18) . ?
S1 C32 1.801(3) . ?
F1 C32 1.317(4) . ?
F2 C32 1.327(4) . ?
C32 F3 1.314(16) . ?
C32 F3' 1.340(11) . ?
N1 C33 1.154(4) . ?
C33 C34 1.423(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
P1 Au1 Cl1 175.784(19) . . ?
C19 P1 Au1 116.22(6) . . ?
C20 P1 Au1 110.38(6) . . ?
C20 P1 C19 105.71(9) . . ?
C20 P1 C26 104.67(9) . . ?
C26 P1 Au1 113.70(6) . . ?
C26 P1 C19 105.23(9) . . ?
C11 O1 C13 120.86(16) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C10 120.1(2) . . ?
C10 C1 H1 119.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C11 118.4(2) . . ?
C11 C4 H4 120.8 . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C13 117.7(2) . . ?
C13 C5 H5 121.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C12 120.14(19) . . ?
C12 C8 H8 119.9 . . ?
C10 C9 C14 119.65(17) . . ?
C12 C9 C10 119.24(17) . . ?
C12 C9 C14 120.77(17) . . ?
C9 C10 C1 123.86(18) . . ?
C9 C10 C11 118.47(18) . . ?
C11 C10 C1 117.66(18) . . ?
O1 C11 C4 116.60(18) . . ?
O1 C11 C10 121.35(18) . . ?
C4 C11 C10 122.05(19) . . ?
C9 C12 C8 123.82(18) . . ?
C9 C12 C13 118.81(18) . . ?
C13 C12 C8 117.36(18) . . ?
O1 C13 C5 116.27(18) . . ?
O1 C13 C12 121.21(18) . . ?
C5 C13 C12 122.52(19) . . ?
C15 C14 C9 115.12(17) . . ?
C15 C14 C19 119.61(17) . . ?
C19 C14 C9 125.26(17) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.73(18) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.02(19) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.73(18) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.49(18) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 P1 123.73(14) . . ?
C18 C19 P1 117.91(14) . . ?
C18 C19 C14 118.34(18) . . ?
C21 C20 P1 116.09(15) . . ?
C25 C20 P1 124.24(15) . . ?
C25 C20 C21 119.64(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.07(19) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.03(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.74(19) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P1 118.92(15) . . ?
C27 C26 C31 119.76(18) . . ?
C31 C26 P1 121.32(15) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.94(19) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.68(19) . . ?
C30 C31 H31 120.2 . . ?
O2 S1 O3 116.43(15) . . ?
O2 S1 O4 113.57(12) . . ?
O2 S1 C32 104.06(13) . . ?
O3 S1 O4 114.05(14) . . ?
O3 S1 C32 103.14(12) . . ?
O4 S1 C32 103.45(14) . . ?
F1 C32 S1 111.0(2) . . ?
F1 C32 F2 105.7(2) . . ?
F1 C32 F3' 120(2) . . ?
F2 C32 S1 111.4(2) . . ?
F2 C32 F3' 96(3) . . ?
F3 C32 S1 112.1(8) . . ?
F3 C32 F1 98.4(15) . . ?
F3 C32 F2 117.1(9) . . ?
F3' C32 S1 111.3(6) . . ?
N1 C33 C34 179.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Au1 P1 C19 C14 1.41(19) . . . . ?
Au1 P1 C19 C18 179.54(13) . . . . ?
Au1 P1 C20 C21 -60.84(16) . . . . ?
Au1 P1 C20 C25 116.99(16) . . . . ?
Au1 P1 C26 C27 -31.24(18) . . . . ?
Au1 P1 C26 C31 148.88(15) . . . . ?
P1 C20 C21 C22 -179.95(16) . . . . ?
P1 C20 C25 C24 -179.74(16) . . . . ?
P1 C26 C27 C28 -178.72(16) . . . . ?
P1 C26 C31 C30 178.70(16) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C10 C11 O1 -178.81(18) . . . . ?
C1 C10 C11 C4 1.7(3) . . . . ?
C2 C1 C10 C9 178.1(2) . . . . ?
C2 C1 C10 C11 -0.7(3) . . . . ?
C2 C3 C4 C11 0.0(3) . . . . ?
C3 C4 C11 O1 179.1(2) . . . . ?
C3 C4 C11 C10 -1.4(3) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C6 C5 C13 O1 -179.4(2) . . . . ?
C6 C5 C13 C12 0.4(3) . . . . ?
C6 C7 C8 C12 0.6(4) . . . . ?
C7 C8 C12 C9 177.0(2) . . . . ?
C7 C8 C12 C13 -1.7(3) . . . . ?
C8 C12 C13 O1 -179.03(18) . . . . ?
C8 C12 C13 C5 1.3(3) . . . . ?
C9 C10 C11 O1 2.4(3) . . . . ?
C9 C10 C11 C4 -177.08(19) . . . . ?
C9 C12 C13 O1 2.1(3) . . . . ?
C9 C12 C13 C5 -177.6(2) . . . . ?
C9 C14 C15 C16 -176.42(18) . . . . ?
C9 C14 C19 P1 -3.9(3) . . . . ?
C9 C14 C19 C18 177.94(18) . . . . ?
C10 C1 C2 C3 -0.7(4) . . . . ?
C10 C9 C12 C8 -179.64(19) . . . . ?
C10 C9 C12 C13 -0.9(3) . . . . ?
C10 C9 C14 C15 -76.2(2) . . . . ?
C10 C9 C14 C19 105.0(2) . . . . ?
C11 O1 C13 C5 178.62(18) . . . . ?
C11 O1 C13 C12 -1.1(3) . . . . ?
C12 C9 C10 C1 179.99(19) . . . . ?
C12 C9 C10 C11 -1.3(3) . . . . ?
C12 C9 C14 C15 97.0(2) . . . . ?
C12 C9 C14 C19 -81.7(3) . . . . ?
C13 O1 C11 C4 178.29(18) . . . . ?
C13 O1 C11 C10 -1.2(3) . . . . ?
C13 C5 C6 C7 -1.6(4) . . . . ?
C14 C9 C10 C1 -6.6(3) . . . . ?
C14 C9 C10 C11 172.10(17) . . . . ?
C14 C9 C12 C8 7.1(3) . . . . ?
C14 C9 C12 C13 -174.18(18) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C15 C14 C19 P1 177.38(15) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 2.6(3) . . . . ?
C17 C18 C19 P1 -179.99(15) . . . . ?
C17 C18 C19 C14 -1.8(3) . . . . ?
C19 P1 C20 C21 172.71(15) . . . . ?
C19 P1 C20 C25 -9.46(19) . . . . ?
C19 P1 C26 C27 97.05(17) . . . . ?
C19 P1 C26 C31 -82.83(18) . . . . ?
C19 C14 C15 C16 2.4(3) . . . . ?
C20 P1 C19 C14 124.22(16) . . . . ?
C20 P1 C19 C18 -57.66(17) . . . . ?
C20 P1 C26 C27 -151.77(16) . . . . ?
C20 P1 C26 C31 28.35(19) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C20 C25 C24 -2.0(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C25 C20 C21 C22 2.1(3) . . . . ?
C26 P1 C19 C14 -125.34(17) . . . . ?
C26 P1 C19 C18 52.78(17) . . . . ?
C26 P1 C20 C21 61.87(17) . . . . ?
C26 P1 C20 C25 -120.30(17) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C26 C31 C30 -1.2(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C26 0.5(3) . . . . ?
C31 C26 C27 C28 1.2(3) . . . . ?
O2 S1 C32 F1 178.2(2) . . . . ?
O2 S1 C32 F2 60.7(2) . . . . ?
O2 S1 C32 F3 -72.8(16) . . . . ?
O2 S1 C32 F3' -45(3) . . . . ?
O3 S1 C32 F1 56.2(3) . . . . ?
O3 S1 C32 F2 -61.3(2) . . . . ?
O3 S1 C32 F3 165.2(16) . . . . ?
O3 S1 C32 F3' -167(3) . . . . ?
O4 S1 C32 F1 -62.9(2) . . . . ?
O4 S1 C32 F2 179.6(2) . . . . ?
O4 S1 C32 F3 46.1(16) . . . . ?
O4 S1 C32 F3' 74(3) . . . . ?

_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_wcl_220209_1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2191152'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(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         'C37 H26 O P, B F4'
_chemical_formula_sum            'C37 H26 B F4 O P'
_chemical_formula_weight         604.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.0558(4)
_cell_length_b                   13.0237(6)
_cell_length_c                   13.3743(6)
_cell_angle_alpha                89.9980(10)
_cell_angle_beta                 86.0840(10)
_cell_angle_gamma                84.7210(10)
_cell_volume                     1393.94(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.9519.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.214
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6181
_reflns_number_total             7480
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.083
_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)+(0.0674P)²+1.5154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim C12 \\sim C14: within 2A with sigma of 0.0005 and sigma for
terminal atoms of 0.001 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15),
 C16(H16), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
P1 P 0.41857(6) 0.70467(4) 0.24344(4) 0.02017(12) Uani 1 1 d . . . . .
O1 O 0.7992(2) 0.53467(11) 0.11890(12) 0.0319(4) Uani 1 1 d . . . . .
C1 C 0.8099(3) 0.80675(15) 0.18975(15) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.763568 0.855231 0.239447 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9161(3) 0.83820(16) 0.11205(16) 0.0283(4) Uani 1 1 d . . . . .
H2 H 0.940274 0.908157 0.107924 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9870(3) 0.76728(18) 0.04025(16) 0.0290(4) Uani 1 1 d . . . . .
H3 H 1.060124 0.788722 -0.012838 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9512(3) 0.66556(17) 0.04591(16) 0.0280(4) Uani 1 1 d . . . . .
H4 H 1.001331 0.616555 -0.002272 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7465(3) 0.38537(17) 0.21009(19) 0.0339(5) Uani 1 1 d . . . . .
H5 H 0.788921 0.345486 0.152929 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6916(3) 0.33732(17) 0.2965(2) 0.0394(6) Uani 1 1 d . . . . .
H6 H 0.693830 0.264306 0.298794 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6332(4) 0.39660(19) 0.3799(2) 0.0429(6) Uani 1 1 d . . . . .
H7 H 0.597838 0.363792 0.440108 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6259(3) 0.50273(17) 0.37628(18) 0.0336(5) Uani 1 1 d . . . . .
H8 H 0.587031 0.542253 0.434305 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6467(2) 0.66787(14) 0.27747(13) 0.0178(2) Uani 1 1 d . U . . .
C10 C 0.7701(2) 0.70450(14) 0.19590(14) 0.0186(3) Uani 1 1 d . U . . .
C11 C 0.8414(3) 0.63568(15) 0.12274(15) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.6748(2) 0.55244(14) 0.28893(14) 0.0199(3) Uani 1 1 d . U . . .
C13 C 0.7397(3) 0.49208(15) 0.20700(16) 0.0261(4) Uani 1 1 d . . . . .
C14 C 0.6494(2) 0.72822(14) 0.37628(14) 0.0191(3) Uani 1 1 d . U . . .
C15 C 0.7815(3) 0.73226(18) 0.43663(16) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.885903 0.695519 0.416745 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7652(3) 0.7900(2) 0.52772(17) 0.0355(5) Uani 1 1 d . . . . .
H16 H 0.858262 0.791963 0.567394 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6154(3) 0.84260(17) 0.55812(15) 0.0314(5) Uani 1 1 d . . . . .
C18 C 0.3316(3) 0.89233(15) 0.53340(16) 0.0297(5) Uani 1 1 d . . . . .
C19 C 0.1936(3) 0.88911(16) 0.47884(18) 0.0322(5) Uani 1 1 d . . . . .
H19 H 0.089741 0.923623 0.503255 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2050(3) 0.83464(15) 0.38626(16) 0.0265(4) Uani 1 1 d . . . . .
H20 H 0.109077 0.833649 0.348829 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3559(2) 0.78268(14) 0.35005(14) 0.0201(3) Uani 1 1 d . . . . .
C22 C 0.4964(2) 0.78305(14) 0.40700(14) 0.0196(3) Uani 1 1 d . . . . .
C23 C 0.4817(3) 0.83850(15) 0.49696(14) 0.0247(4) Uani 1 1 d . . . . .
C24 C 0.5505(4) 0.9085(2) 0.64889(18) 0.0432(7) Uani 1 1 d . . . . .
H24A H 0.562(4) 0.863(2) 0.707(2) 0.046(8) Uiso 1 1 d . . . . .
H24B H 0.615(4) 0.968(3) 0.656(2) 0.057(9) Uiso 1 1 d . . . . .
C25 C 0.3662(4) 0.94336(18) 0.63120(18) 0.0403(6) Uani 1 1 d . . . . .
H25A H 0.300(4) 0.925(2) 0.684(2) 0.040(8) Uiso 1 1 d . . . . .
H25B H 0.339(4) 1.018(2) 0.624(2) 0.046(8) Uiso 1 1 d . . . . .
C26 C 0.3048(2) 0.59312(15) 0.24606(17) 0.0258(4) Uani 1 1 d . . . . .
C27 C 0.2239(3) 0.56580(18) 0.3364(2) 0.0372(5) Uani 1 1 d . . . . .
H27 H 0.220633 0.609789 0.393328 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1484(4) 0.4744(2) 0.3431(3) 0.0495(7) Uani 1 1 d . . . . .
H28 H 0.092169 0.456417 0.404426 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1542(3) 0.40943(19) 0.2612(3) 0.0476(7) Uani 1 1 d . . . . .
H29 H 0.104441 0.346130 0.266616 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2316(4) 0.4364(2) 0.1727(2) 0.0487(7) Uani 1 1 d . . . . .
H30 H 0.234091 0.391781 0.116359 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3072(3) 0.5282(2) 0.1633(2) 0.0400(5) Uani 1 1 d . . . . .
H31 H 0.359964 0.546249 0.100878 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4101(2) 0.77329(17) 0.12862(15) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.3364(3) 0.87418(17) 0.12966(17) 0.0290(4) Uani 1 1 d . . . . .
H33 H 0.289832 0.905253 0.190765 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3313(3) 0.92931(19) 0.04060(18) 0.0361(5) Uani 1 1 d . . . . .
H34 H 0.280010 0.997986 0.040880 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4001(3) 0.8849(2) -0.04778(19) 0.0408(6) Uani 1 1 d . . . . .
H35 H 0.395549 0.923076 -0.108210 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4756(3) 0.7854(2) -0.04952(18) 0.0409(6) Uani 1 1 d . . . . .
H36 H 0.523543 0.755598 -0.110899 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4818(3) 0.72869(19) 0.03825(16) 0.0330(5) Uani 1 1 d . . . . .
H37 H 0.534034 0.660230 0.037234 0.040 Uiso 1 1 calc R U . . .
F1 F 0.9080(2) 0.10777(15) 0.16721(11) 0.0563(5) Uani 1 1 d . . . . .
F2 F 1.1826(2) 0.13496(19) 0.17681(16) 0.0729(6) Uani 1 1 d . . . . .
F3 F 1.0630(3) 0.01895(14) 0.27982(16) 0.0698(6) Uani 1 1 d . . . . .
F4 F 0.9904(2) 0.18671(12) 0.30029(13) 0.0491(4) Uani 1 1 d . . . . .
B1 B 1.0382(3) 0.1107(2) 0.2285(2) 0.0310(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C9 1.9404(18) . ?
P1 C21 1.7684(19) . ?
P1 C26 1.787(2) . ?
P1 C32 1.779(2) . ?
O1 C11 1.390(2) . ?
O1 C13 1.377(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(3) . ?
C1 C10 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C11 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C5 C13 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.387(3) . ?
C9 C10 1.532(2) . ?
C9 C12 1.509(2) . ?
C9 C14 1.540(2) . ?
C10 C11 1.385(3) . ?
C12 C13 1.392(3) . ?
C14 C15 1.384(3) . ?
C14 C22 1.402(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.424(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 C23 1.401(3) . ?
C17 C24 1.522(3) . ?
C18 C19 1.374(4) . ?
C18 C23 1.398(3) . ?
C18 C25 1.521(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 C22 1.407(3) . ?
C22 C23 1.396(3) . ?
C24 H24A 0.98(3) . ?
C24 H24B 0.98(3) . ?
C24 C25 1.546(5) . ?
C25 H25A 0.90(3) . ?
C25 H25B 0.98(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C37 1.405(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
F1 B1 1.378(3) . ?
F2 B1 1.374(3) . ?
F3 B1 1.383(3) . ?
F4 B1 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C9 96.83(8) . . ?
C21 P1 C26 109.84(9) . . ?
C21 P1 C32 113.39(10) . . ?
C26 P1 C9 110.27(9) . . ?
C32 P1 C9 112.00(9) . . ?
C32 P1 C26 113.35(10) . . ?
C13 O1 C11 117.41(16) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C10 120.83(18) . . ?
C10 C1 H1 119.6 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.91(19) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.10(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C11 119.36(19) . . ?
C11 C4 H4 120.3 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C13 119.8(2) . . ?
C13 C5 H5 120.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C12 120.8(2) . . ?
C12 C8 H8 119.6 . . ?
C10 C9 P1 110.34(12) . . ?
C10 C9 C14 112.01(14) . . ?
C12 C9 P1 109.32(12) . . ?
C12 C9 C10 110.07(14) . . ?
C12 C9 C14 113.86(15) . . ?
C14 C9 P1 100.86(11) . . ?
C1 C10 C9 122.46(16) . . ?
C11 C10 C1 118.00(17) . . ?
C11 C10 C9 119.49(16) . . ?
C4 C11 O1 116.39(17) . . ?
C10 C11 O1 121.75(17) . . ?
C10 C11 C4 121.76(18) . . ?
C8 C12 C9 122.30(17) . . ?
C8 C12 C13 118.07(18) . . ?
C13 C12 C9 119.42(17) . . ?
O1 C13 C5 116.58(18) . . ?
O1 C13 C12 122.12(17) . . ?
C5 C13 C12 121.30(19) . . ?
C15 C14 C9 127.77(17) . . ?
C15 C14 C22 118.19(18) . . ?
C22 C14 C9 114.03(16) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C23 118.21(19) . . ?
C16 C17 C24 134.9(2) . . ?
C23 C17 C24 106.9(2) . . ?
C19 C18 C23 118.44(19) . . ?
C19 C18 C25 134.9(2) . . ?
C23 C18 C25 106.7(2) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.59(19) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 P1 134.04(16) . . ?
C20 C21 C22 119.33(18) . . ?
C22 C21 P1 106.56(13) . . ?
C14 C22 C21 121.70(17) . . ?
C23 C22 C14 119.45(18) . . ?
C23 C22 C21 118.85(18) . . ?
C18 C23 C17 115.21(19) . . ?
C22 C23 C17 122.4(2) . . ?
C22 C23 C18 122.4(2) . . ?
C17 C24 H24A 105.8(18) . . ?
C17 C24 H24B 112(2) . . ?
C17 C24 C25 105.4(2) . . ?
H24A C24 H24B 110(3) . . ?
C25 C24 H24A 112.8(19) . . ?
C25 C24 H24B 111(2) . . ?
C18 C25 C24 105.77(19) . . ?
C18 C25 H25A 113.4(19) . . ?
C18 C25 H25B 107.2(18) . . ?
C24 C25 H25A 109.7(19) . . ?
C24 C25 H25B 116.0(18) . . ?
H25A C25 H25B 105(3) . . ?
C27 C26 P1 118.67(17) . . ?
C31 C26 P1 121.81(18) . . ?
C31 C26 C27 119.3(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.4(3) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 P1 118.96(16) . . ?
C33 C32 C37 119.8(2) . . ?
C37 C32 P1 121.17(17) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.5(2) . . ?
C36 C37 H37 120.2 . . ?
F1 B1 F3 110.7(2) . . ?
F1 B1 F4 107.1(2) . . ?
F2 B1 F1 112.2(2) . . ?
F2 B1 F3 111.5(2) . . ?
F2 B1 F4 108.6(2) . . ?
F3 B1 F4 106.5(2) . . ?

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
P1 C9 C10 C1 79.7(2) . . . . ?
P1 C9 C10 C11 -97.79(18) . . . . ?
P1 C9 C12 C8 -81.6(2) . . . . ?
P1 C9 C12 C13 93.16(18) . . . . ?
P1 C9 C14 C15 -179.86(18) . . . . ?
P1 C9 C14 C22 1.39(17) . . . . ?
P1 C21 C22 C14 -0.2(2) . . . . ?
P1 C21 C22 C23 -179.32(14) . . . . ?
P1 C26 C27 C28 -173.8(2) . . . . ?
P1 C26 C31 C30 173.0(2) . . . . ?
P1 C32 C33 C34 178.99(17) . . . . ?
P1 C32 C37 C36 -178.71(18) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C10 C11 O1 -175.16(19) . . . . ?
C1 C10 C11 C4 1.0(3) . . . . ?
C2 C1 C10 C9 -176.87(19) . . . . ?
C2 C1 C10 C11 0.7(3) . . . . ?
C2 C3 C4 C11 1.3(3) . . . . ?
C3 C4 C11 O1 174.4(2) . . . . ?
C3 C4 C11 C10 -2.0(3) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C6 C5 C13 O1 179.0(2) . . . . ?
C6 C5 C13 C12 -1.4(4) . . . . ?
C6 C7 C8 C12 0.8(4) . . . . ?
C7 C8 C12 C9 171.4(2) . . . . ?
C7 C8 C12 C13 -3.4(3) . . . . ?
C8 C12 C13 O1 -176.7(2) . . . . ?
C8 C12 C13 C5 3.7(3) . . . . ?
C9 P1 C21 C20 -175.8(2) . . . . ?
C9 P1 C21 C22 0.90(14) . . . . ?
C9 P1 C26 C27 88.11(19) . . . . ?
C9 P1 C26 C31 -86.0(2) . . . . ?
C9 P1 C32 C33 -116.98(16) . . . . ?
C9 P1 C32 C37 60.65(19) . . . . ?
C9 C10 C11 O1 2.5(3) . . . . ?
C9 C10 C11 C4 178.60(19) . . . . ?
C9 C12 C13 O1 8.4(3) . . . . ?
C9 C12 C13 C5 -171.22(19) . . . . ?
C9 C14 C15 C16 -178.66(19) . . . . ?
C9 C14 C22 C21 -0.9(2) . . . . ?
C9 C14 C22 C23 178.21(16) . . . . ?
C10 C1 C2 C3 -1.3(3) . . . . ?
C10 C9 C12 C8 157.07(19) . . . . ?
C10 C9 C12 C13 -28.2(2) . . . . ?
C10 C9 C14 C15 -62.5(2) . . . . ?
C10 C9 C14 C22 118.73(17) . . . . ?
C11 O1 C13 C5 -160.8(2) . . . . ?
C11 O1 C13 C12 19.5(3) . . . . ?
C12 C9 C10 C1 -159.52(18) . . . . ?
C12 C9 C10 C11 23.0(2) . . . . ?
C12 C9 C14 C15 63.2(2) . . . . ?
C12 C9 C14 C22 -115.56(17) . . . . ?
C13 O1 C11 C4 158.59(19) . . . . ?
C13 O1 C11 C10 -25.1(3) . . . . ?
C13 C5 C6 C7 -1.3(4) . . . . ?
C14 C9 C10 C1 -31.8(2) . . . . ?
C14 C9 C10 C11 150.71(18) . . . . ?
C14 C9 C12 C8 30.3(3) . . . . ?
C14 C9 C12 C13 -154.92(17) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C22 C23 C17 0.7(3) . . . . ?
C14 C22 C23 C18 -178.09(18) . . . . ?
C15 C14 C22 C21 -179.82(18) . . . . ?
C15 C14 C22 C23 -0.7(3) . . . . ?
C15 C16 C17 C23 -0.6(3) . . . . ?
C15 C16 C17 C24 178.4(2) . . . . ?
C16 C17 C23 C18 178.83(19) . . . . ?
C16 C17 C23 C22 0.0(3) . . . . ?
C16 C17 C24 C25 179.7(2) . . . . ?
C17 C24 C25 C18 2.3(2) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C18 C23 C17 -178.04(18) . . . . ?
C19 C18 C23 C22 0.8(3) . . . . ?
C19 C18 C25 C24 177.4(2) . . . . ?
C19 C20 C21 P1 177.54(16) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C14 177.11(17) . . . . ?
C20 C21 C22 C23 -2.0(3) . . . . ?
C21 P1 C26 C27 -17.4(2) . . . . ?
C21 P1 C26 C31 168.40(19) . . . . ?
C21 P1 C32 C33 -8.6(2) . . . . ?
C21 P1 C32 C37 168.98(17) . . . . ?
C21 C22 C23 C17 179.85(18) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C22 C14 C15 C16 0.0(3) . . . . ?
C23 C17 C24 C25 -1.2(2) . . . . ?
C23 C18 C19 C20 -1.7(3) . . . . ?
C23 C18 C25 C24 -2.5(2) . . . . ?
C24 C17 C23 C18 -0.4(2) . . . . ?
C24 C17 C23 C22 -179.28(18) . . . . ?
C25 C18 C19 C20 178.3(2) . . . . ?
C25 C18 C23 C17 1.9(2) . . . . ?
C25 C18 C23 C22 -179.23(18) . . . . ?
C26 P1 C21 C20 -61.3(2) . . . . ?
C26 P1 C21 C22 115.37(14) . . . . ?
C26 P1 C32 C33 117.46(17) . . . . ?
C26 P1 C32 C37 -64.9(2) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C27 C26 C31 C30 -1.2(4) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C29 C30 C31 0.8(4) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
C31 C26 C27 C28 0.5(4) . . . . ?
C32 P1 C21 C20 66.6(2) . . . . ?
C32 P1 C21 C22 -116.67(13) . . . . ?
C32 P1 C26 C27 -145.42(18) . . . . ?
C32 P1 C26 C31 40.4(2) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C32 C37 C36 -1.1(3) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C32 0.2(4) . . . . ?
C37 C32 C33 C34 1.3(3) . . . . ?

_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_wcl_211108_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2191157'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Au B Cl O P'
_chemical_formula_sum            'C36 H26 Au B Cl O P'
_chemical_formula_weight         748.76
_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'
Au Au -2.0133 8.8022 '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'
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'

_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                   10.4379(3)
_cell_length_b                   12.0326(4)
_cell_length_c                   12.5622(4)
_cell_angle_alpha                79.0750(10)
_cell_angle_beta                 70.5490(10)
_cell_angle_gamma                74.2160(10)
_cell_volume                     1423.07(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.539
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    5.349
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.5375.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            80843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7068
_reflns_number_total             7329
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+1.1947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14),
 C15(H15), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Au1 Au 0.55352(2) 0.76263(2) 0.24674(2) 0.01423(2) Uani 1 1 d . . . . .
Cl1 Cl 0.78506(4) 0.74925(4) 0.14734(4) 0.02208(9) Uani 1 1 d . . . . .
P1 P 0.33232(4) 0.82067(4) 0.35112(4) 0.01287(8) Uani 1 1 d . . . . .
O1 O 0.56398(14) 0.69168(12) -0.03940(11) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.66517(19) 0.46272(17) 0.17592(17) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.630591 0.431517 0.252514 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8010(2) 0.41759(18) 0.1152(2) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.858774 0.356636 0.149736 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8527(2) 0.4628(2) 0.00208(19) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.944684 0.429762 -0.041238 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7719(2) 0.55415(19) -0.04688(17) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.808651 0.586817 -0.122525 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3659(2) 0.82628(18) -0.06398(16) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.423411 0.855816 -0.133728 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2244(2) 0.87139(18) -0.03105(17) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.183937 0.932300 -0.078381 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1396(2) 0.82813(17) 0.07179(17) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.041221 0.856380 0.092548 0.030 Uiso 1 1 calc R U . . .
C8 C 0.20016(19) 0.74399(15) 0.14280(15) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.142143 0.717186 0.213723 0.023 Uiso 1 1 calc R U . . .
C9 C 0.57565(18) 0.55369(15) 0.12823(15) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.63466(19) 0.59843(16) 0.01621(15) 0.0196(3) Uani 1 1 d . . . . .
C11 C 0.34527(18) 0.69629(15) 0.11386(14) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.4241(2) 0.73663(16) 0.00608(15) 0.0203(4) Uani 1 1 d . . . . .
C13 C 0.34360(17) 0.54518(14) 0.30714(14) 0.0144(3) Uani 1 1 d . . . . .
C14 C 0.35343(18) 0.42701(15) 0.30799(14) 0.0164(3) Uani 1 1 d . . . . .
H14 H 0.413321 0.390993 0.242390 0.020 Uiso 1 1 calc R U . . .
C15 C 0.28098(18) 0.35686(14) 0.39908(15) 0.0166(3) Uani 1 1 d . . . . .
H15 H 0.291424 0.276927 0.394008 0.020 Uiso 1 1 calc R U . . .
C16 C 0.19529(17) 0.40707(14) 0.49490(14) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.08296(17) 0.56485(15) 0.59880(14) 0.0149(3) Uani 1 1 d . . . . .
C18 C 0.05034(18) 0.68016(15) 0.61369(14) 0.0171(3) Uani 1 1 d . . . . .
H18 H -0.020646 0.709559 0.678549 0.021 Uiso 1 1 calc R U . . .
C19 C 0.12546(18) 0.75382(15) 0.52974(15) 0.0167(3) Uani 1 1 d . . . . .
H19 H 0.105880 0.833186 0.541466 0.020 Uiso 1 1 calc R U . . .
C20 C 0.22667(17) 0.71724(14) 0.43060(14) 0.0140(3) Uani 1 1 d . . . . .
C21 C 0.25425(16) 0.59858(14) 0.40757(14) 0.0127(3) Uani 1 1 d . . . . .
C22 C 0.18155(17) 0.52653(14) 0.49717(14) 0.0137(3) Uani 1 1 d . . . . .
C23 C 0.10394(19) 0.35821(15) 0.60467(15) 0.0171(3) Uani 1 1 d . . . . .
H23A H 0.161(2) 0.301(2) 0.6442(19) 0.025(6) Uiso 1 1 d . . . . .
H23B H 0.038(2) 0.327(2) 0.5916(19) 0.025(6) Uiso 1 1 d . . . . .
C24 C 0.02933(19) 0.46380(15) 0.67445(15) 0.0172(3) Uani 1 1 d . . . . .
H24A H -0.074(2) 0.4806(18) 0.6906(18) 0.018(5) Uiso 1 1 d . . . . .
H24B H 0.050(2) 0.4533(19) 0.7441(19) 0.021(5) Uiso 1 1 d . . . . .
C25 C 0.33959(17) 0.88927(15) 0.46602(14) 0.0155(3) Uani 1 1 d . . . . .
C26 C 0.3998(2) 0.81751(17) 0.54641(17) 0.0239(4) Uani 1 1 d . . . . .
H26 H 0.437191 0.737211 0.538141 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4053(2) 0.86251(18) 0.63768(17) 0.0265(4) Uani 1 1 d . . . . .
H27 H 0.443777 0.812758 0.693113 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3544(2) 0.98066(18) 0.64853(17) 0.0249(4) Uani 1 1 d . . . . .
H28 H 0.358800 1.011969 0.710865 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2978(2) 1.05171(17) 0.56848(17) 0.0293(4) Uani 1 1 d . . . . .
H29 H 0.264318 1.132565 0.575272 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2886(2) 1.00665(16) 0.47701(16) 0.0234(4) Uani 1 1 d . . . . .
H30 H 0.247727 1.056344 0.422890 0.028 Uiso 1 1 calc R U . . .
C31 C 0.23529(18) 0.93569(14) 0.27289(15) 0.0164(3) Uani 1 1 d . . . . .
C32 C 0.3104(2) 0.99836(16) 0.17862(16) 0.0210(4) Uani 1 1 d . . . . .
H32 H 0.409502 0.978242 0.155844 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2414(2) 1.08986(17) 0.11797(17) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.293171 1.132808 0.054573 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0963(2) 1.11859(17) 0.15016(17) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.048977 1.180087 0.107771 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0212(2) 1.05756(17) 0.24388(17) 0.0246(4) Uani 1 1 d . . . . .
H35 H -0.077839 1.078140 0.266296 0.030 Uiso 1 1 calc R U . . .
C36 C 0.08957(19) 0.96609(16) 0.30573(16) 0.0210(4) Uani 1 1 d . . . . .
H36 H 0.037286 0.924500 0.370032 0.025 Uiso 1 1 calc R U . . .
B1 B 0.4208(2) 0.60400(16) 0.18870(16) 0.0150(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2980(4) . ?
Au1 P1 2.2341(4) . ?
P1 C20 1.8178(17) . ?
P1 C25 1.8246(17) . ?
P1 C31 1.8144(17) . ?
O1 C10 1.374(2) . ?
O1 C12 1.372(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C1 C9 1.414(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9500 . ?
C4 C10 1.397(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(3) . ?
C5 C12 1.396(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C11 1.412(2) . ?
C9 C10 1.402(2) . ?
C9 B1 1.543(2) . ?
C11 C12 1.404(2) . ?
C11 B1 1.536(3) . ?
C13 C14 1.396(2) . ?
C13 C21 1.439(2) . ?
C13 B1 1.574(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(2) . ?
C16 C22 1.410(2) . ?
C16 C23 1.509(2) . ?
C17 C18 1.369(2) . ?
C17 C22 1.411(2) . ?
C17 C24 1.508(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(2) . ?
C20 C21 1.443(2) . ?
C21 C22 1.419(2) . ?
C23 H23A 0.96(2) . ?
C23 H23B 0.93(2) . ?
C23 C24 1.555(2) . ?
C24 H24A 0.99(2) . ?
C24 H24B 0.95(2) . ?
C25 C26 1.399(3) . ?
C25 C30 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(2) . ?
C31 C36 1.398(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C36 H36 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
P1 Au1 Cl1 165.018(16) . . ?
C20 P1 Au1 121.67(6) . . ?
C20 P1 C25 100.99(8) . . ?
C25 P1 Au1 105.80(5) . . ?
C31 P1 Au1 111.44(6) . . ?
C31 P1 C20 110.24(8) . . ?
C31 P1 C25 104.67(8) . . ?
C12 O1 C10 121.32(14) . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C9 122.37(19) . . ?
C9 C1 H1 118.8 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.74(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C10 119.00(19) . . ?
C10 C4 H4 120.5 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C12 119.33(18) . . ?
C12 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.38(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.35(19) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C11 122.41(17) . . ?
C11 C8 H8 118.8 . . ?
C1 C9 B1 125.22(16) . . ?
C10 C9 C1 115.89(16) . . ?
C10 C9 B1 118.88(16) . . ?
O1 C10 C4 114.40(16) . . ?
O1 C10 C9 122.85(16) . . ?
C4 C10 C9 122.71(18) . . ?
C8 C11 B1 125.57(16) . . ?
C12 C11 C8 115.79(16) . . ?
C12 C11 B1 118.63(16) . . ?
O1 C12 C5 114.35(16) . . ?
O1 C12 C11 123.22(16) . . ?
C5 C12 C11 122.43(18) . . ?
C14 C13 C21 117.13(15) . . ?
C14 C13 B1 113.53(14) . . ?
C21 C13 B1 128.95(15) . . ?
C13 C14 H14 117.5 . . ?
C13 C14 C15 124.94(16) . . ?
C15 C14 H14 117.5 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.33(15) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C22 118.53(15) . . ?
C15 C16 C23 131.64(15) . . ?
C22 C16 C23 109.81(14) . . ?
C18 C17 C22 119.15(15) . . ?
C18 C17 C24 130.95(15) . . ?
C22 C17 C24 109.89(14) . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.86(15) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 118.0 . . ?
C20 C19 C18 123.92(16) . . ?
C20 C19 H19 118.0 . . ?
C19 C20 P1 114.94(12) . . ?
C19 C20 C21 119.45(15) . . ?
C21 C20 P1 124.91(12) . . ?
C13 C21 C20 128.89(15) . . ?
C22 C21 C13 116.76(14) . . ?
C22 C21 C20 114.35(14) . . ?
C16 C22 C17 110.78(15) . . ?
C16 C22 C21 124.28(15) . . ?
C17 C22 C21 124.91(15) . . ?
C16 C23 H23A 109.5(14) . . ?
C16 C23 H23B 111.2(14) . . ?
C16 C23 C24 104.75(13) . . ?
H23A C23 H23B 111.4(19) . . ?
C24 C23 H23A 109.6(14) . . ?
C24 C23 H23B 110.1(14) . . ?
C17 C24 C23 104.70(13) . . ?
C17 C24 H24A 108.8(12) . . ?
C17 C24 H24B 110.3(13) . . ?
C23 C24 H24A 111.8(12) . . ?
C23 C24 H24B 112.7(13) . . ?
H24A C24 H24B 108.5(18) . . ?
C26 C25 P1 117.15(13) . . ?
C30 C25 P1 123.43(14) . . ?
C30 C25 C26 119.41(17) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.49(18) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.06(18) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.54(18) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.93(18) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.53(18) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 P1 118.06(13) . . ?
C32 C31 C36 119.30(16) . . ?
C36 C31 P1 122.61(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.47(18) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.93(18) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.94(18) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.53(18) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.82(17) . . ?
C35 C36 H36 120.1 . . ?
C9 B1 C13 120.91(15) . . ?
C11 B1 C9 114.24(15) . . ?
C11 B1 C13 123.64(15) . . ?

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
Au1 P1 C20 C19 149.52(11) . . . . ?
Au1 P1 C20 C21 -20.80(17) . . . . ?
Au1 P1 C25 C26 -67.15(14) . . . . ?
Au1 P1 C25 C30 113.13(15) . . . . ?
Au1 P1 C31 C32 -19.59(16) . . . . ?
Au1 P1 C31 C36 162.73(13) . . . . ?
P1 C20 C21 C13 -16.4(3) . . . . ?
P1 C20 C21 C22 164.04(12) . . . . ?
P1 C25 C26 C27 -178.06(16) . . . . ?
P1 C25 C30 C29 179.55(15) . . . . ?
P1 C31 C32 C33 -177.81(15) . . . . ?
P1 C31 C36 C35 178.13(14) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C1 C9 C10 O1 -175.76(17) . . . . ?
C1 C9 C10 C4 2.1(3) . . . . ?
C1 C9 B1 C11 -175.65(17) . . . . ?
C1 C9 B1 C13 -7.8(3) . . . . ?
C2 C1 C9 C10 -2.1(3) . . . . ?
C2 C1 C9 B1 176.63(19) . . . . ?
C2 C3 C4 C10 -2.8(3) . . . . ?
C3 C4 C10 O1 178.33(18) . . . . ?
C3 C4 C10 C9 0.3(3) . . . . ?
C5 C6 C7 C8 3.5(3) . . . . ?
C6 C5 C12 O1 174.76(18) . . . . ?
C6 C5 C12 C11 -5.1(3) . . . . ?
C6 C7 C8 C11 -2.3(3) . . . . ?
C7 C8 C11 C12 -2.3(3) . . . . ?
C7 C8 C11 B1 179.03(17) . . . . ?
C8 C11 C12 O1 -173.81(16) . . . . ?
C8 C11 C12 C5 6.1(3) . . . . ?
C8 C11 B1 C9 170.69(16) . . . . ?
C8 C11 B1 C13 3.2(3) . . . . ?
C9 C1 C2 C3 -0.3(3) . . . . ?
C10 O1 C12 C5 -176.07(16) . . . . ?
C10 O1 C12 C11 3.8(3) . . . . ?
C10 C9 B1 C11 3.1(2) . . . . ?
C10 C9 B1 C13 170.96(16) . . . . ?
C12 O1 C10 C4 172.65(16) . . . . ?
C12 O1 C10 C9 -9.3(3) . . . . ?
C12 C5 C6 C7 0.2(3) . . . . ?
C12 C11 B1 C9 -7.9(2) . . . . ?
C12 C11 B1 C13 -175.45(16) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C21 C22 C16 2.2(2) . . . . ?
C13 C21 C22 C17 -175.77(16) . . . . ?
C14 C13 C21 C20 178.84(16) . . . . ?
C14 C13 C21 C22 -1.6(2) . . . . ?
C14 C13 B1 C9 -53.8(2) . . . . ?
C14 C13 B1 C11 112.97(18) . . . . ?
C14 C15 C16 C22 1.2(2) . . . . ?
C14 C15 C16 C23 179.37(17) . . . . ?
C15 C16 C22 C17 176.21(15) . . . . ?
C15 C16 C22 C21 -2.0(3) . . . . ?
C15 C16 C23 C24 -177.22(18) . . . . ?
C16 C23 C24 C17 0.43(18) . . . . ?
C17 C18 C19 C20 2.7(3) . . . . ?
C18 C17 C22 C16 -176.68(16) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
C18 C17 C24 C23 177.41(18) . . . . ?
C18 C19 C20 P1 -167.95(14) . . . . ?
C18 C19 C20 C21 2.9(3) . . . . ?
C19 C20 C21 C13 173.73(17) . . . . ?
C19 C20 C21 C22 -5.9(2) . . . . ?
C20 P1 C25 C26 60.49(15) . . . . ?
C20 P1 C25 C30 -119.23(16) . . . . ?
C20 P1 C31 C32 -157.84(14) . . . . ?
C20 P1 C31 C36 24.49(18) . . . . ?
C20 C21 C22 C16 -178.14(15) . . . . ?
C20 C21 C22 C17 3.9(2) . . . . ?
C21 C13 C14 C15 0.9(3) . . . . ?
C21 C13 B1 C9 133.72(18) . . . . ?
C21 C13 B1 C11 -59.6(3) . . . . ?
C22 C16 C23 C24 1.11(19) . . . . ?
C22 C17 C18 C19 -4.8(3) . . . . ?
C22 C17 C24 C23 -1.85(19) . . . . ?
C23 C16 C22 C17 -2.4(2) . . . . ?
C23 C16 C22 C21 179.40(15) . . . . ?
C24 C17 C18 C19 176.00(17) . . . . ?
C24 C17 C22 C16 2.7(2) . . . . ?
C24 C17 C22 C21 -179.12(16) . . . . ?
C25 P1 C20 C19 33.06(15) . . . . ?
C25 P1 C20 C21 -137.26(15) . . . . ?
C25 P1 C31 C32 94.31(15) . . . . ?
C25 P1 C31 C36 -83.37(16) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C25 -1.1(3) . . . . ?
C30 C25 C26 C27 1.7(3) . . . . ?
C31 P1 C20 C19 -77.22(15) . . . . ?
C31 P1 C20 C21 112.46(15) . . . . ?
C31 P1 C25 C26 175.02(14) . . . . ?
C31 P1 C25 C30 -4.70(17) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
B1 C9 C10 O1 5.4(3) . . . . ?
B1 C9 C10 C4 -176.71(17) . . . . ?
B1 C11 C12 O1 5.0(3) . . . . ?
B1 C11 C12 C5 -175.17(17) . . . . ?
B1 C13 C14 C15 -172.55(16) . . . . ?
B1 C13 C21 C20 -8.9(3) . . . . ?
B1 C13 C21 C22 170.74(16) . . . . ?

_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 
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data_wc_0123_1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2191154'
loop_
_audit_author_name
_audit_author_address
'Wei-Chun Liu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C37 H26 Au Cl O P), C H2 Cl2, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C77 H56 Au2 Cl4 F6 O9 P2 S2'
_chemical_formula_weight         1901.01
_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'
Au Au -2.0133 8.8022 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.863(4)
_cell_length_b                   9.1593(11)
_cell_length_c                   25.398(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.066(7)
_cell_angle_gamma                90
_cell_volume                     6819.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    4.641
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.7091.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.042
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                7404
_reflns_number_total             9982
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.447
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9982
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+48.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H5A-H5B
 1.73 with sigma of 0.02
 C39-Cl2 \\sim C39-Cl3
 with sigma of 0.02
 O5-H5A \\sim O5-H5B
 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.5) Cl3(0.5) O5(0.5) H5A(0.5) H5B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15),
 C16(H16), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Au1 Au 0.56000(2) 0.73807(2) 0.53349(2) 0.01840(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55615(4) 0.86399(12) 0.45395(5) 0.0246(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49028(15) 1.3756(3) 0.7428(5) 0.0564(16) Uani 0.5 1 d D . P A -1
Cl3 Cl 0.50667(17) 1.0690(4) 0.77186(17) 0.0702(13) Uani 0.5 1 d D . P A -1
S1 S 0.70651(4) 0.46028(16) 0.86739(6) 0.0320(3) Uani 1 1 d . . . . .
P1 P 0.55332(4) 0.61952(12) 0.60639(5) 0.0165(2) Uani 1 1 d . . . . .
F1 F 0.63867(11) 0.3326(4) 0.78597(13) 0.0445(9) Uani 1 1 d . . . . .
F2 F 0.61843(11) 0.5133(4) 0.82447(17) 0.0521(10) Uani 1 1 d . . . . .
F3 F 0.63716(10) 0.3085(3) 0.86889(13) 0.0318(7) Uani 1 1 d . . . . .
O1 O 0.69104(11) 0.5433(4) 0.55359(14) 0.0238(7) Uani 1 1 d . . . . .
O2 O 0.73031(13) 0.3238(5) 0.8746(2) 0.0508(12) Uani 1 1 d . . . . .
O3 O 0.71126(15) 0.5551(5) 0.82550(18) 0.0516(12) Uani 1 1 d . . . . .
O4 O 0.70979(13) 0.5320(5) 0.91808(17) 0.0480(11) Uani 1 1 d . . . . .
O5 O 0.7237(3) 1.2098(11) 0.4786(4) 0.055(2) Uani 0.5 1 d D . P B -1
H5A H 0.719(4) 1.295(10) 0.452(4) 0.04(4) Uiso 0.5 1 d D . P C -1
H5B H 0.756(3) 1.190(13) 0.507(3) 0.03(3) Uiso 0.5 1 d D . P D -1
C1 C 0.66149(14) 0.9231(5) 0.56995(19) 0.0205(9) Uani 1 1 d . . . . .
H1 H 0.651445 0.982950 0.593282 0.025 Uiso 1 1 calc R U . . .
C2 C 0.66867(15) 0.9832(6) 0.5253(2) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.663606 1.084580 0.517509 0.031 Uiso 1 1 calc R U . . .
C3 C 0.68364(16) 0.8952(6) 0.4903(2) 0.0283(11) Uani 1 1 d . . . . .
H3 H 0.689430 0.939152 0.459877 0.034 Uiso 1 1 calc R U . . .
C4 C 0.68997(16) 0.7479(6) 0.49930(19) 0.0266(10) Uani 1 1 d . . . . .
H4 H 0.698911 0.688413 0.474830 0.032 Uiso 1 1 calc R U . . .
C5 C 0.70124(16) 0.3291(5) 0.6072(2) 0.0267(10) Uani 1 1 d . . . . .
H5 H 0.710970 0.280736 0.580816 0.032 Uiso 1 1 calc R U . . .
C6 C 0.70060(16) 0.2583(5) 0.6535(2) 0.0302(11) Uani 1 1 d . . . . .
H6 H 0.710199 0.159294 0.659756 0.036 Uiso 1 1 calc R U . . .
C7 C 0.68595(15) 0.3285(5) 0.6928(2) 0.0241(10) Uani 1 1 d . . . . .
H7 H 0.685240 0.275629 0.724593 0.029 Uiso 1 1 calc R U . . .
C8 C 0.67281(14) 0.4712(5) 0.6856(2) 0.0206(9) Uani 1 1 d . . . . .
H8 H 0.663761 0.518028 0.712856 0.025 Uiso 1 1 calc R U . . .
C9 C 0.66360(14) 0.7022(5) 0.62928(19) 0.0186(9) Uani 1 1 d . . . . .
C10 C 0.66885(14) 0.7721(5) 0.58208(18) 0.0193(9) Uani 1 1 d . . . . .
C11 C 0.68284(15) 0.6881(5) 0.5457(2) 0.0219(9) Uani 1 1 d . . . . .
C12 C 0.67265(14) 0.5507(5) 0.63690(19) 0.0186(9) Uani 1 1 d . . . . .
C13 C 0.68724(15) 0.4754(5) 0.59870(19) 0.0211(9) Uani 1 1 d . . . . .
C14 C 0.65810(14) 0.7911(4) 0.67484(18) 0.0168(8) Uani 1 1 d . . . . .
C15 C 0.69564(14) 0.8821(5) 0.70172(19) 0.0191(9) Uani 1 1 d . . . . .
H15 H 0.716372 0.896641 0.683646 0.023 Uiso 1 1 calc R U . . .
C16 C 0.70441(15) 0.9529(5) 0.75358(19) 0.0210(9) Uani 1 1 d . . . . .
H16 H 0.730174 1.014859 0.770099 0.025 Uiso 1 1 calc R U . . .
C17 C 0.67493(15) 0.9306(5) 0.78001(19) 0.0205(9) Uani 1 1 d . . . . .
C18 C 0.60832(15) 0.8424(5) 0.7845(2) 0.0209(9) Uani 1 1 d . . . . .
C19 C 0.56798(15) 0.7679(5) 0.7641(2) 0.0225(9) Uani 1 1 d . . . . .
H19 H 0.549298 0.762465 0.785450 0.027 Uiso 1 1 calc R U . . .
C20 C 0.55520(15) 0.7002(5) 0.7109(2) 0.0206(9) Uani 1 1 d . . . . .
H20 H 0.526997 0.649074 0.696517 0.025 Uiso 1 1 calc R U . . .
C21 C 0.58085(14) 0.7020(5) 0.67718(19) 0.0188(9) Uani 1 1 d . . . . .
C22 C 0.62413(14) 0.7746(4) 0.69896(18) 0.0168(8) Uani 1 1 d . . . . .
C23 C 0.63520(14) 0.8462(5) 0.75187(19) 0.0182(9) Uani 1 1 d . . . . .
C24 C 0.67745(17) 0.9780(6) 0.8380(2) 0.0265(10) Uani 1 1 d . . . . .
H24A H 0.6818(14) 1.079(5) 0.8447(18) 0.005(10) Uiso 1 1 d . . . . .
H24B H 0.706(2) 0.935(6) 0.868(3) 0.043(17) Uiso 1 1 d . . . . .
C25 C 0.63155(19) 0.9274(7) 0.8396(2) 0.0306(11) Uani 1 1 d . . . . .
H25A H 0.635(2) 0.868(7) 0.870(3) 0.044(18) Uiso 1 1 d . . . . .
H25B H 0.614(2) 1.001(7) 0.839(3) 0.048(19) Uiso 1 1 d . . . . .
C26 C 0.56589(14) 0.4259(5) 0.61270(18) 0.0173(8) Uani 1 1 d . . . . .
C27 C 0.56867(15) 0.3495(5) 0.66143(19) 0.0215(9) Uani 1 1 d . . . . .
H27 H 0.567175 0.401031 0.693106 0.026 Uiso 1 1 calc R U . . .
C28 C 0.57359(16) 0.1991(5) 0.6641(2) 0.0259(10) Uani 1 1 d . . . . .
H28 H 0.575503 0.147676 0.697406 0.031 Uiso 1 1 calc R U . . .
C29 C 0.57570(16) 0.1240(5) 0.6178(2) 0.0251(10) Uani 1 1 d . . . . .
H29 H 0.579093 0.020837 0.619620 0.030 Uiso 1 1 calc R U . . .
C30 C 0.57293(16) 0.1978(5) 0.5691(2) 0.0242(10) Uani 1 1 d . . . . .
H30 H 0.573985 0.145328 0.537355 0.029 Uiso 1 1 calc R U . . .
C31 C 0.56857(15) 0.3494(5) 0.56663(19) 0.0200(9) Uani 1 1 d . . . . .
H31 H 0.567420 0.400565 0.533562 0.024 Uiso 1 1 calc R U . . .
C32 C 0.49268(14) 0.6271(5) 0.59217(19) 0.0191(9) Uani 1 1 d . . . . .
C33 C 0.47144(14) 0.7629(5) 0.58482(19) 0.0210(9) Uani 1 1 d . . . . .
H33 H 0.488870 0.849294 0.588598 0.025 Uiso 1 1 calc R U . . .
C34 C 0.42515(15) 0.7727(5) 0.5720(2) 0.0244(10) Uani 1 1 d . . . . .
H34 H 0.411003 0.865726 0.567757 0.029 Uiso 1 1 calc R U . . .
C35 C 0.39946(15) 0.6471(5) 0.5655(2) 0.0233(10) Uani 1 1 d . . . . .
H35 H 0.367643 0.654073 0.556479 0.028 Uiso 1 1 calc R U . . .
C36 C 0.41992(15) 0.5115(5) 0.5720(2) 0.0238(10) Uani 1 1 d . . . . .
H36 H 0.402129 0.425583 0.567384 0.029 Uiso 1 1 calc R U . . .
C37 C 0.46662(14) 0.5007(5) 0.58544(18) 0.0201(9) Uani 1 1 d . . . . .
H37 H 0.480678 0.407524 0.589979 0.024 Uiso 1 1 calc R U . . .
C38 C 0.64737(16) 0.4026(6) 0.8352(2) 0.0291(11) Uani 1 1 d . . . . .
C39 C 0.5220(4) 1.2467(10) 0.7952(7) 0.054(4) Uani 0.5 1 d D . P A -1
H39A H 0.554887 1.260604 0.804274 0.065 Uiso 0.5 1 calc R U P A -1
H39B H 0.516718 1.263450 0.830608 0.065 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2873(12) . ?
Au1 P1 2.2274(12) . ?
Cl2 C39 1.769(12) . ?
Cl3 C39 1.736(10) . ?
S1 O2 1.437(5) . ?
S1 O3 1.426(4) . ?
S1 O4 1.412(4) . ?
S1 C38 1.814(5) . ?
P1 C21 1.827(5) . ?
P1 C26 1.812(4) . ?
P1 C32 1.822(4) . ?
F1 C38 1.335(6) . ?
F2 C38 1.325(6) . ?
F3 C38 1.340(6) . ?
O1 C11 1.351(6) . ?
O1 C13 1.350(6) . ?
O5 H5A 1.01(5) . ?
O5 H5B 1.01(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.359(6) . ?
C1 C10 1.416(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9500 . ?
C4 C11 1.397(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.351(7) . ?
C5 C13 1.402(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(6) . ?
C8 H8 0.9500 . ?
C8 C12 1.433(6) . ?
C9 C10 1.426(6) . ?
C9 C12 1.415(6) . ?
C9 C14 1.480(6) . ?
C10 C11 1.403(6) . ?
C12 C13 1.409(6) . ?
C14 C15 1.397(6) . ?
C14 C22 1.446(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(6) . ?
C17 C23 1.415(6) . ?
C17 C24 1.507(7) . ?
C18 C19 1.365(6) . ?
C18 C23 1.405(6) . ?
C18 C25 1.517(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(6) . ?
C21 C22 1.433(6) . ?
C22 C23 1.410(6) . ?
C24 H24A 0.94(4) . ?
C24 H24B 1.02(6) . ?
C24 C25 1.550(7) . ?
C25 H25A 0.92(6) . ?
C25 H25B 0.88(7) . ?
C26 C27 1.394(6) . ?
C26 C31 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 C37 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C37 H37 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 172.05(4) . . ?
O2 S1 C38 102.0(3) . . ?
O3 S1 O2 114.8(3) . . ?
O3 S1 C38 103.7(2) . . ?
O4 S1 O2 116.2(3) . . ?
O4 S1 O3 113.9(3) . . ?
O4 S1 C38 103.8(2) . . ?
C21 P1 Au1 116.81(15) . . ?
C26 P1 Au1 117.45(15) . . ?
C26 P1 C21 108.3(2) . . ?
C26 P1 C32 103.6(2) . . ?
C32 P1 Au1 104.84(15) . . ?
C32 P1 C21 104.0(2) . . ?
C13 O1 C11 120.1(4) . . ?
H5A O5 H5B 117(10) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C10 120.6(4) . . ?
C10 C1 H1 119.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C11 117.8(5) . . ?
C11 C4 H4 121.1 . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C13 118.7(5) . . ?
C13 C5 H5 120.7 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C12 120.0(4) . . ?
C12 C8 H8 120.0 . . ?
C10 C9 C14 119.9(4) . . ?
C12 C9 C10 118.1(4) . . ?
C12 C9 C14 120.8(4) . . ?
C1 C10 C9 123.9(4) . . ?
C11 C10 C1 117.5(4) . . ?
C11 C10 C9 118.7(4) . . ?
O1 C11 C4 115.1(4) . . ?
O1 C11 C10 122.3(4) . . ?
C4 C11 C10 122.6(4) . . ?
C9 C12 C8 123.2(4) . . ?
C13 C12 C8 117.1(4) . . ?
C13 C12 C9 119.3(4) . . ?
O1 C13 C5 116.2(4) . . ?
O1 C13 C12 121.5(4) . . ?
C5 C13 C12 122.2(5) . . ?
C15 C14 C9 111.7(4) . . ?
C15 C14 C22 119.7(4) . . ?
C22 C14 C9 127.7(4) . . ?
C14 C15 H15 118.1 . . ?
C16 C15 C14 123.7(4) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C23 119.0(4) . . ?
C16 C17 C24 130.8(4) . . ?
C23 C17 C24 110.2(4) . . ?
C19 C18 C23 119.4(4) . . ?
C19 C18 C25 130.7(4) . . ?
C23 C18 C25 109.9(4) . . ?
C18 C19 H19 121.2 . . ?
C18 C19 C20 117.5(4) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 117.6 . . ?
C21 C20 C19 124.7(4) . . ?
C21 C20 H20 117.6 . . ?
C20 C21 P1 115.3(3) . . ?
C20 C21 C22 118.4(4) . . ?
C22 C21 P1 126.2(3) . . ?
C21 C22 C14 130.7(4) . . ?
C23 C22 C14 113.9(4) . . ?
C23 C22 C21 115.3(4) . . ?
C18 C23 C17 110.3(4) . . ?
C18 C23 C22 124.5(4) . . ?
C22 C23 C17 125.2(4) . . ?
C17 C24 H24A 114(3) . . ?
C17 C24 H24B 108(3) . . ?
C17 C24 C25 104.5(4) . . ?
H24A C24 H24B 103(4) . . ?
C25 C24 H24A 111(3) . . ?
C25 C24 H24B 117(3) . . ?
C18 C25 C24 104.7(4) . . ?
C18 C25 H25A 109(4) . . ?
C18 C25 H25B 107(4) . . ?
C24 C25 H25A 114(4) . . ?
C24 C25 H25B 112(4) . . ?
H25A C25 H25B 110(6) . . ?
C27 C26 P1 120.3(3) . . ?
C27 C26 C31 119.3(4) . . ?
C31 C26 P1 120.1(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 P1 118.8(3) . . ?
C33 C32 C37 119.3(4) . . ?
C37 C32 P1 121.8(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
F1 C38 S1 111.1(3) . . ?
F1 C38 F3 106.0(4) . . ?
F2 C38 S1 112.7(4) . . ?
F2 C38 F1 107.5(4) . . ?
F2 C38 F3 107.5(4) . . ?
F3 C38 S1 111.7(3) . . ?
Cl2 C39 H39A 109.3 . . ?
Cl2 C39 H39B 109.3 . . ?
Cl3 C39 Cl2 111.6(8) . . ?
Cl3 C39 H39A 109.3 . . ?
Cl3 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?

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
Au1 P1 C21 C20 137.2(3) . . . . ?
Au1 P1 C21 C22 -38.6(4) . . . . ?
Au1 P1 C26 C27 170.9(3) . . . . ?
Au1 P1 C26 C31 -15.2(4) . . . . ?
Au1 P1 C32 C33 -56.3(4) . . . . ?
Au1 P1 C32 C37 120.2(4) . . . . ?
P1 C21 C22 C14 -5.9(7) . . . . ?
P1 C21 C22 C23 171.8(3) . . . . ?
P1 C26 C27 C28 173.3(3) . . . . ?
P1 C26 C31 C30 -172.5(3) . . . . ?
P1 C32 C33 C34 177.8(4) . . . . ?
P1 C32 C37 C36 -177.1(3) . . . . ?
O2 S1 C38 F1 -59.2(4) . . . . ?
O2 S1 C38 F2 -179.9(4) . . . . ?
O2 S1 C38 F3 58.9(4) . . . . ?
O3 S1 C38 F1 60.3(4) . . . . ?
O3 S1 C38 F2 -60.4(5) . . . . ?
O3 S1 C38 F3 178.5(4) . . . . ?
O4 S1 C38 F1 179.7(4) . . . . ?
O4 S1 C38 F2 58.9(4) . . . . ?
O4 S1 C38 F3 -62.2(4) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C1 C10 C11 O1 179.6(4) . . . . ?
C1 C10 C11 C4 0.6(6) . . . . ?
C2 C1 C10 C9 177.7(4) . . . . ?
C2 C1 C10 C11 -1.2(6) . . . . ?
C2 C3 C4 C11 -2.4(7) . . . . ?
C3 C4 C11 O1 -177.9(4) . . . . ?
C3 C4 C11 C10 1.2(7) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C6 C5 C13 O1 176.3(4) . . . . ?
C6 C5 C13 C12 0.1(7) . . . . ?
C6 C7 C8 C12 1.6(7) . . . . ?
C7 C8 C12 C9 -173.9(4) . . . . ?
C7 C8 C12 C13 -1.1(6) . . . . ?
C8 C12 C13 O1 -175.8(4) . . . . ?
C8 C12 C13 C5 0.3(6) . . . . ?
C9 C10 C11 O1 0.7(6) . . . . ?
C9 C10 C11 C4 -178.4(4) . . . . ?
C9 C12 C13 O1 -2.7(6) . . . . ?
C9 C12 C13 C5 173.3(4) . . . . ?
C9 C14 C15 C16 -165.3(4) . . . . ?
C9 C14 C22 C21 -19.6(7) . . . . ?
C9 C14 C22 C23 162.7(4) . . . . ?
C10 C1 C2 C3 0.0(6) . . . . ?
C10 C9 C12 C8 173.9(4) . . . . ?
C10 C9 C12 C13 1.2(6) . . . . ?
C10 C9 C14 C15 -60.1(5) . . . . ?
C10 C9 C14 C22 131.3(4) . . . . ?
C11 O1 C13 C5 -173.2(4) . . . . ?
C11 O1 C13 C12 3.1(6) . . . . ?
C12 C9 C10 C1 -179.2(4) . . . . ?
C12 C9 C10 C11 -0.3(6) . . . . ?
C12 C9 C14 C15 107.5(5) . . . . ?
C12 C9 C14 C22 -61.2(6) . . . . ?
C13 O1 C11 C4 177.0(4) . . . . ?
C13 O1 C11 C10 -2.1(6) . . . . ?
C13 C5 C6 C7 0.4(7) . . . . ?
C14 C9 C10 C1 -11.3(6) . . . . ?
C14 C9 C10 C11 167.7(4) . . . . ?
C14 C9 C12 C8 6.1(6) . . . . ?
C14 C9 C12 C13 -166.5(4) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C14 C22 C23 C17 1.4(6) . . . . ?
C14 C22 C23 C18 -178.0(4) . . . . ?
C15 C14 C22 C21 172.6(4) . . . . ?
C15 C14 C22 C23 -5.2(6) . . . . ?
C15 C16 C17 C23 -4.7(6) . . . . ?
C15 C16 C17 C24 173.1(5) . . . . ?
C16 C17 C23 C18 -176.9(4) . . . . ?
C16 C17 C23 C22 3.6(7) . . . . ?
C16 C17 C24 C25 175.8(5) . . . . ?
C17 C24 C25 C18 5.2(6) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C18 C23 C17 179.0(4) . . . . ?
C19 C18 C23 C22 -1.6(7) . . . . ?
C19 C18 C25 C24 177.1(5) . . . . ?
C19 C20 C21 P1 -174.3(4) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C21 C22 C14 178.3(4) . . . . ?
C20 C21 C22 C23 -3.9(6) . . . . ?
C21 P1 C26 C27 36.0(4) . . . . ?
C21 P1 C26 C31 -150.2(3) . . . . ?
C21 P1 C32 C33 66.9(4) . . . . ?
C21 P1 C32 C37 -116.6(4) . . . . ?
C21 C22 C23 C17 -176.7(4) . . . . ?
C21 C22 C23 C18 3.9(6) . . . . ?
C22 C14 C15 C16 4.4(6) . . . . ?
C23 C17 C24 C25 -6.2(6) . . . . ?
C23 C18 C19 C20 -0.8(7) . . . . ?
C23 C18 C25 C24 -2.6(6) . . . . ?
C24 C17 C23 C18 4.8(5) . . . . ?
C24 C17 C23 C22 -174.6(4) . . . . ?
C25 C18 C19 C20 179.6(5) . . . . ?
C25 C18 C23 C17 -1.3(6) . . . . ?
C25 C18 C23 C22 178.2(4) . . . . ?
C26 P1 C21 C20 -87.5(4) . . . . ?
C26 P1 C21 C22 96.7(4) . . . . ?
C26 P1 C32 C33 -179.9(4) . . . . ?
C26 P1 C32 C37 -3.5(4) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C27 C26 C31 C30 1.4(6) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C30 C31 C26 -1.6(7) . . . . ?
C31 C26 C27 C28 -0.6(7) . . . . ?
C32 P1 C21 C20 22.3(4) . . . . ?
C32 P1 C21 C22 -153.6(4) . . . . ?
C32 P1 C26 C27 -74.1(4) . . . . ?
C32 P1 C26 C31 99.8(4) . . . . ?
C32 C33 C34 C35 -1.1(7) . . . . ?
C33 C32 C37 C36 -0.6(7) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C35 C36 C37 C32 -0.1(7) . . . . ?
C37 C32 C33 C34 1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
