# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2-BF4
_database_code_depnum_ccdc_archive 'CCDC 2076538'
loop_
_audit_author_name
_audit_author_address
'Jiliang Zhou'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H30 O2 P, B F4, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C41 H32 B Cl F4 O2 P'
_chemical_formula_weight         709.89
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.304(3)
_cell_length_b                   8.5274(12)
_cell_length_c                   21.312(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.919(8)
_cell_angle_gamma                90
_cell_volume                     3419.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.34
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.7276.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.450
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5676
_reflns_number_total             6285
_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 V8.40A (2010, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (2010, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.073
_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)+(0.0587P)²+5.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C33, C32
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C35)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=
 Sof(H37)=Sof(C36)=Sof(H36)=1-FVAR(1)
 Sof(C35A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=FVAR(1)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=1-FVAR(2)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 FVAR(2)
 Sof(O1A)=1-FVAR(3)
 Sof(O1)=FVAR(3)
 Fixed Sof: Cl2(0.5) Cl1(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C1S(0.5) H1SA(0.5)
 H1SB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C1S(H1SA,H1SB)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C21(H21), C20(H20), C24(H24), C19(H19), C18(H18),
 C25(H25), C13(H13), C12(H12), C11(H11), C2(H2), C3(H3), C34(H34), C30(H30),
 C4(H4), C31(H31), C33(H33), C32(H32), C40A(H40A), C39A(H39A), C38A(H38A),
 C37A(H37A), C36A(H36A), C40(H40), C39(H39), C38(H38), C37(H37), C36(H36)
5.c Fitted hexagon refined as free rotating group:
 C35A(C40A,C39A,C38A,C37A,C36A), C35(C40,C39,C38,C37,C36)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.66755(3) 0.66354(8) 0.48301(3) 0.02719(18) Uani 1 1 d . . . . .
F4 F 0.96022(9) 0.35674(18) 0.36279(8) 0.0397(4) Uani 1 1 d . . . . .
O2 O 0.91713(9) 0.4398(2) 0.51462(7) 0.0251(4) Uani 1 1 d . . . . .
F3 F 0.92101(11) 0.1125(2) 0.32967(8) 0.0474(5) Uani 1 1 d . . . . .
F2 F 0.97095(11) 0.1563(2) 0.43425(8) 0.0513(5) Uani 1 1 d . . . . .
F1 F 0.86298(11) 0.2583(2) 0.39093(12) 0.0642(6) Uani 1 1 d . . . . .
C14 C 0.85933(13) 0.7143(3) 0.66258(11) 0.0222(5) Uani 1 1 d . . . . .
C16 C 0.87403(11) 0.6178(3) 0.60899(11) 0.0202(5) Uani 1 1 d . . . . .
C27 C 0.89187(13) 0.3790(3) 0.67887(11) 0.0239(5) Uani 1 1 d . . . . .
H27 H 0.8764 0.4322 0.7125 0.029 Uiso 1 1 calc R . . . .
C28 C 0.89288(12) 0.4592(3) 0.62028(11) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.91512(12) 0.3728(3) 0.57172(11) 0.0228(5) Uani 1 1 d . . . . .
C17 C 0.87398(12) 0.6835(3) 0.54833(11) 0.0219(5) Uani 1 1 d . . . . .
C26 C 0.91288(14) 0.2269(3) 0.68673(12) 0.0277(5) Uani 1 1 d . . . . .
H26 H 0.9112 0.1739 0.7256 0.033 Uiso 1 1 calc R . . . .
C22 C 0.89623(12) 0.5895(3) 0.50188(11) 0.0226(5) Uani 1 1 d . . . . .
C21 C 0.89990(14) 0.6464(3) 0.44128(11) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.9139 0.5801 0.4105 0.032 Uiso 1 1 calc R . . . .
C20 C 0.88284(14) 0.7998(3) 0.42756(12) 0.0300(6) Uani 1 1 d . . . . .
H20 H 0.8856 0.8412 0.3868 0.036 Uiso 1 1 calc R . . . .
O1 O 0.7377(2) 0.6699(18) 0.6198(4) 0.029(3) Uani 0.51(3) 1 d . . P A 5
O1A O 0.7415(2) 0.7509(17) 0.6063(3) 0.023(2) Uani 0.49(3) 1 d . . P A 6
C24 C 0.93808(14) 0.2180(3) 0.58013(12) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.9539 0.1634 0.5471 0.034 Uiso 1 1 calc R . . . .
C19 C 0.86125(15) 0.8978(3) 0.47276(12) 0.0300(6) Uani 1 1 d . . . . .
H19 H 0.8501 1.0045 0.4623 0.036 Uiso 1 1 calc R . . . .
C18 C 0.85617(13) 0.8417(3) 0.53136(12) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.8406 0.9088 0.5610 0.031 Uiso 1 1 calc R . . . .
C25 C 0.93710(14) 0.1467(3) 0.63777(12) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.9530 0.0414 0.6448 0.037 Uiso 1 1 calc R . . . .
C13 C 0.91458(14) 0.7594(3) 0.71267(12) 0.0291(5) Uani 1 1 d . . . . .
H13 H 0.9618 0.7284 0.7126 0.035 Uiso 1 1 calc R . . . .
C12 C 0.90152(14) 0.8497(3) 0.76296(12) 0.0288(5) Uani 1 1 d . . . . .
H12 H 0.9399 0.8832 0.7964 0.035 Uiso 1 1 calc R . . . .
C11 C 0.83350(15) 0.8903(3) 0.76438(11) 0.0315(6) Uani 1 1 d . . . . .
H11 H 0.8250 0.9508 0.7993 0.038 Uiso 1 1 calc R . . . .
C2 C 0.55725(14) 0.7959(3) 0.53664(13) 0.0320(6) Uani 1 1 d . . . . .
H2 H 0.5251 0.7790 0.4964 0.038 Uiso 1 1 calc R . . . .
C1 C 0.62688(14) 0.7436(3) 0.54601(13) 0.0319(6) Uani 1 1 d . . . . .
C29 C 0.59069(16) 0.6573(4) 0.41401(12) 0.0363(6) Uani 1 1 d . . . . .
C3 C 0.53444(15) 0.8726(4) 0.58571(15) 0.0404(7) Uani 1 1 d . . . . .
H3 H 0.4866 0.9072 0.5790 0.049 Uiso 1 1 calc R . . . .
C15 C 0.79116(15) 0.7588(5) 0.66440(13) 0.0457(8) Uani 1 1 d . . . . .
B1 B 0.92839(18) 0.2207(4) 0.37924(15) 0.0321(7) Uani 1 1 d . . . . .
C34 C 0.5797(2) 0.7842(4) 0.37305(16) 0.0506(8) Uani 1 1 d . . . . .
H34 H 0.6099 0.8731 0.3820 0.061 Uiso 1 1 calc R . . . .
C30 C 0.54505(18) 0.5302(5) 0.39878(15) 0.0512(8) Uani 1 1 d . . . . .
H30 H 0.5515 0.4404 0.4259 0.061 Uiso 1 1 calc R . . . .
C6 C 0.67125(16) 0.7703(6) 0.60602(16) 0.0662(13) Uani 1 1 d . . . . .
C4 C 0.58059(17) 0.8992(6) 0.64394(18) 0.0665(12) Uani 1 1 d . . . . .
H4 H 0.5639 0.9517 0.6770 0.080 Uiso 1 1 calc R . . . .
C10 C 0.77685(17) 0.8447(6) 0.71589(16) 0.0678(13) Uani 1 1 d . . . . .
C31 C 0.4895(2) 0.5333(6) 0.34377(17) 0.0656(11) Uani 1 1 d . . . . .
H31 H 0.4584 0.4458 0.3348 0.079 Uiso 1 1 calc R . . . .
C33 C 0.5232(2) 0.7823(6) 0.31742(18) 0.0701(13) Uani 1 1 d . U . . .
H33 H 0.5160 0.8703 0.2894 0.084 Uiso 1 1 calc R . . . .
C32 C 0.4789(2) 0.6554(7) 0.30365(18) 0.0695(13) Uani 1 1 d . U . . .
H32 H 0.4414 0.6543 0.2662 0.083 Uiso 1 1 calc R . . . .
C5 C 0.65046(19) 0.8512(7) 0.65541(19) 0.0839(14) Uani 1 1 d . U . . .
C35A C 0.6768(3) 0.4579(4) 0.5147(3) 0.0263(17) Uani 0.482(5) 1 d . . P B 1
C40A C 0.6343(3) 0.3944(5) 0.5531(3) 0.0397(18) Uani 0.482(5) 1 d G . P B 1
H40A H 0.5975 0.4554 0.5638 0.048 Uiso 0.482(5) 1 calc R . P B 1
C39A C 0.6459(3) 0.2416(5) 0.5757(2) 0.054(2) Uani 0.482(5) 1 d G . P B 1
H39A H 0.6169 0.1983 0.6020 0.065 Uiso 0.482(5) 1 calc R . P B 1
C38A C 0.6998(3) 0.1523(4) 0.5600(3) 0.059(2) Uani 0.482(5) 1 d G . P B 1
H38A H 0.7077 0.0479 0.5755 0.070 Uiso 0.482(5) 1 calc R . P B 1
C37A C 0.7422(2) 0.2158(5) 0.5217(3) 0.054(2) Uani 0.482(5) 1 d G . P B 1
H37A H 0.7791 0.1548 0.5109 0.065 Uiso 0.482(5) 1 calc R . P B 1
C36A C 0.7307(2) 0.3686(5) 0.4990(2) 0.0357(15) Uani 0.482(5) 1 d G . P B 1
H36A H 0.7597 0.4120 0.4728 0.043 Uiso 0.482(5) 1 calc R . P B 1
C35 C 0.6818(3) 0.4562(3) 0.4939(2) 0.0294(17) Uani 0.518(5) 1 d . . P B 2
C40 C 0.6483(2) 0.3633(5) 0.53187(19) 0.0314(14) Uani 0.518(5) 1 d G . P B 2
H40 H 0.6207 0.4107 0.5585 0.038 Uiso 0.518(5) 1 calc R . P B 2
C39 C 0.6551(2) 0.2011(4) 0.53088(19) 0.0401(15) Uani 0.518(5) 1 d G . P B 2
H39 H 0.6322 0.1377 0.5568 0.048 Uiso 0.518(5) 1 calc R . P B 2
C38 C 0.6954(2) 0.1318(3) 0.4920(2) 0.0458(16) Uani 0.518(5) 1 d G . P B 2
H38 H 0.7000 0.0209 0.4913 0.055 Uiso 0.518(5) 1 calc R . P B 2
C37 C 0.7289(2) 0.2246(4) 0.4540(2) 0.0466(16) Uani 0.518(5) 1 d G . P B 2
H37 H 0.7564 0.1772 0.4274 0.056 Uiso 0.518(5) 1 calc R . P B 2
C36 C 0.7221(2) 0.3868(4) 0.4550(2) 0.0335(13) Uani 0.518(5) 1 d G . P B 2
H36 H 0.7450 0.4502 0.4291 0.040 Uiso 0.518(5) 1 calc R . P B 2
C7 C 0.6981(3) 0.8013(6) 0.7298(3) 0.0303(14) Uani 0.497(6) 1 d . . P C 3
C8 C 0.6902(3) 0.6421(8) 0.7614(3) 0.0378(15) Uani 0.497(6) 1 d . . P C 3
H8A H 0.7023 0.5576 0.7345 0.057 Uiso 0.497(6) 1 calc GR . P C 3
H8B H 0.6411 0.6291 0.7657 0.057 Uiso 0.497(6) 1 calc GR . P C 3
H8C H 0.7224 0.6381 0.8041 0.057 Uiso 0.497(6) 1 calc GR . P C 3
C9 C 0.6790(11) 0.931(3) 0.7697(8) 0.043(4) Uani 0.497(6) 1 d . . P C 3
H9A H 0.7104 0.9278 0.8127 0.065 Uiso 0.497(6) 1 calc GR . P C 3
H9B H 0.6296 0.9183 0.7733 0.065 Uiso 0.497(6) 1 calc GR . P C 3
H9C H 0.6844 1.0318 0.7493 0.065 Uiso 0.497(6) 1 calc GR . P C 3
C7A C 0.7054(3) 0.9451(6) 0.7093(2) 0.0289(13) Uani 0.503(6) 1 d . . P C 4
C8A C 0.7111(3) 1.1246(7) 0.7065(3) 0.0477(18) Uani 0.503(6) 1 d . . P C 4
H8AA H 0.7427 1.1628 0.7461 0.072 Uiso 0.503(6) 1 calc GR . P C 4
H8AB H 0.6639 1.1712 0.7021 0.072 Uiso 0.503(6) 1 calc GR . P C 4
H8AC H 0.7305 1.1544 0.6694 0.072 Uiso 0.503(6) 1 calc GR . P C 4
C9A C 0.6843(11) 0.900(3) 0.7735(9) 0.060(7) Uani 0.503(6) 1 d . . P C 4
H9AA H 0.6786 0.7863 0.7755 0.090 Uiso 0.503(6) 1 calc GR . P C 4
H9AB H 0.6395 0.9518 0.7755 0.090 Uiso 0.503(6) 1 calc GR . P C 4
H9AC H 0.7217 0.9346 0.8100 0.090 Uiso 0.503(6) 1 calc GR . P C 4
Cl2 Cl 0.64334(13) 0.3025(2) 0.84484(9) 0.0692(6) Uani 0.5 1 d . . P D -1
Cl1 Cl 0.70656(13) 0.4506(4) 0.72028(13) 0.0935(8) Uani 0.5 1 d . . P D -1
C2S C 0.7240(6) 0.374(3) 0.8463(6) 0.162(9) Uani 0.5 1 d . . P D -1
H2SA H 0.7320 0.4531 0.8811 0.194 Uiso 0.5 1 calc R . P D -1
H2SB H 0.7568 0.2861 0.8628 0.194 Uiso 0.5 1 calc R . P D -1
C1S C 0.7499(7) 0.436(2) 0.8011(8) 0.161(9) Uani 0.5 1 d . . P D -1
H1SA H 0.7949 0.3800 0.8017 0.193 Uiso 0.5 1 calc R . P D -1
H1SB H 0.7633 0.5447 0.8154 0.193 Uiso 0.5 1 calc R . P D -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
P1 C1 1.832(3) . ?
P1 C29 1.841(3) . ?
P1 C35A 1.873(3) . ?
P1 C35 1.797(3) . ?
F4 B1 1.394(3) . ?
O2 C23 1.353(3) . ?
O2 C22 1.348(3) . ?
F3 B1 1.386(4) . ?
F2 B1 1.386(4) . ?
F1 B1 1.378(4) . ?
C14 C16 1.486(3) . ?
C14 C13 1.384(3) . ?
C14 C15 1.378(4) . ?
C16 C28 1.407(3) . ?
C16 C17 1.409(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.428(3) . ?
C27 C26 1.358(4) . ?
C28 C23 1.413(3) . ?
C23 C24 1.391(4) . ?
C17 C22 1.413(3) . ?
C17 C18 1.419(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.412(4) . ?
C22 C21 1.396(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.407(4) . ?
O1 C15 1.450(7) . ?
O1 C6 1.516(10) . ?
O1A C15 1.387(5) . ?
O1A C6 1.364(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(3) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.365(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(4) . ?
C2 C3 1.386(4) . ?
C1 C6 1.390(4) . ?
C29 C34 1.376(4) . ?
C29 C30 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C15 C10 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.420(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(5) . ?
C6 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C10 C7 1.655(6) . ?
C10 C7A 1.602(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.333(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.370(7) . ?
C32 H32 0.9500 . ?
C5 C7 1.699(7) . ?
C5 C7A 1.593(6) . ?
C35A C40A 1.3900 . ?
C35A C36A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C7 C8 1.538(8) . ?
C7 C9 1.49(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7A C8A 1.537(8) . ?
C7A C9A 1.561(19) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
Cl2 C2S 1.665(16) . ?
Cl1 C1S 1.743(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.296(19) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C29 101.26(12) . . ?
C1 P1 C35A 96.10(17) . . ?
C29 P1 C35A 104.8(2) . . ?
C35 P1 C1 110.47(16) . . ?
C35 P1 C29 98.49(19) . . ?
C22 O2 C23 120.90(19) . . ?
C13 C14 C16 120.0(2) . . ?
C15 C14 C16 121.4(2) . . ?
C15 C14 C13 118.5(2) . . ?
C28 C16 C14 119.2(2) . . ?
C28 C16 C17 119.1(2) . . ?
C17 C16 C14 121.6(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C16 C28 C27 123.8(2) . . ?
C16 C28 C23 119.0(2) . . ?
C23 C28 C27 117.2(2) . . ?
O2 C23 C28 120.9(2) . . ?
O2 C23 C24 116.4(2) . . ?
C24 C23 C28 122.7(2) . . ?
C16 C17 C22 118.6(2) . . ?
C16 C17 C18 124.2(2) . . ?
C22 C17 C18 117.1(2) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
O2 C22 C17 121.3(2) . . ?
O2 C22 C21 116.1(2) . . ?
C21 C22 C17 122.5(2) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 H21 120.9 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C15 O1 C6 106.2(7) . . ?
C6 O1A C15 119.1(4) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 H24 121.1 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.1(2) . . ?
C10 C11 H11 119.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.3(3) . . ?
C2 C1 P1 125.1(2) . . ?
C2 C1 C6 117.2(2) . . ?
C6 C1 P1 117.3(2) . . ?
C34 C29 P1 117.8(3) . . ?
C34 C29 C30 117.7(3) . . ?
C30 C29 P1 124.4(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C14 C15 O1 112.4(3) . . ?
C14 C15 O1A 115.8(3) . . ?
C14 C15 C10 121.6(3) . . ?
O1A C15 C10 120.5(3) . . ?
C10 C15 O1 123.5(3) . . ?
F3 B1 F4 109.8(2) . . ?
F3 B1 F2 108.8(2) . . ?
F2 B1 F4 109.4(3) . . ?
F1 B1 F4 108.9(2) . . ?
F1 B1 F3 110.5(3) . . ?
F1 B1 F2 109.5(2) . . ?
C29 C34 H34 119.9 . . ?
C29 C34 C33 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
O1A C6 C1 113.1(3) . . ?
O1A C6 C5 120.7(4) . . ?
C1 C6 O1 114.0(3) . . ?
C1 C6 C5 123.7(3) . . ?
C5 C6 O1 120.6(4) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C11 C10 C15 118.2(3) . . ?
C11 C10 C7 122.3(3) . . ?
C11 C10 C7A 116.0(3) . . ?
C15 C10 C7 111.9(3) . . ?
C15 C10 C7A 121.9(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.6 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C6 C5 C7 113.2(4) . . ?
C6 C5 C7A 122.4(3) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C7 122.9(4) . . ?
C4 C5 C7A 116.5(4) . . ?
C40A C35A P1 123.8(2) . . ?
C40A C35A C36A 120.0 . . ?
C36A C35A P1 116.2(2) . . ?
C35A C40A H40A 120.0 . . ?
C35A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C40 C35 P1 123.9(2) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 P1 115.5(2) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C10 C7 C5 96.0(3) . . ?
C8 C7 C10 117.4(4) . . ?
C8 C7 C5 123.0(4) . . ?
C9 C7 C10 106.9(9) . . ?
C9 C7 C5 101.3(10) . . ?
C9 C7 C8 110.1(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C7A C10 102.5(3) . . ?
C8A C7A C10 117.9(5) . . ?
C8A C7A C5 121.0(5) . . ?
C8A C7A C9A 108.2(11) . . ?
C9A C7A C10 100.4(10) . . ?
C9A C7A C5 104.3(9) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Cl2 C2S H2SA 104.6 . . ?
Cl2 C2S H2SB 104.6 . . ?
H2SA C2S H2SB 105.7 . . ?
C1S C2S Cl2 130.6(10) . . ?
C1S C2S H2SA 104.6 . . ?
C1S C2S H2SB 104.6 . . ?
Cl1 C1S H1SA 105.9 . . ?
Cl1 C1S H1SB 105.9 . . ?
C2S C1S Cl1 125.8(9) . . ?
C2S C1S H1SA 105.9 . . ?
C2S C1S H1SB 105.9 . . ?
H1SA C1S H1SB 106.2 . . ?

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

data_4-B2F8
_database_code_depnum_ccdc_archive 'CCDC 2076540'
loop_
_audit_author_name
_audit_author_address
'Jiliang Zhou'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H38 Au O2 P S, 2(B F4)'
_chemical_formula_sum            'C44 H38 Au B2 F8 O2 P S'
_chemical_formula_weight         1032.36
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0811(17)
_cell_length_b                   27.755(4)
_cell_length_c                   13.1547(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.191(5)
_cell_angle_gamma                90
_cell_volume                     4054.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.13
_cell_measurement_theta_min      3.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.6068.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43083
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.132
_diffrn_reflns_theta_min         3.184
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7132
_reflns_number_total             8034
_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 V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.038
_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)+(0.0523P)²+12.4253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C24(H24), C30(H30), C27(H27), C20(H20),
 C32(H32), C26(H26), C36(H36), C34(H34), C33(H33), C11(H11), C25(H25), C13(H13),
  C31(H31), C2(H2), C12(H12), C37(H37), C3(H3), C4(H4), C40(H40), C38(H38),
 C39(H39)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.26188(2) 0.42298(2) 0.13159(2) 0.03424(8) Uani 1 1 d . . . . .
P1 P 0.18581(10) 0.35370(4) 0.16758(9) 0.0321(2) Uani 1 1 d . . . . .
S1 S 0.32561(11) 0.49215(4) 0.06901(9) 0.0382(2) Uani 1 1 d . . . . .
F3 F 0.5919(2) 0.35852(10) 0.1559(2) 0.0378(6) Uani 1 1 d . . . . .
F2 F 0.4359(3) 0.36449(11) -0.0116(2) 0.0442(7) Uani 1 1 d . . . . .
F4 F 0.5556(3) 0.42895(10) 0.0592(3) 0.0495(8) Uani 1 1 d . . . . .
F1 F 0.6296(3) 0.36396(12) 0.0014(2) 0.0483(7) Uani 1 1 d . . . . .
O1 O 0.2616(3) 0.37871(10) 0.4017(3) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.6838(3) 0.36795(11) 0.3939(2) 0.0309(6) Uani 1 1 d . . . . .
F7 F 0.9430(3) 0.44451(15) 0.7455(3) 0.0671(10) Uani 1 1 d . . . . .
F6 F 0.7451(4) 0.42854(17) 0.6977(5) 0.0834(14) Uani 1 1 d . . . . .
C23 C 0.6755(4) 0.33074(15) 0.4562(3) 0.0295(8) Uani 1 1 d . . . . .
C18 C 0.4552(4) 0.45337(14) 0.4041(3) 0.0269(8) Uani 1 1 d . . . . .
H18 H 0.3933 0.4563 0.4312 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4774(4) 0.49033(15) 0.3468(3) 0.0311(9) Uani 1 1 d . . . . .
H19 H 0.4315 0.5191 0.3348 0.037 Uiso 1 1 calc R . . . .
C29 C 0.2919(4) 0.30697(15) 0.2383(3) 0.0292(8) Uani 1 1 d . . . . .
C17 C 0.5246(4) 0.41014(15) 0.4236(3) 0.0263(8) Uani 1 1 d . . . . .
C14 C 0.4442(4) 0.37717(14) 0.5595(3) 0.0284(8) Uani 1 1 d . . . . .
C21 C 0.6356(4) 0.44456(16) 0.3193(4) 0.0323(9) Uani 1 1 d . . . . .
H21 H 0.6956 0.4416 0.2898 0.039 Uiso 1 1 calc R . . . .
C24 C 0.7521(4) 0.29200(18) 0.4675(4) 0.0366(10) Uani 1 1 d . . . . .
H24 H 0.8084 0.2926 0.4335 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6124(4) 0.40713(15) 0.3783(3) 0.0288(8) Uani 1 1 d . . . . .
C28 C 0.5926(4) 0.33141(15) 0.5072(3) 0.0282(8) Uani 1 1 d . . . . .
F5 F 0.8233(4) 0.4317(3) 0.5725(4) 0.128(3) Uani 1 1 d . . . . .
C15 C 0.3189(4) 0.38160(14) 0.5150(4) 0.0291(8) Uani 1 1 d . . . . .
C30 C 0.3974(4) 0.30342(17) 0.2190(4) 0.0361(10) Uani 1 1 d . . . . .
H30 H 0.4152 0.3268 0.1748 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5880(4) 0.29024(16) 0.5699(4) 0.0330(9) Uani 1 1 d . . . . .
H27 H 0.5329 0.2894 0.6052 0.040 Uiso 1 1 calc R . . . .
C20 C 0.5685(4) 0.48617(16) 0.3048(4) 0.0335(9) Uani 1 1 d . . . . .
H20 H 0.5837 0.5125 0.2660 0.040 Uiso 1 1 calc R . . . .
C32 C 0.4499(5) 0.23091(18) 0.3283(4) 0.0430(12) Uani 1 1 d . . . . .
H32 H 0.5037 0.2048 0.3587 0.052 Uiso 1 1 calc R . . . .
C16 C 0.5173(4) 0.37223(14) 0.4921(3) 0.0251(8) Uani 1 1 d . . . . .
C10 C 0.2551(5) 0.38769(15) 0.5828(4) 0.0385(11) Uani 1 1 d . . . . .
C26 C 0.6625(4) 0.25203(17) 0.5794(4) 0.0364(10) Uani 1 1 d . . . . .
H26 H 0.6584 0.2246 0.6208 0.044 Uiso 1 1 calc R . . . .
C36 C 0.0871(5) 0.27688(18) 0.0195(4) 0.0401(11) Uani 1 1 d . . . . .
H36 H 0.1320 0.2563 0.0792 0.048 Uiso 1 1 calc R . . . .
C1 C 0.0893(4) 0.36106(15) 0.2428(4) 0.0364(10) Uani 1 1 d . . . . .
C34 C 0.2663(4) 0.27241(16) 0.3024(4) 0.0342(9) Uani 1 1 d . . . . .
H34 H 0.1946 0.2748 0.3155 0.041 Uiso 1 1 calc R . . . .
C6 C 0.1382(4) 0.37374(15) 0.3550(4) 0.0352(10) Uani 1 1 d . . . . .
F8 F 0.8018(5) 0.49838(19) 0.6566(7) 0.129(3) Uani 1 1 d . . . . .
C33 C 0.3448(5) 0.23449(17) 0.3474(4) 0.0403(11) Uani 1 1 d . . . . .
H33 H 0.3270 0.2109 0.3911 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3220(6) 0.39038(17) 0.6961(5) 0.0465(13) Uani 1 1 d . . . . .
H11 H 0.2809 0.3954 0.7436 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7455(4) 0.25281(17) 0.5284(4) 0.0389(10) Uani 1 1 d . . . . .
H25 H 0.7973 0.2260 0.5362 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5079(5) 0.37922(16) 0.6743(4) 0.0371(10) Uani 1 1 d . . . . .
H13 H 0.5931 0.3760 0.7054 0.044 Uiso 1 1 calc R . . . .
C31 C 0.4761(5) 0.26531(19) 0.2649(4) 0.0427(11) Uani 1 1 d . . . . .
H31 H 0.5484 0.2629 0.2527 0.051 Uiso 1 1 calc R . . . .
C5 C 0.0667(4) 0.38069(16) 0.4153(5) 0.0428(12) Uani 1 1 d . . . . .
C2 C -0.0365(4) 0.35589(17) 0.1900(5) 0.0475(13) Uani 1 1 d . . . . .
H2 H -0.0722 0.3471 0.1142 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2849(5) 0.47920(17) -0.0775(4) 0.0399(10) Uani 1 1 d . . . . .
H41A H 0.3536 0.4858 -0.0986 0.048 Uiso 1 1 calc R . . . .
H41B H 0.2609 0.4450 -0.0939 0.048 Uiso 1 1 calc R . . . .
C35 C 0.0915(5) 0.32646(18) 0.0348(4) 0.0407(11) Uani 1 1 d . . . . .
C12 C 0.4464(6) 0.38599(17) 0.7425(4) 0.0445(12) Uani 1 1 d . . . . .
H12 H 0.4890 0.3876 0.8204 0.053 Uiso 1 1 calc R . . . .
C43 C 0.1086(5) 0.52076(19) -0.0694(5) 0.0452(12) Uani 1 1 d . . . . .
H43A H 0.0654 0.4910 -0.0648 0.054 Uiso 1 1 calc R . . . .
H43B H 0.0491 0.5470 -0.0997 0.054 Uiso 1 1 calc R . . . .
C44 C 0.2015(5) 0.53433(17) 0.0434(5) 0.0457(12) Uani 1 1 d . . . . .
H44A H 0.1679 0.5311 0.1006 0.055 Uiso 1 1 calc R . . . .
H44B H 0.2290 0.5679 0.0434 0.055 Uiso 1 1 calc R . . . .
C42 C 0.1785(5) 0.5128(2) -0.1407(4) 0.0447(11) Uani 1 1 d . . . . .
H42A H 0.2085 0.5439 -0.1565 0.054 Uiso 1 1 calc R . . . .
H42B H 0.1262 0.4979 -0.2118 0.054 Uiso 1 1 calc R . . . .
C37 C 0.0168(5) 0.2574(2) -0.0830(4) 0.0461(12) Uani 1 1 d . . . . .
H37 H 0.0146 0.2235 -0.0936 0.055 Uiso 1 1 calc R . . . .
C3 C -0.1084(4) 0.3637(2) 0.2487(6) 0.0592(18) Uani 1 1 d . . . . .
H3 H -0.1933 0.3605 0.2126 0.071 Uiso 1 1 calc R . . . .
C7 C 0.1211(5) 0.39483(17) 0.5375(5) 0.0442(12) Uani 1 1 d . . . . .
C8 C 0.0951(7) 0.44885(19) 0.5469(7) 0.0653(19) Uani 1 1 d . . . . .
H8A H 0.1318 0.4588 0.6246 0.098 Uiso 1 1 calc GR . . . .
H8B H 0.0079 0.4540 0.5185 0.098 Uiso 1 1 calc GR . . . .
H8C H 0.1291 0.4680 0.5036 0.098 Uiso 1 1 calc GR . . . .
C4 C -0.0579(5) 0.37579(19) 0.3572(6) 0.0517(15) Uani 1 1 d . . . . .
H4 H -0.1092 0.3812 0.3954 0.062 Uiso 1 1 calc R . . . .
C40 C 0.0241(6) 0.3564(2) -0.0536(5) 0.0584(16) Uani 1 1 d . . . . .
H40 H 0.0275 0.3904 -0.0443 0.070 Uiso 1 1 calc R . . . .
C38 C -0.0496(6) 0.2870(2) -0.1693(4) 0.0570(15) Uani 1 1 d . . . . .
H38 H -0.0970 0.2735 -0.2393 0.068 Uiso 1 1 calc R . . . .
B1 B 0.5525(5) 0.37913(18) 0.0511(4) 0.0315(10) Uani 1 1 d . . . . .
C9 C 0.0646(6) 0.3642(2) 0.6023(6) 0.0577(16) Uani 1 1 d . . . . .
H9A H 0.0842 0.3302 0.5983 0.087 Uiso 1 1 calc GR . . . .
H9B H -0.0230 0.3684 0.5699 0.087 Uiso 1 1 calc GR . . . .
H9C H 0.0966 0.3746 0.6797 0.087 Uiso 1 1 calc GR . . . .
B2 B 0.8276(5) 0.4513(2) 0.6666(5) 0.0447(13) Uani 1 1 d . . . . .
C39 C -0.0474(6) 0.3366(2) -0.1541(5) 0.068(2) Uani 1 1 d . . . . .
H39 H -0.0953 0.3568 -0.2133 0.081 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2602(11) . ?
Au1 S1 2.3356(11) . ?
P1 C29 1.803(4) . ?
P1 C1 1.813(5) . ?
P1 C35 1.831(5) . ?
S1 C41 1.828(5) . ?
S1 C44 1.826(6) . ?
F3 B1 1.393(6) . ?
F2 B1 1.384(6) . ?
F4 B1 1.386(6) . ?
F1 B1 1.397(6) . ?
O1 C15 1.376(5) . ?
O1 C6 1.377(5) . ?
O2 C23 1.346(5) . ?
O2 C22 1.352(5) . ?
F7 B2 1.385(7) . ?
F6 B2 1.371(7) . ?
C23 C24 1.388(6) . ?
C23 C28 1.407(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(6) . ?
C18 C17 1.428(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.417(6) . ?
C29 C30 1.397(6) . ?
C29 C34 1.391(6) . ?
C17 C22 1.409(6) . ?
C17 C16 1.411(6) . ?
C14 C15 1.398(6) . ?
C14 C16 1.482(6) . ?
C14 C13 1.401(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(6) . ?
C21 C20 1.380(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C28 C27 1.423(6) . ?
C28 C16 1.418(6) . ?
F5 B2 1.335(7) . ?
C15 C10 1.399(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.365(7) . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.392(8) . ?
C32 C31 1.383(8) . ?
C10 C11 1.389(8) . ?
C10 C7 1.503(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.409(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(7) . ?
C36 C37 1.390(7) . ?
C1 C6 1.401(7) . ?
C1 C2 1.408(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(6) . ?
C6 C5 1.398(7) . ?
F8 B2 1.337(8) . ?
C33 H33 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(9) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.385(7) . ?
C31 H31 0.9500 . ?
C5 C7 1.529(8) . ?
C5 C4 1.401(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.539(7) . ?
C35 C40 1.401(7) . ?
C12 H12 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.513(8) . ?
C43 C42 1.506(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.374(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(10) . ?
C7 C8 1.547(7) . ?
C7 C9 1.540(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.378(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C39 H39 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 S1 172.19(4) . . ?
C29 P1 Au1 117.05(15) . . ?
C29 P1 C1 106.2(2) . . ?
C29 P1 C35 104.1(2) . . ?
C1 P1 Au1 114.85(15) . . ?
C1 P1 C35 106.0(2) . . ?
C35 P1 Au1 107.64(16) . . ?
C41 S1 Au1 102.77(16) . . ?
C44 S1 Au1 103.39(18) . . ?
C44 S1 C41 94.1(2) . . ?
C15 O1 C6 118.9(3) . . ?
C23 O2 C22 120.9(3) . . ?
O2 C23 C24 116.9(4) . . ?
O2 C23 C28 121.1(4) . . ?
C24 C23 C28 121.9(4) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C30 C29 P1 118.1(3) . . ?
C34 C29 P1 121.8(3) . . ?
C34 C29 C30 119.9(4) . . ?
C22 C17 C18 117.4(4) . . ?
C22 C17 C16 118.2(4) . . ?
C16 C17 C18 124.2(4) . . ?
C15 C14 C16 124.1(4) . . ?
C15 C14 C13 119.5(4) . . ?
C13 C14 C16 116.4(4) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.7(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
O2 C22 C17 121.7(4) . . ?
O2 C22 C21 115.4(4) . . ?
C21 C22 C17 122.9(4) . . ?
C23 C28 C27 117.6(4) . . ?
C23 C28 C16 118.8(4) . . ?
C16 C28 C27 123.6(4) . . ?
O1 C15 C14 116.6(4) . . ?
O1 C15 C10 122.0(4) . . ?
C14 C15 C10 121.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C17 C16 C14 121.0(4) . . ?
C17 C16 C28 119.2(4) . . ?
C28 C16 C14 119.4(4) . . ?
C15 C10 C7 122.7(5) . . ?
C11 C10 C15 117.2(5) . . ?
C11 C10 C7 119.9(4) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C6 C1 P1 120.5(3) . . ?
C6 C1 C2 118.1(5) . . ?
C2 C1 P1 121.4(4) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
O1 C6 C1 115.4(4) . . ?
O1 C6 C5 122.3(5) . . ?
C5 C6 C1 122.3(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C6 C5 C7 121.8(4) . . ?
C6 C5 C4 116.7(6) . . ?
C4 C5 C7 121.5(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 120.0 . . ?
S1 C41 H41A 110.6 . . ?
S1 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 S1 105.7(3) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C36 C35 P1 121.4(4) . . ?
C36 C35 C40 119.4(5) . . ?
C40 C35 P1 119.1(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
C42 C43 C44 105.4(4) . . ?
S1 C44 H44A 110.7 . . ?
S1 C44 H44B 110.7 . . ?
C43 C44 S1 105.1(3) . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
C43 C42 C41 107.9(4) . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
C10 C7 C5 109.5(4) . . ?
C10 C7 C8 108.5(5) . . ?
C10 C7 C9 110.5(5) . . ?
C5 C7 C8 108.4(5) . . ?
C5 C7 C9 109.8(5) . . ?
C9 C7 C8 110.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.6(5) . . ?
C3 C4 H4 118.7 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
F3 B1 F1 108.0(4) . . ?
F2 B1 F3 109.9(4) . . ?
F2 B1 F4 109.2(4) . . ?
F2 B1 F1 110.0(4) . . ?
F4 B1 F3 110.2(4) . . ?
F4 B1 F1 109.5(4) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F6 B2 F7 110.4(5) . . ?
F5 B2 F7 107.4(5) . . ?
F5 B2 F6 108.7(6) . . ?
F5 B2 F8 112.6(7) . . ?
F8 B2 F7 109.5(6) . . ?
F8 B2 F6 108.2(5) . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?

_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_3-BF4
_database_code_depnum_ccdc_archive 'CCDC 2076539'
loop_
_audit_author_name
_audit_author_address
'Jiliang Zhou'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 Au Cl O2 P, B F4, C7 H8'
_chemical_formula_sum            'C47 H38 Au B Cl F4 O2 P'
_chemical_formula_weight         984.97
_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'
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                   9.1127(9)
_cell_length_b                   12.1329(12)
_cell_length_c                   19.0254(19)
_cell_angle_alpha                72.006(3)
_cell_angle_beta                 88.804(4)
_cell_angle_gamma                77.425(4)
_cell_volume                     1950.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.6867.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0252
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65419
_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         27.102
_diffrn_reflns_theta_min         2.254
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8186
_reflns_number_total             8608
_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, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8608
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.046
_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)+(0.0178P)²+1.6555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14S-C8S \\sim C14S-C12S
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C5S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Fixed Sof: C1S(0.5) H1S(0.5) C2S(0.5) H2S(0.5) C3S(0.5) C4S(0.5) H4S(0.5)
 C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C13S(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C7S(0.5) C8S(0.5) H8S(0.5) C9S(0.5) H9S(0.5) C10S(0.5) H10S(0.5) C11S(0.5)
 H11S(0.5) C12S(0.5) H12S(0.5) C14S(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C20(H20), C4(H4), C19(H19), C21(H21), C36(H36), C18(H18), C3(H3),
 C12(H12), C30(H30), C34(H34), C26(H26), C27(H27), C13(H13), C31(H31), C38(H38),
  C39(H39), C25(H25), C11(H11), C33(H33), C40(H40), C24(H24), C37(H37),
 C32(H32), C1S(H1S), C2S(H2S), C4S(H4S), C5S(H5S), C6S(H6S), C8S(H8S), C9S(H9S),
  C10S(H10S), C11S(H11S), C12S(H12S)
5.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C7S(C8S,C9S,C10S,C11S,C12S)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C13S(H13A,H13B,H13C), C14S(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 1.2917(2) 0.02553(18) 0.33425(11) 0.0138(4) Uani 1 1 d . . . . .
C1 C 1.2407(2) 0.06852(18) 0.39291(11) 0.0142(4) Uani 1 1 d . . . . .
C2 C 1.3042(2) 0.00402(19) 0.46376(12) 0.0172(4) Uani 1 1 d . . . . .
H2 H 1.2733 0.0317 0.5045 0.021 Uiso 1 1 calc R . . . .
C20 C 0.6937(2) 0.2233(2) 0.16225(12) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.5943 0.2112 0.1697 0.023 Uiso 1 1 calc R . . . .
C4 C 1.4590(3) -0.14134(19) 0.41596(12) 0.0185(4) Uani 1 1 d . . . . .
H4 H 1.5323 -0.2136 0.4246 0.022 Uiso 1 1 calc R . . . .
C19 C 0.8145(3) 0.12464(19) 0.16870(12) 0.0186(4) Uani 1 1 d . . . . .
H19 H 0.7948 0.0477 0.1788 0.022 Uiso 1 1 calc R . . . .
C21 C 0.7179(2) 0.33594(19) 0.14539(12) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.6368 0.4022 0.1412 0.022 Uiso 1 1 calc R . . . .
C15 C 1.3072(2) 0.08331(18) 0.20401(11) 0.0129(4) Uani 1 1 d . . . . .
C5 C 1.4000(2) -0.07828(18) 0.34393(11) 0.0151(4) Uani 1 1 d . . . . .
C36 C 1.2855(3) 0.3265(2) 0.30394(13) 0.0252(5) Uani 1 1 d . . . . .
H36 H 1.3616 0.2563 0.3233 0.030 Uiso 1 1 calc R . . . .
C29 C 1.0672(2) 0.22476(18) 0.46737(11) 0.0156(4) Uani 1 1 d . . . . .
C14 C 1.2673(2) 0.17767(17) 0.13803(11) 0.0131(4) Uani 1 1 d . . . . .
C18 C 0.9585(2) 0.13866(18) 0.16060(11) 0.0160(4) Uani 1 1 d . . . . .
H18 H 1.0387 0.0712 0.1663 0.019 Uiso 1 1 calc R . . . .
C3 C 1.4124(3) -0.1004(2) 0.47486(12) 0.0194(4) Uani 1 1 d . . . . .
H3 H 1.4548 -0.1442 0.5232 0.023 Uiso 1 1 calc R . . . .
C35 C 1.1358(3) 0.3248(2) 0.31665(11) 0.0196(4) Uani 1 1 d . . . . .
C12 C 1.4693(2) 0.07820(19) 0.07989(12) 0.0172(4) Uani 1 1 d . . . . .
H12 H 1.5272 0.0769 0.0379 0.021 Uiso 1 1 calc R . . . .
C16 C 1.1351(2) 0.27675(18) 0.12997(11) 0.0131(4) Uani 1 1 d . . . . .
C30 C 1.1332(3) 0.3090(2) 0.48202(13) 0.0222(5) Uani 1 1 d . . . . .
H30 H 1.1898 0.3525 0.4456 0.027 Uiso 1 1 calc R . . . .
C34 C 0.9861(3) 0.1607(2) 0.52194(13) 0.0222(5) Uani 1 1 d . . . . .
H34 H 0.9398 0.1035 0.5122 0.027 Uiso 1 1 calc R . . . .
C28 C 1.1493(2) 0.39661(18) 0.10211(11) 0.0139(4) Uani 1 1 d . . . . .
C26 C 1.2879(3) 0.55009(19) 0.05138(12) 0.0185(4) Uani 1 1 d . . . . .
H26 H 1.3801 0.5729 0.0369 0.022 Uiso 1 1 calc R . . . .
C27 C 1.2867(2) 0.43266(19) 0.08169(11) 0.0166(4) Uani 1 1 d . . . . .
H27 H 1.3784 0.3745 0.0892 0.020 Uiso 1 1 calc R . . . .
C22 C 0.8651(2) 0.35042(18) 0.13455(11) 0.0152(4) Uani 1 1 d . . . . .
C13 C 1.3510(2) 0.17363(18) 0.07584(12) 0.0161(4) Uani 1 1 d . . . . .
H13 H 1.3263 0.2368 0.0307 0.019 Uiso 1 1 calc R . . . .
C7 C 1.4429(2) -0.12280(18) 0.27793(12) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.9903(2) 0.25406(18) 0.14363(11) 0.0133(4) Uani 1 1 d . . . . .
C31 C 1.1161(3) 0.3296(2) 0.55003(13) 0.0266(5) Uani 1 1 d . . . . .
H31 H 1.1595 0.3884 0.5595 0.032 Uiso 1 1 calc R . . . .
C9 C 1.6036(3) -0.1990(2) 0.28835(13) 0.0262(5) Uani 1 1 d . . . . .
H9A H 1.6743 -0.1522 0.2951 0.039 Uiso 1 1 calc GR . . . .
H9B H 1.6283 -0.2243 0.2445 0.039 Uiso 1 1 calc GR . . . .
H9C H 1.6109 -0.2691 0.3321 0.039 Uiso 1 1 calc GR . . . .
C38 C 1.2127(4) 0.5342(2) 0.23547(13) 0.0365(7) Uani 1 1 d . . . . .
H38 H 1.2393 0.6065 0.2085 0.044 Uiso 1 1 calc R . . . .
C39 C 1.0626(4) 0.5319(2) 0.24741(14) 0.0346(6) Uani 1 1 d . . . . .
H39 H 0.9867 0.6022 0.2279 0.041 Uiso 1 1 calc R . . . .
C25 C 1.1537(3) 0.63786(19) 0.04136(12) 0.0192(4) Uani 1 1 d . . . . .
H25 H 1.1567 0.7191 0.0196 0.023 Uiso 1 1 calc R . . . .
C10 C 1.4223(2) -0.01550(18) 0.20830(11) 0.0136(4) Uani 1 1 d . . . . .
C11 C 1.5034(2) -0.01574(19) 0.14536(12) 0.0171(4) Uani 1 1 d . . . . .
H11 H 1.5838 -0.0815 0.1473 0.020 Uiso 1 1 calc R . . . .
C23 C 1.0178(2) 0.48790(18) 0.09238(11) 0.0152(4) Uani 1 1 d . . . . .
C33 C 0.9725(3) 0.1798(2) 0.59009(13) 0.0263(5) Uani 1 1 d . . . . .
H33 H 0.9191 0.1344 0.6273 0.032 Uiso 1 1 calc R . . . .
C40 C 1.0231(3) 0.4266(2) 0.28798(13) 0.0248(5) Uani 1 1 d . . . . .
H40 H 0.9204 0.4242 0.2960 0.030 Uiso 1 1 calc R . . . .
C24 C 1.0189(3) 0.60850(18) 0.06237(12) 0.0180(4) Uani 1 1 d . . . . .
H24 H 0.9291 0.6681 0.0567 0.022 Uiso 1 1 calc R . . . .
C37 C 1.3234(3) 0.4322(3) 0.26242(14) 0.0346(6) Uani 1 1 d . . . . .
H37 H 1.4257 0.4338 0.2527 0.042 Uiso 1 1 calc R . . . .
C32 C 1.0364(3) 0.2649(2) 0.60408(13) 0.0263(5) Uani 1 1 d . . . . .
H32 H 1.0257 0.2790 0.6506 0.032 Uiso 1 1 calc R . . . .
C8 C 1.3311(3) -0.1978(2) 0.26970(13) 0.0234(5) Uani 1 1 d . . . . .
H8A H 1.3358 -0.2644 0.3152 0.035 Uiso 1 1 calc GR . . . .
H8B H 1.3579 -0.2284 0.2280 0.035 Uiso 1 1 calc GR . . . .
H8C H 1.2288 -0.1481 0.2606 0.035 Uiso 1 1 calc GR . . . .
Au1 Au 0.86829(2) 0.15281(2) 0.35155(2) 0.01575(3) Uani 1 1 d . . . . .
B1 B 0.5776(3) 0.6700(2) 0.12093(15) 0.0212(5) Uani 1 1 d . . . . .
Cl1 Cl 0.64879(6) 0.09959(6) 0.33529(3) 0.02709(13) Uani 1 1 d . . . . .
P1 P 1.08202(6) 0.19481(5) 0.37896(3) 0.01408(10) Uani 1 1 d . . . . .
F4 F 0.59773(15) 0.61768(11) 0.06432(7) 0.0214(3) Uani 1 1 d . . . . .
F3 F 0.69266(17) 0.72951(13) 0.12030(9) 0.0308(3) Uani 1 1 d . . . . .
O2 O 0.88244(17) 0.46358(12) 0.11146(8) 0.0165(3) Uani 1 1 d . . . . .
O1 O 1.22473(16) 0.09327(12) 0.26459(8) 0.0142(3) Uani 1 1 d . . . . .
F1 F 0.43924(18) 0.75023(15) 0.10824(10) 0.0419(4) Uani 1 1 d . . . . .
F2 F 0.5822(2) 0.58312(14) 0.18840(8) 0.0407(4) Uani 1 1 d . . . . .
C1S C 1.1284(10) -0.0209(5) 0.0352(4) 0.027(2) Uani 0.5 1 d . . P A -1
H1S H 1.2181 -0.0452 0.0658 0.033 Uiso 0.5 1 calc R . P A -1
C2S C 1.1216(10) 0.0617(6) -0.0348(4) 0.0329(18) Uani 0.5 1 d G . P A -1
H2S H 1.2067 0.0938 -0.0520 0.039 Uiso 0.5 1 calc R . P A -1
C3S C 0.9904(11) 0.0972(6) -0.0795(4) 0.0285(19) Uani 0.5 1 d G . P A -1
C4S C 0.8659(10) 0.0502(6) -0.0543(5) 0.031(2) Uani 0.5 1 d G . P A -1
H4S H 0.7762 0.0745 -0.0849 0.038 Uiso 0.5 1 calc R . P A -1
C5S C 0.8727(10) -0.0324(6) 0.0157(5) 0.0229(17) Uani 0.5 1 d G U P A -1
H5S H 0.7876 -0.0645 0.0329 0.027 Uiso 0.5 1 calc R . P A -1
C6S C 1.0039(10) -0.0679(5) 0.0604(4) 0.0278(19) Uani 0.5 1 d G . P A -1
H6S H 1.0085 -0.1243 0.1083 0.033 Uiso 0.5 1 calc R . P A -1
C13S C 0.9904(6) 0.1557(4) -0.1361(3) 0.0258(11) Uani 0.5 1 d . . P A -1
H13A H 1.0720 0.1979 -0.1401 0.039 Uiso 0.5 1 calc GR . P A -1
H13B H 0.8937 0.2134 -0.1489 0.039 Uiso 0.5 1 calc GR . P A -1
H13C H 1.0054 0.1083 -0.1701 0.039 Uiso 0.5 1 calc GR . P A -1
C7S C 1.4467(4) 0.5322(4) 0.54186(19) 0.0294(13) Uani 0.5 1 d . . P B -2
C8S C 1.5988(4) 0.4772(4) 0.5510(2) 0.031(2) Uani 0.5 1 d DG . P B -2
H8S H 1.6550 0.4707 0.5941 0.037 Uiso 0.5 1 calc R . P B -2
C9S C 1.6685(5) 0.4316(4) 0.4971(3) 0.053(3) Uani 0.5 1 d G . P B -2
H9S H 1.7724 0.3940 0.5034 0.064 Uiso 0.5 1 calc R . P B -2
C10S C 1.5861(7) 0.4410(5) 0.4340(3) 0.058(3) Uani 0.5 1 d G . P B -2
H10S H 1.6338 0.4099 0.3972 0.069 Uiso 0.5 1 calc R . P B -2
C11S C 1.4340(7) 0.4961(5) 0.4249(2) 0.050(3) Uani 0.5 1 d G . P B -2
H11S H 1.3778 0.5025 0.3817 0.061 Uiso 0.5 1 calc R . P B -2
C12S C 1.3643(5) 0.5417(4) 0.4788(2) 0.034(3) Uani 0.5 1 d DG . P B -2
H12S H 1.2604 0.5793 0.4725 0.041 Uiso 0.5 1 calc R . P B -2
C14S C 1.3709(7) 0.5792(7) 0.6006(4) 0.060(2) Uani 0.5 1 d D . P B -2
H14A H 1.3807 0.5143 0.6474 0.090 Uiso 0.5 1 calc GR . P B -2
H14B H 1.2641 0.6131 0.5860 0.090 Uiso 0.5 1 calc GR . P B -2
H14C H 1.4184 0.6410 0.6068 0.090 Uiso 0.5 1 calc GR . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 C1 1.402(3) . ?
C6 C5 1.385(3) . ?
C6 O1 1.395(2) . ?
C1 C2 1.396(3) . ?
C1 P1 1.819(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.414(3) . ?
C20 C21 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C3 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.359(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C15 C14 1.403(3) . ?
C15 C10 1.392(3) . ?
C15 O1 1.385(2) . ?
C5 C7 1.526(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C36 C37 1.394(3) . ?
C29 C30 1.391(3) . ?
C29 C34 1.396(3) . ?
C29 P1 1.824(2) . ?
C14 C16 1.477(3) . ?
C14 C13 1.402(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.429(3) . ?
C3 H3 0.9500 . ?
C35 C40 1.390(3) . ?
C35 P1 1.814(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C12 C11 1.390(3) . ?
C16 C28 1.420(3) . ?
C16 C17 1.409(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(3) . ?
C28 C27 1.422(3) . ?
C28 C23 1.415(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(3) . ?
C26 C25 1.408(3) . ?
C27 H27 0.9500 . ?
C22 C17 1.414(3) . ?
C22 O2 1.350(2) . ?
C13 H13 0.9500 . ?
C7 C9 1.532(3) . ?
C7 C10 1.524(3) . ?
C7 C8 1.545(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C38 C37 1.378(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.370(3) . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C23 C24 1.399(3) . ?
C23 O2 1.347(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(4) . ?
C40 H40 0.9500 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C32 H32 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Au1 Cl1 2.2858(6) . ?
Au1 P1 2.2280(6) . ?
B1 F4 1.400(3) . ?
B1 F3 1.395(3) . ?
B1 F1 1.389(3) . ?
B1 F2 1.381(3) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S H2S 0.9500 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S C13S 1.091(9) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S C14S 1.496(8) . ?
C8S H8S 0.9500 . ?
C8S C9S 1.3900 . ?
C9S H9S 0.9500 . ?
C9S C10S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.3900 . ?
C12S H12S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 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
C5 C6 C1 122.87(19) . . ?
C5 C6 O1 121.35(18) . . ?
O1 C6 C1 115.77(18) . . ?
C6 C1 P1 120.91(15) . . ?
C2 C1 C6 118.04(19) . . ?
C2 C1 P1 120.69(16) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(2) . . ?
C22 C21 H21 121.0 . . ?
C10 C15 C14 121.98(19) . . ?
O1 C15 C14 116.26(18) . . ?
O1 C15 C10 121.76(18) . . ?
C6 C5 C4 117.30(19) . . ?
C6 C5 C7 119.63(18) . . ?
C4 C5 C7 122.96(19) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 P1 122.41(17) . . ?
C34 C29 P1 118.43(16) . . ?
C15 C14 C16 122.84(18) . . ?
C13 C14 C15 118.36(19) . . ?
C13 C14 C16 118.67(18) . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C36 C35 C40 120.9(2) . . ?
C36 C35 P1 121.08(18) . . ?
C40 C35 P1 117.69(18) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C28 C16 C14 120.76(18) . . ?
C17 C16 C14 120.39(18) . . ?
C17 C16 C28 118.61(18) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C16 C28 C27 124.78(19) . . ?
C23 C28 C16 118.34(19) . . ?
C23 C28 C27 116.87(19) . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C21 C22 C17 123.04(19) . . ?
O2 C22 C21 116.06(18) . . ?
O2 C22 C17 120.84(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.38(19) . . ?
C12 C13 H13 119.8 . . ?
C5 C7 C9 111.58(18) . . ?
C5 C7 C8 108.23(18) . . ?
C9 C7 C8 109.40(19) . . ?
C10 C7 C5 108.29(17) . . ?
C10 C7 C9 111.90(18) . . ?
C10 C7 C8 107.27(17) . . ?
C16 C17 C18 123.82(19) . . ?
C16 C17 C22 119.38(18) . . ?
C22 C17 C18 116.59(19) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(2) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.3 . . ?
C15 C10 C7 118.88(18) . . ?
C15 C10 C11 117.80(19) . . ?
C11 C10 C7 122.99(18) . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C24 C23 C28 122.7(2) . . ?
O2 C23 C28 121.67(18) . . ?
O2 C23 C24 115.60(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C35 C40 C39 119.2(3) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 Au1 Cl1 174.446(19) . . ?
F3 B1 F4 108.85(19) . . ?
F1 B1 F4 108.7(2) . . ?
F1 B1 F3 109.7(2) . . ?
F2 B1 F4 109.69(19) . . ?
F2 B1 F3 109.7(2) . . ?
F2 B1 F1 110.1(2) . . ?
C1 P1 C29 105.07(10) . . ?
C1 P1 Au1 111.82(7) . . ?
C29 P1 Au1 109.09(7) . . ?
C35 P1 C1 108.24(10) . . ?
C35 P1 C29 103.76(10) . . ?
C35 P1 Au1 117.85(8) . . ?
C23 O2 C22 120.82(17) . . ?
C15 O1 C6 116.77(16) . . ?
C2S C1S H1S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C13S C3S C2S 119.0(6) . . ?
C13S C3S C4S 120.8(6) . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C3S C13S H13A 109.5 . . ?
C3S C13S H13B 109.5 . . ?
C3S C13S H13C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S C14S 120.00(8) . . ?
C12S C7S C14S 119.99(8) . . ?
C7S C8S H8S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C14S H14A 109.5 . . ?
C7S C14S H14B 109.5 . . ?
C7S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?

_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_5-BF4
_database_code_depnum_ccdc_archive 'CCDC 2076541'
loop_
_audit_author_name
_audit_author_address
'Jiliang Zhou'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C40 H31 Au B F3 O3 P, 0.53(C6 H4 F2), 0.47(C6 H14), B F4'
_chemical_formula_sum            'C46 H39.70 Au B2 F8.06 O3 P'
_chemical_formula_weight         1043.17
_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'
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      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                   30.170(3)
_cell_length_b                   10.7619(10)
_cell_length_c                   25.281(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.643(4)
_cell_angle_gamma                90
_cell_volume                     8135.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.736
_exptl_absorpt_correction_T_max  0.4935
_exptl_absorpt_correction_T_min  0.3155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.6393.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4130
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            117359
_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         28.699
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      110.0
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8948
_reflns_number_total             10526
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10526
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.227
_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)+(0.0385P)²+95.0255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 B1-H3
 1.941327 with sigma of 0.02
 Au1-H3
 2.68079 with sigma of 0.02
 C7S-C8S \\sim C8S-C9S
 with sigma of 0.005
 C9S-C10S \\sim C8S-C9S
 with sigma of 0.005
 C9S-C10S \\sim C10S-C11S
 with sigma of 0.005
 C10S-C11S \\sim C11S-C12S
 with sigma of 0.005
 C1S-F1S \\sim C2S-F2S
 with sigma of 0.005
 C6S-F1S \\sim C3S-F2S
 with sigma of 0.005
3. Restrained planarity
 F1S, F2S, C1S, C2S, C3S, C4S, C5S, C6S
 with sigma of 0.1
4. Rigid bond restraints
 F1S, F2S, C1S, C2S, C3S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F4, F5, F6, F7, B2
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C7S, C8S, C9S, C10S, C11S, C12S
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5. Uiso/Uaniso restraints and constraints
F1S \\sim F2S \\sim C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
F4 \\sim F5 \\sim F6 \\sim F7 \\sim B2: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C7S \\sim C8S \\sim C9S \\sim C10S \\sim C11S \\sim C12S: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: F1S(0.53) F2S(0.53) C1S(0.53) C2S(0.53) C3S(0.53) H3S(0.53)
 C4S(0.53) H4S(0.53) C5S(0.53) H5S(0.53) C6S(0.53) H6S(0.53) C7S(0.47)
 H7SA(0.47) H7SB(0.47) H7SC(0.47) C8S(0.47) H8SA(0.47) H8SB(0.47) C9S(0.47)
 H9SA(0.47) H9SB(0.47) C10S(0.47) H10A(0.47) H10B(0.47) C11S(0.47) H11A(0.47)
 H11B(0.47) C12S(0.47) H12A(0.47) H12B(0.47) H12C(0.47)
7.a Secondary CH2 refined with riding coordinates:
 C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10A,H10B), C11S(H11A,H11B)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C34(H34), C3(H3A), C2(H2), C4(H4), C11(H11), C18(H18), C27(H27),
 C19(H19), C12(H12), C33(H33), C31(H31), C36(H36), C39(H39), C38(H38), C37(H37),
  C30(H30), C26(H26), C20(H20), C21(H21), C25(H25), C24(H24), C40(H40),
 C32(H32), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
7.c Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7S(H7SA,H7SB,H7SC), C12S(H12A,H12B,H12C)
;
_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 0.39179(2) 0.48028(2) 0.51855(2) 0.02517(7) Uani 1 1 d D . . . .
P1 P 0.43460(4) 0.52429(12) 0.59351(5) 0.0200(2) Uani 1 1 d . . . . .
F1 F 0.36225(13) 0.2422(4) 0.40333(16) 0.0509(10) Uani 1 1 d . . . . .
F2 F 0.33404(12) 0.2539(3) 0.48234(13) 0.0371(8) Uani 1 1 d . . . . .
F3 F 0.29431(11) 0.3285(3) 0.40632(14) 0.0377(8) Uani 1 1 d . . . . .
O1 O 0.38540(10) 0.7606(3) 0.58198(13) 0.0172(6) Uani 1 1 d . . . . .
O2 O 0.26213(14) 0.5002(4) 0.65245(17) 0.0364(10) Uani 1 1 d . . . . .
O3 O 0.35683(15) 0.4351(4) 0.44580(16) 0.0367(10) Uani 1 1 d D . . . .
H3 H 0.354(2) 0.479(3) 0.4167(9) 0.055 Uiso 1 1 d DR . . . .
C6 C 0.43054(15) 0.7802(4) 0.57944(18) 0.0180(9) Uani 1 1 d . . . . .
C1 C 0.45856(14) 0.6773(4) 0.58995(18) 0.0177(9) Uani 1 1 d . . . . .
C14 C 0.32272(15) 0.8437(4) 0.61781(18) 0.0182(9) Uani 1 1 d . . . . .
C5 C 0.44617(15) 0.8959(4) 0.56655(19) 0.0188(9) Uani 1 1 d . . . . .
C15 C 0.36095(14) 0.8643(4) 0.59267(18) 0.0179(9) Uani 1 1 d . . . . .
C16 C 0.30589(14) 0.7190(5) 0.62965(19) 0.0204(9) Uani 1 1 d . . . . .
C13 C 0.29809(16) 0.9464(5) 0.63060(19) 0.0226(10) Uani 1 1 d . . . . .
H13 H 0.2726 0.9348 0.6484 0.027 Uiso 1 1 calc R . . . .
C34 C 0.49985(17) 0.3796(5) 0.5572(2) 0.0265(11) Uani 1 1 d . . . . .
H34 H 0.4873 0.4083 0.5229 0.032 Uiso 1 1 calc R . . . .
C3 C 0.52109(17) 0.8111(5) 0.5802(2) 0.0305(12) Uani 1 1 d . . . . .
H3A H 0.5524 0.8229 0.5816 0.037 Uiso 1 1 calc R . . . .
C8 C 0.39441(17) 0.9666(5) 0.4872(2) 0.0245(10) Uani 1 1 d . . . . .
H8A H 0.4193 0.9672 0.4660 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.3725 1.0298 0.4735 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.3802 0.8845 0.4848 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.50445(15) 0.6948(5) 0.5902(2) 0.0242(10) Uani 1 1 d . . . . .
H2 H 0.5243 0.6266 0.5973 0.029 Uiso 1 1 calc R . . . .
C9 C 0.43236(18) 1.1255(5) 0.5504(2) 0.0282(11) Uani 1 1 d . . . . .
H9A H 0.4433 1.1449 0.5877 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.4094 1.1860 0.5366 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.4572 1.1294 0.5292 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.37313(15) 0.9826(5) 0.57872(19) 0.0195(9) Uani 1 1 d . . . . .
C7 C 0.41236(16) 0.9955(4) 0.5468(2) 0.0206(9) Uani 1 1 d . . . . .
C4 C 0.49236(16) 0.9102(5) 0.5683(2) 0.0265(11) Uani 1 1 d . . . . .
H4 H 0.5042 0.9893 0.5612 0.032 Uiso 1 1 calc R . . . .
C11 C 0.34732(16) 1.0832(4) 0.5913(2) 0.0225(10) Uani 1 1 d . . . . .
H11 H 0.3551 1.1649 0.5818 0.027 Uiso 1 1 calc R . . . .
C18 C 0.29322(16) 0.6544(5) 0.5340(2) 0.0271(11) Uani 1 1 d . . . . .
H18 H 0.3068 0.7280 0.5230 0.032 Uiso 1 1 calc R . . . .
C22 C 0.26898(18) 0.5249(6) 0.6019(2) 0.0320(11) Uani 1 1 d . . . . .
C28 C 0.29997(16) 0.6885(5) 0.6826(2) 0.0231(10) Uani 1 1 d . . . . .
C27 C 0.31581(17) 0.7632(5) 0.7277(2) 0.0273(11) Uani 1 1 d . . . . .
H27 H 0.3324 0.8367 0.7233 0.033 Uiso 1 1 calc R . . . .
C19 C 0.27636(18) 0.5693(6) 0.4965(2) 0.0348(13) Uani 1 1 d . . . . .
H19 H 0.2784 0.5842 0.4599 0.042 Uiso 1 1 calc R . . . .
C12 C 0.31045(16) 1.0644(5) 0.6177(2) 0.0247(10) Uani 1 1 d . . . . .
H12 H 0.2935 1.1337 0.6269 0.030 Uiso 1 1 calc R . . . .
C33 C 0.53623(17) 0.2987(5) 0.5620(3) 0.0335(13) Uani 1 1 d . . . . .
H33 H 0.5489 0.2738 0.5312 0.040 Uiso 1 1 calc R . . . .
C29 C 0.48172(16) 0.4188(4) 0.6024(2) 0.0235(10) Uani 1 1 d . . . . .
C35 C 0.40994(19) 0.5135(6) 0.6543(2) 0.0352(13) Uani 1 1 d . . . . .
C17 C 0.29078(15) 0.6349(5) 0.5888(2) 0.0234(10) Uani 1 1 d . . . . .
C31 C 0.5354(2) 0.2917(7) 0.6565(3) 0.0529(19) Uani 1 1 d . . . . .
H31 H 0.5472 0.2605 0.6906 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3774(2) 0.4200(6) 0.6573(3) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.3663 0.3729 0.6266 0.063 Uiso 1 1 calc R . . . .
C39 C 0.4104(3) 0.5596(11) 0.7474(3) 0.082(4) Uani 1 1 d . . . . .
H39 H 0.4211 0.6061 0.7784 0.099 Uiso 1 1 calc R . . . .
C38 C 0.3787(4) 0.4653(13) 0.7498(5) 0.100(5) Uani 1 1 d . . . . .
H38 H 0.3685 0.4475 0.7829 0.120 Uiso 1 1 calc R . . . .
C37 C 0.3621(3) 0.3983(10) 0.7057(5) 0.084(4) Uani 1 1 d . . . . .
H37 H 0.3399 0.3366 0.7083 0.101 Uiso 1 1 calc R . . . .
C30 C 0.4998(2) 0.3739(6) 0.6517(3) 0.0410(15) Uani 1 1 d . . . . .
H30 H 0.4878 0.3997 0.6828 0.049 Uiso 1 1 calc R . . . .
C26 C 0.3070(2) 0.7287(6) 0.7773(2) 0.0346(13) Uani 1 1 d . . . . .
H26 H 0.3173 0.7792 0.8072 0.042 Uiso 1 1 calc R . . . .
C20 C 0.2560(2) 0.4595(6) 0.5119(3) 0.0437(16) Uani 1 1 d . . . . .
H20 H 0.2450 0.4005 0.4854 0.052 Uiso 1 1 calc R . . . .
C21 C 0.2520(2) 0.4363(6) 0.5637(3) 0.0400(14) Uani 1 1 d . . . . .
H21 H 0.2381 0.3624 0.5739 0.048 Uiso 1 1 calc R . . . .
C23 C 0.27661(19) 0.5791(5) 0.6923(2) 0.0322(12) Uani 1 1 d . . . . .
C25 C 0.2831(2) 0.6201(7) 0.7845(3) 0.0427(15) Uani 1 1 d . . . . .
H25 H 0.2776 0.5975 0.8194 0.051 Uiso 1 1 calc R . . . .
C24 C 0.2674(2) 0.5462(7) 0.7425(3) 0.0428(15) Uani 1 1 d . . . . .
H24 H 0.2506 0.4736 0.7476 0.051 Uiso 1 1 calc R . . . .
C40 C 0.4261(2) 0.5843(8) 0.6986(2) 0.0508(19) Uani 1 1 d . . . . .
H40 H 0.4474 0.6482 0.6960 0.061 Uiso 1 1 calc R . . . .
C32 C 0.55373(19) 0.2549(6) 0.6116(3) 0.0432(16) Uani 1 1 d . . . . .
H32 H 0.5784 0.1993 0.6151 0.052 Uiso 1 1 calc R . . . .
B1 B 0.3367(2) 0.3120(6) 0.4339(3) 0.0289(12) Uani 1 1 d D . . . .
F1S F 0.4647(3) 0.9799(11) 0.6922(4) 0.087(3) Uani 0.53 1 d D U P A -1
F2S F 0.4194(5) 1.1531(11) 0.6951(5) 0.123(3) Uani 0.53 1 d D U P A -1
C1S C 0.4402(3) 0.9731(7) 0.7286(3) 0.073(2) Uani 0.53 1 d D U P A -1
C2S C 0.4100(3) 1.0710(7) 0.7269(3) 0.075(2) Uani 0.53 1 d DG U P A -1
C3S C 0.3803(3) 1.0782(8) 0.7644(4) 0.065(2) Uani 0.53 1 d DG U P A -1
H3S H 0.3596 1.1451 0.7632 0.078 Uiso 0.53 1 calc R . P A -1
C4S C 0.3808(3) 0.9874(9) 0.8036(3) 0.063(2) Uani 0.53 1 d G U P A -1
H4S H 0.3605 0.9924 0.8292 0.076 Uiso 0.53 1 calc R . P A -1
C5S C 0.4110(4) 0.8895(8) 0.8053(3) 0.064(2) Uani 0.53 1 d G U P A -1
H5S H 0.4113 0.8275 0.8321 0.077 Uiso 0.53 1 calc R . P A -1
C6S C 0.4407(3) 0.8823(7) 0.7678(3) 0.066(2) Uani 0.53 1 d DG U P A -1
H6S H 0.4613 0.8154 0.7690 0.079 Uiso 0.53 1 calc R . P A -1
C7S C 0.4486(4) 1.1192(13) 0.7083(5) 0.037(2) Uani 0.47 1 d D U P B -2
H7SA H 0.4428 1.1084 0.6695 0.055 Uiso 0.47 1 calc GR . P B -2
H7SB H 0.4749 1.0704 0.7226 0.055 Uiso 0.47 1 calc GR . P B -2
H7SC H 0.4541 1.2072 0.7166 0.055 Uiso 0.47 1 calc GR . P B -2
C8S C 0.4017(5) 1.0679(15) 0.7374(6) 0.054(2) Uani 0.47 1 d D U P B -2
H8SA H 0.3800 1.0298 0.7093 0.065 Uiso 0.47 1 calc R . P B -2
H8SB H 0.3871 1.1409 0.7515 0.065 Uiso 0.47 1 calc R . P B -2
C9S C 0.4147(5) 0.9594(12) 0.7895(6) 0.052(2) Uani 0.47 1 d D U P B -2
H9SA H 0.4382 0.9848 0.8187 0.063 Uiso 0.47 1 calc R . P B -2
H9SB H 0.3889 0.9183 0.8026 0.063 Uiso 0.47 1 calc R . P B -2
C10S C 0.4338(6) 0.8912(16) 0.7332(7) 0.074(3) Uani 0.47 1 d D U P B -2
H10A H 0.4530 0.9467 0.7148 0.089 Uiso 0.47 1 calc R . P B -2
H10B H 0.4096 0.8546 0.7076 0.089 Uiso 0.47 1 calc R . P B -2
C11S C 0.4641(5) 0.7804(17) 0.7752(9) 0.081(3) Uani 0.47 1 d D U P B -2
H11A H 0.4626 0.7968 0.8135 0.097 Uiso 0.47 1 calc R . P B -2
H11B H 0.4543 0.6943 0.7662 0.097 Uiso 0.47 1 calc R . P B -2
C12S C 0.5175(6) 0.812(2) 0.7572(10) 0.098(5) Uani 0.47 1 d D U P B -2
H12A H 0.5185 0.7863 0.7202 0.147 Uiso 0.47 1 calc GR . P B -2
H12B H 0.5403 0.7669 0.7809 0.147 Uiso 0.47 1 calc GR . P B -2
H12C H 0.5235 0.9018 0.7605 0.147 Uiso 0.47 1 calc GR . P B -2
F4 F 0.34940(15) 0.6136(4) 0.37303(18) 0.0584(11) Uani 1 1 d . U . . .
F5 F 0.2957(2) 0.7412(9) 0.3980(3) 0.131(2) Uani 1 1 d . U . . .
F6 F 0.2923(2) 0.6904(6) 0.3148(2) 0.0967(17) Uani 1 1 d . U . . .
F7 F 0.3442(2) 0.8097(6) 0.3487(5) 0.161(3) Uani 1 1 d . U . . .
B2 B 0.3209(3) 0.7134(9) 0.3602(5) 0.0606(15) Uani 1 1 d . 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 P1 2.1983(13) . ?
Au1 O3 2.053(4) . ?
P1 C1 1.806(5) . ?
P1 C29 1.810(5) . ?
P1 C35 1.799(6) . ?
F1 B1 1.385(7) . ?
F2 B1 1.386(7) . ?
F3 B1 1.384(7) . ?
O1 C6 1.388(5) . ?
O1 C15 1.385(5) . ?
O2 C22 1.347(7) . ?
O2 C23 1.345(7) . ?
O3 H3 0.870(9) . ?
O3 B1 1.472(7) . ?
C6 C1 1.397(6) . ?
C6 C5 1.385(6) . ?
C1 C2 1.396(6) . ?
C14 C15 1.407(6) . ?
C14 C16 1.479(7) . ?
C14 C13 1.394(6) . ?
C5 C7 1.518(7) . ?
C5 C4 1.397(6) . ?
C15 C10 1.384(7) . ?
C16 C28 1.413(7) . ?
C16 C17 1.404(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(7) . ?
C34 C29 1.396(7) . ?
C3 H3A 0.9500 . ?
C3 C2 1.385(7) . ?
C3 C4 1.381(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.563(7) . ?
C2 H2 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.521(6) . ?
C10 C7 1.524(6) . ?
C10 C11 1.394(6) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(8) . ?
C18 C17 1.413(7) . ?
C22 C17 1.415(8) . ?
C22 C21 1.406(8) . ?
C28 C27 1.425(7) . ?
C28 C23 1.409(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.366(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(10) . ?
C12 H12 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.377(9) . ?
C29 C30 1.381(8) . ?
C35 C36 1.414(10) . ?
C35 C40 1.388(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.382(8) . ?
C31 C32 1.385(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.401(19) . ?
C39 C40 1.405(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.365(18) . ?
C37 H37 0.9500 . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.400(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.355(10) . ?
C21 H21 0.9500 . ?
C23 C24 1.382(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.359(10) . ?
C24 H24 0.9500 . ?
C40 H40 0.9500 . ?
C32 H32 0.9500 . ?
F1S C1S 1.257(11) . ?
F2S C2S 1.254(11) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.766(12) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.766(12) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.764(12) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.768(12) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C12S 1.765(12) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
F4 B2 1.386(10) . ?
F5 B2 1.330(12) . ?
F6 B2 1.364(12) . ?
F7 B2 1.306(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Au1 P1 174.97(14) . . ?
C1 P1 Au1 110.28(16) . . ?
C1 P1 C29 105.4(2) . . ?
C29 P1 Au1 109.49(17) . . ?
C35 P1 Au1 117.4(2) . . ?
C35 P1 C1 108.4(3) . . ?
C35 P1 C29 105.1(2) . . ?
C15 O1 C6 115.9(3) . . ?
C23 O2 C22 120.6(4) . . ?
Au1 O3 H3 127.1(15) . . ?
B1 O3 Au1 123.0(3) . . ?
B1 O3 H3 109.4(15) . . ?
O1 C6 C1 116.3(4) . . ?
C5 C6 O1 121.0(4) . . ?
C5 C6 C1 122.7(4) . . ?
C6 C1 P1 119.8(3) . . ?
C2 C1 P1 121.7(4) . . ?
C2 C1 C6 117.9(4) . . ?
C15 C14 C16 124.0(4) . . ?
C13 C14 C15 118.3(4) . . ?
C13 C14 C16 117.7(4) . . ?
C6 C5 C7 118.5(4) . . ?
C6 C5 C4 117.4(4) . . ?
C4 C5 C7 123.8(4) . . ?
O1 C15 C14 116.8(4) . . ?
C10 C15 O1 121.7(4) . . ?
C10 C15 C14 121.5(4) . . ?
C28 C16 C14 119.5(4) . . ?
C17 C16 C14 121.5(4) . . ?
C17 C16 C28 118.6(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C29 120.5(5) . . ?
C29 C34 H34 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C4 C3 C2 120.3(5) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.9 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C15 C10 C7 118.0(4) . . ?
C15 C10 C11 118.7(4) . . ?
C11 C10 C7 123.1(4) . . ?
C5 C7 C8 107.9(4) . . ?
C5 C7 C9 112.7(4) . . ?
C5 C7 C10 107.3(4) . . ?
C9 C7 C8 108.9(4) . . ?
C9 C7 C10 112.5(4) . . ?
C10 C7 C8 107.3(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.1(6) . . ?
C17 C18 H18 119.4 . . ?
O2 C22 C17 121.5(5) . . ?
O2 C22 C21 115.5(5) . . ?
C21 C22 C17 123.0(6) . . ?
C16 C28 C27 123.8(5) . . ?
C23 C28 C16 119.2(5) . . ?
C23 C28 C27 117.1(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C29 P1 118.4(4) . . ?
C30 C29 P1 122.8(4) . . ?
C30 C29 C34 118.8(5) . . ?
C36 C35 P1 117.4(5) . . ?
C40 C35 P1 120.9(5) . . ?
C40 C35 C36 121.3(6) . . ?
C16 C17 C18 124.9(5) . . ?
C16 C17 C22 118.8(5) . . ?
C18 C17 C22 116.2(5) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.9(9) . . ?
C37 C36 H36 120.6 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.1(10) . . ?
C40 C39 H39 120.4 . . ?
C39 C38 H38 119.1 . . ?
C37 C38 C39 121.8(8) . . ?
C37 C38 H38 119.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(10) . . ?
C38 C37 H37 119.9 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(6) . . ?
C25 C26 H26 119.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.3 . . ?
C22 C21 H21 121.1 . . ?
C20 C21 C22 117.9(6) . . ?
C20 C21 H21 121.1 . . ?
O2 C23 C28 121.2(5) . . ?
O2 C23 C24 116.2(5) . . ?
C24 C23 C28 122.6(6) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25 119.4 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.5(6) . . ?
C25 C24 H24 120.8 . . ?
C35 C40 C39 118.7(9) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
F1 B1 F2 110.5(5) . . ?
F1 B1 O3 110.9(5) . . ?
F2 B1 O3 107.3(5) . . ?
F3 B1 F1 109.5(5) . . ?
F3 B1 F2 110.2(5) . . ?
F3 B1 O3 108.4(5) . . ?
F1S C1S C2S 112.3(6) . . ?
F1S C1S C6S 127.7(6) . . ?
C2S C1S C6S 120.0 . . ?
F2S C2S C1S 110.5(6) . . ?
F2S C2S C3S 128.3(6) . . ?
C1S C2S C3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
C7S C8S H8SA 108.8 . . ?
C7S C8S H8SB 108.8 . . ?
C7S C8S C9S 114.0(10) . . ?
H8SA C8S H8SB 107.6 . . ?
C9S C8S H8SA 108.8 . . ?
C9S C8S H8SB 108.8 . . ?
C8S C9S H9SA 116.0 . . ?
C8S C9S H9SB 116.0 . . ?
H9SA C9S H9SB 113.0 . . ?
C10S C9S C8S 74.8(10) . . ?
C10S C9S H9SA 116.0 . . ?
C10S C9S H9SB 116.0 . . ?
C9S C10S H10A 113.7 . . ?
C9S C10S H10B 113.7 . . ?
C9S C10S C11S 89.7(13) . . ?
H10A C10S H10B 110.9 . . ?
C11S C10S H10A 113.7 . . ?
C11S C10S H10B 113.7 . . ?
C10S C11S H11A 112.3 . . ?
C10S C11S H11B 112.3 . . ?
H11A C11S H11B 109.9 . . ?
C12S C11S C10S 97.5(14) . . ?
C12S C11S H11A 112.3 . . ?
C12S C11S H11B 112.3 . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
F5 B2 F4 113.7(9) . . ?
F5 B2 F6 106.6(7) . . ?
F6 B2 F4 111.0(8) . . ?
F7 B2 F4 109.4(7) . . ?
F7 B2 F5 110.9(10) . . ?
F7 B2 F6 104.8(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
