# 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_15srv037
_database_code_depnum_ccdc_archive 'CCDC 2070457'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2015-02-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H38 B20 F6 S2, 1.5(C7 H8)'
_chemical_formula_sum            'C41.50 H50 B20 F6 S2'
_chemical_formula_weight         943.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.9309(2)
_cell_length_b                   25.9004(5)
_cell_length_c                   17.5286(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.900(3)
_cell_angle_gamma                90.00
_cell_volume                     4837.36(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.9626.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0423
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87745
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'IMuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                9013
_reflns_number_total             11671
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+8.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F5A-C18A \\sim F5-C18 \\sim F6A-C18A \\sim F6-C18 \\sim F3-C17 \\sim F3A-C17A
\\sim F4-C17 \\sim F4A-C17A
 \\sim F1A-C16A \\sim F1-C16 \\sim F2A-C16 \\sim F2-C16A
 with sigma of 0.005
3. Others
 Fixed Sof: F1(0.5) F1A(0.5) F2(0.5) F2A(0.5) F3(0.5) F3A(0.5) F4(0.5)
 F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5) C16(0.5) C16A(0.5) C17(0.5)
 C17A(0.5) C18(0.5) C18A(0.5) C8S(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) C13S(0.5) H13S(0.5) C14S(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C8(H8), C8A(H8A), C10(H10), C10A(H10A), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C7S(H7SA,H7SB,H7SC), C14S(H14A,
 H14B,H14C)
4.c Boron cage BH refined with riding coordinates:
 B3(H3), B3A(H3A), B4(H4B), B4A(H4AA), B5(H5B), B5A(H5AA), B6(H6B), B6A(H6AA),
 B7(H7B), B7A(H7AA), B8(H8B), B8A(H8AA), B9(H9), B9A(H9A), B10(H10B),
 B10A(H10C), B11(H11), B11A(H11A), B12(H12), B12A(H12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.16049(5) 0.73349(2) 0.26864(3) 0.01570(13) Uani 1 d . . .
S2 S 0.67784(5) 0.74618(2) 0.34369(3) 0.01583(13) Uani 1 d . . .
F1 F 0.2447(3) 0.70834(14) 0.5792(2) 0.0279(8) Uiso 0.50 d A 1 D
F1A F 0.2876(3) 0.69299(11) 0.58113(16) 0.0164(6) Uiso 0.50 d A 2 D
F2 F 0.2256(3) 0.78971(13) 0.5638(2) 0.0325(8) Uiso 0.50 d A 1 D
F2A F 0.1856(3) 0.76441(12) 0.55205(17) 0.0218(6) Uiso 0.50 d A 2 D
F3 F 0.4647(3) 0.71418(13) 0.6640(2) 0.0345(8) Uiso 0.50 d A 1 D
F3A F 0.4121(3) 0.74971(13) 0.69391(18) 0.0318(7) Uiso 0.50 d A 2 D
F4 F 0.4045(3) 0.79065(13) 0.68831(19) 0.0311(7) Uiso 0.50 d A 1 D
F4A F 0.3661(3) 0.82031(12) 0.6254(2) 0.0327(8) Uiso 0.50 d A 2 D
F5 F 0.6380(3) 0.76518(13) 0.6213(2) 0.0327(7) Uiso 0.50 d A 1 D
F5A F 0.5886(3) 0.72527(11) 0.62293(18) 0.0250(6) Uiso 0.50 d A 2 D
F6 F 0.5250(3) 0.83318(12) 0.59308(19) 0.0273(7) Uiso 0.50 d A 1 D
F6A F 0.5916(3) 0.80876(11) 0.61036(17) 0.0229(6) Uiso 0.50 d A 2 D
C1 C 0.0236(2) 0.64736(9) 0.29528(13) 0.0133(4) Uani 1 d . . .
C1A C 0.8085(2) 0.83853(9) 0.38037(13) 0.0140(4) Uani 1 d . . .
C2 C 0.0667(2) 0.58869(9) 0.26238(14) 0.0160(5) Uani 1 d . . .
C2A C 0.7655(2) 0.89258(9) 0.32295(14) 0.0155(5) Uani 1 d . . .
C3 C 0.2033(2) 0.57673(9) 0.26968(16) 0.0200(5) Uani 1 d . . .
C3A C 0.6290(2) 0.90213(9) 0.28728(15) 0.0186(5) Uani 1 d . . .
C4 C 0.2691(3) 0.59490(11) 0.21644(17) 0.0272(6) Uani 1 d . . .
H4 H 0.2287 0.6168 0.1749 0.033 Uiso 1 calc . . R
C4A C 0.5817(3) 0.89101(11) 0.20862(17) 0.0272(6) Uani 1 d . . .
H4A H 0.6346 0.8761 0.1783 0.033 Uiso 1 calc . . R
C5 C 0.3942(3) 0.58126(13) 0.2235(2) 0.0354(7) Uani 1 d . . .
H5 H 0.4388 0.5941 0.1868 0.043 Uiso 1 calc . . R
C5A C 0.4568(3) 0.90168(12) 0.1743(2) 0.0350(7) Uani 1 d . . .
H5A H 0.4247 0.8939 0.1206 0.042 Uiso 1 calc . . R
C6 C 0.4541(3) 0.54957(11) 0.2830(2) 0.0352(7) Uani 1 d . . .
H6 H 0.5399 0.5409 0.2879 0.042 Uiso 1 calc . . R
C6A C 0.3791(3) 0.92339(11) 0.2176(2) 0.0344(7) Uani 1 d . . .
H6A H 0.2937 0.9304 0.1940 0.041 Uiso 1 calc . . R
C7 C 0.3889(3) 0.53066(13) 0.3349(2) 0.0428(8) Uani 1 d . . .
H7 H 0.4293 0.5082 0.3756 0.051 Uiso 1 calc . . R
C7A C 0.4259(3) 0.93485(12) 0.2952(2) 0.0326(7) Uani 1 d . . .
H7A H 0.3726 0.9498 0.3252 0.039 Uiso 1 calc . . R
C8 C 0.2638(3) 0.54409(12) 0.3288(2) 0.0349(7) Uani 1 d . . .
H8 H 0.2196 0.5308 0.3654 0.042 Uiso 1 calc . . R
C8A C 0.5505(3) 0.92472(11) 0.33016(17) 0.0260(6) Uani 1 d . . .
H8A H 0.5823 0.9333 0.3836 0.031 Uiso 1 calc . . R
C9 C 0.1226(2) 0.68542(9) 0.32730(14) 0.0137(4) Uani 1 d . . .
C9A C 0.7098(2) 0.80335(9) 0.39492(13) 0.0138(4) Uani 1 d . . .
C10 C 0.1865(2) 0.69138(9) 0.40273(14) 0.0146(4) Uani 1 d . . .
H10 H 0.1769 0.6691 0.4441 0.017 Uiso 1 calc . . R
C10A C 0.6410(2) 0.80719(9) 0.45032(13) 0.0145(4) Uani 1 d . . .
H10A H 0.6462 0.8357 0.4850 0.017 Uiso 1 calc . . R
C11 C 0.2694(2) 0.73452(9) 0.41322(14) 0.0147(4) Uani 1 d . . .
C11A C 0.5603(2) 0.76410(9) 0.45122(13) 0.0136(4) Uani 1 d . . .
C12 C 0.2640(2) 0.76195(9) 0.34514(14) 0.0149(4) Uani 1 d . . .
C12A C 0.5714(2) 0.72715(9) 0.39691(13) 0.0147(4) Uani 1 d . . .
C13 C 0.3291(2) 0.81054(9) 0.33103(15) 0.0191(5) Uani 1 d . . .
H13A H 0.4053 0.8020 0.3129 0.029 Uiso 1 calc . . GR
H13B H 0.3518 0.8303 0.3798 0.029 Uiso 1 calc . . GR
H13C H 0.2731 0.8312 0.2911 0.029 Uiso 1 calc . . GR
C13A C 0.5090(2) 0.67573(9) 0.38097(16) 0.0205(5) Uani 1 d . . .
H13D H 0.4385 0.6784 0.3355 0.031 Uiso 1 calc . . GR
H13E H 0.4781 0.6647 0.4267 0.031 Uiso 1 calc . . GR
H13F H 0.5696 0.6504 0.3702 0.031 Uiso 1 calc . . GR
C14 C 0.4740(2) 0.76103(9) 0.50425(13) 0.0146(4) Uani 1 d . . .
C15 C 0.3520(2) 0.74744(9) 0.48862(14) 0.0151(4) Uani 1 d A . .
C16 C 0.3097(4) 0.7506(2) 0.5645(6) 0.027(3) Uiso 0.50 d A 1 D
C16A C 0.2957(6) 0.74450(15) 0.5606(4) 0.0115(17) Uiso 0.50 d A 2 D
C17 C 0.4247(5) 0.75989(15) 0.6300(2) 0.0163(11) Uiso 0.50 d A 1 D
C17A C 0.3971(5) 0.77008(15) 0.6213(2) 0.0180(11) Uiso 0.50 d A 2 D
C18 C 0.5195(4) 0.78074(16) 0.5873(3) 0.0171(11) Uiso 0.50 d A 1 D
C18A C 0.5188(4) 0.76617(14) 0.5905(3) 0.0174(11) Uiso 0.50 d A 2 D
B3 B 0.0147(3) 0.59254(10) 0.34851(16) 0.0162(5) Uani 1 d . . .
H3 H 0.0772 0.5852 0.4074 0.019 Uiso 1 calc . . R
B3A B 0.8190(3) 0.89849(10) 0.42321(16) 0.0168(5) Uani 1 d . . .
H3A H 0.7576 0.9112 0.4630 0.020 Uiso 1 calc . . R
B4 B -0.1049(2) 0.64014(11) 0.33482(16) 0.0163(5) Uani 1 d . . .
H4B H -0.1236 0.6636 0.3847 0.020 Uiso 1 calc . . R
B4A B 0.9380(3) 0.85127(11) 0.45248(16) 0.0172(5) Uani 1 d . . .
H4AA H 0.9571 0.8332 0.5120 0.021 Uiso 1 calc . . R
B5 B -0.1171(2) 0.66686(11) 0.23973(16) 0.0160(5) Uani 1 d . . .
H5B H -0.1437 0.7082 0.2267 0.019 Uiso 1 calc . . R
B5A B 0.9492(2) 0.81524(10) 0.36811(16) 0.0162(5) Uani 1 d . . .
H5AA H 0.9758 0.7734 0.3718 0.019 Uiso 1 calc . . R
B6 B -0.0049(3) 0.63500(10) 0.19649(15) 0.0153(5) Uani 1 d . . .
H6B H 0.0445 0.6554 0.1557 0.018 Uiso 1 calc . . R
B6A B 0.8361(3) 0.84084(10) 0.28751(16) 0.0164(5) Uani 1 d . . .
H6AA H 0.7860 0.8157 0.2384 0.020 Uiso 1 calc . . R
B7 B -0.0341(3) 0.54232(11) 0.27932(17) 0.0189(5) Uani 1 d . . .
H7B H -0.0061 0.5011 0.2927 0.023 Uiso 1 calc . . R
B7A B 0.8669(3) 0.94177(11) 0.35681(17) 0.0189(5) Uani 1 d . . .
H7AA H 0.8392 0.9835 0.3532 0.023 Uiso 1 calc . . R
B8 B -0.1445(3) 0.57382(11) 0.32374(17) 0.0195(6) Uani 1 d . . .
H8B H -0.1901 0.5533 0.3664 0.023 Uiso 1 calc . . R
B8A B 0.9782(3) 0.91633(11) 0.43805(17) 0.0188(5) Uani 1 d . . .
H8AA H 1.0245 0.9414 0.4882 0.023 Uiso 1 calc . . R
B9 B -0.2268(3) 0.62002(11) 0.25559(16) 0.0188(5) Uani 1 d . . .
H9 H -0.3274 0.6301 0.2527 0.023 Uiso 1 calc . . R
B9A B 1.0593(3) 0.86475(11) 0.40296(17) 0.0186(5) Uani 1 d . . .
H9A H 1.1600 0.8558 0.4297 0.022 Uiso 1 calc . . R
B10 B -0.1646(3) 0.61719(11) 0.16985(16) 0.0185(5) Uani 1 d . . .
H10B H -0.2235 0.6256 0.1102 0.022 Uiso 1 calc . . R
B10A B 0.9958(3) 0.85792(11) 0.30053(17) 0.0185(5) Uani 1 d . . .
H10C H 1.0538 0.8442 0.2593 0.022 Uiso 1 calc . . R
B11 B -0.0466(3) 0.56891(11) 0.18460(16) 0.0180(5) Uani 1 d . . .
H11 H -0.0271 0.5455 0.1349 0.022 Uiso 1 calc . . R
B11A B 0.8780(3) 0.90582(11) 0.27191(17) 0.0182(5) Uani 1 d . . .
H11A H 0.8579 0.9237 0.2122 0.022 Uiso 1 calc . . R
B12 B -0.1831(3) 0.55959(11) 0.22187(17) 0.0196(6) Uani 1 d . . .
H12 H -0.2551 0.5298 0.1969 0.024 Uiso 1 calc . . R
B12A B 1.0160(3) 0.92041(11) 0.34435(17) 0.0194(6) Uani 1 d . . .
H12A H 1.0883 0.9481 0.3327 0.023 Uiso 1 calc . . R
C1S C 0.1095(3) 0.34481(13) 0.43590(17) 0.0354(7) Uani 1 d . . .
C2S C 0.0047(4) 0.37670(16) 0.4231(2) 0.0488(9) Uani 1 d . . .
H2S H -0.0764 0.3619 0.4062 0.059 Uiso 1 calc . . R
C3S C 0.0157(5) 0.42829(18) 0.4342(2) 0.0653(13) Uani 1 d . . .
H3S H -0.0574 0.4493 0.4245 0.078 Uiso 1 calc . . R
C4S C 0.1298(6) 0.45023(16) 0.4588(2) 0.0712(16) Uani 1 d . . .
H4S H 0.1364 0.4864 0.4675 0.085 Uiso 1 calc . . R
C5S C 0.2394(5) 0.41963(19) 0.4719(2) 0.0679(14) Uani 1 d . . .
H5S H 0.3199 0.4350 0.4886 0.081 Uiso 1 calc . . R
C6S C 0.2273(4) 0.36624(15) 0.45966(18) 0.0430(8) Uani 1 d . . .
H6S H 0.2998 0.3449 0.4677 0.052 Uiso 1 calc . . R
C7S C 0.0944(4) 0.28801(15) 0.4244(2) 0.0496(9) Uani 1 d . . .
H7SA H 0.1765 0.2723 0.4257 0.074 Uiso 1 calc . . GR
H7SB H 0.0379 0.2810 0.3737 0.074 Uiso 1 calc . . GR
H7SC H 0.0591 0.2733 0.4663 0.074 Uiso 1 calc . . GR
C8S C 0.4428(6) 0.9845(2) 0.5025(4) 0.0315(13) Uiso 0.50 d B -1 .
C9S C 0.4143(8) 1.0256(3) 0.4670(5) 0.029(2) Uiso 0.50 d B -1 .
H9S H 0.3289 1.0324 0.4433 0.035 Uiso 0.50 calc B -1 R
C10S C 0.5118(8) 1.0647(3) 0.4608(5) 0.0505(18) Uiso 0.50 d B -1 .
H10S H 0.4870 1.0964 0.4345 0.061 Uiso 0.50 calc B -1 R
C11S C 0.6297(10) 1.0564(4) 0.4906(7) 0.054(3) Uiso 0.50 d B -1 .
H11S H 0.6920 1.0815 0.4879 0.065 Uiso 0.50 calc B -1 R
C12S C 0.6626(6) 1.0056(3) 0.5292(4) 0.0377(14) Uiso 0.50 d B -1 .
H12S H 0.7484 0.9977 0.5500 0.045 Uiso 0.50 calc B -1 R
C13S C 0.5628(7) 0.9657(3) 0.5366(4) 0.0274(19) Uiso 0.50 d B -1 .
H13S H 0.5797 0.9328 0.5609 0.033 Uiso 0.50 calc B -1 R
C14S C 0.3369(9) 0.9515(4) 0.5064(6) 0.043(2) Uiso 0.50 d B -1 .
H14A H 0.3662 0.9159 0.5176 0.064 Uiso 0.50 calc B -1 GR
H14B H 0.2756 0.9525 0.4563 0.064 Uiso 0.50 calc B -1 GR
H14C H 0.2974 0.9637 0.5481 0.064 Uiso 0.50 calc B -1 GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.723(2) . ?
S1 C12 1.716(2) . ?
S2 C9A 1.726(2) . ?
S2 C12A 1.718(2) . ?
F1 C16 1.362(4) . ?
F1A C16A 1.389(4) . ?
F2 C16 1.365(7) . ?
F2A C16A 1.287(6) . ?
F3 C17 1.354(4) . ?
F3A C17A 1.353(3) . ?
F4 C17 1.352(3) . ?
F4A C17A 1.350(4) . ?
F5 C18 1.361(3) . ?
F5A C18A 1.354(3) . ?
F6 C18 1.362(4) . ?
F6A C18A 1.359(3) . ?
C1 C2 1.727(3) . ?
C1 C9 1.478(3) . ?
C1 B3 1.714(3) . ?
C1 B4 1.710(3) . ?
C1 B5 1.703(3) . ?
C1 B6 1.720(3) . ?
C1A C2A 1.727(3) . ?
C1A C9A 1.478(3) . ?
C1A B3A 1.718(3) . ?
C1A B4A 1.706(4) . ?
C1A B5A 1.710(3) . ?
C1A B6A 1.721(3) . ?
C2 C3 1.503(3) . ?
C2 B3 1.730(4) . ?
C2 B6 1.727(4) . ?
C2 B7 1.700(4) . ?
C2 B11 1.703(4) . ?
C2A C3A 1.505(3) . ?
C2A B3A 1.731(4) . ?
C2A B6A 1.729(4) . ?
C2A B7A 1.706(4) . ?
C2A B11A 1.709(4) . ?
C3 C4 1.381(4) . ?
C3 C8 1.385(4) . ?
C3A C4A 1.390(4) . ?
C3A C8A 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.374(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.388(4) . ?
C8 H8 0.9500 . ?
C8A H8A 0.9500 . ?
C9 C10 1.359(3) . ?
C9A C10A 1.358(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.424(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.425(3) . ?
C11 C12 1.379(3) . ?
C11 C15 1.463(3) . ?
C11A C12A 1.374(3) . ?
C11A C14 1.467(3) . ?
C12 C13 1.493(3) . ?
C12A C13A 1.494(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 C15 1.347(3) . ?
C14 C18 1.518(6) . ?
C14 C18A 1.488(6) . ?
C15 C16 1.505(9) . ?
C15 C16A 1.525(7) . ?
C16 C17 1.520(9) . ?
C16A C17A 1.507(9) . ?
C17 C18 1.508(7) . ?
C17A C18A 1.547(8) . ?
B3 H3 1.1200 . ?
B3 B4 1.774(4) . ?
B3 B7 1.777(4) . ?
B3 B8 1.765(4) . ?
B3A H3A 1.1200 . ?
B3A B4A 1.775(4) . ?
B3A B7A 1.777(4) . ?
B3A B8A 1.762(4) . ?
B4 H4B 1.1200 . ?
B4 B5 1.782(4) . ?
B4 B8 1.771(4) . ?
B4 B9 1.775(4) . ?
B4A H4AA 1.1200 . ?
B4A B5A 1.776(4) . ?
B4A B8A 1.774(4) . ?
B4A B9A 1.774(4) . ?
B5 H5B 1.1200 . ?
B5 B6 1.781(4) . ?
B5 B9 1.771(4) . ?
B5 B10 1.772(4) . ?
B5A H5AA 1.1200 . ?
B5A B6A 1.784(4) . ?
B5A B9A 1.771(4) . ?
B5A B10A 1.775(4) . ?
B6 H6B 1.1200 . ?
B6 B10 1.764(4) . ?
B6 B11 1.771(4) . ?
B6A H6AA 1.1200 . ?
B6A B10A 1.765(4) . ?
B6A B11A 1.781(4) . ?
B7 H7B 1.1200 . ?
B7 B8 1.774(4) . ?
B7 B11 1.774(4) . ?
B7 B12 1.770(4) . ?
B7A H7AA 1.1200 . ?
B7A B8A 1.780(4) . ?
B7A B11A 1.782(4) . ?
B7A B12A 1.780(4) . ?
B8 H8B 1.1200 . ?
B8 B9 1.786(4) . ?
B8 B12 1.779(4) . ?
B8A H8AA 1.1200 . ?
B8A B9A 1.787(4) . ?
B8A B12A 1.784(4) . ?
B9 H9 1.1200 . ?
B9 B10 1.785(4) . ?
B9 B12 1.776(4) . ?
B9A H9A 1.1200 . ?
B9A B10A 1.783(4) . ?
B9A B12A 1.772(4) . ?
B10 H10B 1.1200 . ?
B10 B11 1.773(4) . ?
B10 B12 1.784(4) . ?
B10A H10C 1.1200 . ?
B10A B11A 1.778(4) . ?
B10A B12A 1.784(4) . ?
B11 H11 1.1200 . ?
B11 B12 1.774(4) . ?
B11A H11A 1.1200 . ?
B11A B12A 1.782(4) . ?
B12 H12 1.1200 . ?
B12A H12A 1.1200 . ?
C1S C2S 1.390(5) . ?
C1S C6S 1.379(5) . ?
C1S C7S 1.489(5) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.352(6) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.352(7) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.412(7) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.401(6) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.238(10) . ?
C8S C13S 1.401(10) . ?
C8S C14S 1.454(11) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.492(11) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.296(13) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.485(12) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.530(10) . ?
C13S H13S 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
C12 S1 C9 92.78(11) . . ?
C12A S2 C9A 92.66(11) . . ?
C9 C1 C2 118.86(18) . . ?
C9 C1 B3 118.13(19) . . ?
C9 C1 B4 121.11(19) . . ?
C9 C1 B5 120.67(19) . . ?
C9 C1 B6 117.35(19) . . ?
B3 C1 C2 60.38(14) . . ?
B3 C1 B6 112.00(18) . . ?
B4 C1 C2 110.41(17) . . ?
B4 C1 B3 62.42(15) . . ?
B4 C1 B6 114.01(18) . . ?
B5 C1 C2 110.40(17) . . ?
B5 C1 B3 113.78(18) . . ?
B5 C1 B4 62.95(15) . . ?
B5 C1 B6 62.73(15) . . ?
B6 C1 C2 60.13(14) . . ?
C9A C1A C2A 119.12(19) . . ?
C9A C1A B3A 117.54(19) . . ?
C9A C1A B4A 120.56(19) . . ?
C9A C1A B5A 121.08(19) . . ?
C9A C1A B6A 118.27(19) . . ?
B3A C1A C2A 60.33(14) . . ?
B3A C1A B6A 111.92(18) . . ?
B4A C1A C2A 110.35(17) . . ?
B4A C1A B3A 62.47(15) . . ?
B4A C1A B5A 62.65(15) . . ?
B4A C1A B6A 113.71(18) . . ?
B5A C1A C2A 110.36(17) . . ?
B5A C1A B3A 113.56(18) . . ?
B5A C1A B6A 62.66(15) . . ?
B6A C1A C2A 60.20(14) . . ?
C1 C2 B3 59.42(14) . . ?
C3 C2 C1 119.51(19) . . ?
C3 C2 B3 116.8(2) . . ?
C3 C2 B6 119.6(2) . . ?
C3 C2 B7 120.7(2) . . ?
C3 C2 B11 122.5(2) . . ?
B6 C2 C1 59.71(14) . . ?
B6 C2 B3 110.83(18) . . ?
B7 C2 C1 109.14(18) . . ?
B7 C2 B3 62.41(15) . . ?
B7 C2 B6 113.14(19) . . ?
B7 C2 B11 62.85(16) . . ?
B11 C2 C1 109.17(18) . . ?
B11 C2 B3 113.23(19) . . ?
B11 C2 B6 62.19(15) . . ?
C1A C2A B3A 59.57(14) . . ?
C1A C2A B6A 59.75(14) . . ?
C3A C2A C1A 119.40(18) . . ?
C3A C2A B3A 119.10(19) . . ?
C3A C2A B6A 117.3(2) . . ?
C3A C2A B7A 121.9(2) . . ?
C3A C2A B11A 120.8(2) . . ?
B6A C2A B3A 110.89(18) . . ?
B7A C2A C1A 109.37(18) . . ?
B7A C2A B3A 62.26(15) . . ?
B7A C2A B6A 113.36(19) . . ?
B7A C2A B11A 62.94(16) . . ?
B11A C2A C1A 109.51(18) . . ?
B11A C2A B3A 113.24(19) . . ?
B11A C2A B6A 62.40(15) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 C8 118.7(2) . . ?
C8 C3 C2 119.3(2) . . ?
C4A C3A C2A 119.5(2) . . ?
C8A C3A C2A 121.3(2) . . ?
C8A C3A C4A 119.1(2) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0(3) . . ?
C5A C4A H4A 120.0 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A C4A 120.5(3) . . ?
C6A C5A H5A 119.7 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.6(3) . . ?
C7A C6A H6A 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C6A C7A C8A 120.5(3) . . ?
C8A C7A H7A 119.7 . . ?
C3 C8 C7 120.5(3) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C3A C8A H8A 119.9 . . ?
C7A C8A C3A 120.3(3) . . ?
C7A C8A H8A 119.9 . . ?
C1 C9 S1 120.55(17) . . ?
C10 C9 S1 111.00(17) . . ?
C10 C9 C1 128.2(2) . . ?
C1A C9A S2 120.66(17) . . ?
C10A C9A S2 110.80(17) . . ?
C10A C9A C1A 128.3(2) . . ?
C9 C10 H10 123.6 . . ?
C9 C10 C11 112.9(2) . . ?
C11 C10 H10 123.6 . . ?
C9A C10A H10A 123.4 . . ?
C9A C10A C11A 113.2(2) . . ?
C11A C10A H10A 123.4 . . ?
C10 C11 C15 122.9(2) . . ?
C12 C11 C10 112.9(2) . . ?
C12 C11 C15 124.2(2) . . ?
C10A C11A C14 122.5(2) . . ?
C12A C11A C10A 112.8(2) . . ?
C12A C11A C14 124.7(2) . . ?
C11 C12 S1 110.39(17) . . ?
C11 C12 C13 130.4(2) . . ?
C13 C12 S1 119.21(18) . . ?
C11A C12A S2 110.59(17) . . ?
C11A C12A C13A 130.0(2) . . ?
C13A C12A S2 119.37(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14 C18 118.0(3) . . ?
C11A C14 C18A 121.8(3) . . ?
C15 C14 C11A 129.3(2) . . ?
C15 C14 C18 112.4(3) . . ?
C15 C14 C18A 108.5(3) . . ?
C18A C14 C18 14.6(2) . . ?
C11 C15 C16 124.1(3) . . ?
C11 C15 C16A 117.0(3) . . ?
C14 C15 C11 128.8(2) . . ?
C14 C15 C16 107.0(3) . . ?
C14 C15 C16A 114.1(3) . . ?
C16 C15 C16A 8.3(4) . . ?
F1 C16 F2 102.7(4) . . ?
F1 C16 C15 113.6(6) . . ?
F1 C16 C17 111.2(5) . . ?
F2 C16 C15 111.9(5) . . ?
F2 C16 C17 109.3(6) . . ?
C15 C16 C17 108.1(3) . . ?
F1A C16A C15 108.8(4) . . ?
F1A C16A C17A 108.6(4) . . ?
F2A C16A F1A 107.7(5) . . ?
F2A C16A C15 115.0(5) . . ?
F2A C16A C17A 115.3(4) . . ?
C17A C16A C15 101.1(4) . . ?
F3 C17 C16 109.0(4) . . ?
F3 C17 C18 110.0(4) . . ?
F4 C17 F3 105.9(4) . . ?
F4 C17 C16 114.7(5) . . ?
F4 C17 C18 114.2(4) . . ?
C18 C17 C16 103.0(4) . . ?
F3A C17A C16A 114.1(4) . . ?
F3A C17A C18A 111.7(4) . . ?
F4A C17A F3A 107.8(4) . . ?
F4A C17A C16A 107.9(4) . . ?
F4A C17A C18A 109.1(4) . . ?
C16A C17A C18A 106.2(4) . . ?
F5 C18 F6 104.0(3) . . ?
F5 C18 C14 113.4(4) . . ?
F5 C18 C17 111.6(4) . . ?
F6 C18 C14 114.0(4) . . ?
F6 C18 C17 110.1(4) . . ?
C17 C18 C14 104.0(3) . . ?
F5A C18A F6A 106.5(3) . . ?
F5A C18A C14 112.5(4) . . ?
F5A C18A C17A 110.7(4) . . ?
F6A C18A C14 111.9(4) . . ?
F6A C18A C17A 111.0(4) . . ?
C14 C18A C17A 104.3(3) . . ?
C1 B3 C2 60.20(14) . . ?
C1 B3 H3 123.1 . . ?
C1 B3 B4 58.69(14) . . ?
C1 B3 B7 106.24(18) . . ?
C1 B3 B8 105.45(19) . . ?
C2 B3 H3 122.9 . . ?
C2 B3 B4 107.31(18) . . ?
C2 B3 B7 57.96(15) . . ?
C2 B3 B8 105.49(19) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B7 108.43(19) . . ?
B7 B3 H3 122.2 . . ?
B8 B3 H3 123.0 . . ?
B8 B3 B4 60.06(16) . . ?
B8 B3 B7 60.11(16) . . ?
C1A B3A C2A 60.10(14) . . ?
C1A B3A H3A 123.1 . . ?
C1A B3A B4A 58.46(15) . . ?
C1A B3A B7A 106.55(18) . . ?
C1A B3A B8A 105.61(19) . . ?
C2A B3A H3A 123.0 . . ?
C2A B3A B4A 106.99(18) . . ?
C2A B3A B7A 58.18(15) . . ?
C2A B3A B8A 105.76(19) . . ?
B4A B3A H3A 121.6 . . ?
B4A B3A B7A 108.67(19) . . ?
B7A B3A H3A 121.9 . . ?
B8A B3A H3A 122.7 . . ?
B8A B3A B4A 60.18(16) . . ?
B8A B3A B7A 60.39(16) . . ?
C1 B4 B3 58.88(14) . . ?
C1 B4 H4B 124.5 . . ?
C1 B4 B5 58.33(14) . . ?
C1 B4 B8 105.32(19) . . ?
C1 B4 B9 104.85(18) . . ?
B3 B4 H4B 121.9 . . ?
B3 B4 B5 107.17(18) . . ?
B3 B4 B9 107.69(19) . . ?
B5 B4 H4B 122.0 . . ?
B8 B4 B3 59.72(16) . . ?
B8 B4 H4B 122.0 . . ?
B8 B4 B5 107.98(19) . . ?
B8 B4 B9 60.47(16) . . ?
B9 B4 H4B 122.3 . . ?
B9 B4 B5 59.73(15) . . ?
C1A B4A B3A 59.08(15) . . ?
C1A B4A H4AA 124.1 . . ?
C1A B4A B5A 58.77(14) . . ?
C1A B4A B8A 105.60(19) . . ?
C1A B4A B9A 105.22(19) . . ?
B3A B4A H4AA 121.9 . . ?
B3A B4A B5A 107.67(19) . . ?
B5A B4A H4AA 121.6 . . ?
B8A B4A B3A 59.54(16) . . ?
B8A B4A H4AA 121.9 . . ?
B8A B4A B5A 108.36(19) . . ?
B8A B4A B9A 60.49(16) . . ?
B9A B4A B3A 107.59(19) . . ?
B9A B4A H4AA 122.3 . . ?
B9A B4A B5A 59.85(15) . . ?
C1 B5 B4 58.72(14) . . ?
C1 B5 H5B 124.1 . . ?
C1 B5 B6 59.09(14) . . ?
C1 B5 B9 105.31(19) . . ?
C1 B5 B10 105.52(18) . . ?
B4 B5 H5B 121.6 . . ?
B6 B5 B4 107.66(18) . . ?
B6 B5 H5B 121.9 . . ?
B9 B5 B4 59.93(15) . . ?
B9 B5 H5B 122.2 . . ?
B9 B5 B6 107.70(19) . . ?
B9 B5 B10 60.48(16) . . ?
B10 B5 B4 108.29(19) . . ?
B10 B5 H5B 122.0 . . ?
B10 B5 B6 59.52(15) . . ?
C1A B5A B4A 58.57(14) . . ?
C1A B5A H5AA 124.3 . . ?
C1A B5A B6A 58.99(14) . . ?
C1A B5A B9A 105.18(18) . . ?
C1A B5A B10A 105.30(18) . . ?
B4A B5A H5AA 121.7 . . ?
B4A B5A B6A 107.43(19) . . ?
B6A B5A H5AA 122.0 . . ?
B9A B5A B4A 60.01(15) . . ?
B9A B5A H5AA 122.2 . . ?
B9A B5A B6A 107.54(19) . . ?
B9A B5A B10A 60.38(16) . . ?
B10A B5A B4A 108.17(19) . . ?
B10A B5A H5AA 122.1 . . ?
B10A B5A B6A 59.44(15) . . ?
C1 B6 C2 60.16(14) . . ?
C1 B6 B5 58.18(14) . . ?
C1 B6 H6B 123.3 . . ?
C1 B6 B10 105.17(18) . . ?
C1 B6 B11 106.40(18) . . ?
C2 B6 B5 106.81(18) . . ?
C2 B6 H6B 122.9 . . ?
C2 B6 B10 105.62(19) . . ?
C2 B6 B11 58.24(15) . . ?
B5 B6 H6B 121.9 . . ?
B10 B6 B5 59.98(15) . . ?
B10 B6 H6B 123.0 . . ?
B10 B6 B11 60.21(16) . . ?
B11 B6 B5 108.32(19) . . ?
B11 B6 H6B 122.0 . . ?
C1A B6A C2A 60.05(14) . . ?
C1A B6A B5A 58.35(14) . . ?
C1A B6A H6AA 123.3 . . ?
C1A B6A B10A 105.27(19) . . ?
C1A B6A B11A 106.45(18) . . ?
C2A B6A B5A 106.82(19) . . ?
C2A B6A H6AA 123.1 . . ?
C2A B6A B10A 105.47(19) . . ?
C2A B6A B11A 58.23(14) . . ?
B5A B6A H6AA 121.8 . . ?
B10A B6A B5A 60.03(16) . . ?
B10A B6A H6AA 123.0 . . ?
B10A B6A B11A 60.17(16) . . ?
B11A B6A B5A 108.44(19) . . ?
B11A B6A H6AA 121.9 . . ?
C2 B7 B3 59.63(15) . . ?
C2 B7 H7B 123.5 . . ?
C2 B7 B8 106.41(19) . . ?
C2 B7 B11 58.66(15) . . ?
C2 B7 B12 105.78(19) . . ?
B3 B7 H7B 121.9 . . ?
B8 B7 B3 59.61(15) . . ?
B8 B7 H7B 121.8 . . ?
B8 B7 B11 108.3(2) . . ?
B11 B7 B3 107.64(19) . . ?
B11 B7 H7B 121.7 . . ?
B12 B7 B3 107.5(2) . . ?
B12 B7 H7B 122.2 . . ?
B12 B7 B8 60.26(16) . . ?
B12 B7 B11 60.06(16) . . ?
C2A B7A B3A 59.56(15) . . ?
C2A B7A H7AA 123.7 . . ?
C2A B7A B8A 106.06(19) . . ?
C2A B7A B11A 58.61(15) . . ?
C2A B7A B12A 105.45(19) . . ?
B3A B7A H7AA 122.0 . . ?
B3A B7A B8A 59.40(16) . . ?
B3A B7A B11A 107.59(19) . . ?
B3A B7A B12A 107.2(2) . . ?
B8A B7A H7AA 122.0 . . ?
B8A B7A B11A 108.2(2) . . ?
B11A B7A H7AA 121.7 . . ?
B12A B7A H7AA 122.4 . . ?
B12A B7A B8A 60.15(16) . . ?
B12A B7A B11A 60.03(16) . . ?
B3 B8 B4 60.22(15) . . ?
B3 B8 B7 60.28(16) . . ?
B3 B8 H8B 121.8 . . ?
B3 B8 B9 107.61(19) . . ?
B3 B8 B12 107.67(19) . . ?
B4 B8 B7 108.70(19) . . ?
B4 B8 H8B 121.4 . . ?
B4 B8 B9 59.86(16) . . ?
B4 B8 B12 108.0(2) . . ?
B7 B8 H8B 121.5 . . ?
B7 B8 B9 107.8(2) . . ?
B7 B8 B12 59.76(16) . . ?
B9 B8 H8B 122.1 . . ?
B12 B8 H8B 122.0 . . ?
B12 B8 B9 59.75(16) . . ?
B3A B8A B4A 60.28(15) . . ?
B3A B8A B7A 60.21(16) . . ?
B3A B8A H8AA 121.7 . . ?
B3A B8A B9A 107.60(19) . . ?
B3A B8A B12A 107.7(2) . . ?
B4A B8A B7A 108.61(19) . . ?
B4A B8A H8AA 121.5 . . ?
B4A B8A B9A 59.76(15) . . ?
B4A B8A B12A 107.7(2) . . ?
B7A B8A H8AA 121.4 . . ?
B7A B8A B9A 107.7(2) . . ?
B7A B8A B12A 59.92(16) . . ?
B9A B8A H8AA 122.2 . . ?
B12A B8A H8AA 122.1 . . ?
B12A B8A B9A 59.52(16) . . ?
B4 B9 B8 59.67(16) . . ?
B4 B9 H9 121.7 . . ?
B4 B9 B10 108.07(19) . . ?
B4 B9 B12 108.0(2) . . ?
B5 B9 B4 60.34(15) . . ?
B5 B9 B8 107.83(19) . . ?
B5 B9 H9 121.7 . . ?
B5 B9 B10 59.79(15) . . ?
B5 B9 B12 108.02(19) . . ?
B8 B9 H9 122.0 . . ?
B10 B9 B8 107.8(2) . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B8 59.95(16) . . ?
B12 B9 H9 121.7 . . ?
B12 B9 B10 60.12(16) . . ?
B4A B9A B8A 59.75(15) . . ?
B4A B9A H9A 121.8 . . ?
B4A B9A B10A 107.92(19) . . ?
B5A B9A B4A 60.14(15) . . ?
B5A B9A B8A 108.01(19) . . ?
B5A B9A H9A 121.6 . . ?
B5A B9A B10A 59.94(16) . . ?
B5A B9A B12A 108.4(2) . . ?
B8A B9A H9A 121.8 . . ?
B10A B9A B8A 108.0(2) . . ?
B10A B9A H9A 121.7 . . ?
B12A B9A B4A 108.16(19) . . ?
B12A B9A B8A 60.16(16) . . ?
B12A B9A H9A 121.4 . . ?
B12A B9A B10A 60.23(16) . . ?
B5 B10 B9 59.73(16) . . ?
B5 B10 H10B 121.5 . . ?
B5 B10 B11 108.65(19) . . ?
B5 B10 B12 107.63(19) . . ?
B6 B10 B5 60.50(15) . . ?
B6 B10 B9 107.89(19) . . ?
B6 B10 H10B 121.7 . . ?
B6 B10 B11 60.11(15) . . ?
B6 B10 B12 107.58(19) . . ?
B9 B10 H10B 122.0 . . ?
B11 B10 B9 107.9(2) . . ?
B11 B10 H10B 121.5 . . ?
B11 B10 B12 59.83(16) . . ?
B12 B10 B9 59.70(16) . . ?
B12 B10 H10B 122.2 . . ?
B5A B10A B9A 59.68(16) . . ?
B5A B10A H10C 121.4 . . ?
B5A B10A B11A 109.00(19) . . ?
B5A B10A B12A 107.70(19) . . ?
B6A B10A B5A 60.53(15) . . ?
B6A B10A B9A 107.85(19) . . ?
B6A B10A H10C 121.5 . . ?
B6A B10A B11A 60.37(16) . . ?
B6A B10A B12A 107.88(19) . . ?
B9A B10A H10C 122.1 . . ?
B9A B10A B12A 59.58(16) . . ?
B11A B10A B9A 108.0(2) . . ?
B11A B10A H10C 121.2 . . ?
B11A B10A B12A 60.04(16) . . ?
B12A B10A H10C 122.1 . . ?
C2 B11 B6 59.57(15) . . ?
C2 B11 B7 58.49(15) . . ?
C2 B11 B10 106.24(19) . . ?
C2 B11 H11 123.7 . . ?
C2 B11 B12 105.49(19) . . ?
B6 B11 B7 107.52(19) . . ?
B6 B11 B10 59.68(15) . . ?
B6 B11 H11 121.8 . . ?
B6 B11 B12 107.67(19) . . ?
B7 B11 H11 121.9 . . ?
B10 B11 B7 108.2(2) . . ?
B10 B11 H11 121.8 . . ?
B10 B11 B12 60.37(16) . . ?
B12 B11 B7 59.86(16) . . ?
B12 B11 H11 122.3 . . ?
C2A B11A B6A 59.37(14) . . ?
C2A B11A B7A 58.45(15) . . ?
C2A B11A B10A 105.81(19) . . ?
C2A B11A H11A 123.9 . . ?
C2A B11A B12A 105.24(19) . . ?
B6A B11A B7A 107.32(19) . . ?
B6A B11A H11A 122.0 . . ?
B6A B11A B12A 107.3(2) . . ?
B7A B11A H11A 121.9 . . ?
B10A B11A B6A 59.46(15) . . ?
B10A B11A B7A 108.0(2) . . ?
B10A B11A H11A 122.1 . . ?
B10A B11A B12A 60.16(16) . . ?
B12A B11A B7A 59.91(16) . . ?
B12A B11A H11A 122.4 . . ?
B7 B12 B8 59.97(16) . . ?
B7 B12 B9 108.4(2) . . ?
B7 B12 B10 107.88(19) . . ?
B7 B12 B11 60.08(16) . . ?
B7 B12 H12 121.7 . . ?
B8 B12 B10 108.1(2) . . ?
B8 B12 H12 121.6 . . ?
B9 B12 B8 60.30(16) . . ?
B9 B12 B10 60.18(16) . . ?
B9 B12 H12 121.3 . . ?
B10 B12 H12 121.8 . . ?
B11 B12 B8 108.11(19) . . ?
B11 B12 B9 108.28(19) . . ?
B11 B12 B10 59.79(16) . . ?
B11 B12 H12 121.7 . . ?
B7A B12A B8A 59.92(16) . . ?
B7A B12A B10A 107.82(19) . . ?
B7A B12A B11A 60.06(16) . . ?
B7A B12A H12A 121.7 . . ?
B8A B12A B10A 108.10(19) . . ?
B8A B12A H12A 121.6 . . ?
B9A B12A B7A 108.36(19) . . ?
B9A B12A B8A 60.32(16) . . ?
B9A B12A B10A 60.19(16) . . ?
B9A B12A B11A 108.33(19) . . ?
B9A B12A H12A 121.3 . . ?
B10A B12A H12A 121.8 . . ?
B11A B12A B8A 108.08(19) . . ?
B11A B12A B10A 59.80(16) . . ?
B11A B12A H12A 121.7 . . ?
C2S C1S C7S 120.2(3) . . ?
C6S C1S C2S 119.4(4) . . ?
C6S C1S C7S 120.4(3) . . ?
C1S C2S H2S 119.3 . . ?
C3S C2S C1S 121.4(4) . . ?
C3S C2S H2S 119.3 . . ?
C2S C3S H3S 119.7 . . ?
C4S C3S C2S 120.5(5) . . ?
C4S C3S H3S 119.7 . . ?
C3S C4S H4S 119.8 . . ?
C3S C4S C5S 120.4(4) . . ?
C5S C4S H4S 119.8 . . ?
C4S C5S H5S 120.6 . . ?
C6S C5S C4S 118.8(4) . . ?
C6S C5S H5S 120.6 . . ?
C1S C6S C5S 119.6(4) . . ?
C1S C6S H6S 120.2 . . ?
C5S C6S H6S 120.2 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 128.3(7) . . ?
C9S C8S C14S 114.6(7) . . ?
C13S C8S C14S 117.0(7) . . ?
C8S C9S H9S 119.4 . . ?
C8S C9S C10S 121.2(8) . . ?
C10S C9S H9S 119.4 . . ?
C9S C10S H10S 119.4 . . ?
C11S C10S C9S 121.3(8) . . ?
C11S C10S H10S 119.4 . . ?
C10S C11S H11S 121.6 . . ?
C10S C11S C12S 116.7(9) . . ?
C12S C11S H11S 121.6 . . ?
C11S C12S H12S 118.9 . . ?
C11S C12S C13S 122.2(7) . . ?
C13S C12S H12S 118.9 . . ?
C8S C13S C12S 110.2(7) . . ?
C8S C13S H13S 124.9 . . ?
C12S C13S H13S 124.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 S1 -23.65(16) . . . . ?
C1 C2 C3 C4 -81.2(3) . . . . ?
C1 C2 C3 C8 102.7(3) . . . . ?
C1A C2A C3A S2 -20.90(15) . . . . ?
C1A C2A C3A C4A -102.3(3) . . . . ?
C1A C2A C3A C8A 81.6(3) . . . . ?
C2 C1 C9 C10 -90.6(3) . . . . ?
C2A C1A C9A C10A -84.4(3) . . . . ?


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

data_1_15srv041
_database_code_depnum_ccdc_archive 'CCDC 2070456'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2015-02-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H18 F6 S2'
_chemical_formula_sum            'C31 H18 F6 S2'
_chemical_formula_weight         568.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H18 F6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.7814(2)
_cell_length_b                   14.0893(3)
_cell_length_c                   18.4393(4)
_cell_angle_alpha                100.450(2)
_cell_angle_beta                 101.1462(19)
_cell_angle_gamma                101.4357(19)
_cell_volume                     2622.32(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11803
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.6900
_cell_measurement_theta_min      1.5700
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51544
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337 -178.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   57.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   98.0000   91.2753 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587  -38.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   81.0000  -99.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega  -19.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega    5.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega  -97.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  -57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -178.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega    3.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega  -15.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   19.0000  120.0000 117
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0226809000
_diffrn_orient_matrix_UB_12      -0.0173058000
_diffrn_orient_matrix_UB_13      0.0327147000
_diffrn_orient_matrix_UB_21      0.0558901000
_diffrn_orient_matrix_UB_22      0.0404053000
_diffrn_orient_matrix_UB_23      0.0110673000
_diffrn_orient_matrix_UB_31      -0.0337259000
_diffrn_orient_matrix_UB_32      0.0291782000
_diffrn_orient_matrix_UB_33      0.0207135000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10793
_reflns_number_total             13949
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13949
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+3.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
 F5B-C18B \\sim F5C-C18C \\sim F6B-C18B \\sim F6C-C18C \\sim F4B-C17B \\sim
F4C-C17C \\sim F3C-C17C ~
 F1B-C16B \\sim F1C-C16C \\sim F2B-C16B \\sim F2C-C16C
 with sigma of 0.01
3. Others
 Fixed Sof: F1B(0.4) F1C(0.6) F2B(0.4) F2C(0.6) F3B(0.4) F3C(0.6) F4B(0.4)
 F4C(0.6) F5B(0.4) F5C(0.6) F6C(0.6) F6B(0.4) C16B(0.4) C16C(0.6) C17B(0.4)
 C17C(0.6) C18B(0.4) C18C(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C8(H8), C8A(H8A), C10(H10), C10A(H10A), C4B(H4B), C4C(H4C), C5B(H5B), C5C(H5C),
  C6B(H6B), C6C(H6C), C7B(H7B), C7C(H7C), C8B(H8B), C8C(H8C), C10B(H10B),
 C10C(H10C)
4.b Idealised Me refined as rotating group:
 C13(H13G,H13H,H13I), C13A(H13J,H13K,H13L), C13B(H13A,H13B,H13C), C13C(H13D,
 H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.62446(6) -0.04611(4) 0.32084(3) 0.02276(13) Uani 1 d . . .
S2 S 1.05320(6) 0.32251(4) 0.42494(3) 0.02490(13) Uani 1 d . . .
F1 F 1.09227(14) 0.24320(11) 0.16461(9) 0.0309(3) Uani 1 d . . .
F2 F 0.89330(15) 0.24207(11) 0.11227(8) 0.0294(3) Uani 1 d . . .
F3 F 1.06577(18) 0.05814(13) 0.10842(10) 0.0413(4) Uani 1 d . . .
F4 F 0.93062(19) 0.09218(12) 0.01843(9) 0.0417(4) Uani 1 d . . .
F5 F 0.8572(2) -0.07605(11) 0.09871(10) 0.0470(5) Uani 1 d . . .
F6 F 0.72722(17) 0.01607(13) 0.06656(9) 0.0417(4) Uani 1 d . . .
C1 C 0.6878(2) -0.22794(17) 0.30131(14) 0.0239(5) Uani 1 d . . .
C1A C 1.0342(2) 0.49854(18) 0.38426(14) 0.0242(5) Uani 1 d . . .
C2 C 0.6767(2) -0.30879(17) 0.31449(14) 0.0241(5) Uani 1 d . . .
C2A C 1.0595(2) 0.58753(18) 0.40227(13) 0.0244(5) Uani 1 d . . .
C3 C 0.6730(2) -0.40496(17) 0.33150(14) 0.0218(4) Uani 1 d . . .
C3A C 1.0902(2) 0.69399(17) 0.42279(13) 0.0223(5) Uani 1 d . . .
C4 C 0.6506(3) -0.48915(18) 0.27348(15) 0.0280(5) Uani 1 d . . .
H4 H 0.6356 -0.4837 0.2221 0.034 Uiso 1 calc . . R
C4A C 1.2007(3) 0.74715(18) 0.47980(14) 0.0262(5) Uani 1 d . . .
H4A H 1.2570 0.7125 0.5044 0.031 Uiso 1 calc . . R
C5 C 0.6501(3) -0.58131(18) 0.29077(17) 0.0326(6) Uani 1 d . . .
H5 H 0.6347 -0.6388 0.2511 0.039 Uiso 1 calc . . R
C5A C 1.2284(3) 0.84998(19) 0.50048(15) 0.0298(5) Uani 1 d . . .
H5A H 1.3035 0.8855 0.5392 0.036 Uiso 1 calc . . R
C6 C 0.6719(3) -0.58937(18) 0.36559(16) 0.0310(6) Uani 1 d . . .
H6 H 0.6716 -0.6525 0.3771 0.037 Uiso 1 calc . . R
C6A C 1.1471(3) 0.90154(19) 0.46499(17) 0.0349(6) Uani 1 d . . .
H6A H 1.1661 0.9721 0.4797 0.042 Uiso 1 calc . . R
C7 C 0.6940(3) -0.5066(2) 0.42356(16) 0.0321(6) Uani 1 d . . .
H7 H 0.7089 -0.5126 0.4748 0.039 Uiso 1 calc . . R
C7A C 1.0384(3) 0.8500(2) 0.40813(18) 0.0369(6) Uani 1 d . . .
H7A H 0.9828 0.8852 0.3838 0.044 Uiso 1 calc . . R
C8 C 0.6946(3) -0.41408(18) 0.40686(14) 0.0276(5) Uani 1 d . . .
H8 H 0.7096 -0.3570 0.4468 0.033 Uiso 1 calc . . R
C8A C 1.0103(3) 0.7468(2) 0.38649(16) 0.0307(5) Uani 1 d . . .
H8A H 0.9363 0.7119 0.3468 0.037 Uiso 1 calc . . R
C9 C 0.7057(2) -0.13169(16) 0.28514(13) 0.0217(4) Uani 1 d . . .
C9A C 1.0111(2) 0.39360(17) 0.36098(13) 0.0214(4) Uani 1 d . . .
C10 C 0.7821(2) -0.09344(16) 0.24124(13) 0.0216(4) Uani 1 d . . .
H10 H 0.8330 -0.1295 0.2158 0.026 Uiso 1 calc . . R
C10A C 0.9633(2) 0.33498(16) 0.28916(13) 0.0207(4) Uani 1 d . . .
H10A H 0.9347 0.3599 0.2460 0.025 Uiso 1 calc . . R
C11 C 0.7777(2) 0.00647(16) 0.23746(13) 0.0199(4) Uani 1 d . . .
C11A C 0.9609(2) 0.23245(16) 0.28567(12) 0.0182(4) Uani 1 d . . .
C12 C 0.6951(2) 0.04233(16) 0.27803(13) 0.0204(4) Uani 1 d . . .
C12A C 1.0081(2) 0.21453(17) 0.35580(13) 0.0209(4) Uani 1 d . . .
C13 C 0.6630(2) 0.14185(17) 0.28767(15) 0.0246(5) Uani 1 d . . .
H13G H 0.5748 0.1352 0.2959 0.037 Uiso 1 calc . . GR
H13H H 0.6676 0.1672 0.2419 0.037 Uiso 1 calc . . GR
H13I H 0.7256 0.1883 0.3316 0.037 Uiso 1 calc . . GR
C13A C 1.0265(2) 0.11920(18) 0.37637(14) 0.0262(5) Uani 1 d . . .
H13J H 1.1010 0.1337 0.4201 0.039 Uiso 1 calc . . GR
H13K H 1.0429 0.0758 0.3331 0.039 Uiso 1 calc . . GR
H13L H 0.9478 0.0858 0.3894 0.039 Uiso 1 calc . . GR
C14 C 0.8512(2) 0.06330(16) 0.19381(13) 0.0202(4) Uani 1 d . . .
C15 C 0.9230(2) 0.15864(16) 0.21345(12) 0.0184(4) Uani 1 d . . .
C16 C 0.9681(2) 0.18775(17) 0.14652(13) 0.0215(4) Uani 1 d . . .
C17 C 0.9530(3) 0.08819(19) 0.09124(14) 0.0282(5) Uani 1 d . . .
C18 C 0.8440(3) 0.01802(17) 0.11187(14) 0.0280(5) Uani 1 d . . .
S3 S 0.36277(6) 0.61000(5) 0.34802(3) 0.02545(13) Uani 1 d . . .
S4 S 0.46463(6) 0.83471(5) 0.11705(4) 0.02647(14) Uani 1 d . . .
F1B F -0.0151(5) 0.6408(4) -0.0043(3) 0.0565(13) Uiso 0.40 d A 1 D
F1C F -0.0173(3) 0.7043(2) 0.01183(15) 0.0333(6) Uiso 0.60 d A 2 D
F2B F -0.0471(5) 0.7639(4) 0.0708(3) 0.0536(12) Uiso 0.40 d A 1 D
F2C F -0.0540(3) 0.76906(19) 0.11883(16) 0.0337(6) Uiso 0.60 d A 2 D
F3B F -0.2177(6) 0.5536(5) 0.0421(3) 0.0655(15) Uiso 0.40 d A 1 .
F3C F -0.1255(3) 0.5260(2) 0.01659(15) 0.0355(6) Uiso 0.60 d A 2 D
F4B F -0.1765(6) 0.6608(4) 0.1408(3) 0.0667(15) Uiso 0.40 d A 1 D
F4C F -0.2294(3) 0.6050(2) 0.08626(16) 0.0366(6) Uiso 0.60 d A 2 D
F5B F -0.0457(4) 0.4561(3) 0.1003(3) 0.0365(9) Uiso 0.40 d A 1 D
F5C F -0.0626(3) 0.45983(19) 0.13605(17) 0.0333(6) Uiso 0.60 d A 2 D
F6C F -0.0938(3) 0.5855(2) 0.21082(16) 0.0372(6) Uiso 0.60 d A 2 D
F6B F -0.0879(4) 0.5344(3) 0.2005(2) 0.0364(9) Uiso 0.40 d A 1 D
C1B C 0.3185(2) 0.4054(2) 0.31607(15) 0.0278(5) Uani 1 d . . .
C1C C 0.3915(3) 1.01009(19) 0.11422(15) 0.0289(5) Uani 1 d . . .
C2B C 0.3363(2) 0.3311(2) 0.33453(15) 0.0288(5) Uani 1 d . . .
C2C C 0.4218(2) 1.09434(19) 0.10813(14) 0.0279(5) Uani 1 d . . .
C3B C 0.3544(2) 0.24092(19) 0.35628(15) 0.0269(5) Uani 1 d . . .
C3C C 0.4564(2) 1.19392(18) 0.09799(14) 0.0258(5) Uani 1 d . . .
C4B C 0.3140(3) 0.1504(2) 0.30255(17) 0.0329(6) Uani 1 d . . .
H4B H 0.2763 0.1483 0.2511 0.039 Uiso 1 calc . . R
C4C C 0.5795(3) 1.23206(19) 0.08743(15) 0.0283(5) Uani 1 d . . .
H4C H 0.6415 1.1926 0.0880 0.034 Uiso 1 calc . . R
C5B C 0.3291(3) 0.0629(2) 0.3247(2) 0.0403(7) Uani 1 d . . .
H5B H 0.3018 0.0014 0.2882 0.048 Uiso 1 calc . . R
C5C C 0.6117(3) 1.3281(2) 0.07607(16) 0.0338(6) Uani 1 d . . .
H5C H 0.6955 1.3539 0.0686 0.041 Uiso 1 calc . . R
C6B C 0.3833(3) 0.0651(2) 0.3995(2) 0.0426(7) Uani 1 d . . .
H6B H 0.3927 0.0052 0.4143 0.051 Uiso 1 calc . . R
C6C C 0.5224(3) 1.3860(2) 0.07564(16) 0.0375(6) Uani 1 d . . .
H6C H 0.5448 1.4515 0.0680 0.045 Uiso 1 calc . . R
C7B C 0.4239(3) 0.1545(3) 0.45256(19) 0.0428(7) Uani 1 d . . .
H7B H 0.4609 0.1559 0.5040 0.051 Uiso 1 calc . . R
C7C C 0.4008(3) 1.3489(2) 0.0863(2) 0.0468(8) Uani 1 d . . .
H7C H 0.3394 1.3889 0.0858 0.056 Uiso 1 calc . . R
C8B C 0.4112(3) 0.2426(2) 0.43146(17) 0.0350(6) Uani 1 d . . .
H8B H 0.4411 0.3040 0.4682 0.042 Uiso 1 calc . . R
C8C C 0.3677(3) 1.2537(2) 0.0978(2) 0.0416(7) Uani 1 d . . .
H8C H 0.2839 1.2289 0.1055 0.050 Uiso 1 calc . . R
C9B C 0.2907(2) 0.49104(18) 0.29311(14) 0.0241(5) Uani 1 d . . .
C9C C 0.3545(2) 0.90880(18) 0.11810(14) 0.0260(5) Uani 1 d . . .
C10B C 0.2025(2) 0.49391(17) 0.22993(14) 0.0232(5) Uani 1 d . . .
H10B H 0.1526 0.4363 0.1927 0.028 Uiso 1 calc . . R
C10C C 0.2352(2) 0.85562(17) 0.12027(14) 0.0256(5) Uani 1 d . . .
H10C H 0.1615 0.8830 0.1204 0.031 Uiso 1 calc . . R
C11B C 0.1930(2) 0.59253(17) 0.22572(13) 0.0210(4) Uani 1 d . . .
C11C C 0.2331(2) 0.75413(17) 0.12229(13) 0.0222(5) Uani 1 d . . .
C12B C 0.2751(2) 0.66401(17) 0.28637(13) 0.0219(4) Uani 1 d . . .
C12C C 0.3513(2) 0.73221(17) 0.12079(13) 0.0233(5) Uani 1 d . . .
C13B C 0.2928(3) 0.77433(18) 0.30345(14) 0.0274(5) Uani 1 d . . .
H13A H 0.3168 0.8005 0.3586 0.041 Uiso 1 calc . . GR
H13B H 0.2112 0.7904 0.2818 0.041 Uiso 1 calc . . GR
H13C H 0.3619 0.8045 0.2812 0.041 Uiso 1 calc . . GR
C13C C 0.3902(3) 0.63548(19) 0.12011(15) 0.0288(5) Uani 1 d . . .
H13D H 0.4563 0.6315 0.0906 0.043 Uiso 1 calc . . GR
H13E H 0.3137 0.5801 0.0970 0.043 Uiso 1 calc . . GR
H13F H 0.4261 0.6318 0.1723 0.043 Uiso 1 calc . . GR
C14B C 0.0993(2) 0.61368(16) 0.16532(13) 0.0212(4) Uani 1 d . . .
C15B C 0.1142(2) 0.68385(17) 0.12466(13) 0.0221(4) Uani 1 d A . .
C16B C -0.0145(7) 0.6763(5) 0.0680(4) 0.0212(15) Uiso 0.40 d A 1 D
C16C C -0.0157(5) 0.6922(4) 0.0840(3) 0.0259(11) Uiso 0.60 d A 2 D
C17B C -0.1178(7) 0.6076(5) 0.0968(4) 0.0238(15) Uiso 0.40 d A 1 D
C17C C -0.1096(4) 0.5919(3) 0.0797(3) 0.0244(10) Uiso 0.60 d A 2 D
C18B C -0.0376(8) 0.5477(5) 0.1396(4) 0.0190(17) Uiso 0.40 d A 1 D
C18C C -0.0428(6) 0.5607(3) 0.1516(3) 0.0250(13) Uiso 0.60 d A 2 D


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.734(2) . ?
S1 C12 1.723(2) . ?
S2 C9A 1.732(2) . ?
S2 C12A 1.715(2) . ?
F1 C16 1.353(3) . ?
F2 C16 1.363(3) . ?
F3 C17 1.364(3) . ?
F4 C17 1.331(3) . ?
F5 C18 1.344(3) . ?
F6 C18 1.362(3) . ?
C1 C2 1.195(3) . ?
C1 C9 1.425(3) . ?
C1A C2A 1.198(3) . ?
C1A C9A 1.419(3) . ?
C2 C3 1.440(3) . ?
C2A C3A 1.432(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.398(3) . ?
C3A C4A 1.401(3) . ?
C3A C8A 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.391(4) . ?
C8 H8 0.9500 . ?
C8A H8A 0.9500 . ?
C9 C10 1.365(3) . ?
C9A C10A 1.368(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.432(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.429(3) . ?
C11 C12 1.381(3) . ?
C11 C14 1.465(3) . ?
C11A C12A 1.382(3) . ?
C11A C15 1.463(3) . ?
C12 C13 1.498(3) . ?
C12A C13A 1.500(3) . ?
C13 H13G 0.9800 . ?
C13 H13H 0.9800 . ?
C13 H13I 0.9800 . ?
C13A H13J 0.9800 . ?
C13A H13K 0.9800 . ?
C13A H13L 0.9800 . ?
C14 C15 1.356(3) . ?
C14 C18 1.510(3) . ?
C15 C16 1.505(3) . ?
C16 C17 1.536(3) . ?
C17 C18 1.534(4) . ?
S3 C9B 1.733(3) . ?
S3 C12B 1.717(2) . ?
S4 C9C 1.730(3) . ?
S4 C12C 1.718(2) . ?
F1B C16B 1.335(6) . ?
F1C C16C 1.369(5) . ?
F2B C16B 1.343(6) . ?
F2C C16C 1.335(5) . ?
F3B C17B 1.317(9) . ?
F3C C17C 1.309(5) . ?
F4B C17B 1.336(6) . ?
F4C C17C 1.366(5) . ?
F5B C18B 1.339(6) . ?
F5C C18C 1.362(5) . ?
F6C C18C 1.337(5) . ?
F6B C18B 1.364(6) . ?
C1B C2B 1.196(4) . ?
C1B C9B 1.416(3) . ?
C1C C2C 1.199(3) . ?
C1C C9C 1.422(3) . ?
C2B C3B 1.437(3) . ?
C2C C3C 1.434(3) . ?
C3B C4B 1.398(4) . ?
C3B C8B 1.397(4) . ?
C3C C4C 1.394(3) . ?
C3C C8C 1.394(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.396(4) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.393(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.381(5) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.380(4) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.381(5) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.376(5) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.390(4) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.384(4) . ?
C8B H8B 0.9500 . ?
C8C H8C 0.9500 . ?
C9B C10B 1.367(3) . ?
C9C C10C 1.367(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.428(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.433(3) . ?
C11B C12B 1.380(3) . ?
C11B C14B 1.468(3) . ?
C11C C12C 1.373(3) . ?
C11C C15B 1.470(3) . ?
C12B C13B 1.494(3) . ?
C12C C13C 1.502(3) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C13C H13D 0.9800 . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C14B C15B 1.348(3) . ?
C14B C18B 1.514(8) . ?
C14B C18C 1.516(6) . ?
C15B C16B 1.540(7) . ?
C15B C16C 1.493(6) . ?
C16B C17B 1.564(10) . ?
C16C C17C 1.546(7) . ?
C17B C18B 1.534(10) . ?
C17C C18C 1.560(7) . ?

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
C12 S1 C9 92.76(11) . . ?
C12A S2 C9A 93.02(11) . . ?
C2 C1 C9 177.9(3) . . ?
C2A C1A C9A 176.4(3) . . ?
C1 C2 C3 176.0(3) . . ?
C1A C2A C3A 179.2(3) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 C8 119.4(2) . . ?
C8 C3 C2 120.0(2) . . ?
C4A C3A C2A 120.6(2) . . ?
C8A C3A C2A 120.6(2) . . ?
C8A C3A C4A 118.8(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.3(2) . . ?
C5A C4A H4A 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.5(2) . . ?
C6A C5A H5A 119.8 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A C5A 119.8(2) . . ?
C7A C6A H6A 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C6A C7A H7A 119.9 . . ?
C6A C7A C8A 120.2(3) . . ?
C8A C7A H7A 119.9 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C3A C8A H8A 119.8 . . ?
C7A C8A C3A 120.4(3) . . ?
C7A C8A H8A 119.8 . . ?
C1 C9 S1 121.41(18) . . ?
C10 C9 S1 110.70(17) . . ?
C10 C9 C1 127.9(2) . . ?
C1A C9A S2 121.32(18) . . ?
C10A C9A S2 110.42(17) . . ?
C10A C9A C1A 128.2(2) . . ?
C9 C10 H10 123.4 . . ?
C9 C10 C11 113.1(2) . . ?
C11 C10 H10 123.4 . . ?
C9A C10A H10A 123.4 . . ?
C9A C10A C11A 113.2(2) . . ?
C11A C10A H10A 123.4 . . ?
C10 C11 C14 123.3(2) . . ?
C12 C11 C10 112.8(2) . . ?
C12 C11 C14 124.0(2) . . ?
C10A C11A C15 121.9(2) . . ?
C12A C11A C10A 112.7(2) . . ?
C12A C11A C15 125.2(2) . . ?
C11 C12 S1 110.62(16) . . ?
C11 C12 C13 129.1(2) . . ?
C13 C12 S1 120.24(17) . . ?
C11A C12A S2 110.70(17) . . ?
C11A C12A C13A 129.6(2) . . ?
C13A C12A S2 119.66(17) . . ?
C12 C13 H13G 109.5 . . ?
C12 C13 H13H 109.5 . . ?
C12 C13 H13I 109.5 . . ?
H13G C13 H13H 109.5 . . ?
H13G C13 H13I 109.5 . . ?
H13H C13 H13I 109.5 . . ?
C12A C13A H13J 109.5 . . ?
C12A C13A H13K 109.5 . . ?
C12A C13A H13L 109.5 . . ?
H13J C13A H13K 109.5 . . ?
H13J C13A H13L 109.5 . . ?
H13K C13A H13L 109.5 . . ?
C11 C14 C18 119.9(2) . . ?
C15 C14 C11 129.8(2) . . ?
C15 C14 C18 110.1(2) . . ?
C11A C15 C16 118.38(19) . . ?
C14 C15 C11A 131.2(2) . . ?
C14 C15 C16 110.45(19) . . ?
F1 C16 F2 106.11(18) . . ?
F1 C16 C15 113.54(19) . . ?
F1 C16 C17 111.2(2) . . ?
F2 C16 C15 112.30(18) . . ?
F2 C16 C17 109.41(19) . . ?
C15 C16 C17 104.30(18) . . ?
F3 C17 C16 108.0(2) . . ?
F3 C17 C18 109.0(2) . . ?
F4 C17 F3 107.7(2) . . ?
F4 C17 C16 114.3(2) . . ?
F4 C17 C18 114.6(2) . . ?
C18 C17 C16 102.90(19) . . ?
F5 C18 F6 106.1(2) . . ?
F5 C18 C14 114.6(2) . . ?
F5 C18 C17 111.4(2) . . ?
F6 C18 C14 110.9(2) . . ?
F6 C18 C17 109.3(2) . . ?
C14 C18 C17 104.52(19) . . ?
C12B S3 C9B 92.86(12) . . ?
C12C S4 C9C 92.52(12) . . ?
C2B C1B C9B 177.2(3) . . ?
C2C C1C C9C 177.6(3) . . ?
C1B C2B C3B 178.6(3) . . ?
C1C C2C C3C 178.0(3) . . ?
C4B C3B C2B 120.3(2) . . ?
C8B C3B C2B 120.4(2) . . ?
C8B C3B C4B 119.3(2) . . ?
C4C C3C C2C 120.2(2) . . ?
C8C C3C C2C 120.8(2) . . ?
C8C C3C C4C 118.9(2) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.8(3) . . ?
C5B C4B H4B 120.1 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0(3) . . ?
C5C C4C H4C 120.0 . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B C4B 120.5(3) . . ?
C6B C5B H5B 119.7 . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C C4C 120.2(3) . . ?
C6C C5C H5C 119.9 . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B C5B 119.8(3) . . ?
C7B C6B H6B 120.1 . . ?
C5C C6C H6C 119.9 . . ?
C7C C6C C5C 120.1(3) . . ?
C7C C6C H6C 119.9 . . ?
C6B C7B H7B 119.7 . . ?
C6B C7B C8B 120.6(3) . . ?
C8B C7B H7B 119.7 . . ?
C6C C7C H7C 119.9 . . ?
C6C C7C C8C 120.2(3) . . ?
C8C C7C H7C 119.9 . . ?
C3B C8B H8B 120.0 . . ?
C7B C8B C3B 120.0(3) . . ?
C7B C8B H8B 120.0 . . ?
C3C C8C H8C 119.7 . . ?
C7C C8C C3C 120.5(3) . . ?
C7C C8C H8C 119.7 . . ?
C1B C9B S3 122.1(2) . . ?
C10B C9B S3 110.60(18) . . ?
C10B C9B C1B 127.2(2) . . ?
C1C C9C S4 120.8(2) . . ?
C10C C9C S4 110.95(18) . . ?
C10C C9C C1C 128.2(2) . . ?
C9B C10B H10B 123.5 . . ?
C9B C10B C11B 113.0(2) . . ?
C11B C10B H10B 123.5 . . ?
C9C C10C H10C 123.6 . . ?
C9C C10C C11C 112.8(2) . . ?
C11C C10C H10C 123.6 . . ?
C10B C11B C14B 122.8(2) . . ?
C12B C11B C10B 112.9(2) . . ?
C12B C11B C14B 124.2(2) . . ?
C10C C11C C15B 121.6(2) . . ?
C12C C11C C10C 112.7(2) . . ?
C12C C11C C15B 125.7(2) . . ?
C11B C12B S3 110.61(17) . . ?
C11B C12B C13B 129.4(2) . . ?
C13B C12B S3 120.01(18) . . ?
C11C C12C S4 111.10(18) . . ?
C11C C12C C13C 129.9(2) . . ?
C13C C12C S4 118.98(18) . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C12C C13C H13D 109.5 . . ?
C12C C13C H13E 109.5 . . ?
C12C C13C H13F 109.5 . . ?
H13D C13C H13E 109.5 . . ?
H13D C13C H13F 109.5 . . ?
H13E C13C H13F 109.5 . . ?
C11B C14B C18B 118.8(3) . . ?
C11B C14B C18C 117.7(3) . . ?
C15B C14B C11B 130.4(2) . . ?
C15B C14B C18B 110.7(3) . . ?
C15B C14B C18C 111.2(3) . . ?
C18B C14B C18C 10.7(3) . . ?
C11C C15B C16B 119.2(3) . . ?
C11C C15B C16C 119.8(3) . . ?
C14B C15B C11C 129.7(2) . . ?
C14B C15B C16B 110.7(3) . . ?
C14B C15B C16C 110.2(3) . . ?
C16C C15B C16B 12.8(3) . . ?
F1B C16B F2B 106.4(5) . . ?
F1B C16B C15B 114.0(5) . . ?
F1B C16B C17B 112.5(6) . . ?
F2B C16B C15B 113.1(5) . . ?
F2B C16B C17B 107.6(5) . . ?
C15B C16B C17B 103.2(4) . . ?
F1C C16C C15B 112.4(4) . . ?
F1C C16C C17C 109.0(4) . . ?
F2C C16C F1C 106.1(3) . . ?
F2C C16C C15B 113.1(4) . . ?
F2C C16C C17C 111.7(4) . . ?
C15B C16C C17C 104.6(3) . . ?
F3B C17B F4B 101.4(6) . . ?
F3B C17B C16B 113.3(6) . . ?
F3B C17B C18B 114.8(6) . . ?
F4B C17B C16B 111.5(6) . . ?
F4B C17B C18B 112.8(6) . . ?
C18B C17B C16B 103.3(5) . . ?
F3C C17C F4C 107.9(4) . . ?
F3C C17C C16C 113.3(4) . . ?
F3C C17C C18C 113.2(4) . . ?
F4C C17C C16C 110.8(4) . . ?
F4C C17C C18C 109.5(4) . . ?
C16C C17C C18C 102.1(4) . . ?
F5B C18B F6B 105.4(5) . . ?
F5B C18B C14B 114.2(5) . . ?
F5B C18B C17B 114.7(6) . . ?
F6B C18B C14B 110.7(5) . . ?
F6B C18B C17B 107.0(6) . . ?
C14B C18B C17B 104.7(5) . . ?
F5C C18C C14B 112.7(4) . . ?
F5C C18C C17C 108.9(4) . . ?
F6C C18C F5C 106.5(4) . . ?
F6C C18C C14B 112.9(4) . . ?
F6C C18C C17C 112.3(4) . . ?
C14B C18C C17C 103.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C11 C14 C15 -135.0(3) . . . . ?
C10 C11 C14 C18 50.3(3) . . . . ?
C10A C11A C15 C14 -140.8(3) . . . . ?
C10A C11A C15 C16 39.3(3) . . . . ?
C12 C11 C14 C15 46.3(4) . . . . ?
C12 C11 C14 C18 -128.4(2) . . . . ?
C12A C11A C15 C14 45.1(4) . . . . ?
C12A C11A C15 C16 -134.7(2) . . . . ?
C10B C11B C14B C15B -137.3(3) . . . . ?
C10B C11B C14B C18B 40.7(4) . . . . ?
C10B C11B C14B C18C 52.8(4) . . . . ?
C10C C11C C15B C14B -138.8(3) . . . . ?
C10C C11C C15B C16B 48.7(4) . . . . ?
C10C C11C C15B C16C 34.1(4) . . . . ?
C12B C11B C14B C15B 46.8(4) . . . . ?
C12B C11B C14B C18B -135.2(3) . . . . ?
C12B C11B C14B C18C -123.1(3) . . . . ?
C12C C11C C15B C14B 42.0(4) . . . . ?
C12C C11C C15B C16B -130.4(3) . . . . ?
C12C C11C C15B C16C -145.1(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.1526 0.0001 0.0000 1.0002 0.0327 0.0111 0.0207
0 0 -1 0.1526 -0.0001 -0.0000 -1.0002 -0.0327 -0.0111 -0.0207
-1 1 0 0.1114 -1.0001 0.9999 0.0005 -0.0400 -0.0155 0.0629
1 -1 0 0.1475 1.0001 -0.9999 -0.0005 0.0400 0.0155 -0.0629
1 2 0 0.1698 0.9991 2.0003 -0.0003 -0.0120 0.1367 0.0247
0 -1 0 0.1854 0.0003 -1.0001 -0.0001 0.0173 -0.0404 -0.0292
1 -2 1 0.1739 1.0005 -1.9999 0.9996 0.0900 -0.0138 -0.0714
10 -17 4 0.1254 10.0038 -16.9993 3.9949 0.6518 -0.0835 -0.7506
3 -13 22 0.1803 3.0062 -13.0002 22.0016 1.0129 -0.1138 -0.0250


_olex2_submission_special_instructions 'No special instructions were received'
