#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:58:14 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128833
loop_
_publ_author_name
'Li, Chong'
'Aldred, Matthew P.'
'Harder, Rachel A.'
'Chen, Ying'
'Yufit, Dmitry S.'
'Zhu, Ming-Qiang'
'Fox, Mark A.'
_publ_section_title
;
 Carborane photochromism: a fatigue resistant carborane switch.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9466
_journal_page_last               9469
_journal_paper_doi               10.1039/d1cc03248h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C31 H38 B20 F6 S2, 1.5(C7 H8)'
_chemical_formula_sum            'C41.5 H50 B20 F6 S2'
_chemical_formula_weight         943.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.900(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9309(2)
_cell_length_b                   25.9004(5)
_cell_length_c                   17.5286(3)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.38
_cell_volume                     4837.35(16)
_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)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_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_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_source                   'IMuS microsource'
_diffrn_standards_number         0
_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_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
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.073
_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_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0633
_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
_reflns_number_gt                9013
_reflns_number_total             11671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc03248h2.cif
_cod_data_source_block           2_15srv037
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128833--7128834.cif.
;
_cod_original_cell_volume        4837.36(15)
_cod_original_formula_sum        'C41.50 H50 B20 F6 S2'
_cod_database_code               7128833
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
