#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:58:14 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128834.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_7128834
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 H18 F6 S2'
_chemical_formula_sum            'C31 H18 F6 S2'
_chemical_formula_weight         568.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-12
_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                100.450(2)
_cell_angle_beta                 101.1462(19)
_cell_angle_gamma                101.4357(19)
_cell_formula_units_Z            4
_cell_length_a                   10.7814(2)
_cell_length_b                   14.0893(3)
_cell_length_c                   18.4393(4)
_cell_measurement_reflns_used    11803
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.6900
_cell_measurement_theta_min      1.5700
_cell_volume                     2622.34(10)
_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)'
_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_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_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_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_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
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.079
_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_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0612
_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
_reflns_number_gt                10793
_reflns_number_total             13949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc03248h2.cif
_cod_data_source_block           1_15srv041
_cod_depositor_comments
'Adding full bibliography for 7128833--7128834.cif.'
_cod_original_cell_volume        2622.32(10)
_cod_database_code               7128834
_chemical_oxdiff_formula         'C31 H18 F6 S2'
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_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)
;
_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, -z'
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
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'
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
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_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_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) . . . . ?
