#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:45:07 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706643.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_7706643
loop_
_publ_author_name
'Jakubowski, Rafał'
'Pecyna, Jacek'
'Ali, Muhammad O.'
'Pietrzak, Anna'
'Friedli, Andrienne C.'
'Kaszyński, Piotr'
_publ_section_title
;
 Polar derivatives of
 [closo-1-CB₉H₁₀]⁻ and
 [closo-1-CB₁₁H₁₂]⁻ anions as high
 Δε additives to a nematic host: a comparison of the
 CH₂CH₂ and COO linking groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3671
_journal_page_last               3681
_journal_paper_doi               10.1039/d1dt00211b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H37 B11 O S'
_chemical_formula_sum            'C18 H37 B11 O S'
_chemical_formula_weight         420.44
_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     other
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.063(2)
_cell_angle_beta                 96.589(3)
_cell_angle_gamma                114.2550(10)
_cell_formula_units_Z            6
_cell_length_a                   14.8806(2)
_cell_length_b                   15.9923(3)
_cell_length_c                   17.1187(2)
_cell_measurement_reflns_used    61710
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.8520
_cell_measurement_theta_min      3.0530
_cell_volume                     3648.22(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_min         3.065
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: AcOEt/i-octane solution'
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+1.2851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12730
_reflns_number_total             13843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00211b2.cif
_cod_data_source_block           2B_3_b
_cod_depositor_comments
'Adding full bibliography for 7706642--7706645.cif.'
_cod_original_cell_volume        3648.22(10)
_cod_database_code               7706643
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_oxdiff_exptl_absorpt_empirical_full_max 1.323
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1C S 0.39080(2) 0.57711(2) -0.16396(2) 0.01984(7) Uani 1 1 d . . . . .
S1B S -0.02352(2) 0.10907(2) 0.47356(2) 0.02034(8) Uani 1 1 d . . . . .
S1A S 0.72756(2) 0.09504(2) 0.14284(2) 0.02062(8) Uani 1 1 d . . . . .
O8C O -0.12365(8) 0.47031(7) 0.40890(6) 0.0341(2) Uani 1 1 d . . . . .
O8B O 0.37033(7) 0.16568(7) -0.16972(6) 0.0326(2) Uani 1 1 d . . . . .
O8A O 0.22361(8) 0.28076(7) 0.64839(6) 0.0322(2) Uani 1 1 d . . . . .
C4B C 0.24783(10) 0.19499(8) 0.03261(7) 0.0211(3) Uani 1 1 d . . . . .
C2B C 0.16586(10) 0.11520(9) 0.14146(7) 0.0216(3) Uani 1 1 d . . . . .
H2BA H 0.222317 0.100240 0.153805 0.026 Uiso 1 1 calc R U . . .
H2BB H 0.116458 0.065284 0.102108 0.026 Uiso 1 1 calc R U . . .
C4C C 0.07524(10) 0.49465(9) 0.24959(8) 0.0244(3) Uani 1 1 d . . . . .
C14A C 0.77652(10) 0.13569(8) -0.03170(7) 0.0217(3) Uani 1 1 d . . . . .
H14A H 0.729949 0.161263 -0.050965 0.026 Uiso 1 1 calc R U . . .
C1B C 0.12053(9) 0.11812(8) 0.21702(7) 0.0182(2) Uani 1 1 d . . . . .
C2C C 0.10535(9) 0.44691(9) 0.11279(7) 0.0217(3) Uani 1 1 d . . . . .
H2CA H 0.093435 0.384140 0.120711 0.026 Uiso 1 1 calc R U . . .
H2CB H 0.041313 0.446551 0.093384 0.026 Uiso 1 1 calc R U . . .
C19A C 0.79083(10) 0.20779(9) 0.11218(7) 0.0223(3) Uani 1 1 d . . . . .
H19E H 0.742395 0.231549 0.095657 0.027 Uiso 1 1 calc R U . . .
H19F H 0.838501 0.250962 0.156675 0.027 Uiso 1 1 calc R U . . .
C18B C -0.07518(10) 0.22275(9) 0.57030(8) 0.0239(3) Uani 1 1 d . . . . .
H18C H -0.064339 0.285710 0.589101 0.029 Uiso 1 1 calc R U . . .
H18D H -0.053186 0.198365 0.614848 0.029 Uiso 1 1 calc R U . . .
C10A C 0.31688(11) 0.29879(9) 0.54448(8) 0.0295(3) Uani 1 1 d . . . . .
H10E H 0.294558 0.342363 0.529396 0.035 Uiso 1 1 calc R U . . .
C7B C 0.33516(10) 0.17741(9) -0.10078(8) 0.0234(3) Uani 1 1 d . . . . .
C3B C 0.20093(10) 0.20408(9) 0.10463(8) 0.0238(3) Uani 1 1 d . . . . .
H3BA H 0.144466 0.218154 0.089262 0.029 Uiso 1 1 calc R U . . .
H3BB H 0.249299 0.255024 0.143716 0.029 Uiso 1 1 calc R U . . .
C18A C 0.84518(9) 0.19979(9) 0.04344(7) 0.0216(3) Uani 1 1 d . . . . .
H18E H 0.894077 0.176986 0.061109 0.026 Uiso 1 1 calc R U . . .
H18F H 0.881172 0.261198 0.029946 0.026 Uiso 1 1 calc R U . . .
C19C C 0.47496(10) 0.52163(10) -0.15345(8) 0.0245(3) Uani 1 1 d . . . . .
H19A H 0.520537 0.547510 -0.103313 0.029 Uiso 1 1 calc R U . . .
H19B H 0.437061 0.455705 -0.153499 0.029 Uiso 1 1 calc R U . . .
C2A C 0.43260(9) 0.14108(9) 0.39029(7) 0.0227(3) Uani 1 1 d . . . . .
H2AA H 0.398584 0.176008 0.367887 0.027 Uiso 1 1 calc R U . . .
H2AB H 0.382027 0.079569 0.392577 0.027 Uiso 1 1 calc R U . . .
C1A C 0.50170(9) 0.13169(8) 0.33354(7) 0.0195(2) Uani 1 1 d . . . . .
C14B C -0.18727(9) 0.16383(8) 0.54164(7) 0.0205(2) Uani 1 1 d . . . . .
H14B H -0.207665 0.187994 0.495502 0.025 Uiso 1 1 calc R U . . .
C1C C 0.17219(9) 0.47535(8) 0.04919(7) 0.0191(2) Uani 1 1 d . . . . .
C18C C 0.53389(10) 0.53692(9) -0.22207(8) 0.0244(3) Uani 1 1 d . . . . .
H18A H 0.582565 0.511431 -0.213544 0.029 Uiso 1 1 calc R U . . .
H18B H 0.570286 0.603085 -0.221841 0.029 Uiso 1 1 calc R U . . .
C13B C -0.20886(10) 0.06282(9) 0.51492(8) 0.0228(3) Uani 1 1 d . . . . .
H13C H -0.186947 0.038519 0.559574 0.027 Uiso 1 1 calc R U . . .
H13D H -0.280511 0.027046 0.499669 0.027 Uiso 1 1 calc R U . . .
C15B C -0.25048(10) 0.16880(9) 0.60490(8) 0.0233(3) Uani 1 1 d . . . . .
H15C H -0.318630 0.122844 0.586606 0.028 Uiso 1 1 calc R U . . .
H15D H -0.225488 0.152092 0.653112 0.028 Uiso 1 1 calc R U . . .
C7A C 0.28675(10) 0.25499(9) 0.60996(8) 0.0241(3) Uani 1 1 d . . . . .
C14C C 0.46893(9) 0.49289(9) -0.30390(7) 0.0217(3) Uani 1 1 d . . . . .
H14C H 0.433590 0.425986 -0.303671 0.026 Uiso 1 1 calc R U . . .
C5B C 0.18908(10) 0.14985(9) -0.04106(8) 0.0244(3) Uani 1 1 d . . . . .
H5B H 0.119855 0.125717 -0.045948 0.029 Uiso 1 1 calc R U . . .
C12C C 0.32002(10) 0.51650(9) -0.26114(7) 0.0234(3) Uani 1 1 d . . . . .
H12A H 0.284594 0.450820 -0.258694 0.028 Uiso 1 1 calc R U . . .
H12B H 0.271115 0.539881 -0.277219 0.028 Uiso 1 1 calc R U . . .
C15C C 0.53389(10) 0.50761(9) -0.36878(8) 0.0246(3) Uani 1 1 d . . . . .
H15A H 0.490821 0.487676 -0.420225 0.030 Uiso 1 1 calc R U . . .
H15B H 0.576019 0.573415 -0.364880 0.030 Uiso 1 1 calc R U . . .
C11B C 0.35073(10) 0.22906(9) 0.03781(8) 0.0235(3) Uani 1 1 d . . . . .
H11B H 0.391192 0.257751 0.086776 0.028 Uiso 1 1 calc R U . . .
C3C C 0.14895(10) 0.51028(10) 0.19310(8) 0.0282(3) Uani 1 1 d . . . . .
H3CA H 0.205158 0.500548 0.217871 0.034 Uiso 1 1 calc R U . . .
H3CB H 0.174035 0.574334 0.183929 0.034 Uiso 1 1 calc R U . . .
C10B C 0.39518(10) 0.22158(9) -0.02798(8) 0.0235(3) Uani 1 1 d . . . . .
H10B H 0.464409 0.245944 -0.023202 0.028 Uiso 1 1 calc R U . . .
C13C C 0.39040(10) 0.53074(9) -0.32172(8) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.424574 0.596602 -0.323933 0.029 Uiso 1 1 calc R U . . .
H13B H 0.351008 0.500772 -0.373757 0.029 Uiso 1 1 calc R U . . .
C7C C -0.05827(10) 0.47367(9) 0.35764(8) 0.0260(3) Uani 1 1 d . . . . .
C12B C -0.15818(9) 0.04932(9) 0.44563(8) 0.0231(3) Uani 1 1 d . . . . .
H12C H -0.179642 0.073247 0.400514 0.028 Uiso 1 1 calc R U . . .
H12D H -0.177635 -0.016336 0.429978 0.028 Uiso 1 1 calc R U . . .
C15A C 0.83671(10) 0.13121(9) -0.09740(8) 0.0247(3) Uani 1 1 d . . . . .
H15E H 0.891010 0.117095 -0.075375 0.030 Uiso 1 1 calc R U . . .
H15F H 0.793744 0.080252 -0.138780 0.030 Uiso 1 1 calc R U . . .
C6B C 0.23160(10) 0.14020(9) -0.10699(8) 0.0256(3) Uani 1 1 d . . . . .
H6B H 0.191093 0.108920 -0.155408 0.031 Uiso 1 1 calc R U . . .
C11C C 0.01749(10) 0.54458(9) 0.25006(8) 0.0264(3) Uani 1 1 d . . . . .
H11C H 0.023077 0.585362 0.213443 0.032 Uiso 1 1 calc R U . . .
C12A C 0.64910(10) 0.03355(9) 0.04845(8) 0.0259(3) Uani 1 1 d . . . . .
H12E H 0.608640 -0.030526 0.053538 0.031 Uiso 1 1 calc R U . . .
H12F H 0.604661 0.061802 0.032632 0.031 Uiso 1 1 calc R U . . .
C13A C 0.71514(10) 0.03750(9) -0.01428(8) 0.0265(3) Uani 1 1 d . . . . .
H13E H 0.673183 -0.000557 -0.063258 0.032 Uiso 1 1 calc R U . . .
H13F H 0.760583 0.010925 0.003350 0.032 Uiso 1 1 calc R U . . .
C11A C 0.38021(11) 0.27710(10) 0.50202(8) 0.0316(3) Uani 1 1 d . . . . .
H11A H 0.400384 0.307162 0.458761 0.038 Uiso 1 1 calc R U . . .
C6A C 0.32140(10) 0.19117(9) 0.63221(8) 0.0250(3) Uani 1 1 d . . . . .
H6A H 0.302858 0.162485 0.676428 0.030 Uiso 1 1 calc R U . . .
C17A C 0.94494(11) 0.21052(9) -0.19599(8) 0.0288(3) Uani 1 1 d . . . . .
H17G H 0.907546 0.155070 -0.233566 0.043 Uiso 1 1 calc R U . . .
H17H H 1.003728 0.207757 -0.169143 0.043 Uiso 1 1 calc R U . . .
H17I H 0.964088 0.263453 -0.223451 0.043 Uiso 1 1 calc R U . . .
C4A C 0.41451(10) 0.21180(10) 0.52209(8) 0.0288(3) Uani 1 1 d . . . . .
C19B C -0.01168(10) 0.22477(9) 0.50570(8) 0.0247(3) Uani 1 1 d . . . . .
H19C H 0.057807 0.265628 0.526254 0.030 Uiso 1 1 calc R U . . .
H19D H -0.033312 0.248776 0.460710 0.030 Uiso 1 1 calc R U . . .
C5A C 0.38445(10) 0.17001(10) 0.58787(8) 0.0268(3) Uani 1 1 d . . . . .
H5A H 0.406930 0.126550 0.602979 0.032 Uiso 1 1 calc R U . . .
C9B C 0.47403(11) 0.22006(11) -0.17022(9) 0.0340(3) Uani 1 1 d . . . . .
H9BA H 0.488602 0.210613 -0.222604 0.051 Uiso 1 1 calc R U . . .
H9BB H 0.513296 0.201669 -0.133064 0.051 Uiso 1 1 calc R U . . .
H9BC H 0.489889 0.284467 -0.155339 0.051 Uiso 1 1 calc R U . . .
C16A C 0.88063(10) 0.21890(9) -0.13541(8) 0.0255(3) Uani 1 1 d . . . . .
H16E H 0.826688 0.230992 -0.161445 0.031 Uiso 1 1 calc R U . . .
H16F H 0.920878 0.271103 -0.094238 0.031 Uiso 1 1 calc R U . . .
C10C C -0.04763(10) 0.53528(9) 0.30318(8) 0.0267(3) Uani 1 1 d . . . . .
H10C H -0.084498 0.570223 0.302632 0.032 Uiso 1 1 calc R U . . .
C16B C -0.25202(11) 0.26276(10) 0.62534(9) 0.0312(3) Uani 1 1 d . . . . .
H16C H -0.184982 0.308174 0.648201 0.037 Uiso 1 1 calc R U . . .
H16D H -0.272460 0.282110 0.576888 0.037 Uiso 1 1 calc R U . . .
C5C C 0.06377(12) 0.43344(10) 0.30432(9) 0.0329(3) Uani 1 1 d . . . . .
H5C H 0.101313 0.399128 0.305355 0.040 Uiso 1 1 calc R U . . .
C17B C -0.32253(11) 0.26083(10) 0.68361(9) 0.0319(3) Uani 1 1 d . . . . .
H17D H -0.389789 0.219342 0.659741 0.048 Uiso 1 1 calc R U . . .
H17E H -0.318349 0.322063 0.696793 0.048 Uiso 1 1 calc R U . . .
H17F H -0.303924 0.239856 0.731058 0.048 Uiso 1 1 calc R U . . .
B11C B 0.30548(10) 0.53208(9) -0.08862(8) 0.0192(3) Uani 1 1 d . . . . .
C16C C 0.60016(11) 0.45589(10) -0.36479(8) 0.0301(3) Uani 1 1 d . . . . .
H16A H 0.646077 0.478307 -0.314688 0.036 Uiso 1 1 calc R U . . .
H16B H 0.558605 0.390417 -0.365914 0.036 Uiso 1 1 calc R U . . .
B11B B 0.02520(10) 0.11460(10) 0.37580(8) 0.0182(3) Uani 1 1 d . . . . .
C6C C -0.00270(13) 0.42233(10) 0.35765(9) 0.0348(3) Uani 1 1 d . . . . .
H6C H -0.009811 0.380332 0.393360 0.042 Uiso 1 1 calc R U . . .
B2C B 0.11351(10) 0.46788(9) -0.04552(8) 0.0193(3) Uani 1 1 d . . . . .
H2C H 0.032476 0.444796 -0.062542 0.023 Uiso 1 1 calc R U . . .
C9C C -0.13810(12) 0.40576(11) 0.46366(9) 0.0357(3) Uani 1 1 d . . . . .
H9CA H -0.164774 0.344026 0.434935 0.054 Uiso 1 1 calc R U . . .
H9CB H -0.184022 0.410399 0.496985 0.054 Uiso 1 1 calc R U . . .
H9CC H -0.075248 0.419314 0.496000 0.054 Uiso 1 1 calc R U . . .
B5A B 0.44602(11) 0.07773(10) 0.23794(8) 0.0232(3) Uani 1 1 d . . . . .
H5AA H 0.365231 0.049576 0.216125 0.028 Uiso 1 1 calc R U . . .
B1B B 0.02596(10) 0.01625(10) 0.23077(8) 0.0190(3) Uani 1 1 d . . . . .
H1B H -0.004417 -0.048600 0.188541 0.023 Uiso 1 1 calc R U . . .
B2B B 0.14722(10) 0.05946(9) 0.28893(8) 0.0183(3) Uani 1 1 d . . . . .
H2B H 0.195208 0.022742 0.284401 0.022 Uiso 1 1 calc R U . . .
B10B B -0.00072(11) 0.17376(10) 0.29980(8) 0.0202(3) Uani 1 1 d . . . . .
H10D H -0.048749 0.210528 0.303616 0.024 Uiso 1 1 calc R U . . .
B6B B -0.05179(11) 0.04937(10) 0.28505(8) 0.0199(3) Uani 1 1 d . . . . .
H6BA H -0.132582 0.006406 0.279462 0.024 Uiso 1 1 calc R U . . .
B11A B 0.64041(10) 0.11042(10) 0.20970(8) 0.0195(3) Uani 1 1 d . . . . .
B5B B 0.00179(11) 0.11213(10) 0.20915(8) 0.0201(3) Uani 1 1 d . . . . .
H5BA H -0.043924 0.109339 0.152876 0.024 Uiso 1 1 calc R U . . .
B3C B 0.16450(11) 0.38858(9) -0.02207(8) 0.0196(3) Uani 1 1 d . . . . .
H3C H 0.116579 0.314446 -0.023660 0.024 Uiso 1 1 calc R U . . .
C17C C 0.65975(13) 0.46751(12) -0.43258(10) 0.0409(4) Uani 1 1 d . . . . .
H17A H 0.614728 0.441908 -0.482235 0.061 Uiso 1 1 calc R U . . .
H17B H 0.701932 0.435713 -0.425951 0.061 Uiso 1 1 calc R U . . .
H17C H 0.700251 0.532254 -0.432395 0.061 Uiso 1 1 calc R U . . .
C3A C 0.48297(11) 0.18772(13) 0.47475(9) 0.0397(4) Uani 1 1 d . . . . .
H3AA H 0.504744 0.146696 0.501634 0.048 Uiso 1 1 calc R U . . .
H3AB H 0.541797 0.243977 0.472940 0.048 Uiso 1 1 calc R U . . .
B10C B 0.18479(10) 0.43945(9) -0.11024(8) 0.0196(3) Uani 1 1 d . . . . .
H10A H 0.151392 0.398808 -0.169789 0.024 Uiso 1 1 calc R U . . .
B8B B 0.14665(10) 0.12006(9) 0.38023(8) 0.0187(3) Uani 1 1 d . . . . .
H8B H 0.193285 0.122378 0.435833 0.022 Uiso 1 1 calc R U . . .
B1C B 0.19002(10) 0.57708(9) 0.01379(8) 0.0200(3) Uani 1 1 d . . . . .
H1C H 0.158517 0.624376 0.035371 0.024 Uiso 1 1 calc R U . . .
B3B B 0.19779(11) 0.18273(9) 0.30332(8) 0.0196(3) Uani 1 1 d . . . . .
H3B H 0.278458 0.225709 0.307987 0.024 Uiso 1 1 calc R U . . .
B8C B 0.30992(11) 0.61828(9) -0.01391(8) 0.0201(3) Uani 1 1 d . . . . .
H8C H 0.356902 0.692769 -0.011501 0.024 Uiso 1 1 calc R U . . .
C9A C 0.19502(12) 0.23958(11) 0.71765(10) 0.0384(4) Uani 1 1 d . . . . .
H9AA H 0.160251 0.173446 0.703393 0.058 Uiso 1 1 calc R U . . .
H9AB H 0.151986 0.262941 0.739851 0.058 Uiso 1 1 calc R U . . .
H9AC H 0.253641 0.254681 0.756214 0.058 Uiso 1 1 calc R U . . .
B7B B 0.03930(10) 0.01637(9) 0.33469(8) 0.0187(3) Uani 1 1 d . . . . .
H7B H 0.016737 -0.048102 0.360956 0.022 Uiso 1 1 calc R U . . .
B4B B 0.10753(11) 0.21544(10) 0.25438(8) 0.0205(3) Uani 1 1 d . . . . .
H4B H 0.129855 0.279524 0.227558 0.025 Uiso 1 1 calc R U . . .
B5C B 0.28988(10) 0.56594(10) 0.07290(8) 0.0208(3) Uani 1 1 d . . . . .
H5CA H 0.323419 0.606320 0.132528 0.025 Uiso 1 1 calc R U . . .
B9C B 0.20050(10) 0.55739(9) -0.08804(8) 0.0194(3) Uani 1 1 d . . . . .
H9C H 0.177203 0.592493 -0.133269 0.023 Uiso 1 1 calc R U . . .
B4C B 0.27314(11) 0.44910(10) 0.05095(9) 0.0208(3) Uani 1 1 d . . . . .
H4C H 0.295476 0.413933 0.096641 0.025 Uiso 1 1 calc R U . . .
B4A B 0.52149(11) 0.19858(10) 0.25833(9) 0.0230(3) Uani 1 1 d . . . . .
H4A H 0.489421 0.248661 0.249660 0.028 Uiso 1 1 calc R U . . .
B9B B 0.12226(11) 0.21776(10) 0.35878(8) 0.0197(3) Uani 1 1 d . . . . .
H9B H 0.153337 0.282978 0.400587 0.024 Uiso 1 1 calc R U . . .
B7C B 0.36251(11) 0.53839(10) 0.00927(8) 0.0202(3) Uani 1 1 d . . . . .
H7C H 0.443492 0.561308 0.026533 0.024 Uiso 1 1 calc R U . . .
B1A B 0.49601(11) 0.02346(10) 0.30548(9) 0.0237(3) Uani 1 1 d . . . . .
H1A H 0.447687 -0.039850 0.327192 0.028 Uiso 1 1 calc R U . . .
B3A B 0.61856(11) 0.22008(10) 0.33858(9) 0.0232(3) Uani 1 1 d . . . . .
H3A H 0.649681 0.284227 0.381735 0.028 Uiso 1 1 calc R U . . .
B10A B 0.53560(11) 0.13166(11) 0.17672(9) 0.0237(3) Uani 1 1 d . . . . .
H10F H 0.514265 0.138320 0.114689 0.028 Uiso 1 1 calc R U . . .
B9A B 0.64335(11) 0.22029(10) 0.23992(9) 0.0231(3) Uani 1 1 d . . . . .
H9A H 0.691360 0.283965 0.218505 0.028 Uiso 1 1 calc R U . . .
B2A B 0.60238(11) 0.11137(11) 0.36800(9) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.622962 0.105127 0.430293 0.028 Uiso 1 1 calc R U . . .
B8A B 0.69384(11) 0.16549(10) 0.30840(9) 0.0229(3) Uani 1 1 d . . . . .
H8A H 0.774436 0.193898 0.331111 0.027 Uiso 1 1 calc R U . . .
B6C B 0.28459(11) 0.42724(10) -0.05007(8) 0.0206(3) Uani 1 1 d . . . . .
H6CA H 0.315240 0.378882 -0.070742 0.025 Uiso 1 1 calc R U . . .
B6A B 0.51938(11) 0.02190(10) 0.20612(9) 0.0234(3) Uani 1 1 d . . . . .
H6AA H 0.487420 -0.042154 0.162809 0.028 Uiso 1 1 calc R U . . .
B7A B 0.61726(11) 0.04268(10) 0.28767(9) 0.0223(3) Uani 1 1 d . . . . .
H7A H 0.648403 -0.007961 0.296963 0.027 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C19C S1C C12C 98.72(6) . . ?
C19C S1C B11C 104.50(6) . . ?
C12C S1C B11C 107.09(6) . . ?
C12B S1B C19B 99.30(6) . . ?
C12B S1B B11B 104.55(6) . . ?
C19B S1B B11B 105.71(6) . . ?
C12A S1A C19A 98.10(6) . . ?
C12A S1A B11A 105.78(6) . . ?
C19A S1A B11A 104.88(6) . . ?
C7C O8C C9C 116.83(11) . . ?
C7B O8B C9B 116.87(10) . . ?
C7A O8A C9A 116.57(11) . . ?
C11B C4B C5B 117.66(12) . . ?
C11B C4B C3B 121.21(12) . . ?
C5B C4B C3B 121.11(12) . . ?
C3B C2B C1B 115.50(10) . . ?
C3B C2B H2BA 108.4 . . ?
C1B C2B H2BA 108.4 . . ?
C3B C2B H2BB 108.4 . . ?
C1B C2B H2BB 108.4 . . ?
H2BA C2B H2BB 107.5 . . ?
C5C C4C C11C 117.40(13) . . ?
C5C C4C C3C 122.47(13) . . ?
C11C C4C C3C 120.11(12) . . ?
C15A C14A C18A 111.02(10) . . ?
C15A C14A C13A 109.73(10) . . ?
C18A C14A C13A 111.53(10) . . ?
C15A C14A H14A 108.1 . . ?
C18A C14A H14A 108.1 . . ?
C13A C14A H14A 108.1 . . ?
C2B C1B B3B 118.87(10) . . ?
C2B C1B B1B 116.30(10) . . ?
B3B C1B B1B 113.81(9) . . ?
C2B C1B B2B 115.95(10) . . ?
B3B C1B B2B 62.47(8) . . ?
B1B C1B B2B 62.39(8) . . ?
C2B C1B B5B 119.20(10) . . ?
B3B C1B B5B 113.88(9) . . ?
B1B C1B B5B 62.09(8) . . ?
B2B C1B B5B 113.73(9) . . ?
C2B C1B B4B 121.11(10) . . ?
B3B C1B B4B 62.47(8) . . ?
B1B C1B B4B 113.38(9) . . ?
B2B C1B B4B 113.83(9) . . ?
B5B C1B B4B 62.24(8) . . ?
C1C C2C C3C 114.14(10) . . ?
C1C C2C H2CA 108.7 . . ?
C3C C2C H2CA 108.7 . . ?
C1C C2C H2CB 108.7 . . ?
C3C C2C H2CB 108.7 . . ?
H2CA C2C H2CB 107.6 . . ?
C18A C19A S1A 110.16(9) . . ?
C18A C19A H19E 109.6 . . ?
S1A C19A H19E 109.6 . . ?
C18A C19A H19F 109.6 . . ?
S1A C19A H19F 109.6 . . ?
H19E C19A H19F 108.1 . . ?
C19B C18B C14B 113.25(10) . . ?
C19B C18B H18C 108.9 . . ?
C14B C18B H18C 108.9 . . ?
C19B C18B H18D 108.9 . . ?
C14B C18B H18D 108.9 . . ?
H18C C18B H18D 107.7 . . ?
C11A C10A C7A 119.69(13) . . ?
C11A C10A H10E 120.2 . . ?
C7A C10A H10E 120.2 . . ?
O8B C7B C10B 124.53(12) . . ?
O8B C7B C6B 115.61(11) . . ?
C10B C7B C6B 119.85(12) . . ?
C4B C3B C2B 111.18(10) . . ?
C4B C3B H3BA 109.4 . . ?
C2B C3B H3BA 109.4 . . ?
C4B C3B H3BB 109.4 . . ?
C2B C3B H3BB 109.4 . . ?
H3BA C3B H3BB 108.0 . . ?
C19A C18A C14A 114.34(10) . . ?
C19A C18A H18E 108.7 . . ?
C14A C18A H18E 108.7 . . ?
C19A C18A H18F 108.7 . . ?
C14A C18A H18F 108.7 . . ?
H18E C18A H18F 107.6 . . ?
C18C C19C S1C 109.46(9) . . ?
C18C C19C H19A 109.8 . . ?
S1C C19C H19A 109.8 . . ?
C18C C19C H19B 109.8 . . ?
S1C C19C H19B 109.8 . . ?
H19A C19C H19B 108.2 . . ?
C3A C2A C1A 115.90(11) . . ?
C3A C2A H2AA 108.3 . . ?
C1A C2A H2AA 108.3 . . ?
C3A C2A H2AB 108.3 . . ?
C1A C2A H2AB 108.3 . . ?
H2AA C2A H2AB 107.4 . . ?
C2A C1A B2A 120.26(10) . . ?
C2A C1A B3A 119.74(10) . . ?
B2A C1A B3A 62.56(8) . . ?
C2A C1A B1A 118.47(10) . . ?
B2A C1A B1A 62.24(8) . . ?
B3A C1A B1A 113.53(10) . . ?
C2A C1A B4A 117.49(10) . . ?
B2A C1A B4A 113.55(10) . . ?
B3A C1A B4A 62.09(8) . . ?
B1A C1A B4A 113.07(10) . . ?
C2A C1A B5A 116.68(10) . . ?
B2A C1A B5A 113.42(10) . . ?
B3A C1A B5A 113.07(10) . . ?
B1A C1A B5A 62.15(8) . . ?
B4A C1A B5A 61.83(8) . . ?
C13B C14B C15B 109.68(10) . . ?
C13B C14B C18B 110.96(10) . . ?
C15B C14B C18B 112.57(10) . . ?
C13B C14B H14B 107.8 . . ?
C15B C14B H14B 107.8 . . ?
C18B C14B H14B 107.8 . . ?
C2C C1C B1C 117.98(10) . . ?
C2C C1C B4C 119.75(10) . . ?
B1C C1C B4C 113.73(10) . . ?
C2C C1C B2C 116.69(10) . . ?
B1C C1C B2C 62.37(8) . . ?
B4C C1C B2C 113.23(10) . . ?
C2C C1C B3C 117.36(10) . . ?
B1C C1C B3C 113.78(10) . . ?
B4C C1C B3C 62.16(8) . . ?
B2C C1C B3C 62.13(8) . . ?
C2C C1C B5C 120.34(10) . . ?
B1C C1C B5C 62.30(8) . . ?
B4C C1C B5C 62.27(8) . . ?
B2C C1C B5C 113.34(9) . . ?
B3C C1C B5C 113.46(10) . . ?
C19C C18C C14C 113.87(11) . . ?
C19C C18C H18A 108.8 . . ?
C14C C18C H18A 108.8 . . ?
C19C C18C H18B 108.8 . . ?
C14C C18C H18B 108.8 . . ?
H18A C18C H18B 107.7 . . ?
C12B C13B C14B 113.83(10) . . ?
C12B C13B H13C 108.8 . . ?
C14B C13B H13C 108.8 . . ?
C12B C13B H13D 108.8 . . ?
C14B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
C16B C15B C14B 115.29(11) . . ?
C16B C15B H15C 108.5 . . ?
C14B C15B H15C 108.5 . . ?
C16B C15B H15D 108.5 . . ?
C14B C15B H15D 108.5 . . ?
H15C C15B H15D 107.5 . . ?
O8A C7A C6A 124.88(12) . . ?
O8A C7A C10A 115.61(12) . . ?
C6A C7A C10A 119.50(13) . . ?
C15C C14C C18C 110.56(10) . . ?
C15C C14C C13C 110.62(10) . . ?
C18C C14C C13C 111.63(10) . . ?
C15C C14C H14C 108.0 . . ?
C18C C14C H14C 108.0 . . ?
C13C C14C H14C 108.0 . . ?
C6B C5B C4B 121.36(12) . . ?
C6B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
C13C C12C S1C 109.81(9) . . ?
C13C C12C H12A 109.7 . . ?
S1C C12C H12A 109.7 . . ?
C13C C12C H12B 109.7 . . ?
S1C C12C H12B 109.7 . . ?
H12A C12C H12B 108.2 . . ?
C16C C15C C14C 114.12(11) . . ?
C16C C15C H15A 108.7 . . ?
C14C C15C H15A 108.7 . . ?
C16C C15C H15B 108.7 . . ?
C14C C15C H15B 108.7 . . ?
H15A C15C H15B 107.6 . . ?
C4B C11B C10B 121.96(12) . . ?
C4B C11B H11B 119.0 . . ?
C10B C11B H11B 119.0 . . ?
C4C C3C C2C 113.88(11) . . ?
C4C C3C H3CA 108.8 . . ?
C2C C3C H3CA 108.8 . . ?
C4C C3C H3CB 108.8 . . ?
C2C C3C H3CB 108.8 . . ?
H3CA C3C H3CB 107.7 . . ?
C7B C10B C11B 119.25(12) . . ?
C7B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C12C C13C C14C 114.29(10) . . ?
C12C C13C H13A 108.7 . . ?
C14C C13C H13A 108.7 . . ?
C12C C13C H13B 108.7 . . ?
C14C C13C H13B 108.7 . . ?
H13A C13C H13B 107.6 . . ?
O8C C7C C6C 125.04(12) . . ?
O8C C7C C10C 115.76(12) . . ?
C6C C7C C10C 119.19(13) . . ?
C13B C12B S1B 110.37(9) . . ?
C13B C12B H12C 109.6 . . ?
S1B C12B H12C 109.6 . . ?
C13B C12B H12D 109.6 . . ?
S1B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C16A C15A C14A 115.56(11) . . ?
C16A C15A H15E 108.4 . . ?
C14A C15A H15E 108.4 . . ?
C16A C15A H15F 108.4 . . ?
C14A C15A H15F 108.4 . . ?
H15E C15A H15F 107.5 . . ?
C5B C6B C7B 119.88(12) . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B H6B 120.1 . . ?
C10C C11C C4C 121.90(12) . . ?
C10C C11C H11C 119.1 . . ?
C4C C11C H11C 119.1 . . ?
C13A C12A S1A 109.16(9) . . ?
C13A C12A H12E 109.8 . . ?
S1A C12A H12E 109.8 . . ?
C13A C12A H12F 109.8 . . ?
S1A C12A H12F 109.8 . . ?
H12E C12A H12F 108.3 . . ?
C12A C13A C14A 114.11(11) . . ?
C12A C13A H13E 108.7 . . ?
C14A C13A H13E 108.7 . . ?
C12A C13A H13F 108.7 . . ?
C14A C13A H13F 108.7 . . ?
H13E C13A H13F 107.6 . . ?
C10A C11A C4A 121.99(13) . . ?
C10A C11A H11A 119.0 . . ?
C4A C11A H11A 119.0 . . ?
C7A C6A C5A 119.58(12) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C5A C4A C11A 117.23(13) . . ?
C5A C4A C3A 121.10(14) . . ?
C11A C4A C3A 121.66(13) . . ?
C18B C19B S1B 110.29(9) . . ?
C18B C19B H19C 109.6 . . ?
S1B C19B H19C 109.6 . . ?
C18B C19B H19D 109.6 . . ?
S1B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C4A C5A C6A 121.99(13) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
O8B C9B H9BA 109.5 . . ?
O8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
O8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C17A C16A C15A 111.94(11) . . ?
C17A C16A H16E 109.2 . . ?
C15A C16A H16E 109.2 . . ?
C17A C16A H16F 109.2 . . ?
C15A C16A H16F 109.2 . . ?
H16E C16A H16F 107.9 . . ?
C11C C10C C7C 120.01(13) . . ?
C11C C10C H10C 120.0 . . ?
C7C C10C H10C 120.0 . . ?
C17B C16B C15B 112.52(12) . . ?
C17B C16B H16C 109.1 . . ?
C15B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C15B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
C4C C5C C6C 121.40(13) . . ?
C4C C5C H5C 119.3 . . ?
C6C C5C H5C 119.3 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
B7C B11C B10C 110.65(10) . . ?
B7C B11C B9C 110.75(10) . . ?
B10C B11C B9C 61.30(8) . . ?
B7C B11C B8C 61.24(8) . . ?
B10C B11C B8C 110.55(10) . . ?
B9C B11C B8C 60.89(8) . . ?
B7C B11C B6C 61.25(8) . . ?
B10C B11C B6C 60.92(8) . . ?
B9C B11C B6C 110.77(10) . . ?
B8C B11C B6C 110.79(10) . . ?
B7C B11C S1C 117.24(9) . . ?
B10C B11C S1C 125.09(9) . . ?
B9C B11C S1C 119.36(9) . . ?
B8C B11C S1C 114.93(9) . . ?
B6C B11C S1C 123.61(9) . . ?
C17C C16C C15C 113.03(12) . . ?
C17C C16C H16A 109.0 . . ?
C15C C16C H16A 109.0 . . ?
C17C C16C H16B 109.0 . . ?
C15C C16C H16B 109.0 . . ?
H16A C16C H16B 107.8 . . ?
B9B B11B B7B 110.83(10) . . ?
B9B B11B B8B 61.34(8) . . ?
B7B B11B B8B 61.08(8) . . ?
B9B B11B B6B 110.78(9) . . ?
B7B B11B B6B 61.19(8) . . ?
B8B B11B B6B 110.84(10) . . ?
B9B B11B B10B 61.36(8) . . ?
B7B B11B B10B 110.66(9) . . ?
B8B B11B B10B 111.08(10) . . ?
B6B B11B B10B 60.90(8) . . ?
B9B B11B S1B 120.26(9) . . ?
B7B B11B S1B 117.10(8) . . ?
B8B B11B S1B 115.74(8) . . ?
B6B B11B S1B 122.39(9) . . ?
B10B B11B S1B 124.45(9) . . ?
C7C C6C C5C 120.10(13) . . ?
C7C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C1C B2C B9C 105.64(9) . . ?
C1C B2C B10C 105.67(9) . . ?
B9C B2C B10C 61.19(8) . . ?
C1C B2C B3C 58.98(7) . . ?
B9C B2C B3C 109.04(10) . . ?
B10C B2C B3C 60.05(8) . . ?
C1C B2C B1C 58.66(7) . . ?
B9C B2C B1C 60.20(8) . . ?
B10C B2C B1C 109.03(10) . . ?
B3C B2C B1C 108.14(9) . . ?
C1C B2C H2C 124.4 . . ?
B9C B2C H2C 121.5 . . ?
B10C B2C H2C 121.5 . . ?
B3C B2C H2C 121.3 . . ?
B1C B2C H2C 121.4 . . ?
O8C C9C H9CA 109.5 . . ?
O8C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
O8C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C1A B5A B4A 59.07(8) . . ?
C1A B5A B6A 105.67(10) . . ?
B4A B5A B6A 108.58(10) . . ?
C1A B5A B1A 58.89(8) . . ?
B4A B5A B1A 108.15(10) . . ?
B6A B5A B1A 60.04(8) . . ?
C1A B5A B10A 105.72(10) . . ?
B4A B5A B10A 59.88(8) . . ?
B6A B5A B10A 60.87(8) . . ?
B1A B5A B10A 108.72(10) . . ?
C1A B5A H5AA 124.1 . . ?
B4A B5A H5AA 121.5 . . ?
B6A B5A H5AA 121.8 . . ?
B1A B5A H5AA 121.4 . . ?
B10A B5A H5AA 121.7 . . ?
C1B B1B B7B 105.44(9) . . ?
C1B B1B B5B 58.98(7) . . ?
B7B B1B B5B 108.82(10) . . ?
C1B B1B B6B 105.61(10) . . ?
B7B B1B B6B 61.11(8) . . ?
B5B B1B B6B 59.99(8) . . ?
C1B B1B B2B 58.81(7) . . ?
B7B B1B B2B 59.98(8) . . ?
B5B B1B B2B 108.23(10) . . ?
B6B B1B B2B 108.93(10) . . ?
C1B B1B H1B 124.4 . . ?
B7B B1B H1B 121.7 . . ?
B5B B1B H1B 121.3 . . ?
B6B B1B H1B 121.6 . . ?
B2B B1B H1B 121.4 . . ?
C1B B2B B8B 105.36(9) . . ?
C1B B2B B7B 105.18(9) . . ?
B8B B2B B7B 60.90(8) . . ?
C1B B2B B3B 58.65(7) . . ?
B8B B2B B3B 60.09(8) . . ?
B7B B2B B3B 108.56(10) . . ?
C1B B2B B1B 58.80(7) . . ?
B8B B2B B1B 108.37(10) . . ?
B7B B2B B1B 59.66(8) . . ?
B3B B2B B1B 107.75(9) . . ?
C1B B2B H2B 124.5 . . ?
B8B B2B H2B 121.8 . . ?
B7B B2B H2B 121.9 . . ?
B3B B2B H2B 121.5 . . ?
B1B B2B H2B 121.7 . . ?
B11B B10B B4B 105.67(10) . . ?
B11B B10B B5B 105.76(10) . . ?
B4B B10B B5B 60.17(8) . . ?
B11B B10B B6B 59.54(8) . . ?
B4B B10B B6B 107.79(10) . . ?
B5B B10B B6B 59.51(8) . . ?
B11B B10B B9B 59.15(8) . . ?
B4B B10B B9B 59.33(8) . . ?
B5B B10B B9B 107.35(10) . . ?
B6B B10B B9B 107.90(9) . . ?
B11B B10B H10D 123.5 . . ?
B4B B10B H10D 122.3 . . ?
B5B B10B H10D 122.4 . . ?
B6B B10B H10D 121.6 . . ?
B9B B10B H10D 122.0 . . ?
B11B B6B B5B 105.92(10) . . ?
B11B B6B B1B 105.57(9) . . ?
B5B B6B B1B 59.96(8) . . ?
B11B B6B B10B 59.55(8) . . ?
B5B B6B B10B 59.70(8) . . ?
B1B B6B B10B 107.67(10) . . ?
B11B B6B B7B 59.24(8) . . ?
B5B B6B B7B 107.34(10) . . ?
B1B B6B B7B 59.26(8) . . ?
B10B B6B B7B 108.00(10) . . ?
B11B B6B H6BA 123.5 . . ?
B5B B6B H6BA 122.4 . . ?
B1B B6B H6BA 122.5 . . ?
B10B B6B H6BA 121.5 . . ?
B7B B6B H6BA 121.9 . . ?
B6A B11A B8A 110.62(10) . . ?
B6A B11A B7A 61.18(8) . . ?
B8A B11A B7A 61.11(8) . . ?
B6A B11A B9A 110.45(10) . . ?
B8A B11A B9A 61.10(8) . . ?
B7A B11A B9A 110.66(10) . . ?
B6A B11A B10A 61.09(8) . . ?
B8A B11A B10A 110.50(10) . . ?
B7A B11A B10A 110.72(10) . . ?
B9A B11A B10A 60.88(8) . . ?
B6A B11A S1A 120.82(9) . . ?
B8A B11A S1A 117.15(9) . . ?
B7A B11A S1A 116.35(9) . . ?
B9A B11A S1A 122.04(9) . . ?
B10A B11A S1A 124.37(9) . . ?
C1B B5B B1B 58.93(7) . . ?
C1B B5B B6B 105.62(9) . . ?
B1B B5B B6B 60.05(8) . . ?
C1B B5B B10B 105.50(10) . . ?
B1B B5B B10B 108.61(10) . . ?
B6B B5B B10B 60.79(8) . . ?
C1B B5B B4B 59.00(7) . . ?
B1B B5B B4B 108.15(10) . . ?
B6B B5B B4B 108.52(10) . . ?
B10B B5B B4B 59.81(8) . . ?
C1B B5B H5BA 124.2 . . ?
B1B B5B H5BA 121.4 . . ?
B6B B5B H5BA 121.8 . . ?
B10B B5B H5BA 121.9 . . ?
B4B B5B H5BA 121.5 . . ?
C1C B3C B6C 105.61(10) . . ?
C1C B3C B4C 58.74(7) . . ?
B6C B3C B4C 60.04(8) . . ?
C1C B3C B10C 105.43(9) . . ?
B6C B3C B10C 60.82(8) . . ?
B4C B3C B10C 108.43(10) . . ?
C1C B3C B2C 58.90(7) . . ?
B6C B3C B2C 108.53(10) . . ?
B4C B3C B2C 107.80(9) . . ?
B10C B3C B2C 59.82(8) . . ?
C1C B3C H3C 124.3 . . ?
B6C B3C H3C 121.7 . . ?
B4C B3C H3C 121.6 . . ?
B10C B3C H3C 121.9 . . ?
B2C B3C H3C 121.6 . . ?
C16C C17C H17A 109.5 . . ?
C16C C17C H17B 109.5 . . ?
H17A C17C H17B 109.5 . . ?
C16C C17C H17C 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C4A C3A C2A 112.60(12) . . ?
C4A C3A H3AA 109.1 . . ?
C2A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
B11C B10C B2C 105.84(10) . . ?
B11C B10C B3C 106.18(10) . . ?
B2C B10C B3C 60.13(8) . . ?
B11C B10C B6C 59.82(8) . . ?
B2C B10C B6C 107.77(10) . . ?
B3C B10C B6C 59.55(8) . . ?
B11C B10C B9C 59.39(8) . . ?
B2C B10C B9C 59.38(8) . . ?
B3C B10C B9C 107.66(10) . . ?
B6C B10C B9C 108.34(9) . . ?
B11C B10C H10A 123.2 . . ?
B2C B10C H10A 122.4 . . ?
B3C B10C H10A 122.3 . . ?
B6C B10C H10A 121.4 . . ?
B9C B10C H10A 121.7 . . ?
B11B B8B B2B 106.26(9) . . ?
B11B B8B B3B 105.95(9) . . ?
B2B B8B B3B 60.29(8) . . ?
B11B B8B B7B 59.45(8) . . ?
B2B B8B B7B 59.69(8) . . ?
B3B B8B B7B 107.77(9) . . ?
B11B B8B B9B 59.32(8) . . ?
B2B B8B B9B 107.81(9) . . ?
B3B B8B B9B 59.45(8) . . ?
B7B B8B B9B 107.89(9) . . ?
B11B B8B H8B 123.3 . . ?
B2B B8B H8B 122.0 . . ?
B3B B8B H8B 122.3 . . ?
B7B B8B H8B 121.7 . . ?
B9B B8B H8B 121.8 . . ?
C1C B1C B8C 105.50(10) . . ?
C1C B1C B2C 58.97(7) . . ?
B8C B1C B2C 108.16(10) . . ?
C1C B1C B9C 105.44(9) . . ?
B8C B1C B9C 60.71(8) . . ?
B2C B1C B9C 59.64(8) . . ?
C1C B1C B5C 59.16(7) . . ?
B8C B1C B5C 59.65(8) . . ?
B2C B1C B5C 108.03(10) . . ?
B9C B1C B5C 108.26(10) . . ?
C1C B1C H1C 124.1 . . ?
B8C B1C H1C 122.0 . . ?
B2C B1C H1C 121.6 . . ?
B9C B1C H1C 122.0 . . ?
B5C B1C H1C 121.5 . . ?
C1B B3B B9B 105.40(10) . . ?
C1B B3B B8B 105.18(9) . . ?
B9B B3B B8B 60.98(8) . . ?
C1B B3B B2B 58.88(7) . . ?
B9B B3B B2B 108.50(10) . . ?
B8B B3B B2B 59.62(8) . . ?
C1B B3B B4B 59.02(7) . . ?
B9B B3B B4B 59.72(8) . . ?
B8B B3B B4B 108.41(10) . . ?
B2B B3B B4B 108.09(10) . . ?
C1B B3B H3B 124.3 . . ?
B9B B3B H3B 121.8 . . ?
B8B B3B H3B 122.0 . . ?
B2B B3B H3B 121.5 . . ?
B4B B3B H3B 121.5 . . ?
B5C B8C B1C 60.51(8) . . ?
B5C B8C B11C 106.07(10) . . ?
B1C B8C B11C 106.39(10) . . ?
B5C B8C B9C 108.35(10) . . ?
B1C B8C B9C 59.97(8) . . ?
B11C B8C B9C 59.49(8) . . ?
B5C B8C B7C 59.45(8) . . ?
B1C B8C B7C 107.85(10) . . ?
B11C B8C B7C 59.20(8) . . ?
B9C B8C B7C 107.97(9) . . ?
B5C B8C H8C 122.0 . . ?
B1C B8C H8C 121.9 . . ?
B11C B8C H8C 123.3 . . ?
B9C B8C H8C 121.4 . . ?
B7C B8C H8C 121.9 . . ?
O8A C9A H9AA 109.5 . . ?
O8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
O8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
B11B B7B B1B 106.11(9) . . ?
B11B B7B B2B 106.05(9) . . ?
B1B B7B B2B 60.36(8) . . ?
B11B B7B B8B 59.47(8) . . ?
B1B B7B B8B 107.75(9) . . ?
B2B B7B B8B 59.41(8) . . ?
B11B B7B B6B 59.57(8) . . ?
B1B B7B B6B 59.62(8) . . ?
B2B B7B B6B 108.05(9) . . ?
B8B B7B B6B 108.24(9) . . ?
B11B B7B H7B 123.3 . . ?
B1B B7B H7B 122.2 . . ?
B2B B7B H7B 122.2 . . ?
B8B B7B H7B 121.7 . . ?
B6B B7B H7B 121.5 . . ?
C1B B4B B9B 105.15(9) . . ?
C1B B4B B10B 105.48(10) . . ?
B9B B4B B10B 61.24(8) . . ?
C1B B4B B5B 58.75(7) . . ?
B9B B4B B5B 108.74(10) . . ?
B10B B4B B5B 60.02(8) . . ?
C1B B4B B3B 58.51(7) . . ?
B9B B4B B3B 59.91(8) . . ?
B10B B4B B3B 108.88(10) . . ?
B5B B4B B3B 107.77(9) . . ?
C1B B4B H4B 124.6 . . ?
B9B B4B H4B 121.7 . . ?
B10B B4B H4B 121.5 . . ?
B5B B4B H4B 121.5 . . ?
B3B B4B H4B 121.6 . . ?
C1C B5C B8C 105.17(9) . . ?
C1C B5C B7C 105.39(10) . . ?
B8C B5C B7C 61.29(8) . . ?
C1C B5C B4C 58.58(7) . . ?
B8C B5C B4C 108.81(10) . . ?
B7C B5C B4C 60.08(8) . . ?
C1C B5C B1C 58.55(7) . . ?
B8C B5C B1C 59.84(8) . . ?
B7C B5C B1C 108.78(10) . . ?
B4C B5C B1C 107.62(10) . . ?
C1C B5C H5CA 124.7 . . ?
B8C B5C H5CA 121.7 . . ?
B7C B5C H5CA 121.5 . . ?
B4C B5C H5CA 121.6 . . ?
B1C B5C H5CA 121.7 . . ?
B11C B9C B2C 105.83(9) . . ?
B11C B9C B1C 105.99(9) . . ?
B2C B9C B1C 60.16(8) . . ?
B11C B9C B8C 59.63(8) . . ?
B2C B9C B8C 107.47(10) . . ?
B1C B9C B8C 59.32(8) . . ?
B11C B9C B10C 59.32(8) . . ?
B2C B9C B10C 59.44(8) . . ?
B1C B9C B10C 107.61(9) . . ?
B8C B9C B10C 107.95(9) . . ?
B11C B9C H9C 123.3 . . ?
B2C B9C H9C 122.4 . . ?
B1C B9C H9C 122.3 . . ?
B8C B9C H9C 121.8 . . ?
B10C B9C H9C 121.8 . . ?
C1C B4C B3C 59.10(7) . . ?
C1C B4C B6C 105.81(9) . . ?
B3C B4C B6C 59.95(8) . . ?
C1C B4C B7C 105.48(9) . . ?
B3C B4C B7C 108.65(10) . . ?
B6C B4C B7C 61.05(8) . . ?
C1C B4C B5C 59.15(7) . . ?
B3C B4C B5C 108.41(9) . . ?
B6C B4C B5C 108.77(10) . . ?
B7C B4C B5C 59.63(8) . . ?
C1C B4C H4C 124.1 . . ?
B3C B4C H4C 121.3 . . ?
B6C B4C H4C 121.6 . . ?
B7C B4C H4C 121.9 . . ?
B5C B4C H4C 121.4 . . ?
C1A B4A B5A 59.10(8) . . ?
C1A B4A B10A 106.05(10) . . ?
B5A B4A B10A 60.29(8) . . ?
C1A B4A B9A 105.60(10) . . ?
B5A B4A B9A 108.78(10) . . ?
B10A B4A B9A 60.83(8) . . ?
C1A B4A B3A 58.91(8) . . ?
B5A B4A B3A 108.23(10) . . ?
B10A B4A B3A 108.74(10) . . ?
B9A B4A B3A 59.88(8) . . ?
C1A B4A H4A 124.1 . . ?
B5A B4A H4A 121.2 . . ?
B10A B4A H4A 121.5 . . ?
B9A B4A H4A 121.8 . . ?
B3A B4A H4A 121.5 . . ?
B11B B9B B4B 106.00(10) . . ?
B11B B9B B3B 106.04(10) . . ?
B4B B9B B3B 60.36(8) . . ?
B11B B9B B8B 59.34(8) . . ?
B4B B9B B8B 107.79(10) . . ?
B3B B9B B8B 59.56(8) . . ?
B11B B9B B10B 59.49(8) . . ?
B4B B9B B10B 59.42(8) . . ?
B3B B9B B10B 107.80(10) . . ?
B8B B9B B10B 107.96(10) . . ?
B11B B9B H9B 123.3 . . ?
B4B B9B H9B 122.2 . . ?
B3B B9B H9B 122.1 . . ?
B8B B9B H9B 121.7 . . ?
B10B B9B H9B 121.7 . . ?
B11C B7C B5C 106.21(10) . . ?
B11C B7C B4C 106.06(10) . . ?
B5C B7C B4C 60.29(8) . . ?
B11C B7C B8C 59.55(8) . . ?
B5C B7C B8C 59.27(8) . . ?
B4C B7C B8C 107.37(10) . . ?
B11C B7C B6C 59.72(8) . . ?
B5C B7C B6C 108.02(10) . . ?
B4C B7C B6C 59.46(8) . . ?
B8C B7C B6C 108.21(9) . . ?
B11C B7C H7C 123.1 . . ?
B5C B7C H7C 122.2 . . ?
B4C B7C H7C 122.4 . . ?
B8C B7C H7C 121.9 . . ?
B6C B7C H7C 121.5 . . ?
C1A B1A B7A 105.60(10) . . ?
C1A B1A B2A 58.65(8) . . ?
B7A B1A B2A 60.13(8) . . ?
C1A B1A B6A 105.56(10) . . ?
B7A B1A B6A 60.99(8) . . ?
B2A B1A B6A 108.72(10) . . ?
C1A B1A B5A 58.96(8) . . ?
B7A B1A B5A 108.65(10) . . ?
B2A B1A B5A 107.87(10) . . ?
B6A B1A B5A 59.85(8) . . ?
C1A B1A H1A 124.3 . . ?
B7A B1A H1A 121.6 . . ?
B2A B1A H1A 121.5 . . ?
B6A B1A H1A 121.7 . . ?
B5A B1A H1A 121.5 . . ?
C1A B3A B9A 105.79(10) . . ?
C1A B3A B8A 105.33(10) . . ?
B9A B3A B8A 60.95(8) . . ?
C1A B3A B4A 59.00(8) . . ?
B9A B3A B4A 60.03(8) . . ?
B8A B3A B4A 108.53(10) . . ?
C1A B3A B2A 58.52(8) . . ?
B9A B3A B2A 108.66(10) . . ?
B8A B3A B2A 59.92(8) . . ?
B4A B3A B2A 107.73(10) . . ?
C1A B3A H3A 124.3 . . ?
B9A B3A H3A 121.5 . . ?
B8A B3A H3A 121.8 . . ?
B4A B3A H3A 121.5 . . ?
B2A B3A H3A 121.7 . . ?
B4A B10A B11A 106.04(10) . . ?
B4A B10A B5A 59.83(8) . . ?
B11A B10A B5A 105.77(10) . . ?
B4A B10A B9A 59.68(8) . . ?
B11A B10A B9A 59.52(8) . . ?
B5A B10A B9A 107.50(10) . . ?
B4A B10A B6A 107.39(10) . . ?
B11A B10A B6A 59.31(8) . . ?
B5A B10A B6A 59.43(8) . . ?
B9A B10A B6A 107.92(10) . . ?
B4A B10A H10F 122.4 . . ?
B11A B10A H10F 123.3 . . ?
B5A B10A H10F 122.5 . . ?
B9A B10A H10F 121.6 . . ?
B6A B10A H10F 121.9 . . ?
B11A B9A B3A 106.13(10) . . ?
B11A B9A B4A 105.96(10) . . ?
B3A B9A B4A 60.09(8) . . ?
B11A B9A B10A 59.61(8) . . ?
B3A B9A B10A 107.84(10) . . ?
B4A B9A B10A 59.49(8) . . ?
B11A B9A B8A 59.36(8) . . ?
B3A B9A B8A 59.59(8) . . ?
B4A B9A B8A 107.50(10) . . ?
B10A B9A B8A 108.07(10) . . ?
B11A B9A H9A 123.3 . . ?
B3A B9A H9A 122.2 . . ?
B4A B9A H9A 122.4 . . ?
B10A B9A H9A 121.6 . . ?
B8A B9A H9A 121.8 . . ?
C1A B2A B1A 59.11(8) . . ?
C1A B2A B8A 105.55(10) . . ?
B1A B2A B8A 108.40(10) . . ?
C1A B2A B7A 105.71(10) . . ?
B1A B2A B7A 59.81(8) . . ?
B8A B2A B7A 60.82(8) . . ?
C1A B2A B3A 58.92(8) . . ?
B1A B2A B3A 108.02(10) . . ?
B8A B2A B3A 59.79(8) . . ?
B7A B2A B3A 108.46(10) . . ?
C1A B2A H2A 124.1 . . ?
B1A B2A H2A 121.5 . . ?
B8A B2A H2A 121.9 . . ?
B7A B2A H2A 121.8 . . ?
B3A B2A H2A 121.6 . . ?
B11A B8A B3A 106.17(10) . . ?
B11A B8A B2A 106.22(10) . . ?
B3A B8A B2A 60.29(8) . . ?
B11A B8A B9A 59.54(8) . . ?
B3A B8A B9A 59.45(8) . . ?
B2A B8A B9A 107.77(10) . . ?
B11A B8A B7A 59.54(8) . . ?
B3A B8A B7A 107.88(10) . . ?
B2A B8A B7A 59.60(8) . . ?
B9A B8A B7A 108.14(10) . . ?
B11A B8A H8A 123.2 . . ?
B3A B8A H8A 122.2 . . ?
B2A B8A H8A 122.2 . . ?
B9A B8A H8A 121.7 . . ?
B7A B8A H8A 121.6 . . ?
B3C B6C B4C 60.01(8) . . ?
B3C B6C B11C 105.80(10) . . ?
B4C B6C B11C 105.55(10) . . ?
B3C B6C B10C 59.62(8) . . ?
B4C B6C B10C 107.46(10) . . ?
B11C B6C B10C 59.26(8) . . ?
B3C B6C B7C 107.46(10) . . ?
B4C B6C B7C 59.49(8) . . ?
B11C B6C B7C 59.03(8) . . ?
B10C B6C B7C 107.53(9) . . ?
B3C B6C H6CA 122.3 . . ?
B4C B6C H6CA 122.5 . . ?
B11C B6C H6CA 123.6 . . ?
B10C B6C H6CA 121.9 . . ?
B7C B6C H6CA 122.0 . . ?
B11A B6A B5A 106.20(10) . . ?
B11A B6A B1A 106.02(10) . . ?
B5A B6A B1A 60.11(8) . . ?
B11A B6A B10A 59.59(8) . . ?
B5A B6A B10A 59.70(8) . . ?
B1A B6A B10A 107.85(10) . . ?
B11A B6A B7A 59.50(8) . . ?
B5A B6A B7A 107.55(10) . . ?
B1A B6A B7A 59.35(8) . . ?
B10A B6A B7A 108.16(10) . . ?
B11A B6A H6AA 123.2 . . ?
B5A B6A H6AA 122.3 . . ?
B1A B6A H6AA 122.3 . . ?
B10A B6A H6AA 121.5 . . ?
B7A B6A H6AA 121.8 . . ?
B11A B7A B1A 106.12(10) . . ?
B11A B7A B2A 106.07(10) . . ?
B1A B7A B2A 60.05(8) . . ?
B11A B7A B8A 59.36(8) . . ?
B1A B7A B8A 107.61(10) . . ?
B2A B7A B8A 59.58(8) . . ?
B11A B7A B6A 59.32(8) . . ?
B1A B7A B6A 59.66(8) . . ?
B2A B7A B6A 107.60(10) . . ?
B8A B7A B6A 107.71(10) . . ?
B11A B7A H7A 123.3 . . ?
B1A B7A H7A 122.2 . . ?
B2A B7A H7A 122.3 . . ?
B8A B7A H7A 121.8 . . ?
B6A B7A H7A 121.8 . . ?
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
S1C C19C 1.8104(13) . ?
S1C C12C 1.8139(13) . ?
S1C B11C 1.8928(14) . ?
S1B C12B 1.8121(13) . ?
S1B C19B 1.8132(13) . ?
S1B B11B 1.8936(14) . ?
S1A C12A 1.8122(13) . ?
S1A C19A 1.8162(13) . ?
S1A B11A 1.8987(14) . ?
O8C C7C 1.3712(16) . ?
O8C C9C 1.4231(18) . ?
O8B C7B 1.3729(15) . ?
O8B C9B 1.4281(16) . ?
O8A C7A 1.3776(16) . ?
O8A C9A 1.4296(18) . ?
C4B C11B 1.3872(19) . ?
C4B C5B 1.3942(18) . ?
C4B C3B 1.5091(17) . ?
C2B C3B 1.5214(17) . ?
C2B C1B 1.5316(16) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C4C C5C 1.3880(19) . ?
C4C C11C 1.393(2) . ?
C4C C3C 1.5037(19) . ?
C14A C15A 1.5303(17) . ?
C14A C18A 1.5345(17) . ?
C14A C13A 1.5349(17) . ?
C14A H14A 0.9800 . ?
C1B B3B 1.7137(18) . ?
C1B B1B 1.7176(18) . ?
C1B B2B 1.7179(17) . ?
C1B B5B 1.7184(18) . ?
C1B B4B 1.7229(18) . ?
C2C C1C 1.5315(17) . ?
C2C C3C 1.5322(18) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C19A C18A 1.5272(17) . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C18B C19B 1.5290(17) . ?
C18B C14B 1.5329(18) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C10A C11A 1.385(2) . ?
C10A C7A 1.3942(19) . ?
C10A H10E 0.9300 . ?
C7B C10B 1.3858(18) . ?
C7B C6B 1.3922(18) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19C C18C 1.5231(18) . ?
C19C H19A 0.9700 . ?
C19C H19B 0.9700 . ?
C2A C3A 1.5200(19) . ?
C2A C1A 1.5343(17) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C1A B2A 1.7114(18) . ?
C1A B3A 1.7187(18) . ?
C1A B1A 1.7197(19) . ?
C1A B4A 1.7204(18) . ?
C1A B5A 1.7208(18) . ?
C14B C13B 1.5270(17) . ?
C14B C15B 1.5309(17) . ?
C14B H14B 0.9800 . ?
C1C B1C 1.7149(18) . ?
C1C B4C 1.7157(18) . ?
C1C B2C 1.7207(18) . ?
C1C B3C 1.7221(18) . ?
C1C B5C 1.7261(18) . ?
C18C C14C 1.5324(17) . ?
C18C H18A 0.9700 . ?
C18C H18B 0.9700 . ?
C13B C12B 1.5218(17) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C15B C16B 1.5225(18) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C7A C6A 1.3815(19) . ?
C14C C15C 1.5261(18) . ?
C14C C13C 1.5352(17) . ?
C14C H14C 0.9800 . ?
C5B C6B 1.3826(18) . ?
C5B H5B 0.9300 . ?
C12C C13C 1.5229(18) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C15C C16C 1.5250(18) . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
C11B C10B 1.3902(18) . ?
C11B H11B 0.9300 . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C10B H10B 0.9300 . ?
C13C H13A 0.9700 . ?
C13C H13B 0.9700 . ?
C7C C6C 1.384(2) . ?
C7C C10C 1.3903(19) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C15A C16A 1.5241(18) . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C6B H6B 0.9300 . ?
C11C C10C 1.377(2) . ?
C11C H11C 0.9300 . ?
C12A C13A 1.5251(18) . ?
C12A H12E 0.9700 . ?
C12A H12F 0.9700 . ?
C13A H13E 0.9700 . ?
C13A H13F 0.9700 . ?
C11A C4A 1.389(2) . ?
C11A H11A 0.9300 . ?
C6A C5A 1.3962(19) . ?
C6A H6A 0.9300 . ?
C17A C16A 1.5223(18) . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
C4A C5A 1.385(2) . ?
C4A C3A 1.516(2) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C5A H5A 0.9300 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C10C H10C 0.9300 . ?
C16B C17B 1.5218(19) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C5C C6C 1.391(2) . ?
C5C H5C 0.9300 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
B11C B7C 1.7642(19) . ?
B11C B10C 1.7668(19) . ?
B11C B9C 1.7681(19) . ?
B11C B8C 1.7706(19) . ?
B11C B6C 1.7769(19) . ?
C16C C17C 1.519(2) . ?
C16C H16A 0.9700 . ?
C16C H16B 0.9700 . ?
B11B B9B 1.7653(19) . ?
B11B B7B 1.7653(19) . ?
B11B B8B 1.7656(19) . ?
B11B B6B 1.7713(19) . ?
B11B B10B 1.7715(19) . ?
C6C H6C 0.9300 . ?
B2C B9C 1.7698(19) . ?
B2C B10C 1.771(2) . ?
B2C B3C 1.7765(19) . ?
B2C B1C 1.7790(19) . ?
B2C H2C 1.1000 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
B5A B4A 1.768(2) . ?
B5A B6A 1.771(2) . ?
B5A B1A 1.776(2) . ?
B5A B10A 1.776(2) . ?
B5A H5AA 1.1000 . ?
B1B B7B 1.7670(19) . ?
B1B B5B 1.7721(19) . ?
B1B B6B 1.774(2) . ?
B1B B2B 1.7795(19) . ?
B1B H1B 1.1000 . ?
B2B B8B 1.7675(19) . ?
B2B B7B 1.7727(19) . ?
B2B B3B 1.7794(19) . ?
B2B H2B 1.1000 . ?
B10B B4B 1.772(2) . ?
B10B B5B 1.7760(19) . ?
B10B B6B 1.796(2) . ?
B10B B9B 1.805(2) . ?
B10B H10D 1.1000 . ?
B6B B5B 1.7725(19) . ?
B6B B7B 1.8000(19) . ?
B6B H6BA 1.1000 . ?
B11A B6A 1.765(2) . ?
B11A B8A 1.765(2) . ?
B11A B7A 1.7686(19) . ?
B11A B9A 1.769(2) . ?
B11A B10A 1.770(2) . ?
B5B B4B 1.779(2) . ?
B5B H5BA 1.1000 . ?
B3C B6C 1.774(2) . ?
B3C B4C 1.7748(19) . ?
B3C B10C 1.7751(19) . ?
B3C H3C 1.1000 . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
B10C B6C 1.7965(19) . ?
B10C B9C 1.8020(19) . ?
B10C H10A 1.1000 . ?
B8B B3B 1.7759(19) . ?
B8B B7B 1.7941(19) . ?
B8B B9B 1.8012(19) . ?
B8B H8B 1.1000 . ?
B1C B8C 1.768(2) . ?
B1C B9C 1.780(2) . ?
B1C B5C 1.7799(19) . ?
B1C H1C 1.1000 . ?
B3B B9B 1.7739(19) . ?
B3B B4B 1.7820(19) . ?
B3B H3B 1.1000 . ?
B8C B5C 1.765(2) . ?
B8C B9C 1.7930(19) . ?
B8C B7C 1.8005(19) . ?
B8C H8C 1.1000 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
B7B H7B 1.1000 . ?
B4B B9B 1.7706(19) . ?
B4B H4B 1.1000 . ?
B5C B7C 1.768(2) . ?
B5C B4C 1.780(2) . ?
B5C H5CA 1.1000 . ?
B9C H9C 1.1000 . ?
B4C B6C 1.775(2) . ?
B4C B7C 1.776(2) . ?
B4C H4C 1.1000 . ?
B4A B10A 1.769(2) . ?
B4A B9A 1.772(2) . ?
B4A B3A 1.773(2) . ?
B4A H4A 1.1000 . ?
B9B H9B 1.1000 . ?
B7C B6C 1.804(2) . ?
B7C H7C 1.1000 . ?
B1A B7A 1.769(2) . ?
B1A B2A 1.773(2) . ?
B1A B6A 1.775(2) . ?
B1A H1A 1.1000 . ?
B3A B9A 1.770(2) . ?
B3A B8A 1.772(2) . ?
B3A B2A 1.781(2) . ?
B3A H3A 1.1000 . ?
B10A B9A 1.793(2) . ?
B10A B6A 1.797(2) . ?
B10A H10F 1.1000 . ?
B9A B8A 1.796(2) . ?
B9A H9A 1.1000 . ?
B2A B8A 1.775(2) . ?
B2A B7A 1.775(2) . ?
B2A H2A 1.1000 . ?
B8A B7A 1.796(2) . ?
B8A H8A 1.1000 . ?
B6C H6CA 1.1000 . ?
B6A B7A 1.798(2) . ?
B6A H6AA 1.1000 . ?
B7A H7A 1.1000 . ?
