#------------------------------------------------------------------------------
#$Date: 2018-09-12 16:15:27 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/70/7117016.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_7117016
loop_
_publ_author_name
'Eller, Christina'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Stephan, Douglas W.'
'Erker, Gerhard'
_publ_section_title
;
 Thiophene synthesis via 1,1-carboboration
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   33
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7226
_journal_page_last               7229
_journal_paper_doi               10.1039/c5cc01806d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C24 H23 F5 S'
_chemical_formula_weight         438.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.4977(3)
_cell_length_b                   10.21320(10)
_cell_length_c                   19.1177(2)
_cell_measurement_reflns_used    7873
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     4425.51(9)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23358
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+2.7506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                6694
_reflns_number_total             7906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01806d2.cif
_cod_data_source_block           erk7505
_cod_original_cell_volume        4425.50(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7117016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.39109(3) 0.88092(5) 0.11325(3) 0.04342(15) Uani 1 1 d . . .
C2A C 0.35317(9) 0.8099(2) 0.16305(12) 0.0403(5) Uani 1 1 d . A .
C3A C 0.36318(9) 0.6778(2) 0.16730(11) 0.0375(4) Uani 1 1 d . . .
C4A C 0.40156(9) 0.63447(19) 0.13055(11) 0.0369(4) Uani 1 1 d . . .
C5A C 0.42063(9) 0.7353(2) 0.09821(12) 0.0394(5) Uani 1 1 d . B .
C6A C 0.31856(10) 0.8964(2) 0.19694(13) 0.0488(5) Uani 1 1 d D . .
C7A C 0.2884(11) 1.011(2) 0.1426(11) 0.069(5) Uani 0.24(2) 1 d PDU A 1
H701 H 0.2666 1.0643 0.1649 0.103 Uiso 0.24(2) 1 calc PR A 1
H702 H 0.2615 0.9754 0.0948 0.103 Uiso 0.24(2) 1 calc PR A 1
H703 H 0.3182 1.0635 0.1341 0.103 Uiso 0.24(2) 1 calc PR A 1
C8A C 0.2710(11) 0.8253(19) 0.2152(18) 0.083(6) Uani 0.24(2) 1 d PDU A 1
H801 H 0.2514 0.8867 0.2367 0.124 Uiso 0.24(2) 1 calc PR A 1
H802 H 0.2889 0.7559 0.2513 0.124 Uiso 0.24(2) 1 calc PR A 1
H803 H 0.2424 0.7880 0.1693 0.124 Uiso 0.24(2) 1 calc PR A 1
C9A C 0.3611(9) 0.960(3) 0.2693(11) 0.082(6) Uani 0.24(2) 1 d PDU A 1
H901 H 0.3392 1.0148 0.2908 0.124 Uiso 0.24(2) 1 calc PR A 1
H902 H 0.3895 1.0127 0.2578 0.124 Uiso 0.24(2) 1 calc PR A 1
H903 H 0.3816 0.8922 0.3053 0.124 Uiso 0.24(2) 1 calc PR A 1
C7C C 0.3112(6) 1.0337(7) 0.1642(7) 0.097(2) Uani 0.76(2) 1 d PDU A 2
H711 H 0.2889 1.0865 0.1862 0.146 Uiso 0.76(2) 1 calc PR A 2
H712 H 0.2902 1.0295 0.1098 0.146 Uiso 0.76(2) 1 calc PR A 2
H713 H 0.3497 1.0727 0.1755 0.146 Uiso 0.76(2) 1 calc PR A 2
C8C C 0.2577(2) 0.8374(7) 0.1818(5) 0.0730(17) Uani 0.76(2) 1 d PDU A 2
H811 H 0.2362 0.8935 0.2035 0.110 Uiso 0.76(2) 1 calc PR A 2
H812 H 0.2623 0.7512 0.2046 0.110 Uiso 0.76(2) 1 calc PR A 2
H813 H 0.2359 0.8303 0.1277 0.110 Uiso 0.76(2) 1 calc PR A 2
C9C C 0.3527(3) 0.9037(11) 0.2823(3) 0.078(2) Uani 0.76(2) 1 d PDU A 2
H911 H 0.3314 0.9582 0.3048 0.116 Uiso 0.76(2) 1 calc PR A 2
H912 H 0.3914 0.9411 0.2926 0.116 Uiso 0.76(2) 1 calc PR A 2
H913 H 0.3571 0.8163 0.3036 0.116 Uiso 0.76(2) 1 calc PR A 2
C10A C 0.46107(11) 0.7341(2) 0.05417(13) 0.0483(5) Uani 1 1 d D . .
C11A C 0.4710(6) 0.8751(8) 0.0366(7) 0.089(4) Uani 0.69(3) 1 d PDU B 1
H11A H 0.4966 0.8771 0.0085 0.133 Uiso 0.69(3) 1 calc PR B 1
H11B H 0.4892 0.9233 0.0835 0.133 Uiso 0.69(3) 1 calc PR B 1
H11C H 0.4334 0.9150 0.0066 0.133 Uiso 0.69(3) 1 calc PR B 1
C12A C 0.4277(6) 0.6651(11) -0.0218(4) 0.076(3) Uani 0.69(3) 1 d PDU B 1
H12A H 0.4524 0.6625 -0.0511 0.115 Uiso 0.69(3) 1 calc PR B 1
H12B H 0.3917 0.7128 -0.0495 0.115 Uiso 0.69(3) 1 calc PR B 1
H12C H 0.4179 0.5765 -0.0124 0.115 Uiso 0.69(3) 1 calc PR B 1
C13A C 0.5196(4) 0.6654(10) 0.0970(7) 0.064(2) Uani 0.69(3) 1 d PDU B 1
H13A H 0.5437 0.6668 0.0668 0.096 Uiso 0.69(3) 1 calc PR B 1
H13B H 0.5121 0.5754 0.1070 0.096 Uiso 0.69(3) 1 calc PR B 1
H13C H 0.5401 0.7103 0.1445 0.096 Uiso 0.69(3) 1 calc PR B 1
C11C C 0.4771(9) 0.8696(12) 0.0316(11) 0.049(4) Uani 0.31(3) 1 d PDU B 2
H11D H 0.5028 0.8585 0.0040 0.074 Uiso 0.31(3) 1 calc PR B 2
H11E H 0.4971 0.9211 0.0768 0.074 Uiso 0.31(3) 1 calc PR B 2
H11F H 0.4413 0.9145 -0.0001 0.074 Uiso 0.31(3) 1 calc PR B 2
C12C C 0.4444(11) 0.641(2) -0.0119(13) 0.074(5) Uani 0.31(3) 1 d PDU B 2
H12D H 0.4732 0.6461 -0.0352 0.110 Uiso 0.31(3) 1 calc PR B 2
H12E H 0.4057 0.6637 -0.0487 0.110 Uiso 0.31(3) 1 calc PR B 2
H12F H 0.4434 0.5520 0.0058 0.110 Uiso 0.31(3) 1 calc PR B 2
C13C C 0.5222(8) 0.694(3) 0.1136(14) 0.088(7) Uani 0.31(3) 1 d PDU B 2
H13D H 0.5507 0.6900 0.0897 0.132 Uiso 0.31(3) 1 calc PR B 2
H13E H 0.5193 0.6091 0.1344 0.132 Uiso 0.31(3) 1 calc PR B 2
H13F H 0.5350 0.7585 0.1539 0.132 Uiso 0.31(3) 1 calc PR B 2
C21A C 0.33816(9) 0.5788(2) 0.20379(12) 0.0401(5) Uani 1 1 d . . .
F22A F 0.25772(7) 0.54263(19) 0.08952(9) 0.0764(5) Uani 1 1 d . . .
C22A C 0.28699(11) 0.5112(3) 0.16211(14) 0.0520(6) Uani 1 1 d . . .
F23A F 0.21571(9) 0.3499(2) 0.15030(12) 0.1028(7) Uani 1 1 d . . .
C23A C 0.26524(12) 0.4122(3) 0.19258(17) 0.0635(7) Uani 1 1 d . . .
F24A F 0.27285(10) 0.28014(18) 0.29517(12) 0.0984(7) Uani 1 1 d . . .
C24A C 0.29433(14) 0.3768(2) 0.26598(18) 0.0633(7) Uani 1 1 d . . .
F25A F 0.37271(9) 0.40837(19) 0.38236(10) 0.0853(5) Uani 1 1 d . . .
C25A C 0.34483(12) 0.4409(3) 0.30951(15) 0.0568(6) Uani 1 1 d . . .
F26A F 0.41672(6) 0.59861(16) 0.32168(8) 0.0656(4) Uani 1 1 d . . .
C26A C 0.36623(10) 0.5396(2) 0.27779(13) 0.0466(5) Uani 1 1 d . . .
C31A C 0.41793(9) 0.4934(2) 0.13160(12) 0.0387(5) Uani 1 1 d . . .
C32A C 0.38578(11) 0.4095(2) 0.07370(14) 0.0519(6) Uani 1 1 d . . .
H32A H 0.3530 0.4413 0.0329 0.062 Uiso 1 1 calc R . .
C33A C 0.40178(12) 0.2784(2) 0.07558(17) 0.0631(7) Uani 1 1 d . . .
H33A H 0.3798 0.2223 0.0359 0.076 Uiso 1 1 calc R . .
C34A C 0.44930(11) 0.2308(2) 0.13480(16) 0.0579(6) Uani 1 1 d . . .
H34A H 0.4603 0.1424 0.1354 0.069 Uiso 1 1 calc R . .
C35A C 0.48096(11) 0.3122(2) 0.19346(15) 0.0545(6) Uani 1 1 d . . .
H35A H 0.5132 0.2794 0.2346 0.065 Uiso 1 1 calc R . .
C36A C 0.46518(10) 0.4428(2) 0.19168(13) 0.0460(5) Uani 1 1 d . . .
H36A H 0.4869 0.4980 0.2320 0.055 Uiso 1 1 calc R . .
S1B S 0.12969(3) 0.66319(6) 0.23329(4) 0.05641(18) Uani 1 1 d . . .
C2B C 0.16138(11) 0.7436(2) 0.31832(14) 0.0488(5) Uani 1 1 d . C .
C3B C 0.14425(10) 0.8719(2) 0.30912(13) 0.0428(5) Uani 1 1 d . . .
C4B C 0.10560(10) 0.9046(2) 0.23305(13) 0.0445(5) Uani 1 1 d . . .
C5B C 0.09336(11) 0.8000(2) 0.18481(14) 0.0507(6) Uani 1 1 d . D .
C6B C 0.20003(13) 0.6671(3) 0.38762(15) 0.0601(7) Uani 1 1 d D . .
C7B C 0.2090(6) 0.5297(7) 0.3673(5) 0.121(4) Uani 0.555(11) 1 d PDU C 1
H721 H 0.2337 0.4831 0.4124 0.181 Uiso 0.555(11) 1 calc PR C 1
H722 H 0.2281 0.5308 0.3311 0.181 Uiso 0.555(11) 1 calc PR C 1
H723 H 0.1711 0.4862 0.3451 0.181 Uiso 0.555(11) 1 calc PR C 1
C8B C 0.1726(4) 0.6656(12) 0.4454(5) 0.110(3) Uani 0.555(11) 1 d PDU C 1
H821 H 0.1974 0.6161 0.4892 0.165 Uiso 0.555(11) 1 calc PR C 1
H822 H 0.1339 0.6249 0.4239 0.165 Uiso 0.555(11) 1 calc PR C 1
H823 H 0.1685 0.7546 0.4603 0.165 Uiso 0.555(11) 1 calc PR C 1
C9B C 0.2602(3) 0.7348(10) 0.4216(7) 0.132(4) Uani 0.555(11) 1 d PDU C 1
H921 H 0.2854 0.6868 0.4658 0.198 Uiso 0.555(11) 1 calc PR C 1
H922 H 0.2550 0.8236 0.4360 0.198 Uiso 0.555(11) 1 calc PR C 1
H923 H 0.2783 0.7370 0.3844 0.198 Uiso 0.555(11) 1 calc PR C 1
C7D C 0.2441(6) 0.5829(15) 0.3715(7) 0.111(4) Uani 0.445(11) 1 d PDU C 2
H731 H 0.2678 0.5356 0.4169 0.167 Uiso 0.445(11) 1 calc PR C 2
H732 H 0.2695 0.6377 0.3554 0.167 Uiso 0.445(11) 1 calc PR C 2
H733 H 0.2235 0.5210 0.3317 0.167 Uiso 0.445(11) 1 calc PR C 2
C8D C 0.1591(5) 0.5741(15) 0.4095(8) 0.120(5) Uani 0.445(11) 1 d PDU C 2
H831 H 0.1824 0.5234 0.4536 0.180 Uiso 0.445(11) 1 calc PR C 2
H832 H 0.1391 0.5153 0.3677 0.180 Uiso 0.445(11) 1 calc PR C 2
H833 H 0.1301 0.6252 0.4208 0.180 Uiso 0.445(11) 1 calc PR C 2
C9D C 0.2301(7) 0.7473(8) 0.4572(5) 0.110(4) Uani 0.445(11) 1 d PDU C 2
H931 H 0.2535 0.6905 0.4983 0.164 Uiso 0.445(11) 1 calc PR C 2
H932 H 0.2007 0.7921 0.4709 0.164 Uiso 0.445(11) 1 calc PR C 2
H933 H 0.2556 0.8112 0.4474 0.164 Uiso 0.445(11) 1 calc PR C 2
C10B C 0.05542(13) 0.7892(3) 0.10065(15) 0.0648(7) Uani 1 1 d D . .
C11B C 0.0408(5) 0.6437(5) 0.0758(4) 0.078(2) Uani 0.65(2) 1 d PDU D 1
H11G H 0.0168 0.6404 0.0221 0.117 Uiso 0.65(2) 1 calc PR D 1
H11H H 0.0194 0.6045 0.1040 0.117 Uiso 0.65(2) 1 calc PR D 1
H11I H 0.0772 0.5959 0.0857 0.117 Uiso 0.65(2) 1 calc PR D 1
C12B C 0.0862(5) 0.8517(13) 0.0539(6) 0.095(3) Uani 0.65(2) 1 d PDU D 1
H12G H 0.0615 0.8442 0.0007 0.142 Uiso 0.65(2) 1 calc PR D 1
H12H H 0.1235 0.8075 0.0637 0.142 Uiso 0.65(2) 1 calc PR D 1
H12I H 0.0935 0.9434 0.0674 0.142 Uiso 0.65(2) 1 calc PR D 1
C13B C -0.0052(3) 0.8554(10) 0.0826(6) 0.079(2) Uani 0.65(2) 1 d PDU D 1
H13G H -0.0285 0.8480 0.0289 0.119 Uiso 0.65(2) 1 calc PR D 1
H13H H 0.0006 0.9471 0.0967 0.119 Uiso 0.65(2) 1 calc PR D 1
H13I H -0.0256 0.8125 0.1109 0.119 Uiso 0.65(2) 1 calc PR D 1
C11D C 0.0717(12) 0.6617(14) 0.0717(8) 0.101(5) Uani 0.35(2) 1 d PDU D 2
H11J H 0.0480 0.6523 0.0182 0.152 Uiso 0.35(2) 1 calc PR D 2
H11K H 0.0642 0.5884 0.0991 0.152 Uiso 0.35(2) 1 calc PR D 2
H11L H 0.1131 0.6633 0.0793 0.152 Uiso 0.35(2) 1 calc PR D 2
C12D C 0.0752(8) 0.9014(15) 0.0596(10) 0.080(4) Uani 0.35(2) 1 d PDU D 2
H12J H 0.0520 0.8974 0.0057 0.120 Uiso 0.35(2) 1 calc PR D 2
H12K H 0.1166 0.8908 0.0685 0.120 Uiso 0.35(2) 1 calc PR D 2
H12L H 0.0692 0.9855 0.0792 0.120 Uiso 0.35(2) 1 calc PR D 2
C13D C -0.0084(6) 0.808(2) 0.0889(14) 0.098(6) Uani 0.35(2) 1 d PDU D 2
H13J H -0.0325 0.8022 0.0353 0.148 Uiso 0.35(2) 1 calc PR D 2
H13K H -0.0135 0.8934 0.1077 0.148 Uiso 0.35(2) 1 calc PR D 2
H13L H -0.0202 0.7405 0.1159 0.148 Uiso 0.35(2) 1 calc PR D 2
C21B C 0.16146(10) 0.9758(2) 0.36812(12) 0.0438(5) Uani 1 1 d . . .
F22B F 0.08185(6) 0.92731(17) 0.40402(9) 0.0690(4) Uani 1 1 d . . .
C22B C 0.12841(10) 1.0026(2) 0.41127(14) 0.0501(6) Uani 1 1 d . . .
F23B F 0.10892(8) 1.12392(19) 0.50388(10) 0.0851(5) Uani 1 1 d . . .
C23B C 0.14161(12) 1.1045(3) 0.46216(14) 0.0593(7) Uani 1 1 d . . .
F24B F 0.20087(10) 1.28586(17) 0.51830(10) 0.0952(6) Uani 1 1 d . . .
C24B C 0.18832(14) 1.1851(3) 0.47009(15) 0.0640(7) Uani 1 1 d . . .
F25B F 0.26938(9) 1.23756(18) 0.43812(10) 0.0893(6) Uani 1 1 d . . .
C25B C 0.22241(13) 1.1608(3) 0.42900(15) 0.0616(7) Uani 1 1 d . . .
F26B F 0.24304(7) 1.03743(16) 0.33951(10) 0.0735(5) Uani 1 1 d . . .
C26B C 0.20884(11) 1.0583(2) 0.37897(14) 0.0527(6) Uani 1 1 d . . .
C31B C 0.08336(10) 1.0414(2) 0.21424(13) 0.0442(5) Uani 1 1 d . . .
C32B C 0.03260(11) 1.0816(2) 0.22345(15) 0.0542(6) Uani 1 1 d . . .
H32B H 0.0112 1.0212 0.2400 0.065 Uiso 1 1 calc R . .
C33B C 0.01281(12) 1.2100(3) 0.20860(17) 0.0645(7) Uani 1 1 d . . .
H33B H -0.0221 1.2354 0.2144 0.077 Uiso 1 1 calc R . .
C34B C 0.04390(13) 1.2991(3) 0.18568(18) 0.0684(8) Uani 1 1 d . . .
H34B H 0.0306 1.3861 0.1758 0.082 Uiso 1 1 calc R . .
C35B C 0.09472(13) 1.2611(3) 0.1771(2) 0.0758(9) Uani 1 1 d . . .
H35B H 0.1162 1.3224 0.1613 0.091 Uiso 1 1 calc R . .
C36B C 0.11456(12) 1.1333(3) 0.19149(17) 0.0620(7) Uani 1 1 d . . .
H36B H 0.1496 1.1089 0.1857 0.074 Uiso 1 1 calc R . .
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_
_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
C2A S1A C5A 94.45(10) . .
C3A C2A C6A 131.3(2) . .
C3A C2A S1A 109.02(16) . .
C6A C2A S1A 119.55(16) . .
C2A C3A C4A 114.15(19) . .
C2A C3A C21A 127.0(2) . .
C4A C3A C21A 118.82(18) . .
C5A C4A C3A 112.73(18) . .
C5A C4A C31A 126.51(19) . .
C3A C4A C31A 120.75(18) . .
C4A C5A C10A 130.31(19) . .
C4A C5A S1A 109.64(16) . .
C10A C5A S1A 120.05(15) . .
C7C C6A C8A 123.6(10) . .
C7C C6A C9A 85.2(9) . .
C8A C6A C9A 108.3(9) . .
C7C C6A C9C 109.1(4) . .
C8A C6A C9C 86.3(11) . .
C9A C6A C9C 26.0(9) . .
C7C C6A C2A 110.9(4) . .
C8A C6A C2A 114.7(9) . .
C9A C6A C2A 109.4(9) . .
C9C C6A C2A 108.3(3) . .
C7C C6A C8C 109.3(4) . .
C8A C6A C8C 23.0(10) . .
C9A C6A C8C 128.3(10) . .
C9C C6A C8C 108.7(4) . .
C2A C6A C8C 110.5(3) . .
C7C C6A C7A 22.6(8) . .
C8A C6A C7A 107.5(9) . .
C9A C6A C7A 106.1(9) . .
C9C C6A C7A 127.5(8) . .
C2A C6A C7A 110.6(9) . .
C8C C6A C7A 89.2(9) . .
C6A C7A H701 109.5 . .
C6A C7A H702 109.5 . .
H701 C7A H702 109.5 . .
C6A C7A H703 109.5 . .
H701 C7A H703 109.5 . .
H702 C7A H703 109.5 . .
C6A C8A H801 109.5 . .
C6A C8A H802 109.5 . .
H801 C8A H802 109.5 . .
C6A C8A H803 109.5 . .
H801 C8A H803 109.5 . .
H802 C8A H803 109.5 . .
C6A C9A H901 109.5 . .
C6A C9A H902 109.5 . .
H901 C9A H902 109.5 . .
C6A C9A H903 109.5 . .
H901 C9A H903 109.5 . .
H902 C9A H903 109.5 . .
C6A C7C H711 109.5 . .
C6A C7C H712 109.5 . .
H711 C7C H712 109.5 . .
C6A C7C H713 109.5 . .
H711 C7C H713 109.5 . .
H712 C7C H713 109.5 . .
C6A C8C H811 109.5 . .
C6A C8C H812 109.5 . .
H811 C8C H812 109.5 . .
C6A C8C H813 109.5 . .
H811 C8C H813 109.5 . .
H812 C8C H813 109.5 . .
C6A C9C H911 109.5 . .
C6A C9C H912 109.5 . .
H911 C9C H912 109.5 . .
C6A C9C H913 109.5 . .
H911 C9C H913 109.5 . .
H912 C9C H913 109.5 . .
C12C C10A C11A 115.5(12) . .
C12C C10A C5A 116.1(9) . .
C11A C10A C5A 107.8(6) . .
C12C C10A C13A 93.4(10) . .
C11A C10A C13A 111.0(6) . .
C5A C10A C13A 112.5(5) . .
C12C C10A C12A 17.1(10) . .
C11A C10A C12A 107.3(6) . .
C5A C10A C12A 107.5(5) . .
C13A C10A C12A 110.5(5) . .
C12C C10A C11C 110.5(11) . .
C11A C10A C11C 7.9(14) . .
C5A C10A C11C 115.7(10) . .
C13A C10A C11C 106.1(10) . .
C12A C10A C11C 104.3(9) . .
C12C C10A C13C 109.0(11) . .
C11A C10A C13C 102.7(13) . .
C5A C10A C13C 104.3(11) . .
C13A C10A C13C 15.6(12) . .
C12A C10A C13C 126.1(11) . .
C11C C10A C13C 99.4(13) . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10A C12A H12A 109.5 . .
C10A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C10A C13A H13A 109.5 . .
C10A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C10A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C10A C11C H11D 109.5 . .
C10A C11C H11E 109.5 . .
H11D C11C H11E 109.5 . .
C10A C11C H11F 109.5 . .
H11D C11C H11F 109.5 . .
H11E C11C H11F 109.5 . .
C10A C12C H12D 109.5 . .
C10A C12C H12E 109.5 . .
H12D C12C H12E 109.5 . .
C10A C12C H12F 109.5 . .
H12D C12C H12F 109.5 . .
H12E C12C H12F 109.5 . .
C10A C13C H13D 109.5 . .
C10A C13C H13E 109.5 . .
H13D C13C H13E 109.5 . .
C10A C13C H13F 109.5 . .
H13D C13C H13F 109.5 . .
H13E C13C H13F 109.5 . .
C26A C21A C22A 115.8(2) . .
C26A C21A C3A 123.08(19) . .
C22A C21A C3A 120.8(2) . .
F22A C22A C23A 118.4(2) . .
F22A C22A C21A 119.2(2) . .
C23A C22A C21A 122.3(2) . .
F23A C23A C24A 119.8(2) . .
F23A C23A C22A 120.3(3) . .
C24A C23A C22A 119.9(2) . .
F24A C24A C23A 119.5(3) . .
F24A C24A C25A 120.5(3) . .
C23A C24A C25A 120.0(2) . .
F25A C25A C24A 120.0(2) . .
F25A C25A C26A 120.6(2) . .
C24A C25A C26A 119.3(2) . .
F26A C26A C21A 119.5(2) . .
F26A C26A C25A 117.8(2) . .
C21A C26A C25A 122.7(2) . .
C36A C31A C32A 118.4(2) . .
C36A C31A C4A 120.47(19) . .
C32A C31A C4A 121.2(2) . .
C31A C32A C33A 120.3(2) . .
C31A C32A H32A 119.8 . .
C33A C32A H32A 119.8 . .
C34A C33A C32A 120.4(2) . .
C34A C33A H33A 119.8 . .
C32A C33A H33A 119.8 . .
C33A C34A C35A 119.9(2) . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C34A C35A C36A 119.8(2) . .
C34A C35A H35A 120.1 . .
C36A C35A H35A 120.1 . .
C31A C36A C35A 121.2(2) . .
C31A C36A H36A 119.4 . .
C35A C36A H36A 119.4 . .
C2B S1B C5B 94.43(11) . .
C3B C2B C6B 131.6(2) . .
C3B C2B S1B 109.22(18) . .
C6B C2B S1B 119.14(18) . .
C2B C3B C4B 113.8(2) . .
C2B C3B C21B 126.9(2) . .
C4B C3B C21B 119.22(19) . .
C5B C4B C3B 113.0(2) . .
C5B C4B C31B 127.0(2) . .
C3B C4B C31B 120.0(2) . .
C4B C5B C10B 131.1(2) . .
C4B C5B S1B 109.49(18) . .
C10B C5B S1B 119.43(18) . .
C7B C6B C8B 109.5(5) . .
C7B C6B C9D 132.4(5) . .
C8B C6B C9D 63.7(6) . .
C7B C6B C7D 38.8(5) . .
C8B C6B C7D 134.9(6) . .
C9D C6B C7D 110.3(7) . .
C7B C6B C2B 111.1(4) . .
C8B C6B C2B 110.1(3) . .
C9D C6B C2B 115.3(4) . .
C7D C6B C2B 111.9(5) . .
C7B C6B C9B 108.7(5) . .
C8B C6B C9B 108.8(6) . .
C9D C6B C9B 46.1(5) . .
C7D C6B C9B 72.2(6) . .
C2B C6B C9B 108.6(3) . .
C7B C6B C8D 70.7(6) . .
C8B C6B C8D 43.6(5) . .
C9D C6B C8D 104.3(7) . .
C7D C6B C8D 107.1(7) . .
C2B C6B C8D 107.3(4) . .
C9B C6B C8D 141.2(5) . .
C6B C7B H721 109.5 . .
C6B C7B H722 109.5 . .
H721 C7B H722 109.5 . .
C6B C7B H723 109.5 . .
H721 C7B H723 109.5 . .
H722 C7B H723 109.5 . .
C6B C8B H821 109.5 . .
C6B C8B H822 109.5 . .
H821 C8B H822 109.5 . .
C6B C8B H823 109.5 . .
H821 C8B H823 109.5 . .
H822 C8B H823 109.5 . .
C6B C9B H921 109.5 . .
C6B C9B H922 109.5 . .
H921 C9B H922 109.5 . .
C6B C9B H923 109.5 . .
H921 C9B H923 109.5 . .
H922 C9B H923 109.5 . .
C6B C7D H731 109.5 . .
C6B C7D H732 109.5 . .
H731 C7D H732 109.5 . .
C6B C7D H733 109.5 . .
H731 C7D H733 109.5 . .
H732 C7D H733 109.5 . .
C6B C8D H831 109.5 . .
C6B C8D H832 109.5 . .
H831 C8D H832 109.5 . .
C6B C8D H833 109.5 . .
H831 C8D H833 109.5 . .
H832 C8D H833 109.5 . .
C6B C9D H931 109.5 . .
C6B C9D H932 109.5 . .
H931 C9D H932 109.5 . .
C6B C9D H933 109.5 . .
H931 C9D H933 109.5 . .
H932 C9D H933 109.5 . .
C13D C10B C12B 125.5(10) . .
C13D C10B C11D 117.0(10) . .
C12B C10B C11D 83.6(7) . .
C13D C10B C5B 109.3(10) . .
C12B C10B C5B 110.6(4) . .
C11D C10B C5B 107.8(6) . .
C13D C10B C13B 19.3(8) . .
C12B C10B C13B 109.6(5) . .
C11D C10B C13B 130.7(9) . .
C5B C10B C13B 110.6(4) . .
C13D C10B C11B 88.3(8) . .
C12B C10B C11B 109.2(5) . .
C11D C10B C11B 30.4(8) . .
C5B C10B C11B 111.6(3) . .
C13B C10B C11B 105.0(4) . .
C13D C10B C12D 109.4(9) . .
C12B C10B C12D 22.6(6) . .
C11D C10B C12D 105.6(8) . .
C5B C10B C12D 107.1(7) . .
C13B C10B C12D 91.2(7) . .
C11B C10B C12D 128.5(7) . .
C10B C11B H11G 109.5 . .
C10B C11B H11H 109.5 . .
H11G C11B H11H 109.5 . .
C10B C11B H11I 109.5 . .
H11G C11B H11I 109.5 . .
H11H C11B H11I 109.5 . .
C10B C12B H12G 109.5 . .
C10B C12B H12H 109.5 . .
H12G C12B H12H 109.5 . .
C10B C12B H12I 109.5 . .
H12G C12B H12I 109.5 . .
H12H C12B H12I 109.5 . .
C10B C13B H13G 109.5 . .
C10B C13B H13H 109.5 . .
H13G C13B H13H 109.5 . .
C10B C13B H13I 109.5 . .
H13G C13B H13I 109.5 . .
H13H C13B H13I 109.5 . .
C10B C11D H11J 109.5 . .
C10B C11D H11K 109.5 . .
H11J C11D H11K 109.5 . .
C10B C11D H11L 109.5 . .
H11J C11D H11L 109.5 . .
H11K C11D H11L 109.5 . .
C10B C12D H12J 109.5 . .
C10B C12D H12K 109.5 . .
H12J C12D H12K 109.5 . .
C10B C12D H12L 109.5 . .
H12J C12D H12L 109.5 . .
H12K C12D H12L 109.5 . .
C10B C13D H13J 109.5 . .
C10B C13D H13K 109.5 . .
H13J C13D H13K 109.5 . .
C10B C13D H13L 109.5 . .
H13J C13D H13L 109.5 . .
H13K C13D H13L 109.5 . .
C22B C21B C26B 115.9(2) . .
C22B C21B C3B 122.1(2) . .
C26B C21B C3B 121.9(2) . .
F22B C22B C23B 118.0(2) . .
F22B C22B C21B 119.5(2) . .
C23B C22B C21B 122.5(2) . .
F23B C23B C24B 120.5(2) . .
F23B C23B C22B 119.9(3) . .
C24B C23B C22B 119.6(3) . .
F24B C24B C25B 120.3(3) . .
F24B C24B C23B 120.2(3) . .
C25B C24B C23B 119.6(2) . .
F25B C25B C24B 119.8(3) . .
F25B C25B C26B 120.2(3) . .
C24B C25B C26B 120.0(2) . .
F26B C26B C25B 118.4(2) . .
F26B C26B C21B 119.1(2) . .
C25B C26B C21B 122.5(2) . .
C36B C31B C32B 118.1(2) . .
C36B C31B C4B 121.1(2) . .
C32B C31B C4B 120.7(2) . .
C31B C32B C33B 121.0(2) . .
C31B C32B H32B 119.5 . .
C33B C32B H32B 119.5 . .
C34B C33B C32B 120.1(2) . .
C34B C33B H33B 119.9 . .
C32B C33B H33B 119.9 . .
C33B C34B C35B 119.5(2) . .
C33B C34B H34B 120.2 . .
C35B C34B H34B 120.2 . .
C34B C35B C36B 120.6(3) . .
C34B C35B H35B 119.7 . .
C36B C35B H35B 119.7 . .
C31B C36B C35B 120.6(2) . .
C31B C36B H36B 119.7 . .
C35B C36B H36B 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C2A 1.722(2) .
S1A C5A 1.725(2) .
C2A C3A 1.369(3) .
C2A C6A 1.528(3) .
C3A C4A 1.440(3) .
C3A C21A 1.486(3) .
C4A C5A 1.371(3) .
C4A C31A 1.494(3) .
C5A C10A 1.524(3) .
C6A C7C 1.518(6) .
C6A C8A 1.522(12) .
C6A C9A 1.524(12) .
C6A C9C 1.527(5) .
C6A C8C 1.532(5) .
C6A C7A 1.550(12) .
C7A H701 0.9700 .
C7A H702 0.9700 .
C7A H703 0.9700 .
C8A H801 0.9700 .
C8A H802 0.9700 .
C8A H803 0.9700 .
C9A H901 0.9700 .
C9A H902 0.9700 .
C9A H903 0.9700 .
C7C H711 0.9700 .
C7C H712 0.9700 .
C7C H713 0.9700 .
C8C H811 0.9700 .
C8C H812 0.9700 .
C8C H813 0.9700 .
C9C H911 0.9700 .
C9C H912 0.9700 .
C9C H913 0.9700 .
C10A C12C 1.511(12) .
C10A C11A 1.519(8) .
C10A C13A 1.526(6) .
C10A C12A 1.540(6) .
C10A C11C 1.544(11) .
C10A C13C 1.553(13) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C11A H11C 0.9700 .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C12A H12C 0.9700 .
C13A H13A 0.9700 .
C13A H13B 0.9700 .
C13A H13C 0.9700 .
C11C H11D 0.9700 .
C11C H11E 0.9700 .
C11C H11F 0.9700 .
C12C H12D 0.9700 .
C12C H12E 0.9700 .
C12C H12F 0.9700 .
C13C H13D 0.9700 .
C13C H13E 0.9700 .
C13C H13F 0.9700 .
C21A C26A 1.377(3) .
C21A C22A 1.387(3) .
F22A C22A 1.337(3) .
C22A C23A 1.371(4) .
F23A C23A 1.336(3) .
C23A C24A 1.360(4) .
F24A C24A 1.336(3) .
C24A C25A 1.368(4) .
F25A C25A 1.340(3) .
C25A C26A 1.378(3) .
F26A C26A 1.345(3) .
C31A C36A 1.385(3) .
C31A C32A 1.385(3) .
C32A C33A 1.392(3) .
C32A H32A 0.9400 .
C33A C34A 1.369(4) .
C33A H33A 0.9400 .
C34A C35A 1.375(4) .
C34A H34A 0.9400 .
C35A C36A 1.386(3) .
C35A H35A 0.9400 .
C36A H36A 0.9400 .
S1B C2B 1.721(3) .
S1B C5B 1.725(2) .
C2B C3B 1.367(3) .
C2B C6B 1.520(3) .
C3B C4B 1.442(3) .
C3B C21B 1.488(3) .
C4B C5B 1.368(3) .
C4B C31B 1.494(3) .
C5B C10B 1.526(4) .
C6B C7B 1.494(7) .
C6B C8B 1.495(7) .
C6B C9D 1.496(8) .
C6B C7D 1.502(8) .
C6B C9B 1.532(7) .
C6B C8D 1.550(8) .
C7B H721 0.9700 .
C7B H722 0.9700 .
C7B H723 0.9700 .
C8B H821 0.9700 .
C8B H822 0.9700 .
C8B H823 0.9700 .
C9B H921 0.9700 .
C9B H922 0.9700 .
C9B H923 0.9700 .
C7D H731 0.9700 .
C7D H732 0.9700 .
C7D H733 0.9700 .
C8D H831 0.9700 .
C8D H832 0.9700 .
C8D H833 0.9700 .
C9D H931 0.9700 .
C9D H932 0.9700 .
C9D H933 0.9700 .
C10B C13D 1.505(12) .
C10B C12B 1.513(7) .
C10B C11D 1.526(10) .
C10B C13B 1.546(7) .
C10B C11B 1.559(6) .
C10B C12D 1.566(11) .
C11B H11G 0.9700 .
C11B H11H 0.9700 .
C11B H11I 0.9700 .
C12B H12G 0.9700 .
C12B H12H 0.9700 .
C12B H12I 0.9700 .
C13B H13G 0.9700 .
C13B H13H 0.9700 .
C13B H13I 0.9700 .
C11D H11J 0.9700 .
C11D H11K 0.9700 .
C11D H11L 0.9700 .
C12D H12J 0.9700 .
C12D H12K 0.9700 .
C12D H12L 0.9700 .
C13D H13J 0.9700 .
C13D H13K 0.9700 .
C13D H13L 0.9700 .
C21B C22B 1.385(3) .
C21B C26B 1.385(3) .
F22B C22B 1.338(3) .
C22B C23B 1.377(4) .
F23B C23B 1.342(3) .
C23B C24B 1.370(4) .
F24B C24B 1.337(3) .
C24B C25B 1.369(4) .
F25B C25B 1.348(3) .
C25B C26B 1.371(4) .
F26B C26B 1.340(3) .
C31B C36B 1.381(3) .
C31B C32B 1.383(3) .
C32B C33B 1.389(4) .
C32B H32B 0.9400 .
C33B C34B 1.361(4) .
C33B H33B 0.9400 .
C34B C35B 1.372(4) .
C34B H34B 0.9400 .
C35B C36B 1.383(4) .
C35B H35B 0.9400 .
C36B H36B 0.9400 .
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
C5A S1A C2A C3A -0.22(17) . . . .
C5A S1A C2A C6A 176.89(17) . . . .
C6A C2A C3A C4A -176.5(2) . . . .
S1A C2A C3A C4A 0.2(2) . . . .
C6A C2A C3A C21A 4.7(4) . . . .
S1A C2A C3A C21A -178.69(17) . . . .
C2A C3A C4A C5A 0.0(3) . . . .
C21A C3A C4A C5A 178.94(18) . . . .
C2A C3A C4A C31A 178.63(19) . . . .
C21A C3A C4A C31A -2.4(3) . . . .
C3A C4A C5A C10A -179.9(2) . . . .
C31A C4A C5A C10A 1.5(4) . . . .
C3A C4A C5A S1A -0.1(2) . . . .
C31A C4A C5A S1A -178.71(17) . . . .
C2A S1A C5A C4A 0.21(17) . . . .
C2A S1A C5A C10A 179.99(18) . . . .
C3A C2A C6A C7C -169.6(6) . . . .
S1A C2A C6A C7C 14.0(6) . . . .
C3A C2A C6A C8A -23.7(14) . . . .
S1A C2A C6A C8A 159.9(14) . . . .
C3A C2A C6A C9A 98.1(13) . . . .
S1A C2A C6A C9A -78.2(13) . . . .
C3A C2A C6A C9C 70.7(6) . . . .
S1A C2A C6A C9C -105.7(5) . . . .
C3A C2A C6A C8C -48.3(5) . . . .
S1A C2A C6A C8C 135.4(4) . . . .
C3A C2A C6A C7A -145.5(11) . . . .
S1A C2A C6A C7A 38.2(11) . . . .
C4A C5A C10A C12C 52.9(14) . . . .
S1A C5A C10A C12C -126.9(14) . . . .
C4A C5A C10A C11A -175.8(5) . . . .
S1A C5A C10A C11A 4.5(5) . . . .
C4A C5A C10A C13A -53.0(6) . . . .
S1A C5A C10A C13A 127.2(5) . . . .
C4A C5A C10A C12A 68.8(6) . . . .
S1A C5A C10A C12A -110.9(6) . . . .
C4A C5A C10A C11C -175.1(7) . . . .
S1A C5A C10A C11C 5.1(8) . . . .
C4A C5A C10A C13C -67.1(13) . . . .
S1A C5A C10A C13C 113.2(13) . . . .
C2A C3A C21A C26A -92.4(3) . . . .
C4A C3A C21A C26A 88.8(3) . . . .
C2A C3A C21A C22A 93.8(3) . . . .
C4A C3A C21A C22A -85.0(3) . . . .
C26A C21A C22A F22A -179.2(2) . . . .
C3A C21A C22A F22A -4.9(3) . . . .
C26A C21A C22A C23A 0.6(4) . . . .
C3A C21A C22A C23A 174.8(2) . . . .
F22A C22A C23A F23A -0.4(4) . . . .
C21A C22A C23A F23A 179.9(2) . . . .
F22A C22A C23A C24A 179.3(3) . . . .
C21A C22A C23A C24A -0.5(4) . . . .
F23A C23A C24A F24A -0.3(4) . . . .
C22A C23A C24A F24A -179.9(2) . . . .
F23A C23A C24A C25A -179.6(3) . . . .
C22A C23A C24A C25A 0.7(4) . . . .
F24A C24A C25A F25A -1.0(4) . . . .
C23A C24A C25A F25A 178.3(3) . . . .
F24A C24A C25A C26A 179.5(2) . . . .
C23A C24A C25A C26A -1.1(4) . . . .
C22A C21A C26A F26A 178.8(2) . . . .
C3A C21A C26A F26A 4.7(3) . . . .
C22A C21A C26A C25A -1.0(3) . . . .
C3A C21A C26A C25A -175.1(2) . . . .
F25A C25A C26A F26A 2.0(4) . . . .
C24A C25A C26A F26A -178.5(2) . . . .
F25A C25A C26A C21A -178.1(2) . . . .
C24A C25A C26A C21A 1.3(4) . . . .
C5A C4A C31A C36A 92.7(3) . . . .
C3A C4A C31A C36A -85.8(3) . . . .
C5A C4A C31A C32A -88.7(3) . . . .
C3A C4A C31A C32A 92.9(3) . . . .
C36A C31A C32A C33A -1.5(4) . . . .
C4A C31A C32A C33A 179.9(2) . . . .
C31A C32A C33A C34A 0.3(4) . . . .
C32A C33A C34A C35A 1.0(4) . . . .
C33A C34A C35A C36A -1.1(4) . . . .
C32A C31A C36A C35A 1.4(3) . . . .
C4A C31A C36A C35A -179.9(2) . . . .
C34A C35A C36A C31A -0.1(4) . . . .
C5B S1B C2B C3B 0.01(19) . . . .
C5B S1B C2B C6B 178.6(2) . . . .
C6B C2B C3B C4B -178.6(2) . . . .
S1B C2B C3B C4B -0.2(3) . . . .
C6B C2B C3B C21B 1.7(4) . . . .
S1B C2B C3B C21B -179.97(18) . . . .
C2B C3B C4B C5B 0.3(3) . . . .
C21B C3B C4B C5B -179.9(2) . . . .
C2B C3B C4B C31B -179.8(2) . . . .
C21B C3B C4B C31B 0.0(3) . . . .
C3B C4B C5B C10B -179.8(2) . . . .
C31B C4B C5B C10B 0.4(4) . . . .
C3B C4B C5B S1B -0.3(3) . . . .
C31B C4B C5B S1B 179.81(19) . . . .
C2B S1B C5B C4B 0.2(2) . . . .
C2B S1B C5B C10B 179.7(2) . . . .
C3B C2B C6B C7B -176.1(7) . . . .
S1B C2B C6B C7B 5.7(7) . . . .
C3B C2B C6B C8B 62.4(7) . . . .
S1B C2B C6B C8B -115.8(6) . . . .
C3B C2B C6B C9D -7.1(9) . . . .
S1B C2B C6B C9D 174.6(8) . . . .
C3B C2B C6B C7D -134.3(8) . . . .
S1B C2B C6B C7D 47.5(8) . . . .
C3B C2B C6B C9B -56.5(7) . . . .
S1B C2B C6B C9B 125.2(6) . . . .
C3B C2B C6B C8D 108.5(8) . . . .
S1B C2B C6B C8D -69.7(8) . . . .
C4B C5B C10B C13D -68.0(10) . . . .
S1B C5B C10B C13D 112.6(9) . . . .
C4B C5B C10B C12B 74.1(7) . . . .
S1B C5B C10B C12B -105.3(6) . . . .
C4B C5B C10B C11D 163.8(12) . . . .
S1B C5B C10B C11D -15.6(12) . . . .
C4B C5B C10B C13B -47.5(6) . . . .
S1B C5B C10B C13B 133.1(5) . . . .
C4B C5B C10B C11B -164.1(5) . . . .
S1B C5B C10B C11B 16.5(6) . . . .
C4B C5B C10B C12D 50.5(8) . . . .
S1B C5B C10B C12D -128.9(8) . . . .
C2B C3B C21B C22B -91.2(3) . . . .
C4B C3B C21B C22B 89.0(3) . . . .
C2B C3B C21B C26B 94.1(3) . . . .
C4B C3B C21B C26B -85.7(3) . . . .
C26B C21B C22B F22B 180.0(2) . . . .
C3B C21B C22B F22B 4.9(3) . . . .
C26B C21B C22B C23B -0.2(3) . . . .
C3B C21B C22B C23B -175.2(2) . . . .
F22B C22B C23B F23B 1.5(4) . . . .
C21B C22B C23B F23B -178.3(2) . . . .
F22B C22B C23B C24B -178.8(2) . . . .
C21B C22B C23B C24B 1.3(4) . . . .
F23B C23B C24B F24B -1.6(4) . . . .
C22B C23B C24B F24B 178.7(2) . . . .
F23B C23B C24B C25B 177.7(2) . . . .
C22B C23B C24B C25B -2.0(4) . . . .
F24B C24B C25B F25B 1.1(4) . . . .
C23B C24B C25B F25B -178.2(2) . . . .
F24B C24B C25B C26B -179.2(2) . . . .
C23B C24B C25B C26B 1.5(4) . . . .
F25B C25B C26B F26B -0.4(4) . . . .
C24B C25B C26B F26B 179.9(2) . . . .
F25B C25B C26B C21B 179.3(2) . . . .
C24B C25B C26B C21B -0.4(4) . . . .
C22B C21B C26B F26B 179.5(2) . . . .
C3B C21B C26B F26B -5.5(3) . . . .
C22B C21B C26B C25B -0.3(4) . . . .
C3B C21B C26B C25B 174.8(2) . . . .
C5B C4B C31B C36B -91.1(3) . . . .
C3B C4B C31B C36B 89.0(3) . . . .
C5B C4B C31B C32B 92.7(3) . . . .
C3B C4B C31B C32B -87.2(3) . . . .
C36B C31B C32B C33B 1.4(4) . . . .
C4B C31B C32B C33B 177.7(2) . . . .
C31B C32B C33B C34B -1.0(5) . . . .
C32B C33B C34B C35B 0.3(5) . . . .
C33B C34B C35B C36B 0.0(5) . . . .
C32B C31B C36B C35B -1.2(4) . . . .
C4B C31B C36B C35B -177.4(3) . . . .
C34B C35B C36B C31B 0.5(5) . . . .
