#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:17:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178807 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106128.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_4106128
loop_
_publ_author_name
'Azusa Iida'
'Shigehiro Yamaguchi'
_publ_contact_author_address
;Department of chemistry, Graduate school of science, Nagoya university
Furo, Chikusa, Nagoya, 464-8602, Japan
;
_publ_contact_author_email       yamaguchi.shigehiro@b.mbox.nagoya-u.ac.jp
_publ_contact_author_fax         +81527895947
_publ_contact_author_name        'Yamaguchi Shigehiro'
_publ_contact_author_phone       +81527892291
_publ_section_title
;
 Thiophene-Fused Ladder Boroles with High Antiaromaticity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6952
_journal_page_last               6955
_journal_paper_doi               10.1021/ja2019977
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C30.25 H31 B S'
_chemical_formula_weight         437.42
_chemical_melting_point          384.9
_chemical_name_common            cmpd3
_chemical_name_systematic
; 
 (benzothieno)(benzo)borole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.525(13)
_cell_angle_beta                 77.197(15)
_cell_angle_gamma                76.333(12)
_cell_formula_units_Z            4
_cell_length_a                   12.580(3)
_cell_length_b                   14.116(4)
_cell_length_c                   16.020(4)
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.9098
_cell_volume                     2588.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         8857
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0769
_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)+(0.1184P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                5239
_reflns_number_total             8857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2019977_si_004.cif
_cod_data_source_block           ai-bs
_cod_original_cell_volume        2588.4(11)
_cod_database_code               4106128
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.83427(9) 0.23050(8) 0.39287(7) 0.0328(3) Uani 1 1 d .
S2 S 0.04221(9) 0.13634(9) 0.53316(7) 0.0391(3) Uani 1 1 d .
C3 C 0.7516(3) 0.3103(3) 0.7540(2) 0.0244(8) Uani 1 1 d .
C4 C 0.3371(3) -0.1530(3) 0.8174(2) 0.0248(8) Uani 1 1 d .
C5 C 0.8480(3) 0.2226(3) 0.7521(3) 0.0285(9) Uani 1 1 d .
H21 H 0.8411 0.1921 0.7054 0.034 Uiso 1 1 calc R
C6 C 0.0701(3) 0.0470(3) 0.6304(3) 0.0297(9) Uani 1 1 d .
C7 C 0.7579(3) 0.2179(3) 0.4973(2) 0.0259(8) Uani 1 1 d .
C8 C 0.6695(3) 0.3290(3) 0.6995(2) 0.0235(8) Uani 1 1 d .
C9 C 0.7558(3) 0.2937(3) 0.5346(2) 0.0260(8) Uani 1 1 d .
C10 C 0.6503(3) 0.1636(3) 0.6373(2) 0.0282(9) Uani 1 1 d .
C11 C 0.7432(3) 0.3740(3) 0.8066(2) 0.0285(9) Uani 1 1 d .
H1 H 0.7988 0.3618 0.8423 0.034 Uiso 1 1 calc R
C12 C 0.2599(3) -0.0628(3) 0.8140(2) 0.0252(8) Uani 1 1 d .
C13 C 0.8217(3) 0.3662(3) 0.4766(2) 0.0270(8) Uani 1 1 d .
C14 C 0.4891(3) 0.4267(3) 0.6478(2) 0.0289(9) Uani 1 1 d .
H22 H 0.5183 0.3867 0.6033 0.035 Uiso 1 1 calc R
C15 C 0.5743(3) 0.4711(3) 0.7567(2) 0.0292(9) Uani 1 1 d .
H2 H 0.5136 0.5257 0.7579 0.035 Uiso 1 1 calc R
C16 C 0.5796(3) 0.4089(3) 0.7028(2) 0.0261(8) Uani 1 1 d .
C17 C 0.8703(3) 0.3425(3) 0.3958(3) 0.0304(9) Uani 1 1 d .
C18 C 0.1644(3) 0.1819(3) 0.5230(3) 0.0324(9) Uani 1 1 d .
C19 C 0.4203(3) -0.1228(3) 0.9285(2) 0.0284(9) Uani 1 1 d .
C20 C 0.0199(3) -0.1567(3) 0.8325(3) 0.0312(9) Uani 1 1 d .
H3 H 0.0570 -0.1914 0.8822 0.037 Uiso 1 1 calc R
C21 C 0.6500(3) 0.5270(3) 0.8647(3) 0.0354(10) Uani 1 1 d .
H23 H 0.5747 0.5707 0.8651 0.042 Uiso 1 1 calc R
C22 C 0.4158(3) -0.1830(3) 0.8742(2) 0.0284(9) Uani 1 1 d .
H4 H 0.4670 -0.2448 0.8764 0.034 Uiso 1 1 calc R
B1 B 0.6883(3) 0.2667(3) 0.6305(3) 0.0256(9) Uani 1 1 d .
C24 C 0.3000(4) 0.2866(3) 0.4571(3) 0.0427(11) Uani 1 1 d .
H5 H 0.3268 0.3415 0.4115 0.051 Uiso 1 1 calc R
C25 C 0.0056(3) -0.0294(3) 0.6931(3) 0.0303(9) Uani 1 1 d .
C26 C 0.2630(3) -0.0026(3) 0.8688(2) 0.0261(8) Uani 1 1 d .
C27 C 0.3250(3) 0.1526(3) 0.5934(3) 0.0327(9) Uani 1 1 d .
H6 H 0.3682 0.1163 0.6392 0.039 Uiso 1 1 calc R
C28 C 0.1661(3) 0.0488(3) 0.6575(3) 0.0284(9) Uani 1 1 d .
C29 C 0.2014(4) 0.2622(3) 0.4554(3) 0.0404(11) Uani 1 1 d .
H7 H 0.1595 0.2995 0.4090 0.049 Uiso 1 1 calc R
C30 C 0.6557(3) 0.4553(3) 0.8087(2) 0.0293(9) Uani 1 1 d .
C31 C 0.1793(4) 0.0939(3) 0.8675(3) 0.0353(10) Uani 1 1 d .
H24 H 0.1249 0.0969 0.8293 0.042 Uiso 1 1 calc R
C32 C 0.3351(3) -0.2171(3) 0.7568(3) 0.0282(9) Uani 1 1 d .
H25 H 0.2718 -0.1824 0.7233 0.034 Uiso 1 1 calc R
C33 C 0.6805(3) 0.0517(3) 0.5415(3) 0.0348(10) Uani 1 1 d .
H8 H 0.7106 0.0366 0.4863 0.042 Uiso 1 1 calc R
C34 C 0.4398(3) -0.2205(3) 0.6875(3) 0.0383(10) Uani 1 1 d .
H26 H 0.4493 -0.1511 0.6531 0.057 Uiso 1 1 calc R
H27 H 0.4335 -0.2580 0.6473 0.057 Uiso 1 1 calc R
H28 H 0.5041 -0.2546 0.7177 0.057 Uiso 1 1 calc R
C35 C 0.6940(3) 0.1390(3) 0.5563(3) 0.0284(9) Uani 1 1 d .
C36 C -0.1319(4) -0.1338(4) 0.7555(3) 0.0444(11) Uani 1 1 d .
H9 H -0.1984 -0.1526 0.7525 0.053 Uiso 1 1 calc R
B2 B 0.1716(4) -0.0325(3) 0.7502(3) 0.0264(10) Uani 1 1 d .
C38 C 0.5913(3) 0.0982(3) 0.7048(3) 0.0350(10) Uani 1 1 d .
H10 H 0.5613 0.1131 0.7600 0.042 Uiso 1 1 calc R
C39 C 0.2228(3) 0.1257(3) 0.5953(3) 0.0310(9) Uani 1 1 d .
C40 C 0.0630(3) -0.0797(3) 0.7660(3) 0.0284(9) Uani 1 1 d .
C41 C -0.0906(3) -0.0550(3) 0.6863(3) 0.0361(10) Uani 1 1 d .
H11 H -0.1278 -0.0205 0.6365 0.043 Uiso 1 1 calc R
C42 C 0.8420(3) 0.4554(3) 0.4882(3) 0.0342(10) Uani 1 1 d .
H12 H 0.8104 0.4743 0.5415 0.041 Uiso 1 1 calc R
C43 C 0.3433(3) -0.0348(3) 0.9248(2) 0.0282(9) Uani 1 1 d .
H13 H 0.3448 0.0058 0.9617 0.034 Uiso 1 1 calc R
C44 C 0.6205(4) -0.0140(3) 0.6110(3) 0.0398(11) Uani 1 1 d .
H14 H 0.6105 -0.0750 0.6029 0.048 Uiso 1 1 calc R
C45 C 0.6231(3) -0.1439(3) 0.9321(3) 0.0412(11) Uani 1 1 d .
H29 H 0.6782 -0.1611 0.9717 0.062 Uiso 1 1 calc R
H30 H 0.6223 -0.0741 0.8941 0.062 Uiso 1 1 calc R
H31 H 0.6423 -0.1905 0.8947 0.062 Uiso 1 1 calc R
C46 C 0.1137(4) 0.0959(3) 0.9598(3) 0.0389(10) Uani 1 1 d .
H32 H 0.0785 0.0358 0.9855 0.058 Uiso 1 1 calc R
H33 H 0.0566 0.1573 0.9543 0.058 Uiso 1 1 calc R
H34 H 0.1639 0.0958 0.9986 0.058 Uiso 1 1 calc R
C47 C 0.3120(3) -0.3225(3) 0.8101(3) 0.0351(10) Uani 1 1 d .
H35 H 0.3721 -0.3592 0.8444 0.053 Uiso 1 1 calc R
H36 H 0.3072 -0.3599 0.7693 0.053 Uiso 1 1 calc R
H37 H 0.2417 -0.3164 0.8510 0.053 Uiso 1 1 calc R
C48 C -0.0780(3) -0.1846(3) 0.8278(3) 0.0414(11) Uani 1 1 d .
H15 H -0.1069 -0.2379 0.8739 0.050 Uiso 1 1 calc R
C49 C 0.9376(4) 0.4014(3) 0.3291(3) 0.0410(11) Uani 1 1 d .
H16 H 0.9699 0.3832 0.2756 0.049 Uiso 1 1 calc R
C50 C 0.5087(3) -0.1535(3) 0.9878(3) 0.0326(9) Uani 1 1 d .
H38 H 0.4918 -0.1034 1.0233 0.039 Uiso 1 1 calc R
C51 C 0.4579(4) 0.5371(3) 0.5958(3) 0.0437(11) Uani 1 1 d .
H39 H 0.4218 0.5775 0.6375 0.065 Uiso 1 1 calc R
H40 H 0.4070 0.5424 0.5556 0.065 Uiso 1 1 calc R
H41 H 0.5249 0.5627 0.5609 0.065 Uiso 1 1 calc R
C52 C 0.5761(4) 0.0085(3) 0.6906(3) 0.0410(11) Uani 1 1 d .
H17 H 0.5349 -0.0366 0.7364 0.049 Uiso 1 1 calc R
C53 C 0.9583(3) 0.2587(3) 0.7250(3) 0.0385(10) Uani 1 1 d .
H42 H 0.9592 0.3105 0.6673 0.058 Uiso 1 1 calc R
H43 H 1.0184 0.2011 0.7200 0.058 Uiso 1 1 calc R
H44 H 0.9687 0.2876 0.7700 0.058 Uiso 1 1 calc R
C54 C 0.6618(4) 0.4703(4) 0.9606(3) 0.0490(12) Uani 1 1 d .
H45 H 0.7363 0.4293 0.9631 0.073 Uiso 1 1 calc R
H46 H 0.6065 0.4259 0.9857 0.073 Uiso 1 1 calc R
H47 H 0.6502 0.5190 0.9952 0.073 Uiso 1 1 calc R
C55 C 0.5069(4) -0.2556(4) 1.0532(3) 0.0480(12) Uani 1 1 d .
H48 H 0.4327 -0.2577 1.0885 0.072 Uiso 1 1 calc R
H49 H 0.5610 -0.2686 1.0929 0.072 Uiso 1 1 calc R
H50 H 0.5258 -0.3076 1.0213 0.072 Uiso 1 1 calc R
C56 C 0.2330(4) 0.1876(3) 0.8245(3) 0.0472(12) Uani 1 1 d .
H51 H 0.2846 0.1890 0.8616 0.071 Uiso 1 1 calc R
H52 H 0.1755 0.2487 0.8191 0.071 Uiso 1 1 calc R
H53 H 0.2734 0.1853 0.7652 0.071 Uiso 1 1 calc R
C57 C 0.9082(4) 0.5144(3) 0.4212(3) 0.0476(12) Uani 1 1 d .
H18 H 0.9214 0.5746 0.4286 0.057 Uiso 1 1 calc R
C58 C 0.7345(4) 0.5977(4) 0.8206(3) 0.0544(13) Uani 1 1 d .
H54 H 0.8093 0.5571 0.8155 0.082 Uiso 1 1 calc R
H55 H 0.7299 0.6431 0.8571 0.082 Uiso 1 1 calc R
H56 H 0.7185 0.6380 0.7611 0.082 Uiso 1 1 calc R
C59 C 0.3613(4) 0.2313(3) 0.5253(3) 0.0402(10) Uani 1 1 d .
H19 H 0.4301 0.2487 0.5246 0.048 Uiso 1 1 calc R
C60 C 0.9562(4) 0.4873(4) 0.3428(3) 0.0511(13) Uani 1 1 d .
H20 H 1.0024 0.5288 0.2982 0.061 Uiso 1 1 calc R
C61 C 0.8417(4) 0.1399(3) 0.8408(3) 0.0445(11) Uani 1 1 d .
H57 H 0.9034 0.0833 0.8374 0.067 Uiso 1 1 calc R
H58 H 0.7714 0.1156 0.8535 0.067 Uiso 1 1 calc R
H59 H 0.8461 0.1677 0.8885 0.067 Uiso 1 1 calc R
C62 C 0.3867(4) 0.3863(5) 0.7060(3) 0.0658(16) Uani 1 1 d .
H60 H 0.4071 0.3137 0.7353 0.099 Uiso 1 1 calc R
H61 H 0.3305 0.3964 0.6688 0.099 Uiso 1 1 calc R
H62 H 0.3567 0.4230 0.7513 0.099 Uiso 1 1 calc R
C65 C 0.8242(11) 0.5835(12) 0.0724(12) 0.089(5) Uani 0.50 1 d PD
C64 C 0.9257(15) 0.5856(9) 0.0744(9) 0.210(8) Uani 1 1 d D
C66 C 0.9804(16) 0.4843(12) 0.0438(8) 0.277(10) Uani 1 1 d 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'
B B 0.0013 0.0007 '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
C7 S1 C17 90.42(18) .
C6 S2 C18 90.55(19) .
C11 C3 C8 119.4(3) .
C11 C3 C5 121.2(3) .
C8 C3 C5 119.5(3) .
C22 C4 C12 120.4(3) .
C22 C4 C32 120.5(3) .
C12 C4 C32 119.1(3) .
C53 C5 C3 111.6(3) .
C53 C5 C61 112.3(3) .
C3 C5 C61 111.0(3) .
C28 C6 C25 114.0(3) .
C28 C6 S2 115.1(3) .
C25 C6 S2 130.8(3) .
C9 C7 C35 113.2(3) .
C9 C7 S1 114.9(3) .
C35 C7 S1 131.9(3) .
C16 C8 C3 119.2(3) .
C16 C8 B1 121.6(3) .
C3 C8 B1 118.9(3) .
C7 C9 C13 111.3(3) .
C7 C9 B1 107.6(3) .
C13 C9 B1 140.9(3) .
C38 C10 C35 119.0(4) .
C38 C10 B1 133.2(4) .
C35 C10 B1 107.7(3) .
C3 C11 C30 122.0(3) .
C4 C12 C26 119.1(3) .
C4 C12 B2 118.8(3) .
C26 C12 B2 122.1(3) .
C17 C13 C42 117.7(3) .
C17 C13 C9 112.3(3) .
C42 C13 C9 130.0(4) .
C16 C14 C51 113.3(3) .
C16 C14 C62 110.9(3) .
C51 C14 C62 110.5(4) .
C16 C15 C30 121.8(3) .
C15 C16 C8 119.6(3) .
C15 C16 C14 120.8(3) .
C8 C16 C14 119.5(3) .
C49 C17 C13 122.9(4) .
C49 C17 S1 125.9(3) .
C13 C17 S1 111.2(3) .
C29 C18 C39 122.8(4) .
C29 C18 S2 126.1(3) .
C39 C18 S2 111.0(3) .
C43 C19 C22 117.9(3) .
C43 C19 C50 121.2(3) .
C22 C19 C50 120.9(3) .
C40 C20 C48 120.9(4) .
C54 C21 C30 112.2(3) .
C54 C21 C58 112.5(4) .
C30 C21 C58 110.4(3) .
C4 C22 C19 120.9(3) .
C9 B1 C8 125.5(3) .
C9 B1 C10 102.9(3) .
C8 B1 C10 131.6(4) .
C29 C24 C59 120.5(4) .
C41 C25 C40 122.4(4) .
C41 C25 C6 130.0(4) .
C40 C25 C6 107.6(3) .
C43 C26 C12 119.0(3) .
C43 C26 C31 121.0(3) .
C12 C26 C31 120.1(3) .
C59 C27 C39 119.8(4) .
C6 C28 C39 111.1(3) .
C6 C28 B2 107.0(3) .
C39 C28 B2 141.8(3) .
C24 C29 C18 118.4(4) .
C11 C30 C15 118.0(3) .
C11 C30 C21 121.3(3) .
C15 C30 C21 120.7(3) .
C26 C31 C56 111.6(4) .
C26 C31 C46 112.9(3) .
C56 C31 C46 110.9(3) .
C47 C32 C34 112.5(3) .
C47 C32 C4 111.8(3) .
C34 C32 C4 111.7(3) .
C35 C33 C44 117.6(4) .
C33 C35 C10 122.6(4) .
C33 C35 C7 128.9(4) .
C10 C35 C7 108.4(3) .
C48 C36 C41 121.4(4) .
C28 B2 C12 130.1(3) .
C28 B2 C40 102.8(3) .
C12 B2 C40 127.1(3) .
C10 C38 C52 119.2(4) .
C27 C39 C18 116.7(4) .
C27 C39 C28 131.2(4) .
C18 C39 C28 112.2(4) .
C20 C40 C25 118.1(4) .
C20 C40 B2 133.2(3) .
C25 C40 B2 108.6(3) .
C25 C41 C36 117.7(4) .
C57 C42 C13 119.2(4) .
C19 C43 C26 122.7(3) .
C52 C44 C33 121.1(4) .
C36 C48 C20 119.4(4) .
C60 C49 C17 117.9(4) .
C55 C50 C19 113.2(3) .
C55 C50 C45 112.3(4) .
C19 C50 C45 110.9(3) .
C44 C52 C38 120.6(4) .
C42 C57 C60 121.2(4) .
C27 C59 C24 121.8(4) .
C49 C60 C57 121.0(4) .
C65 C64 C66 96.7(12) .
C66 C66 C64 106.1(16) 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.713(4) .
S1 C17 1.762(4) .
S2 C6 1.711(4) .
S2 C18 1.758(4) .
C3 C11 1.388(5) .
C3 C8 1.422(5) .
C3 C5 1.518(5) .
C4 C22 1.394(5) .
C4 C12 1.401(5) .
C4 C32 1.530(5) .
C5 C53 1.516(6) .
C5 C61 1.527(5) .
C6 C28 1.380(5) .
C6 C25 1.482(6) .
C7 C9 1.374(5) .
C7 C35 1.482(5) .
C8 C16 1.401(5) .
C8 B1 1.566(5) .
C9 C13 1.433(5) .
C9 B1 1.558(6) .
C10 C38 1.381(5) .
C10 C35 1.410(5) .
C10 B1 1.601(6) .
C11 C30 1.393(5) .
C12 C26 1.413(5) .
C12 B2 1.569(5) .
C13 C17 1.409(5) .
C13 C42 1.417(5) .
C14 C16 1.520(5) .
C14 C51 1.520(5) .
C14 C62 1.527(6) .
C15 C16 1.395(5) .
C15 C30 1.395(5) .
C17 C49 1.385(6) .
C18 C29 1.388(6) .
C18 C39 1.424(6) .
C19 C43 1.377(5) .
C19 C22 1.412(5) .
C19 C50 1.520(5) .
C20 C40 1.377(5) .
C20 C48 1.402(6) .
C21 C54 1.514(6) .
C21 C30 1.531(5) .
C21 C58 1.532(6) .
C24 C29 1.372(6) .
C24 C59 1.395(6) .
C25 C41 1.378(6) .
C25 C40 1.412(5) .
C26 C43 1.399(5) .
C26 C31 1.509(5) .
C27 C59 1.374(5) .
C27 C39 1.416(6) .
C28 C39 1.430(5) .
C28 B2 1.567(6) .
C31 C56 1.522(6) .
C31 C46 1.531(6) .
C32 C47 1.523(5) .
C32 C34 1.525(5) .
C33 C35 1.381(5) .
C33 C44 1.405(6) .
C36 C48 1.382(6) .
C36 C41 1.404(6) .
B2 C40 1.596(6) .
C38 C52 1.418(6) .
C42 C57 1.380(6) .
C44 C52 1.377(6) .
C45 C50 1.527(5) .
C49 C60 1.378(6) .
C50 C55 1.491(6) .
C57 C60 1.395(6) .
C65 C64 1.292(14) .
C64 C66 1.608(16) .
C66 C66 1.35(3) 2_765
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_4
C11 C3 C5 C53 -57.1(5) .
C8 C3 C5 C53 121.6(4) .
C11 C3 C5 C61 69.0(5) .
C8 C3 C5 C61 -112.4(4) .
C18 S2 C6 C28 0.6(3) .
C18 S2 C6 C25 177.3(4) .
C17 S1 C7 C9 0.9(3) .
C17 S1 C7 C35 -178.1(4) .
C11 C3 C8 C16 -2.5(5) .
C5 C3 C8 C16 178.9(3) .
C11 C3 C8 B1 171.4(3) .
C5 C3 C8 B1 -7.3(5) .
C35 C7 C9 C13 178.0(3) .
S1 C7 C9 C13 -1.2(4) .
C35 C7 C9 B1 2.1(4) .
S1 C7 C9 B1 -177.1(2) .
C8 C3 C11 C30 0.9(6) .
C5 C3 C11 C30 179.5(3) .
C22 C4 C12 C26 0.1(5) .
C32 C4 C12 C26 -178.9(3) .
C22 C4 C12 B2 -179.1(3) .
C32 C4 C12 B2 1.9(5) .
C7 C9 C13 C17 0.9(5) .
B1 C9 C13 C17 174.7(4) .
C7 C9 C13 C42 179.7(4) .
B1 C9 C13 C42 -6.5(8) .
C30 C15 C16 C8 -0.8(6) .
C30 C15 C16 C14 179.1(3) .
C3 C8 C16 C15 2.4(5) .
B1 C8 C16 C15 -171.2(3) .
C3 C8 C16 C14 -177.5(3) .
B1 C8 C16 C14 8.9(5) .
C51 C14 C16 C15 47.4(5) .
C62 C14 C16 C15 -77.6(5) .
C51 C14 C16 C8 -132.7(4) .
C62 C14 C16 C8 102.3(5) .
C42 C13 C17 C49 1.1(6) .
C9 C13 C17 C49 -180.0(4) .
C42 C13 C17 S1 -179.1(3) .
C9 C13 C17 S1 -0.2(4) .
C7 S1 C17 C49 179.4(4) .
C7 S1 C17 C13 -0.4(3) .
C6 S2 C18 C29 -179.0(4) .
C6 S2 C18 C39 0.3(3) .
C12 C4 C22 C19 -0.8(6) .
C32 C4 C22 C19 178.1(3) .
C43 C19 C22 C4 1.3(6) .
C50 C19 C22 C4 -177.7(3) .
C7 C9 B1 C8 176.7(3) .
C13 C9 B1 C8 2.8(7) .
C7 C9 B1 C10 -1.8(4) .
C13 C9 B1 C10 -175.7(4) .
C16 C8 B1 C9 89.0(5) .
C3 C8 B1 C9 -84.7(4) .
C16 C8 B1 C10 -93.0(5) .
C3 C8 B1 C10 93.3(5) .
C38 C10 B1 C9 177.8(4) .
C35 C10 B1 C9 0.9(4) .
C38 C10 B1 C8 -0.6(7) .
C35 C10 B1 C8 -177.5(4) .
C28 C6 C25 C41 -177.2(4) .
S2 C6 C25 C41 6.0(7) .
C28 C6 C25 C40 0.6(5) .
S2 C6 C25 C40 -176.2(3) .
C4 C12 C26 C43 0.2(5) .
B2 C12 C26 C43 179.3(3) .
C4 C12 C26 C31 -178.9(3) .
B2 C12 C26 C31 0.3(6) .
C25 C6 C28 C39 -178.6(3) .
S2 C6 C28 C39 -1.3(4) .
C25 C6 C28 B2 -1.4(4) .
S2 C6 C28 B2 175.9(3) .
C59 C24 C29 C18 0.2(6) .
C39 C18 C29 C24 1.8(6) .
S2 C18 C29 C24 -178.9(3) .
C3 C11 C30 C15 0.8(6) .
C3 C11 C30 C21 -177.8(4) .
C16 C15 C30 C11 -0.8(6) .
C16 C15 C30 C21 177.8(4) .
C54 C21 C30 C11 -52.4(5) .
C58 C21 C30 C11 74.0(5) .
C54 C21 C30 C15 129.1(4) .
C58 C21 C30 C15 -104.6(4) .
C43 C26 C31 C56 70.5(5) .
C12 C26 C31 C56 -110.4(4) .
C43 C26 C31 C46 -55.2(5) .
C12 C26 C31 C46 123.8(4) .
C22 C4 C32 C47 62.3(5) .
C12 C4 C32 C47 -118.6(4) .
C22 C4 C32 C34 -64.7(5) .
C12 C4 C32 C34 114.3(4) .
C44 C33 C35 C10 0.0(6) .
C44 C33 C35 C7 176.3(4) .
C38 C10 C35 C33 -0.2(6) .
B1 C10 C35 C33 177.2(3) .
C38 C10 C35 C7 -177.2(3) .
B1 C10 C35 C7 0.2(4) .
C9 C7 C35 C33 -178.3(4) .
S1 C7 C35 C33 0.7(6) .
C9 C7 C35 C10 -1.5(4) .
S1 C7 C35 C10 177.5(3) .
C6 C28 B2 C12 -178.5(4) .
C39 C28 B2 C12 -2.8(8) .
C6 C28 B2 C40 1.5(4) .
C39 C28 B2 C40 177.3(5) .
C4 C12 B2 C28 -103.5(5) .
C26 C12 B2 C28 77.3(5) .
C4 C12 B2 C40 76.4(5) .
C26 C12 B2 C40 -102.8(5) .
C35 C10 C38 C52 -0.2(6) .
B1 C10 C38 C52 -176.8(4) .
C59 C27 C39 C18 1.7(6) .
C59 C27 C39 C28 -179.6(4) .
C29 C18 C39 C27 -2.7(6) .
S2 C18 C39 C27 177.9(3) .
C29 C18 C39 C28 178.2(4) .
S2 C18 C39 C28 -1.1(4) .
C6 C28 C39 C27 -177.3(4) .
B2 C28 C39 C27 7.0(8) .
C6 C28 C39 C18 1.5(5) .
B2 C28 C39 C18 -174.2(5) .
C48 C20 C40 C25 0.2(6) .
C48 C20 C40 B2 -178.2(4) .
C41 C25 C40 C20 -0.3(6) .
C6 C25 C40 C20 -178.3(3) .
C41 C25 C40 B2 178.4(4) .
C6 C25 C40 B2 0.4(4) .
C28 B2 C40 C20 177.3(4) .
C12 B2 C40 C20 -2.6(7) .
C28 B2 C40 C25 -1.2(4) .
C12 B2 C40 C25 178.9(4) .
C40 C25 C41 C36 0.4(6) .
C6 C25 C41 C36 177.9(4) .
C48 C36 C41 C25 -0.4(6) .
C17 C13 C42 C57 -0.4(6) .
C9 C13 C42 C57 -179.1(4) .
C22 C19 C43 C26 -1.0(6) .
C50 C19 C43 C26 177.9(3) .
C12 C26 C43 C19 0.3(6) .
C31 C26 C43 C19 179.4(4) .
C35 C33 C44 C52 0.6(6) .
C41 C36 C48 C20 0.3(7) .
C40 C20 C48 C36 -0.2(6) .
C13 C17 C49 C60 -0.7(7) .
S1 C17 C49 C60 179.6(3) .
C43 C19 C50 C55 122.7(4) .
C22 C19 C50 C55 -58.3(5) .
C43 C19 C50 C45 -110.0(4) .
C22 C19 C50 C45 68.9(5) .
C33 C44 C52 C38 -1.0(6) .
C10 C38 C52 C44 0.7(6) .
C13 C42 C57 C60 -0.6(7) .
C39 C27 C59 C24 0.2(6) .
C29 C24 C59 C27 -1.2(7) .
C17 C49 C60 C57 -0.4(7) .
C42 C57 C60 C49 1.0(8) .
C65 C64 C66 C66 100(2) 2_765
