#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201176.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_7201176
loop_
_publ_author_name
'Entwistle, Christopher D.'
'Collings, Jonathan C.'
'Steffen, Andreas'
'Pålsson, Lars-Olof'
'Beeby, Andrew'
'Albesa-Jové, David'
'Burke, Jacquelyn M.'
'Batsanov, Andrei S.'
'Howard, Judith A. K.'
'Mosely, Jackie A.'
'Poon, Suk-Yue'
'Wong, Wai-Yeung'
'Ibersiene, Fatima'
'Fathallah, Sofiane'
'Boucekkine, Abdou'
'Halet, Jean-François'
'Marder, Todd B.'
_publ_section_title
;
 Syntheses, structures, two-photon absorption cross-sections and
 computed second hyperpolarisabilities of quadrupolar A--π--A systems
 containing E-dimesitylborylethenyl acceptors
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7532
_journal_paper_doi               10.1039/b905719f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C46 H52 B2'
_chemical_formula_sum            'C46 H52 B2'
_chemical_formula_weight         626.50
_chemical_name_systematic
;
1,4-bis(E-dimesitylborylethenyl)benzene
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.370(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3031(7)
_cell_length_b                   28.945(2)
_cell_length_c                   15.8034(14)
_cell_measurement_reflns_used    756
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      10.2
_cell_volume                     3794.8(5)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART 6000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78404
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0749P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                6916
_reflns_number_total             11080
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b905719f.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3794.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201176
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
C1 C 0.62436(17) 0.71043(5) 0.32136(8) 0.0330(3) Uani 1 1 d . . .
H1 H 0.5472 0.7181 0.3619 0.040 Uiso 1 1 d R . .
C2 C 0.73522(16) 0.67794(4) 0.34147(8) 0.0292(3) Uani 1 1 d . . .
H2 H 0.8136 0.6720 0.3007 0.035 Uiso 1 1 d R . .
C3 C 0.74837(15) 0.65057(4) 0.41952(8) 0.0271(3) Uani 1 1 d . . .
C4 C 0.66002(16) 0.66080(4) 0.49049(8) 0.0308(3) Uani 1 1 d . . .
H4 H 0.5976 0.6883 0.4914 0.037 Uiso 1 1 d R . .
C5 C 0.66288(16) 0.63147(4) 0.55918(8) 0.0290(3) Uani 1 1 d . . .
H5 H 0.6010 0.6389 0.6065 0.035 Uiso 1 1 d R . .
C6 C 0.75485(15) 0.59089(4) 0.56061(8) 0.0253(2) Uani 1 1 d . . .
C7 C 0.84978(16) 0.58194(4) 0.49128(8) 0.0291(3) Uani 1 1 d . . .
H7 H 0.9166 0.5553 0.4917 0.035 Uiso 1 1 d R . .
C8 C 0.84716(15) 0.61133(4) 0.42228(8) 0.0293(3) Uani 1 1 d . . .
H8 H 0.9136 0.6049 0.3762 0.035 Uiso 1 1 d R . .
C9 C 0.73883(15) 0.55890(4) 0.63140(8) 0.0281(3) Uani 1 1 d . . .
H9 H 0.6715 0.5689 0.6750 0.034 Uiso 1 1 d R . .
C10 C 0.80760(16) 0.51720(4) 0.64284(8) 0.0301(3) Uani 1 1 d . . .
H10 H 0.8952 0.5086 0.6093 0.036 Uiso 1 1 d R . .
C11 C 0.50156(15) 0.77894(4) 0.22107(8) 0.0274(3) Uani 1 1 d . . .
C12 C 0.39829(15) 0.78335(4) 0.14794(8) 0.0270(3) Uani 1 1 d . . .
C13 C 0.29775(15) 0.82147(4) 0.13759(8) 0.0298(3) Uani 1 1 d . . .
H13 H 0.2281 0.8233 0.0885 0.036 Uiso 1 1 d R . .
C14 C 0.29510(16) 0.85705(5) 0.19647(9) 0.0325(3) Uani 1 1 d . . .
C15 C 0.39790(17) 0.85327(5) 0.26756(8) 0.0342(3) Uani 1 1 d . . .
H15 H 0.3998 0.8774 0.3083 0.041 Uiso 1 1 d R . .
C16 C 0.49820(17) 0.81524(5) 0.28136(8) 0.0324(3) Uani 1 1 d . . .
C17 C 0.38885(17) 0.74644(5) 0.08000(8) 0.0332(3) Uani 1 1 d . . .
H171 H 0.3412(11) 0.7184(3) 0.1029(3) 0.043(2) Uiso 1 1 d R . .
H172 H 0.4972(9) 0.7396(2) 0.0614(4) 0.043(2) Uiso 1 1 d R . .
H173 H 0.3219(10) 0.75750(16) 0.0318(5) 0.043(2) Uiso 1 1 d R . .
C18 C 0.1852(2) 0.89802(5) 0.18386(11) 0.0454(4) Uani 1 1 d . . .
H181 H 0.1006 0.8969 0.2253 0.052(4) Uiso 0.50 1 d PR A 1
H182 H 0.1358 0.8973 0.1265 0.052(4) Uiso 0.50 1 d PR A 1
H183 H 0.2476 0.9266 0.1917 0.052(4) Uiso 0.50 1 d PR A 1
H184 H 0.2221 0.9169 0.1370 0.052(4) Uiso 0.50 1 d PR A 2
H185 H 0.1868 0.9166 0.2358 0.052(4) Uiso 0.50 1 d PR A 2
H186 H 0.0751 0.8873 0.1706 0.052(4) Uiso 0.50 1 d PR A 2
C19 C 0.6059(2) 0.81591(6) 0.36105(10) 0.0491(4) Uani 1 1 d . . .
H191 H 0.6416(13) 0.8476(4) 0.3728(5) 0.081(4) Uiso 1 1 d R . .
H192 H 0.7000(13) 0.7962(4) 0.3532(3) 0.081(4) Uiso 1 1 d R . .
H193 H 0.5457(8) 0.8044(4) 0.4088(6) 0.081(4) Uiso 1 1 d R . .
C21 C 0.72795(15) 0.71835(4) 0.16296(8) 0.0285(3) Uani 1 1 d . . .
C22 C 0.70754(16) 0.67472(4) 0.12390(8) 0.0311(3) Uani 1 1 d . . .
C23 C 0.80768(17) 0.66153(5) 0.05945(8) 0.0320(3) Uani 1 1 d . . .
H23 H 0.7928 0.6319 0.0344 0.038 Uiso 1 1 d R . .
C24 C 0.92830(16) 0.68990(5) 0.03081(8) 0.0321(3) Uani 1 1 d . . .
C25 C 0.94845(16) 0.73296(5) 0.06985(9) 0.0331(3) Uani 1 1 d . . .
H25 H 1.0300 0.7531 0.0513 0.040 Uiso 1 1 d R . .
C26 C 0.85248(15) 0.74704(4) 0.13505(8) 0.0291(3) Uani 1 1 d . . .
C27 C 0.57395(19) 0.64182(5) 0.14688(10) 0.0429(4) Uani 1 1 d . . .
H271 H 0.4948(12) 0.6405(3) 0.1014(6) 0.084(4) Uiso 1 1 d R . .
H272 H 0.5251(12) 0.6526(3) 0.1969(7) 0.084(4) Uiso 1 1 d R . .
H273 H 0.6178(6) 0.6117(3) 0.1568(8) 0.084(4) Uiso 1 1 d R . .
C28 C 1.0346(2) 0.67478(5) -0.03905(10) 0.0427(4) Uani 1 1 d . . .
H281 H 1.0093 0.6931 -0.0900 0.056(4) Uiso 0.50 1 d PR B 1
H282 H 1.0157 0.6420 -0.0514 0.056(4) Uiso 0.50 1 d PR B 1
H283 H 1.1478 0.6794 -0.0212 0.056(4) Uiso 0.50 1 d PR B 1
H284 H 1.1059 0.6499 -0.0184 0.056(4) Uiso 0.50 1 d PR B 2
H285 H 1.0995 0.7010 -0.0570 0.056(4) Uiso 0.50 1 d PR B 2
H286 H 0.9674 0.6636 -0.0872 0.056(4) Uiso 0.50 1 d PR B 2
C29 C 0.88937(17) 0.79297(5) 0.17774(10) 0.0379(3) Uani 1 1 d . . .
H291 H 0.9671(13) 0.78809(8) 0.2263(6) 0.069(3) Uiso 1 1 d R . .
H292 H 0.7885(10) 0.8065(2) 0.1984(6) 0.069(3) Uiso 1 1 d R . .
H293 H 0.9368(13) 0.8144(2) 0.1365(4) 0.069(3) Uiso 1 1 d R . .
C31 C 0.64137(15) 0.50234(4) 0.78265(8) 0.0265(3) Uani 1 1 d . . .
C32 C 0.47508(16) 0.49201(4) 0.78365(8) 0.0288(3) Uani 1 1 d . . .
C33 C 0.38172(17) 0.51018(5) 0.84694(8) 0.0325(3) Uani 1 1 d . . .
H33 H 0.2700 0.5030 0.8465 0.039 Uiso 1 1 d R . .
C34 C 0.44647(17) 0.53854(4) 0.91055(8) 0.0329(3) Uani 1 1 d . . .
C35 C 0.60850(17) 0.54880(4) 0.90873(8) 0.0330(3) Uani 1 1 d . . .
H35 H 0.6552 0.5681 0.9517 0.040 Uiso 1 1 d R . .
C36 C 0.70627(16) 0.53193(4) 0.84613(8) 0.0296(3) Uani 1 1 d . . .
C37 C 0.39251(18) 0.46380(5) 0.71440(9) 0.0386(3) Uani 1 1 d . . .
H371 H 0.2827(11) 0.4573(3) 0.7292(3) 0.051(3) Uiso 1 1 d R . .
H372 H 0.4502(9) 0.4350(3) 0.7078(4) 0.051(3) Uiso 1 1 d R . .
H373 H 0.3917(10) 0.4809(2) 0.6618(5) 0.051(3) Uiso 1 1 d R . .
C38 C 0.3427(2) 0.55801(6) 0.97813(10) 0.0450(4) Uani 1 1 d . . .
H381 H 0.3962(9) 0.5526(4) 1.0350(6) 0.084(4) Uiso 1 1 d R . .
H382 H 0.2353(13) 0.5424(4) 0.9752(5) 0.084(4) Uiso 1 1 d R . .
H383 H 0.3280(13) 0.5919(4) 0.9689(5) 0.084(4) Uiso 1 1 d R . .
C39 C 0.88193(18) 0.54590(5) 0.84947(10) 0.0425(4) Uani 1 1 d . . .
H391 H 0.8907(2) 0.5787(4) 0.8367(8) 0.077(4) Uiso 1 1 d R . .
H392 H 0.9393(7) 0.5281(3) 0.8079(7) 0.077(4) Uiso 1 1 d R . .
H393 H 0.9291(7) 0.5399(4) 0.9059(6) 0.077(4) Uiso 1 1 d R . .
C41 C 0.77646(15) 0.42928(4) 0.69750(8) 0.0273(3) Uani 1 1 d . . .
C42 C 0.84511(15) 0.40176(4) 0.76372(8) 0.0281(3) Uani 1 1 d . . .
C43 C 0.86384(16) 0.35425(4) 0.75302(8) 0.0306(3) Uani 1 1 d . . .
H43 H 0.9123 0.3365 0.7978 0.037 Uiso 1 1 d R . .
C44 C 0.81372(16) 0.33225(4) 0.67857(9) 0.0320(3) Uani 1 1 d . . .
C45 C 0.74708(16) 0.35918(5) 0.61352(9) 0.0340(3) Uani 1 1 d . . .
H45 H 0.7113 0.3446 0.5623 0.041 Uiso 1 1 d R . .
C46 C 0.73092(16) 0.40685(4) 0.62055(8) 0.0304(3) Uani 1 1 d . . .
C47 C 0.90812(19) 0.42284(5) 0.84583(8) 0.0370(3) Uani 1 1 d . . .
H471 H 0.9188(13) 0.3992(2) 0.8884(5) 0.065(3) Uiso 1 1 d R . .
H472 H 0.8343(10) 0.4461(3) 0.8638(4) 0.065(3) Uiso 1 1 d R . .
H473 H 1.0116(12) 0.4366(4) 0.8376(2) 0.065(3) Uiso 1 1 d R . .
C48 C 0.83668(19) 0.28099(5) 0.66770(11) 0.0425(4) Uani 1 1 d . . .
H481 H 0.7640(13) 0.26985(16) 0.6224(8) 0.088(4) Uiso 1 1 d R . .
H482 H 0.8133(15) 0.26526(19) 0.7201(6) 0.088(4) Uiso 1 1 d R . .
H483 H 0.9474(13) 0.27477(10) 0.6535(8) 0.088(4) Uiso 1 1 d R . .
C49 C 0.6592(2) 0.43255(5) 0.54448(9) 0.0429(4) Uani 1 1 d . . .
H491 H 0.6229 0.4103 0.5010 0.051(4) Uiso 0.50 1 d PR C 1
H492 H 0.7411 0.4529 0.5215 0.051(4) Uiso 0.50 1 d PR C 1
H493 H 0.5674 0.4511 0.5617 0.051(4) Uiso 0.50 1 d PR C 1
H494 H 0.6646 0.4659 0.5551 0.051(4) Uiso 0.50 1 d PR C 2
H495 H 0.5465 0.4233 0.5346 0.051(4) Uiso 0.50 1 d PR C 2
H496 H 0.7202 0.4251 0.4945 0.051(4) Uiso 0.50 1 d PR C 2
B1 B 0.61679(18) 0.73596(5) 0.23524(9) 0.0296(3) Uani 1 1 d . . .
B2 B 0.74665(17) 0.48282(5) 0.70919(9) 0.0265(3) Uani 1 1 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'
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
C2 C1 B1 122.97(13) . . ?
C1 C2 C3 127.09(12) . . ?
C4 C3 C8 118.25(11) . . ?
C4 C3 C2 122.50(12) . . ?
C8 C3 C2 119.18(11) . . ?
C5 C4 C3 120.62(12) . . ?
C4 C5 C6 121.41(12) . . ?
C7 C6 C5 117.83(11) . . ?
C7 C6 C9 123.60(11) . . ?
C5 C6 C9 118.45(11) . . ?
C8 C7 C6 120.82(12) . . ?
C7 C8 C3 120.90(12) . . ?
C10 C9 C6 128.30(12) . . ?
C9 C10 B2 121.34(12) . . ?
C12 C11 C16 116.94(11) . . ?
C12 C11 B1 121.98(11) . . ?
C16 C11 B1 121.09(11) . . ?
C13 C12 C11 120.56(12) . . ?
C13 C12 C17 117.62(11) . . ?
C11 C12 C17 121.79(11) . . ?
C14 C13 C12 122.42(12) . . ?
C15 C14 C13 117.26(12) . . ?
C15 C14 C18 121.27(13) . . ?
C13 C14 C18 121.47(13) . . ?
C14 C15 C16 122.25(12) . . ?
C15 C16 C11 120.55(12) . . ?
C15 C16 C19 116.69(12) . . ?
C11 C16 C19 122.71(12) . . ?
C26 C21 C22 117.76(12) . . ?
C26 C21 B1 119.54(11) . . ?
C22 C21 B1 122.70(12) . . ?
C23 C22 C21 119.97(12) . . ?
C23 C22 C27 117.82(12) . . ?
C21 C22 C27 122.15(13) . . ?
C24 C23 C22 122.48(12) . . ?
C23 C24 C25 117.35(13) . . ?
C23 C24 C28 121.34(13) . . ?
C25 C24 C28 121.31(13) . . ?
C26 C25 C24 121.81(13) . . ?
C25 C26 C21 120.62(12) . . ?
C25 C26 C29 118.39(12) . . ?
C21 C26 C29 120.94(12) . . ?
C36 C31 C32 117.74(11) . . ?
C36 C31 B2 122.11(11) . . ?
C32 C31 B2 120.08(11) . . ?
C33 C32 C31 120.06(12) . . ?
C33 C32 C37 118.41(12) . . ?
C31 C32 C37 121.44(12) . . ?
C34 C33 C32 122.17(13) . . ?
C35 C34 C33 117.45(12) . . ?
C35 C34 C38 121.35(13) . . ?
C33 C34 C38 121.19(13) . . ?
C34 C35 C36 122.45(12) . . ?
C35 C36 C31 120.10(12) . . ?
C35 C36 C39 118.08(12) . . ?
C31 C36 C39 121.82(12) . . ?
C42 C41 C46 117.50(11) . . ?
C42 C41 B2 121.68(11) . . ?
C46 C41 B2 120.80(11) . . ?
C43 C42 C41 120.56(12) . . ?
C43 C42 C47 117.82(12) . . ?
C41 C42 C47 121.54(11) . . ?
C44 C43 C42 121.64(12) . . ?
C43 C44 C45 117.86(12) . . ?
C43 C44 C48 120.94(13) . . ?
C45 C44 C48 121.16(13) . . ?
C44 C45 C46 122.35(13) . . ?
C45 C46 C41 120.01(12) . . ?
C45 C46 C49 117.38(12) . . ?
C41 C46 C49 122.59(12) . . ?
C1 B1 C11 120.20(12) . . ?
C1 B1 C21 118.51(12) . . ?
C11 B1 C21 121.28(11) . . ?
C10 B2 C41 119.63(11) . . ?
C10 B2 C31 118.23(11) . . ?
C41 B2 C31 121.89(11) . . ?
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
C1 C2 1.3447(18) . ?
C1 B1 1.5476(19) . ?
C2 C3 1.4665(17) . ?
C3 C4 1.3970(17) . ?
C3 C8 1.4006(18) . ?
C4 C5 1.3776(17) . ?
C5 C6 1.4007(17) . ?
C6 C7 1.4000(17) . ?
C6 C9 1.4626(17) . ?
C7 C8 1.3824(17) . ?
C9 C10 1.3442(17) . ?
C10 B2 1.5458(18) . ?
C11 C12 1.4160(17) . ?
C11 C16 1.4196(18) . ?
C11 B1 1.580(2) . ?
C12 C13 1.3893(18) . ?
C12 C17 1.5145(18) . ?
C13 C14 1.3887(18) . ?
C14 C15 1.3869(19) . ?
C14 C18 1.504(2) . ?
C15 C16 1.3921(19) . ?
C16 C19 1.5141(19) . ?
C21 C26 1.4109(18) . ?
C21 C22 1.4128(18) . ?
C21 B1 1.582(2) . ?
C22 C23 1.3945(19) . ?
C22 C27 1.5174(19) . ?
C23 C24 1.3856(19) . ?
C24 C25 1.3976(19) . ?
C24 C28 1.507(2) . ?
C25 C26 1.3894(19) . ?
C26 C29 1.5165(18) . ?
C31 C36 1.4092(18) . ?
C31 C32 1.4134(18) . ?
C31 B2 1.5858(19) . ?
C32 C33 1.3936(18) . ?
C32 C37 1.5075(19) . ?
C33 C34 1.3886(19) . ?
C34 C35 1.379(2) . ?
C34 C38 1.5089(19) . ?
C35 C36 1.3938(18) . ?
C36 C39 1.512(2) . ?
C41 C42 1.4160(17) . ?
C41 C46 1.4162(18) . ?
C41 B2 1.5814(19) . ?
C42 C43 1.3951(18) . ?
C42 C47 1.5078(18) . ?
C43 C44 1.3865(19) . ?
C44 C45 1.3870(19) . ?
C44 C48 1.5066(19) . ?
C45 C46 1.3911(18) . ?
C46 C49 1.5145(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C21 B1 C1 65.99(17) . . . . ?
C21 B1 C1 C2 8.8(2) . . . . ?
B1 C1 C2 C3 -177.29(12) . . . . ?
C1 C2 C3 C4 -11.3(2) . . . . ?
C16 C11 B1 C1 47.99(18) . . . . ?
C36 C31 B2 C10 -67.46(16) . . . . ?
C31 B2 C10 C9 -19.04(19) . . . . ?
B2 C10 C9 C6 -164.77(12) . . . . ?
C10 C9 C6 C7 -0.2(2) . . . . ?
C46 C41 B2 C10 -52.23(17) . . . . ?
