#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:25:42 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/84/7048427.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_7048427
loop_
_publ_author_name
'John, Alexandra'
'Kirschner, Sven'
'Fengel, Melina K.'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Simultaneous expansion of 9,10 boron-doped anthracene in longitudinal and
 lateral directions.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1871
_journal_page_last               1877
_journal_paper_doi               10.1039/c8dt04820g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C70 H74 B2'
_chemical_formula_sum            'C70 H74 B2'
_chemical_formula_weight         936.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-05 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.589(7)
_cell_angle_beta                 98.390(6)
_cell_angle_gamma                115.448(6)
_cell_formula_units_Z            1
_cell_length_a                   11.0286(9)
_cell_length_b                   11.0444(9)
_cell_length_c                   13.2897(11)
_cell_measurement_reflns_used    20397
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      3.4
_cell_volume                     1427.5(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20397
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0948P)²+0.2285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4257
_reflns_number_total             5818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04820g2.cif
_cod_data_source_block           wa2498
_cod_depositor_comments
'Adding full bibliography for 7048415--7048428.cif.'
_cod_database_code               7048427
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.986
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
B1 B 0.0945(2) 0.6149(2) 0.58643(14) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.13827(17) 0.50546(17) 0.54663(13) 0.0305(4) Uani 1 1 d . . . . .
C11 C 0.05030(17) 0.40004(17) 0.46258(13) 0.0310(4) Uani 1 1 d . . . . .
C12 C 0.09546(18) 0.30894(18) 0.42496(13) 0.0327(4) Uani 1 1 d . . . . .
H12 H 0.038904 0.241768 0.367060 0.039 Uiso 1 1 calc R U . . .
C13 C 0.22092(17) 0.31143(17) 0.46851(13) 0.0309(4) Uani 1 1 d . . . . .
C3 C 0.30525(17) 0.41117(17) 0.55477(13) 0.0305(4) Uani 1 1 d . . . . .
C2 C 0.26234(17) 0.50856(18) 0.58968(13) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.321194 0.579029 0.644995 0.039 Uiso 1 1 calc R U . . .
C14 C 0.26712(18) 0.21682(17) 0.42294(13) 0.0311(4) Uani 1 1 d . . . . .
C15 C 0.40058(18) 0.23368(17) 0.46074(13) 0.0309(4) Uani 1 1 d . . . . .
C16 C 0.44819(19) 0.1537(2) 0.40558(14) 0.0374(4) Uani 1 1 d . . . . .
H16 H 0.539852 0.167547 0.426876 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3653(2) 0.0564(2) 0.32178(15) 0.0424(5) Uani 1 1 d . . . . .
H17 H 0.401732 0.006648 0.285304 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2279(2) 0.0294(2) 0.28935(14) 0.0392(4) Uani 1 1 d . . . . .
C19 C 0.18260(19) 0.11165(19) 0.34028(14) 0.0363(4) Uani 1 1 d . . . . .
H19 H 0.090575 0.096543 0.318546 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1322(2) -0.0877(2) 0.20113(17) 0.0523(6) Uani 1 1 d . U . . .
C42 C 0.1935(5) -0.0584(6) 0.1012(3) 0.0849(19) Uani 0.687(9) 1 d . U P A 1
H42A H 0.196005 0.026574 0.082429 0.127 Uiso 0.687(9) 1 calc R U P A 1
H42B H 0.286624 -0.050322 0.114102 0.127 Uiso 0.687(9) 1 calc R U P A 1
H42C H 0.135968 -0.133183 0.044625 0.127 Uiso 0.687(9) 1 calc R U P A 1
C43 C -0.0115(5) -0.0994(7) 0.1757(5) 0.0747(18) Uani 0.687(9) 1 d . U P A 1
H43A H -0.006546 -0.012268 0.160130 0.112 Uiso 0.687(9) 1 calc R U P A 1
H43B H -0.064922 -0.170082 0.115705 0.112 Uiso 0.687(9) 1 calc R U P A 1
H43C H -0.055917 -0.123215 0.234784 0.112 Uiso 0.687(9) 1 calc R U P A 1
C44 C 0.1310(7) -0.2166(4) 0.2254(4) 0.085(2) Uani 0.687(9) 1 d . U P A 1
H44A H 0.225333 -0.205113 0.241321 0.127 Uiso 0.687(9) 1 calc R U P A 1
H44B H 0.088006 -0.241639 0.284936 0.127 Uiso 0.687(9) 1 calc R U P A 1
H44C H 0.079001 -0.288507 0.165857 0.127 Uiso 0.687(9) 1 calc R U P A 1
C42' C 0.2012(14) -0.1479(16) 0.1398(10) 0.103(5) Uani 0.313(9) 1 d . U P A 2
H42D H 0.260908 -0.173120 0.186400 0.155 Uiso 0.313(9) 1 calc R U P A 2
H42E H 0.131883 -0.229021 0.092717 0.155 Uiso 0.313(9) 1 calc R U P A 2
H42F H 0.256098 -0.081378 0.100043 0.155 Uiso 0.313(9) 1 calc R U P A 2
C43' C 0.0414(17) -0.0490(13) 0.1321(10) 0.080(4) Uani 0.313(9) 1 d . U P A 2
H43D H -0.003400 -0.009488 0.173358 0.120 Uiso 0.313(9) 1 calc R U P A 2
H43E H 0.095773 0.017915 0.092263 0.120 Uiso 0.313(9) 1 calc R U P A 2
H43F H -0.028442 -0.129728 0.084937 0.120 Uiso 0.313(9) 1 calc R U P A 2
C44' C 0.039(2) -0.2125(13) 0.2583(11) 0.127(6) Uani 0.313(9) 1 d . U P A 2
H44D H 0.098565 -0.238197 0.304078 0.190 Uiso 0.313(9) 1 calc R U P A 2
H44E H -0.013946 -0.182474 0.298761 0.190 Uiso 0.313(9) 1 calc R U P A 2
H44F H -0.024658 -0.290876 0.206193 0.190 Uiso 0.313(9) 1 calc R U P A 2
C4 C 0.43373(17) 0.41259(17) 0.60459(13) 0.0304(4) Uani 1 1 d . . . . .
C5 C 0.48163(17) 0.32719(18) 0.55693(13) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.60481(19) 0.33069(19) 0.60711(15) 0.0379(4) Uani 1 1 d . . . . .
H6 H 0.639984 0.275522 0.575979 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6756(2) 0.4127(2) 0.70070(15) 0.0408(4) Uani 1 1 d . . . . .
H7 H 0.758770 0.412918 0.732240 0.049 Uiso 1 1 calc R U . . .
C8 C 0.62816(18) 0.49577(19) 0.75061(14) 0.0353(4) Uani 1 1 d . . . . .
C9 C 0.50795(18) 0.49426(19) 0.70071(14) 0.0350(4) Uani 1 1 d . . . . .
H9 H 0.474197 0.550367 0.732436 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7065(2) 0.5804(2) 0.85720(15) 0.0428(5) Uani 1 1 d . . . . .
C32 C 0.8551(2) 0.6732(3) 0.8514(2) 0.0654(7) Uani 1 1 d . . . . .
H32A H 0.856435 0.734665 0.801932 0.098 Uiso 1 1 calc R U . . .
H32B H 0.905234 0.726442 0.919566 0.098 Uiso 1 1 calc R U . . .
H32C H 0.898794 0.617730 0.829163 0.098 Uiso 1 1 calc R U . . .
C33 C 0.6437(3) 0.6708(3) 0.8953(2) 0.0718(8) Uani 1 1 d . . . . .
H33A H 0.643676 0.731961 0.845756 0.108 Uiso 1 1 calc R U . . .
H33B H 0.549343 0.613846 0.902060 0.108 Uiso 1 1 calc R U . . .
H33C H 0.697904 0.724546 0.962446 0.108 Uiso 1 1 calc R U . . .
C34 C 0.7063(4) 0.4862(3) 0.93392(19) 0.0807(9) Uani 1 1 d . . . . .
H34A H 0.611641 0.426332 0.938202 0.121 Uiso 1 1 calc R U . . .
H34B H 0.750360 0.431238 0.911409 0.121 Uiso 1 1 calc R U . . .
H34C H 0.756800 0.539950 1.001813 0.121 Uiso 1 1 calc R U . . .
C21 C 0.19115(17) 0.74295(18) 0.66977(13) 0.0312(4) Uani 1 1 d . . . . .
C26 C 0.2444(2) 0.8733(2) 0.64017(17) 0.0432(5) Uani 1 1 d . . . . .
C25 C 0.3211(2) 0.9891(2) 0.7136(2) 0.0625(7) Uani 1 1 d . . . . .
H25 H 0.356100 1.075254 0.691587 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3484(3) 0.9832(3) 0.8177(2) 0.0705(8) Uani 1 1 d . . . . .
C23 C 0.2966(3) 0.8554(3) 0.84668(18) 0.0666(8) Uani 1 1 d . . . . .
H23 H 0.313884 0.848637 0.917655 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2196(2) 0.7358(2) 0.77538(15) 0.0447(5) Uani 1 1 d . . . . .
C27 C 0.2173(3) 0.8882(3) 0.5288(2) 0.0594(6) Uani 1 1 d . . . . .
H27A H 0.144264 0.916590 0.516365 0.089 Uiso 1 1 calc R U . . .
H27B H 0.189027 0.801027 0.485175 0.089 Uiso 1 1 calc R U . . .
H27C H 0.301008 0.956853 0.512120 0.089 Uiso 1 1 calc R U . . .
C29 C 0.4294(4) 1.1120(4) 0.8942(3) 0.1161(15) Uani 1 1 d . . . . .
H29A H 0.520407 1.161399 0.878305 0.174 Uiso 1 1 calc R U . . .
H29B H 0.438892 1.089587 0.963895 0.174 Uiso 1 1 calc R U . . .
H29C H 0.381422 1.168968 0.890289 0.174 Uiso 1 1 calc R U . . .
C28 C 0.1643(3) 0.5996(3) 0.81217(19) 0.0651(7) Uani 1 1 d . . . . .
H28A H 0.233998 0.566355 0.817654 0.098 Uiso 1 1 calc R U . . .
H28B H 0.081980 0.534558 0.762872 0.098 Uiso 1 1 calc R U . . .
H28C H 0.141220 0.609617 0.879804 0.098 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 0.0033 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
C1 B1 C11 118.50(15) . 2_566
C1 B1 C21 123.24(15) . .
C11 B1 C21 118.20(14) 2_566 .
C2 C1 C11 118.45(14) . .
C2 C1 B1 121.72(15) . .
C11 C1 B1 119.82(14) . .
C12 C11 C1 118.52(15) . .
C12 C11 B1 119.93(15) . 2_566
C1 C11 B1 121.55(14) . 2_566
C11 C12 C13 123.18(15) . .
C11 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C3 118.55(15) . .
C12 C13 C14 121.11(15) . .
C3 C13 C14 120.28(15) . .
C13 C3 C2 118.15(15) . .
C13 C3 C4 119.79(14) . .
C2 C3 C4 122.06(15) . .
C1 C2 C3 122.99(15) . .
C1 C2 H2 118.5 . .
C3 C2 H2 118.5 . .
C15 C14 C19 118.98(15) . .
C15 C14 C13 119.30(15) . .
C19 C14 C13 121.70(15) . .
C14 C15 C16 117.54(16) . .
C14 C15 C5 119.64(15) . .
C16 C15 C5 122.76(15) . .
C17 C16 C15 121.81(17) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 121.18(16) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C19 C18 C17 117.11(17) . .
C19 C18 C41 121.95(17) . .
C17 C18 C41 120.94(16) . .
C18 C19 C14 122.94(17) . .
C18 C19 H19 118.5 . .
C14 C19 H19 118.5 . .
C43' C41 C42' 110.3(8) . .
C44 C41 C43 111.9(4) . .
C44 C41 C18 109.7(2) . .
C43' C41 C18 111.8(4) . .
C42' C41 C18 115.6(5) . .
C43 C41 C18 113.3(2) . .
C44 C41 C42 106.9(4) . .
C43 C41 C42 106.7(4) . .
C18 C41 C42 108.1(2) . .
C43' C41 C44' 109.4(9) . .
C42' C41 C44' 103.9(9) . .
C18 C41 C44' 105.3(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 C42' H42D 109.5 . .
C41 C42' H42E 109.5 . .
H42D C42' H42E 109.5 . .
C41 C42' H42F 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
C41 C43' H43D 109.5 . .
C41 C43' H43E 109.5 . .
H43D C43' H43E 109.5 . .
C41 C43' H43F 109.5 . .
H43D C43' H43F 109.5 . .
H43E C43' H43F 109.5 . .
C41 C44' H44D 109.5 . .
C41 C44' H44E 109.5 . .
H44D C44' H44E 109.5 . .
C41 C44' H44F 109.5 . .
H44D C44' H44F 109.5 . .
H44E C44' H44F 109.5 . .
C9 C4 C5 119.45(15) . .
C9 C4 C3 121.21(15) . .
C5 C4 C3 119.32(14) . .
C6 C5 C4 117.78(15) . .
C6 C5 C15 121.79(15) . .
C4 C5 C15 120.36(14) . .
C7 C6 C5 121.31(16) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 121.86(16) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C7 117.04(16) . .
C9 C8 C31 122.75(16) . .
C7 C8 C31 120.19(16) . .
C8 C9 C4 122.54(16) . .
C8 C9 H9 118.7 . .
C4 C9 H9 118.7 . .
C34 C31 C32 108.8(2) . .
C34 C31 C33 109.3(2) . .
C32 C31 C33 107.7(2) . .
C34 C31 C8 109.34(18) . .
C32 C31 C8 109.51(17) . .
C33 C31 C8 112.14(16) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C22 C21 C26 117.54(17) . .
C22 C21 B1 122.87(17) . .
C26 C21 B1 119.41(16) . .
C25 C26 C21 120.6(2) . .
C25 C26 C27 119.2(2) . .
C21 C26 C27 120.29(18) . .
C24 C25 C26 122.3(3) . .
C24 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C25 C24 C23 117.1(2) . .
C25 C24 C29 120.1(3) . .
C23 C24 C29 122.8(3) . .
C24 C23 C22 122.6(2) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C23 C22 C21 119.9(2) . .
C23 C22 C28 120.0(2) . .
C21 C22 C28 120.12(19) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C22 C28 H28A 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C1 1.565(2) .
B1 C11 1.566(2) 2_566
B1 C21 1.572(2) .
C1 C2 1.389(2) .
C1 C11 1.432(2) .
C11 C12 1.390(2) .
C12 C13 1.408(2) .
C12 H12 0.9500 .
C13 C3 1.414(2) .
C13 C14 1.471(2) .
C3 C2 1.420(2) .
C3 C4 1.467(2) .
C2 H2 0.9500 .
C14 C15 1.410(2) .
C14 C19 1.411(2) .
C15 C16 1.414(2) .
C15 C5 1.470(2) .
C16 C17 1.378(3) .
C16 H16 0.9500 .
C17 C18 1.404(3) .
C17 H17 0.9500 .
C18 C19 1.387(2) .
C18 C41 1.544(3) .
C19 H19 0.9500 .
C41 C44 1.480(5) .
C41 C43' 1.480(11) .
C41 C42' 1.488(11) .
C41 C43 1.518(5) .
C41 C42 1.571(5) .
C41 C44' 1.648(15) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C42' H42D 0.9800 .
C42' H42E 0.9800 .
C42' H42F 0.9800 .
C43' H43D 0.9800 .
C43' H43E 0.9800 .
C43' H43F 0.9800 .
C44' H44D 0.9800 .
C44' H44E 0.9800 .
C44' H44F 0.9800 .
C4 C9 1.411(2) .
C4 C5 1.414(2) .
C5 C6 1.407(2) .
C6 C7 1.380(3) .
C6 H6 0.9500 .
C7 C8 1.404(3) .
C7 H7 0.9500 .
C8 C9 1.386(2) .
C8 C31 1.537(2) .
C9 H9 0.9500 .
C31 C34 1.514(3) .
C31 C32 1.533(3) .
C31 C33 1.533(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C21 C22 1.409(3) .
C21 C26 1.415(3) .
C26 C25 1.390(3) .
C26 C27 1.504(3) .
C25 C24 1.385(4) .
C25 H25 0.9500 .
C24 C23 1.388(4) .
C24 C29 1.506(3) .
C23 C22 1.401(3) .
C23 H23 0.9500 .
C22 C28 1.514(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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_4
C11 B1 C1 C2 -176.97(16) 2_566 .
C21 B1 C1 C2 5.9(3) . .
C11 B1 C1 C11 4.1(3) 2_566 .
C21 B1 C1 C11 -173.07(17) . .
C2 C1 C11 C12 -2.7(3) . .
B1 C1 C11 C12 176.29(16) . .
C2 C1 C11 B1 176.81(16) . 2_566
B1 C1 C11 B1 -4.2(3) . 2_566
C1 C11 C12 C13 3.0(3) . .
B1 C11 C12 C13 -176.50(17) 2_566 .
C11 C12 C13 C3 0.1(3) . .
C11 C12 C13 C14 -177.13(17) . .
C12 C13 C3 C2 -3.3(3) . .
C14 C13 C3 C2 173.89(16) . .
C12 C13 C3 C4 177.34(16) . .
C14 C13 C3 C4 -5.4(3) . .
C11 C1 C2 C3 -0.6(3) . .
B1 C1 C2 C3 -179.58(17) . .
C13 C3 C2 C1 3.7(3) . .
C4 C3 C2 C1 -177.01(17) . .
C12 C13 C14 C15 172.01(17) . .
C3 C13 C14 C15 -5.1(3) . .
C12 C13 C14 C19 -6.2(3) . .
C3 C13 C14 C19 176.65(17) . .
C19 C14 C15 C16 7.2(3) . .
C13 C14 C15 C16 -171.04(16) . .
C19 C14 C15 C5 -169.99(16) . .
C13 C14 C15 C5 11.8(2) . .
C14 C15 C16 C17 -4.1(3) . .
C5 C15 C16 C17 172.99(18) . .
C15 C16 C17 C18 -2.0(3) . .
C16 C17 C18 C19 4.7(3) . .
C16 C17 C18 C41 -174.9(2) . .
C17 C18 C19 C14 -1.4(3) . .
C41 C18 C19 C14 178.21(19) . .
C15 C14 C19 C18 -4.6(3) . .
C13 C14 C19 C18 173.59(18) . .
C19 C18 C41 C44 -124.4(4) . .
C17 C18 C41 C44 55.3(4) . .
C19 C18 C41 C43' 40.5(9) . .
C17 C18 C41 C43' -139.9(9) . .
C19 C18 C41 C42' 167.7(8) . .
C17 C18 C41 C42' -12.6(9) . .
C19 C18 C41 C43 1.5(5) . .
C17 C18 C41 C43 -178.9(4) . .
C19 C18 C41 C42 119.4(3) . .
C17 C18 C41 C42 -60.9(4) . .
C19 C18 C41 C44' -78.2(9) . .
C17 C18 C41 C44' 101.4(9) . .
C13 C3 C4 C9 -168.68(17) . .
C2 C3 C4 C9 12.0(3) . .
C13 C3 C4 C5 9.2(3) . .
C2 C3 C4 C5 -170.05(17) . .
C9 C4 C5 C6 -1.7(3) . .
C3 C4 C5 C6 -179.69(17) . .
C9 C4 C5 C15 175.35(16) . .
C3 C4 C5 C15 -2.6(3) . .
C14 C15 C5 C6 169.00(17) . .
C16 C15 C5 C6 -8.1(3) . .
C14 C15 C5 C4 -8.0(3) . .
C16 C15 C5 C4 174.98(17) . .
C4 C5 C6 C7 1.2(3) . .
C15 C5 C6 C7 -175.85(18) . .
C5 C6 C7 C8 0.4(3) . .
C6 C7 C8 C9 -1.3(3) . .
C6 C7 C8 C31 177.06(19) . .
C7 C8 C9 C4 0.7(3) . .
C31 C8 C9 C4 -177.60(18) . .
C5 C4 C9 C8 0.8(3) . .
C3 C4 C9 C8 178.72(17) . .
C9 C8 C31 C34 116.0(2) . .
C7 C8 C31 C34 -62.3(3) . .
C9 C8 C31 C32 -124.9(2) . .
C7 C8 C31 C32 56.8(3) . .
C9 C8 C31 C33 -5.4(3) . .
C7 C8 C31 C33 176.3(2) . .
C1 B1 C21 C22 -75.1(2) . .
C11 B1 C21 C22 107.7(2) 2_566 .
C1 B1 C21 C26 109.95(19) . .
C11 B1 C21 C26 -67.2(2) 2_566 .
C22 C21 C26 C25 -0.3(3) . .
B1 C21 C26 C25 174.89(17) . .
C22 C21 C26 C27 -179.74(18) . .
B1 C21 C26 C27 -4.5(3) . .
C21 C26 C25 C24 -0.4(3) . .
C27 C26 C25 C24 179.1(2) . .
C26 C25 C24 C23 0.5(3) . .
C26 C25 C24 C29 -178.5(3) . .
C25 C24 C23 C22 0.0(4) . .
C29 C24 C23 C22 179.1(3) . .
C24 C23 C22 C21 -0.7(3) . .
C24 C23 C22 C28 -179.2(2) . .
C26 C21 C22 C23 0.8(3) . .
B1 C21 C22 C23 -174.19(18) . .
C26 C21 C22 C28 179.30(18) . .
B1 C21 C22 C28 4.3(3) . .
