#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:02:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178882 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111187.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_4111187
loop_
_publ_author_name
'Cui-Hua Zhao'
'Atsushi Wakamiya'
'Yuko Inukai'
'Shigehiro Yamaguchi'
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science, Nagoya University
    and SORST, Japan Science and Technology
    Furo, Chikusa, Nagoya 464-8602, Japan
;
_publ_contact_author_email       ' yamaguchi@chem.nagoya-u.ac.jp'
_publ_contact_author_fax         ' +81-52-789-2291 '
_publ_contact_author_name        ' Shigehiro Yamaguchi '
_publ_contact_author_phone       ' +81-52-789-5947 '
_publ_section_title
;
 Highly Emissive Organic Solids Containing 2,5-Diboryl-1,4-phenylene Unit
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15934
_journal_page_last               15935
_journal_paper_doi               10.1021/ja0637550
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C83 H75 B2 Cl3 N2'
_chemical_formula_weight         1228.42
_chemical_melting_point_gt       573
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.0000
_cell_angle_beta                 113.2470(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   38.958(6)
_cell_length_b                   10.1794(14)
_cell_length_c                   18.833(3)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0494
_cell_volume                     6862.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0614
_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)+(0.0750P)²+8.4054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                4981
_reflns_number_total             6033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0637550si20060529_012258.cif
_cod_data_source_block           zch-129
_cod_original_cell_volume        6862.2(17)
_cod_database_code               4111187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.00140(6) -0.1337(2) 0.51017(12) 0.0222(5) Uani 1 1 d .
H1 H 0.0026 -0.2260 0.5181 0.027 Uiso 1 1 calc R
C2 C 0.03322(6) -0.0588(2) 0.55035(12) 0.0210(5) Uani 1 1 d .
C3 C 0.03219(6) 0.0791(2) 0.54120(12) 0.0205(4) Uani 1 1 d .
C4 C 0.06633(6) -0.1253(2) 0.60133(13) 0.0246(5) Uani 1 1 d .
C5 C 0.09230(6) -0.1874(2) 0.64477(13) 0.0273(5) Uani 1 1 d .
C6 C 0.12245(6) -0.2548(2) 0.70421(13) 0.0252(5) Uani 1 1 d .
C7 C 0.13618(6) -0.3751(2) 0.69116(13) 0.0263(5) Uani 1 1 d .
H2 H 0.1261 -0.4131 0.6410 0.032 Uiso 1 1 calc R
C8 C 0.16430(6) -0.4397(2) 0.75033(13) 0.0262(5) Uani 1 1 d .
H3 H 0.1733 -0.5217 0.7405 0.031 Uiso 1 1 calc R
C9 C 0.17964(6) -0.3856(2) 0.82434(12) 0.0244(5) Uani 1 1 d .
C10 C 0.16581(6) -0.2655(2) 0.83749(13) 0.0297(5) Uani 1 1 d .
H4 H 0.1759 -0.2275 0.8876 0.036 Uiso 1 1 calc R
C11 C 0.13771(6) -0.2016(2) 0.77865(14) 0.0301(5) Uani 1 1 d .
H5 H 0.1286 -0.1202 0.7887 0.036 Uiso 1 1 calc R
N1 N 0.20855(5) -0.4500(2) 0.88509(11) 0.0298(5) Uani 1 1 d .
C12 C 0.21008(6) -0.4412(2) 0.96181(13) 0.0269(5) Uani 1 1 d .
C13 C 0.17809(7) -0.4602(2) 0.97590(14) 0.0314(5) Uani 1 1 d .
H6 H 0.1552 -0.4812 0.9344 0.038 Uiso 1 1 calc R
C14 C 0.17947(7) -0.4486(2) 1.05044(15) 0.0355(6) Uani 1 1 d .
H7 H 0.1574 -0.4606 1.0597 0.043 Uiso 1 1 calc R
C15 C 0.21291(7) -0.4197(2) 1.11124(14) 0.0356(6) Uani 1 1 d .
H8 H 0.2139 -0.4116 1.1622 0.043 Uiso 1 1 calc R
C16 C 0.24486(7) -0.4028(2) 1.09733(14) 0.0337(6) Uani 1 1 d .
H9 H 0.2679 -0.3841 1.1391 0.040 Uiso 1 1 calc R
C17 C 0.24358(7) -0.4128(2) 1.02287(13) 0.0289(5) Uani 1 1 d .
H10 H 0.2656 -0.4002 1.0137 0.035 Uiso 1 1 calc R
C18 C 0.23509(6) -0.5294(2) 0.87074(12) 0.0253(5) Uani 1 1 d .
C19 C 0.25282(7) -0.4848(2) 0.82443(13) 0.0318(5) Uani 1 1 d .
H11 H 0.2472 -0.4002 0.8014 0.038 Uiso 1 1 calc R
C20 C 0.27889(7) -0.5645(3) 0.81191(15) 0.0428(7) Uani 1 1 d .
H12 H 0.2910 -0.5343 0.7800 0.051 Uiso 1 1 calc R
C21 C 0.28721(7) -0.6875(3) 0.84564(16) 0.0454(7) Uani 1 1 d .
H13 H 0.3049 -0.7419 0.8367 0.054 Uiso 1 1 calc R
C22 C 0.26972(7) -0.7309(3) 0.89219(15) 0.0412(7) Uani 1 1 d .
H14 H 0.2756 -0.8149 0.9158 0.049 Uiso 1 1 calc R
C23 C 0.24379(7) -0.6533(2) 0.90460(14) 0.0310(5) Uani 1 1 d .
H15 H 0.2317 -0.6842 0.9365 0.037 Uiso 1 1 calc R
B1 B 0.06536(6) 0.1752(2) 0.58546(15) 0.0215(5) Uani 1 1 d .
C24 C 0.06910(6) 0.2954(2) 0.53595(13) 0.0261(5) Uani 1 1 d .
C25 C 0.07839(6) 0.2772(2) 0.47176(14) 0.0321(6) Uani 1 1 d .
C26 C 0.08128(7) 0.3855(3) 0.42906(17) 0.0485(8) Uani 1 1 d .
H16 H 0.0884 0.3718 0.3869 0.058 Uiso 1 1 calc R
C27 C 0.07413(8) 0.5110(3) 0.4459(2) 0.0574(10) Uani 1 1 d .
C28 C 0.06345(8) 0.5285(3) 0.5068(2) 0.0542(9) Uani 1 1 d .
H17 H 0.0575 0.6146 0.5178 0.065 Uiso 1 1 calc R
C29 C 0.06101(6) 0.4244(2) 0.55287(16) 0.0369(6) Uani 1 1 d .
C30 C 0.08587(8) 0.1417(3) 0.44826(16) 0.0427(7) Uani 1 1 d .
H18 H 0.0964 0.0859 0.4942 0.064 Uiso 1 1 calc R
H19 H 0.1036 0.1482 0.4233 0.064 Uiso 1 1 calc R
H20 H 0.0624 0.1033 0.4121 0.064 Uiso 1 1 calc R
C31 C 0.07813(11) 0.6281(4) 0.4003(2) 0.0967(17) Uani 1 1 d .
H21 H 0.0560 0.6843 0.3865 0.145 Uiso 1 1 calc R
H22 H 0.0805 0.5977 0.3531 0.145 Uiso 1 1 calc R
H23 H 0.1004 0.6783 0.4317 0.145 Uiso 1 1 calc R
C32 C 0.04867(8) 0.4504(3) 0.6176(2) 0.0526(8) Uani 1 1 d .
H24 H 0.0472 0.5454 0.6244 0.079 Uiso 1 1 calc R
H25 H 0.0667 0.4118 0.6655 0.079 Uiso 1 1 calc R
H26 H 0.0240 0.4110 0.6053 0.079 Uiso 1 1 calc R
C33 C 0.09105(6) 0.1582(2) 0.67340(12) 0.0224(5) Uani 1 1 d .
C34 C 0.07578(6) 0.1348(2) 0.72857(14) 0.0294(5) Uani 1 1 d .
C35 C 0.09892(7) 0.1243(2) 0.80704(14) 0.0343(6) Uani 1 1 d .
H27 H 0.0879 0.1084 0.8431 0.041 Uiso 1 1 calc R
C36 C 0.13734(7) 0.1363(2) 0.83379(14) 0.0343(6) Uani 1 1 d .
C37 C 0.15254(6) 0.1590(2) 0.77990(14) 0.0321(6) Uani 1 1 d .
H28 H 0.1789 0.1672 0.7971 0.039 Uiso 1 1 calc R
C38 C 0.13052(6) 0.1704(2) 0.70116(14) 0.0280(5) Uani 1 1 d .
C39 C 0.03406(7) 0.1258(3) 0.70717(15) 0.0428(7) Uani 1 1 d .
H29 H 0.0215 0.1996 0.6735 0.064 Uiso 1 1 calc R
H30 H 0.0290 0.1291 0.7542 0.064 Uiso 1 1 calc R
H31 H 0.0246 0.0429 0.6800 0.064 Uiso 1 1 calc R
C40 C 0.16165(8) 0.1258(3) 0.91886(15) 0.0502(8) Uani 1 1 d .
H32 H 0.1645 0.2128 0.9427 0.075 Uiso 1 1 calc R
H33 H 0.1863 0.0916 0.9255 0.075 Uiso 1 1 calc R
H34 H 0.1500 0.0661 0.9436 0.075 Uiso 1 1 calc R
C41 C 0.15012(7) 0.1908(3) 0.64717(17) 0.0493(8) Uani 1 1 d .
H35 H 0.1768 0.2067 0.6774 0.074 Uiso 1 1 calc R
H36 H 0.1392 0.2667 0.6139 0.074 Uiso 1 1 calc R
H37 H 0.1471 0.1123 0.6152 0.074 Uiso 1 1 calc R
C42 C 0.00242(18) 0.6751(5) 0.7770(3) 0.0432(13) Uani 0.50 1 d P
Cl1 Cl 0.03190(4) 0.75418(9) 0.72899(6) 0.0866(4) Uani 1 1 d .
Cl2 Cl 0.0000 0.50826(10) 0.7500 0.0607(3) Uani 1 2 d S
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 C3 123.1(2) . 5_556
C1 C2 C3 119.98(19) . .
C1 C2 C4 118.38(19) . .
C3 C2 C4 121.63(19) . .
C1 C3 C2 116.93(19) 5_556 .
C1 C3 B1 117.90(18) 5_556 .
C2 C3 B1 125.16(18) . .
C5 C4 C2 175.3(2) . .
C4 C5 C6 173.1(3) . .
C7 C6 C11 118.4(2) . .
C7 C6 C5 122.3(2) . .
C11 C6 C5 119.3(2) . .
C8 C7 C6 120.8(2) . .
C7 C8 C9 120.5(2) . .
C8 C9 C10 118.67(19) . .
C8 C9 N1 121.1(2) . .
C10 C9 N1 120.2(2) . .
C11 C10 C9 120.7(2) . .
C10 C11 C6 120.9(2) . .
C9 N1 C18 121.24(18) . .
C9 N1 C12 119.57(18) . .
C18 N1 C12 119.10(17) . .
C13 C12 C17 119.5(2) . .
C13 C12 N1 120.3(2) . .
C17 C12 N1 120.2(2) . .
C12 C13 C14 120.2(2) . .
C15 C14 C13 120.1(2) . .
C16 C15 C14 119.6(2) . .
C15 C16 C17 120.5(2) . .
C16 C17 C12 120.0(2) . .
C19 C18 C23 119.5(2) . .
C19 C18 N1 120.9(2) . .
C23 C18 N1 119.5(2) . .
C18 C19 C20 119.6(2) . .
C21 C20 C19 120.3(3) . .
C22 C21 C20 119.8(2) . .
C23 C22 C21 120.4(3) . .
C22 C23 C18 120.3(2) . .
C33 B1 C3 122.58(19) . .
C33 B1 C24 122.64(19) . .
C3 B1 C24 114.65(19) . .
C25 C24 C29 118.1(2) . .
C25 C24 B1 121.4(2) . .
C29 C24 B1 120.3(2) . .
C26 C25 C24 120.0(3) . .
C26 C25 C30 118.9(2) . .
C24 C25 C30 121.1(2) . .
C27 C26 C25 122.2(3) . .
C26 C27 C28 118.0(3) . .
C26 C27 C31 121.8(4) . .
C28 C27 C31 120.2(3) . .
C27 C28 C29 122.4(3) . .
C28 C29 C24 119.2(3) . .
C28 C29 C32 119.6(3) . .
C24 C29 C32 121.2(2) . .
C34 C33 C38 117.1(2) . .
C34 C33 B1 121.24(19) . .
C38 C33 B1 121.7(2) . .
C35 C34 C33 120.6(2) . .
C35 C34 C39 116.9(2) . .
C33 C34 C39 122.4(2) . .
C36 C35 C34 122.1(2) . .
C37 C36 C35 117.6(2) . .
C37 C36 C40 121.4(2) . .
C35 C36 C40 121.0(3) . .
C36 C37 C38 122.2(2) . .
C37 C38 C33 120.4(2) . .
C37 C38 C41 117.8(2) . .
C33 C38 C41 121.8(2) . .
C42 C42 Cl1 97.0(7) 2_556 2_556
C42 C42 Cl2 74.26(17) 2_556 .
Cl1 C42 Cl2 122.7(4) 2_556 .
C42 C42 Cl1 53.0(5) 2_556 .
Cl1 C42 Cl1 114.7(3) 2_556 .
Cl2 C42 Cl1 104.2(2) . .
C42 Cl1 C42 30.0(4) 2_556 .
C42 Cl2 C42 31.5(3) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.396(3) .
C1 C3 1.399(3) 5_556
C2 C3 1.412(3) .
C2 C4 1.438(3) .
C3 C1 1.399(3) 5_556
C3 B1 1.572(3) .
C4 C5 1.199(3) .
C5 C6 1.438(3) .
C6 C7 1.397(3) .
C6 C11 1.398(3) .
C7 C8 1.382(3) .
C8 C9 1.395(3) .
C9 C10 1.397(3) .
C9 N1 1.411(3) .
C10 C11 1.375(3) .
N1 C18 1.420(3) .
N1 C12 1.425(3) .
C12 C13 1.386(3) .
C12 C17 1.387(3) .
C13 C14 1.388(3) .
C14 C15 1.385(4) .
C15 C16 1.380(4) .
C16 C17 1.387(3) .
C18 C19 1.386(3) .
C18 C23 1.393(3) .
C19 C20 1.391(4) .
C20 C21 1.383(4) .
C21 C22 1.378(4) .
C22 C23 1.373(3) .
B1 C33 1.570(3) .
B1 C24 1.579(3) .
C24 C25 1.404(3) .
C24 C29 1.416(3) .
C25 C26 1.394(3) .
C25 C30 1.512(4) .
C26 C27 1.371(5) .
C27 C28 1.376(5) .
C27 C31 1.514(4) .
C28 C29 1.397(4) .
C29 C32 1.500(4) .
C33 C34 1.406(3) .
C33 C38 1.421(3) .
C34 C35 1.399(3) .
C34 C39 1.515(3) .
C35 C36 1.384(4) .
C36 C37 1.381(4) .
C36 C40 1.509(3) .
C37 C38 1.394(3) .
C38 C41 1.508(4) .
C42 C42 0.957(10) 2_556
C42 Cl1 1.526(6) 2_556
C42 Cl2 1.765(5) .
C42 Cl1 1.898(5) .
Cl1 C42 1.526(6) 2_556
Cl2 C42 1.765(5) 2_556
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
C3 C1 C2 C3 1.3(4) 5_556 .
C3 C1 C2 C4 -179.6(2) 5_556 .
C1 C2 C3 C1 -1.2(3) . 5_556
C4 C2 C3 C1 179.7(2) . 5_556
C1 C2 C3 B1 177.3(2) . .
C4 C2 C3 B1 -1.8(3) . .
C1 C2 C4 C5 -31(3) . .
C3 C2 C4 C5 148(3) . .
C2 C4 C5 C6 -76(4) . .
C4 C5 C6 C7 152.9(19) . .
C4 C5 C6 C11 -24(2) . .
C11 C6 C7 C8 -0.3(3) . .
C5 C6 C7 C8 -177.6(2) . .
C6 C7 C8 C9 -0.2(3) . .
C7 C8 C9 C10 0.5(3) . .
C7 C8 C9 N1 -179.5(2) . .
C8 C9 C10 C11 -0.2(3) . .
N1 C9 C10 C11 179.8(2) . .
C9 C10 C11 C6 -0.4(4) . .
C7 C6 C11 C10 0.6(3) . .
C5 C6 C11 C10 178.0(2) . .
C8 C9 N1 C18 31.2(3) . .
C10 C9 N1 C18 -148.8(2) . .
C8 C9 N1 C12 -145.4(2) . .
C10 C9 N1 C12 34.7(3) . .
C9 N1 C12 C13 46.3(3) . .
C18 N1 C12 C13 -130.4(2) . .
C9 N1 C12 C17 -133.4(2) . .
C18 N1 C12 C17 50.0(3) . .
C17 C12 C13 C14 1.1(3) . .
N1 C12 C13 C14 -178.5(2) . .
C12 C13 C14 C15 -0.8(4) . .
C13 C14 C15 C16 -0.2(4) . .
C14 C15 C16 C17 0.9(4) . .
C15 C16 C17 C12 -0.6(4) . .
C13 C12 C17 C16 -0.4(3) . .
N1 C12 C17 C16 179.2(2) . .
C9 N1 C18 C19 47.8(3) . .
C12 N1 C18 C19 -135.6(2) . .
C9 N1 C18 C23 -133.1(2) . .
C12 N1 C18 C23 43.4(3) . .
C23 C18 C19 C20 0.4(3) . .
N1 C18 C19 C20 179.5(2) . .
C18 C19 C20 C21 -0.2(4) . .
C19 C20 C21 C22 -0.4(4) . .
C20 C21 C22 C23 0.7(4) . .
C21 C22 C23 C18 -0.5(4) . .
C19 C18 C23 C22 -0.1(3) . .
N1 C18 C23 C22 -179.2(2) . .
C1 C3 B1 C33 138.0(2) 5_556 .
C2 C3 B1 C33 -40.5(3) . .
C1 C3 B1 C24 -38.1(3) 5_556 .
C2 C3 B1 C24 143.4(2) . .
C33 B1 C24 C25 118.1(2) . .
C3 B1 C24 C25 -65.8(3) . .
C33 B1 C24 C29 -65.5(3) . .
C3 B1 C24 C29 110.6(2) . .
C29 C24 C25 C26 3.2(3) . .
B1 C24 C25 C26 179.7(2) . .
C29 C24 C25 C30 -177.5(2) . .
B1 C24 C25 C30 -1.1(3) . .
C24 C25 C26 C27 -2.2(4) . .
C30 C25 C26 C27 178.6(2) . .
C25 C26 C27 C28 -0.6(4) . .
C25 C26 C27 C31 178.7(3) . .
C26 C27 C28 C29 2.3(4) . .
C31 C27 C28 C29 -177.0(3) . .
C27 C28 C29 C24 -1.2(4) . .
C27 C28 C29 C32 -179.2(3) . .
C25 C24 C29 C28 -1.6(3) . .
B1 C24 C29 C28 -178.1(2) . .
C25 C24 C29 C32 176.4(2) . .
B1 C24 C29 C32 -0.2(3) . .
C3 B1 C33 C34 -47.0(3) . .
C24 B1 C33 C34 128.8(2) . .
C3 B1 C33 C38 135.4(2) . .
C24 B1 C33 C38 -48.8(3) . .
C38 C33 C34 C35 -0.1(3) . .
B1 C33 C34 C35 -177.8(2) . .
C38 C33 C34 C39 177.2(2) . .
B1 C33 C34 C39 -0.5(3) . .
C33 C34 C35 C36 0.1(4) . .
C39 C34 C35 C36 -177.4(2) . .
C34 C35 C36 C37 -0.1(4) . .
C34 C35 C36 C40 179.4(2) . .
C35 C36 C37 C38 0.2(4) . .
C40 C36 C37 C38 -179.3(2) . .
C36 C37 C38 C33 -0.2(3) . .
C36 C37 C38 C41 -178.0(2) . .
C34 C33 C38 C37 0.2(3) . .
B1 C33 C38 C37 177.9(2) . .
C34 C33 C38 C41 177.9(2) . .
B1 C33 C38 C41 -4.4(3) . .
Cl1 C42 Cl1 C42 -79.6(7) 2_556 2_556
Cl2 C42 Cl1 C42 57.3(3) . 2_556
Cl1 C42 Cl2 C42 88.3(8) 2_556 2_556
Cl1 C42 Cl2 C42 -44.2(5) . 2_556
