#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:34:07 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/90/7239092.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_7239092
loop_
_publ_author_name
'Tanaka, Kazuki'
'Aratani, Naoki'
'Kuzuhara, Daiki'
'Sakamoto, Sadaaki'
'Okujima, Tetsuo'
'Ono, Noboru'
'Uno, Hidemitsu'
'Yamada, Hiroko'
_publ_section_title
;
 A soluble bispentacenequinone precursor for creation of directly
 6,6′-linked bispentacenes and a
 tetracyanobipentacenequinodimethane
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              15310
_journal_paper_doi               10.1039/c3ra41914b
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
'3(C52 H40 Br2), 0.37(C2 Cl6), C Cl3, 1.13(C2 O2) '
_chemical_formula_sum            'C53.33 H40 Br2 Cl1.74 O0.75'
_chemical_formula_weight         914.38
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                90.00
_cell_angle_beta                 102.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.930(4)
_cell_length_b                   15.3835(14)
_cell_length_c                   18.8623(18)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.44
_cell_volume                     11859.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5587
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0994
_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)+(0.1693P)²+133.7087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3153
_reflns_number_gt                7013
_reflns_number_total             11559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41914b.txt
_cod_data_source_block           20911kab
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        11859.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239092
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2204(2) 0.4901(5) 0.1676(5) 0.040(2) Uani 1 1 d . . .
H1 H 0.2137 0.5218 0.2062 0.047 Uiso 1 1 calc R . .
H2 H 0.2140 0.4299 0.1704 0.047 Uiso 1 1 calc R . .
C2 C 0.2569(2) 0.4949(5) 0.1789(5) 0.039(2) Uani 1 1 d . . .
H3 H 0.2662 0.4372 0.1873 0.046 Uiso 1 1 calc R . .
H4 H 0.2658 0.5305 0.2211 0.046 Uiso 1 1 calc R . .
C3 C 0.2656(2) 0.5358(5) 0.1091(5) 0.041(2) Uani 1 1 d . . .
H5 H 0.2893 0.5394 0.1137 0.049 Uiso 1 1 calc R . .
C4 C 0.2493(3) 0.4821(5) 0.0443(4) 0.042(2) Uani 1 1 d . . .
H6 H 0.2607 0.4541 0.0139 0.050 Uiso 1 1 calc R . .
C5 C 0.2160(2) 0.4788(5) 0.0347(4) 0.039(2) Uani 1 1 d . . .
H7 H 0.2025 0.4501 -0.0040 0.046 Uiso 1 1 calc R . .
C6 C 0.2030(2) 0.5276(5) 0.0945(5) 0.0356(18) Uani 1 1 d . . .
H8 H 0.1791 0.5241 0.0869 0.043 Uiso 1 1 calc R . .
C7 C 0.21501(19) 0.6205(5) 0.0941(4) 0.0294(16) Uani 1 1 d . . .
C8 C 0.19672(18) 0.6940(4) 0.0896(4) 0.0248(15) Uani 1 1 d . . .
H9 H 0.1741 0.6895 0.0824 0.030 Uiso 1 1 calc R . .
C9 C 0.21171(16) 0.7786(5) 0.0956(4) 0.0227(15) Uani 1 1 d . . .
C10 C 0.19399(16) 0.8553(4) 0.0965(3) 0.0199(14) Uani 1 1 d . . .
C11 C 0.20967(16) 0.9355(5) 0.1088(3) 0.0214(14) Uani 1 1 d . . .
C12 C 0.19182(18) 1.0135(5) 0.1131(4) 0.0261(16) Uani 1 1 d . . .
H10 H 0.1692 1.0112 0.1064 0.031 Uiso 1 1 calc R . .
C13 C 0.2076(2) 1.0924(5) 0.1270(4) 0.0329(17) Uani 1 1 d . . .
C14 C 0.1924(2) 1.1793(5) 0.1320(5) 0.043(2) Uani 1 1 d . . .
H11 H 0.1685 1.1761 0.1235 0.051 Uiso 1 1 calc R . .
C15 C 0.2084(2) 1.2162(6) 0.2091(4) 0.040(2) Uani 1 1 d . . .
H12 H 0.1996 1.2736 0.2146 0.048 Uiso 1 1 calc R . .
H13 H 0.2031 1.1787 0.2462 0.048 Uiso 1 1 calc R . .
C16 C 0.2436(2) 1.2214(5) 0.2185(4) 0.039(2) Uani 1 1 d . . .
H14 H 0.2539 1.1877 0.2609 0.046 Uiso 1 1 calc R . .
H15 H 0.2504 1.2814 0.2274 0.046 Uiso 1 1 calc R . .
C17 C 0.2553(2) 1.1883(5) 0.1533(5) 0.043(2) Uani 1 1 d . . .
H16 H 0.2792 1.1915 0.1603 0.051 Uiso 1 1 calc R . .
C18 C 0.2379(3) 1.2417(6) 0.0892(5) 0.060(3) Uani 1 1 d . . .
H17 H 0.2488 1.2737 0.0603 0.072 Uiso 1 1 calc R . .
C19 C 0.2038(3) 1.2389(7) 0.0772(5) 0.066(3) Uani 1 1 d . . .
H18 H 0.1898 1.2694 0.0405 0.080 Uiso 1 1 calc R . .
C20 C 0.2425(2) 1.0961(5) 0.1373(4) 0.0340(18) Uani 1 1 d . . .
C21 C 0.26027(19) 1.0238(5) 0.1342(4) 0.0306(17) Uani 1 1 d . . .
H19 H 0.2829 1.0280 0.1417 0.037 Uiso 1 1 calc R . .
C22 C 0.24479(17) 0.9400(5) 0.1195(4) 0.0243(15) Uani 1 1 d . . .
C23 C 0.26152(17) 0.8640(5) 0.1138(4) 0.0280(16) Uani 1 1 d . . .
C24 C 0.24677(17) 0.7826(5) 0.1027(4) 0.0239(15) Uani 1 1 d . . .
C25 C 0.26456(18) 0.7033(5) 0.1030(4) 0.0274(16) Uani 1 1 d . . .
H20 H 0.2869 0.7054 0.1050 0.033 Uiso 1 1 calc R . .
C26 C 0.24959(19) 0.6259(5) 0.1005(4) 0.0323(18) Uani 1 1 d . . .
Br1 Br 0.30746(2) 0.86934(7) 0.12117(6) 0.0563(3) Uani 1 1 d . . .
C27 C 0.1208(3) 0.7417(6) 0.3757(5) 0.051(2) Uani 1 1 d . . .
H21 H 0.1156 0.7332 0.4228 0.061 Uiso 1 1 calc R . .
H22 H 0.1109 0.6946 0.3442 0.061 Uiso 1 1 calc R . .
C28 C 0.1557(2) 0.7384(6) 0.3841(4) 0.043(2) Uani 1 1 d . . .
H23 H 0.1612 0.6905 0.3556 0.052 Uiso 1 1 calc R . .
H24 H 0.1659 0.7276 0.4347 0.052 Uiso 1 1 calc R . .
C29 C 0.1692(2) 0.8228(6) 0.3598(4) 0.0388(19) Uani 1 1 d . . .
H25 H 0.1930 0.8208 0.3658 0.047 Uiso 1 1 calc R . .
C30 C 0.1584(2) 0.8975(6) 0.4031(5) 0.044(2) Uani 1 1 d . . .
H26 H 0.1728 0.9367 0.4311 0.053 Uiso 1 1 calc R . .
C31 C 0.1243(2) 0.9001(6) 0.3957(5) 0.048(2) Uani 1 1 d . . .
H27 H 0.1135 0.9405 0.4187 0.058 Uiso 1 1 calc R . .
C32 C 0.1065(2) 0.8269(6) 0.3440(5) 0.039(2) Uani 1 1 d . . .
H28 H 0.0827 0.8289 0.3386 0.047 Uiso 1 1 calc R . .
C33 C 0.1162(2) 0.8383(5) 0.2722(5) 0.0317(18) Uani 1 1 d . . .
C34 C 0.09635(19) 0.8465(5) 0.2048(5) 0.0334(18) Uani 1 1 d . . .
H29 H 0.0738 0.8495 0.2003 0.040 Uiso 1 1 calc R . .
C35 C 0.10888(17) 0.8505(5) 0.1418(4) 0.0264(16) Uani 1 1 d . . .
C36 C 0.08946(16) 0.8538(5) 0.0708(5) 0.0280(16) Uani 1 1 d . . .
C37 C 0.10236(17) 0.8549(4) 0.0078(4) 0.0255(15) Uani 1 1 d . . .
C38 C 0.08199(18) 0.8547(5) -0.0638(5) 0.0341(18) Uani 1 1 d . . .
H30 H 0.0594 0.8542 -0.0701 0.041 Uiso 1 1 calc R . .
C39 C 0.0957(2) 0.8552(5) -0.1231(4) 0.0335(18) Uani 1 1 d . . .
C40 C 0.0781(2) 0.8536(6) -0.2031(5) 0.041(2) Uani 1 1 d . . .
H31 H 0.0543 0.8521 -0.2095 0.049 Uiso 1 1 calc R . .
C41 C 0.0894(2) 0.9320(6) -0.2380(5) 0.043(2) Uani 1 1 d . . .
H32 H 0.0784 0.9333 -0.2890 0.052 Uiso 1 1 calc R . .
H33 H 0.0832 0.9840 -0.2153 0.052 Uiso 1 1 calc R . .
C42 C 0.1239(2) 0.9327(6) -0.2321(5) 0.045(2) Uani 1 1 d . . .
H34 H 0.1329 0.9869 -0.2098 0.054 Uiso 1 1 calc R . .
H35 H 0.1284 0.9298 -0.2803 0.054 Uiso 1 1 calc R . .
C43 C 0.14090(19) 0.8556(6) -0.1861(4) 0.0356(18) Uani 1 1 d . . .
H36 H 0.1647 0.8571 -0.1798 0.043 Uiso 1 1 calc R . .
C44 C 0.1256(2) 0.7733(6) -0.2270(5) 0.042(2) Uani 1 1 d . . .
H37 H 0.1374 0.7295 -0.2435 0.051 Uiso 1 1 calc R . .
C45 C 0.0912(2) 0.7736(6) -0.2358(5) 0.051(2) Uani 1 1 d . . .
H38 H 0.0778 0.7294 -0.2594 0.061 Uiso 1 1 calc R . .
C46 C 0.13064(18) 0.8565(5) -0.1149(4) 0.0292(16) Uani 1 1 d . . .
C47 C 0.15053(17) 0.8565(5) -0.0463(4) 0.0261(15) Uani 1 1 d . . .
H39 H 0.1731 0.8579 -0.0410 0.031 Uiso 1 1 calc R . .
C48 C 0.13719(17) 0.8545(4) 0.0174(4) 0.0239(15) Uani 1 1 d . . .
C49 C 0.15768(17) 0.8518(4) 0.0875(4) 0.0224(14) Uani 1 1 d . . .
C50 C 0.14445(17) 0.8490(4) 0.1488(4) 0.0234(15) Uani 1 1 d . . .
C51 C 0.16463(17) 0.8408(5) 0.2207(4) 0.0259(16) Uani 1 1 d . . .
H40 H 0.1872 0.8389 0.2267 0.031 Uiso 1 1 calc R . .
C52 C 0.15153(19) 0.8356(5) 0.2803(4) 0.0302(17) Uani 1 1 d . . .
Br2 Br 0.04379(2) 0.85118(8) 0.06151(7) 0.0617(4) Uani 1 1 d . . .
C53 C 0.0000 0.4465(7) 0.2500 0.042(3) Uani 1 2 d S . .
C54 C 0.0258(2) 0.4894(5) 0.2303(5) 0.041(2) Uani 1 1 d . . .
C55 C 0.0517(2) 0.4457(6) 0.2072(6) 0.048(2) Uani 1 1 d . . .
H41 H 0.0512 0.3854 0.2032 0.058 Uiso 1 1 calc R . .
C56 C 0.0766(2) 0.4892(6) 0.1912(5) 0.045(2) Uani 1 1 d . . .
C57 C 0.1060(2) 0.4506(6) 0.1673(6) 0.053(2) Uani 1 1 d . . .
H42 H 0.1049 0.3871 0.1634 0.063 Uiso 1 1 calc R . .
C58 C 0.1069(3) 0.4925(8) 0.0976(6) 0.066(3) Uani 1 1 d . . .
H43 H 0.1257 0.4707 0.0808 0.079 Uiso 1 1 calc R . .
H44 H 0.0874 0.4765 0.0617 0.079 Uiso 1 1 calc R . .
C59 C 0.1090(3) 0.5860(7) 0.1026(6) 0.057(3) Uani 1 1 d . . .
H45 H 0.0906 0.6113 0.0683 0.068 Uiso 1 1 calc R . .
H46 H 0.1289 0.6053 0.0895 0.068 Uiso 1 1 calc R . .
C60 C 0.1087(2) 0.6177(5) 0.1771(6) 0.048(2) Uani 1 1 d . . .
H47 H 0.1101 0.6811 0.1812 0.057 Uiso 1 1 calc R . .
C61 C 0.1384(2) 0.5710(7) 0.2270(6) 0.060(3) Uani 1 1 d . . .
H48 H 0.1557 0.6003 0.2572 0.072 Uiso 1 1 calc R . .
C62 C 0.1364(3) 0.4813(8) 0.2216(6) 0.061(3) Uani 1 1 d . . .
H49 H 0.1520 0.4438 0.2483 0.074 Uiso 1 1 calc R . .
C63 C 0.0786(2) 0.5813(5) 0.1968(5) 0.0391(19) Uani 1 1 d . . .
C64 C 0.0534(2) 0.6266(5) 0.2150(5) 0.0385(19) Uani 1 1 d . . .
H50 H 0.0542 0.6870 0.2161 0.046 Uiso 1 1 calc R . .
C65 C 0.02625(19) 0.5840(5) 0.2323(4) 0.0333(18) Uani 1 1 d . . .
C66 C 0.0000 0.6291(7) 0.2500 0.033(2) Uani 1 2 d S . .
C67 C 0.0000 0.7259(7) 0.2500 0.028(2) Uani 1 2 d S . .
C68 C 0.01284(17) 0.7717(5) 0.3149(4) 0.0269(16) Uani 1 1 d . . .
C69 C 0.0257(2) 0.7268(5) 0.3814(4) 0.0366(19) Uani 1 1 d . . .
H51 H 0.0254 0.6663 0.3821 0.044 Uiso 1 1 calc R . .
C70 C 0.0387(2) 0.7713(6) 0.4446(4) 0.040(2) Uani 1 1 d . . .
C71 C 0.0519(2) 0.7328(8) 0.5192(5) 0.058(3) Uani 1 1 d . . .
H52 H 0.0513 0.6691 0.5190 0.069 Uiso 1 1 calc R . .
C72 C 0.0856(3) 0.7678(9) 0.5472(5) 0.061(3) Uani 1 1 d . . .
H53 H 0.0940 0.7460 0.5960 0.073 Uiso 1 1 calc R . .
H54 H 0.0997 0.7466 0.5168 0.073 Uiso 1 1 calc R . .
C73 C 0.0867(3) 0.8598(10) 0.5486(5) 0.071(4) Uani 1 1 d . . .
H55 H 0.1015 0.8796 0.5192 0.085 Uiso 1 1 calc R . .
H56 H 0.0954 0.8790 0.5981 0.085 Uiso 1 1 calc R . .
C74 C 0.0526(2) 0.9022(8) 0.5199(5) 0.056(3) Uani 1 1 d . . .
H57 H 0.0532 0.9659 0.5202 0.067 Uiso 1 1 calc R . .
C75 C 0.0320(3) 0.8649(8) 0.5685(5) 0.059(3) Uani 1 1 d . . .
H58 H 0.0212 0.8995 0.5960 0.071 Uiso 1 1 calc R . .
C76 C 0.0304(3) 0.7733(11) 0.5691(5) 0.078(4) Uani 1 1 d . . .
H59 H 0.0183 0.7413 0.5956 0.094 Uiso 1 1 calc R . .
C77 C 0.03913(19) 0.8640(6) 0.4446(4) 0.0367(19) Uani 1 1 d . . .
C78 C 0.02682(17) 0.9095(5) 0.3820(4) 0.0294(17) Uani 1 1 d . . .
H60 H 0.0274 0.9700 0.3829 0.035 Uiso 1 1 calc R . .
C79 C 0.01292(16) 0.8653(5) 0.3146(4) 0.0239(15) Uani 1 1 d . . .
C80 C 0.0000 0.9077(6) 0.2500 0.021(2) Uani 1 2 d S . .
Br3 Br 0.0000 0.32154(10) 0.2500 0.0855(7) Uani 1 2 d S . .
Br4 Br 0.0000 1.03090(8) 0.2500 0.0507(4) Uani 1 2 d S . .
Cl1 Cl 0.1185(2) 0.3713(5) 0.4269(4) 0.0769(19) Uani 0.50 1 d P A -2
Cl2 Cl 0.0809(4) 0.5333(6) 0.3984(5) 0.124(4) Uani 0.50 1 d P A -2
Cl3 Cl 0.0526(2) 0.3730(7) 0.4238(6) 0.131(3) Uani 0.50 1 d P A -2
C81 C 0.0802(8) 0.427(2) 0.3902(17) 0.090(8) Uiso 0.50 1 d P A -2
Cl4 Cl 0.0587(4) 0.4962(10) 0.4185(6) 0.125(6) Uani 0.373(11) 1 d PD B -1
Cl5 Cl -0.0046(4) 0.5292(16) 0.4635(12) 0.193(10) Uani 0.373(11) 1 d PD B -1
Cl6 Cl 0.0309(6) 0.3626(13) 0.5059(14) 0.33(3) Uani 0.373(11) 1 d PD B -1
C82 C 0.0239(12) 0.454(3) 0.446(4) 0.29(6) Uiso 0.373(11) 1 d PD B -1
O1 O 0.1357(3) 0.5332(9) 0.4345(7) 0.053(3) Uiso 0.50 1 d PD B -1
O2 O 0.0936(13) 0.371(3) 0.402(2) 0.195(17) Uiso 0.50 1 d PD B -1
C84 C 0.1069(10) 0.488(3) 0.393(2) 0.134(14) Uiso 0.50 1 d PD B -1
C85 C 0.1250(17) 0.415(7) 0.421(5) 0.27(5) Uiso 0.50 1 d PD B -1
O3 O -0.0173(12) 0.576(3) 0.459(3) 0.036(12) Uiso 0.127(11) 1 d PD B -3
C83 C -0.0015(15) 0.495(3) 0.481(3) 0.016(13) Uiso 0.127(11) 1 d PD B -3
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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 C6 112.4(7) . .
C2 C1 H1 109.1 . .
C6 C1 H1 109.1 . .
C2 C1 H2 109.1 . .
C6 C1 H2 109.1 . .
H1 C1 H2 107.9 . .
C1 C2 C3 108.8(7) . .
C1 C2 H3 109.9 . .
C3 C2 H3 109.9 . .
C1 C2 H4 109.9 . .
C3 C2 H4 109.9 . .
H3 C2 H4 108.3 . .
C4 C3 C26 107.5(7) . .
C4 C3 C2 108.1(7) . .
C26 C3 C2 105.7(7) . .
C4 C3 H5 111.8 . .
C26 C3 H5 111.8 . .
C2 C3 H5 111.8 . .
C5 C4 C3 113.2(7) . .
C5 C4 H6 123.4 . .
C3 C4 H6 123.4 . .
C4 C5 C6 113.7(7) . .
C4 C5 H7 123.2 . .
C6 C5 H7 123.2 . .
C7 C6 C1 105.5(7) . .
C7 C6 C5 106.2(7) . .
C1 C6 C5 107.3(6) . .
C7 C6 H8 112.4 . .
C1 C6 H8 112.4 . .
C5 C6 H8 112.4 . .
C8 C7 C26 120.3(7) . .
C8 C7 C6 126.9(7) . .
C26 C7 C6 112.8(7) . .
C7 C8 C9 121.2(7) . .
C7 C8 H9 119.4 . .
C9 C8 H9 119.4 . .
C10 C9 C8 122.8(6) . .
C10 C9 C24 119.6(6) . .
C8 C9 C24 117.6(6) . .
C11 C10 C9 121.2(6) . .
C11 C10 C49 118.8(6) . .
C9 C10 C49 120.0(6) . .
C10 C11 C12 121.4(6) . .
C10 C11 C22 119.7(6) . .
C12 C11 C22 118.9(6) . .
C13 C12 C11 121.0(7) . .
C13 C12 H10 119.5 . .
C11 C12 H10 119.5 . .
C12 C13 C20 119.5(7) . .
C12 C13 C14 127.3(7) . .
C20 C13 C14 113.2(7) . .
C13 C14 C19 106.8(8) . .
C13 C14 C15 106.5(7) . .
C19 C14 C15 106.0(7) . .
C13 C14 H11 112.4 . .
C19 C14 H11 112.4 . .
C15 C14 H11 112.4 . .
C16 C15 C14 110.3(7) . .
C16 C15 H12 109.6 . .
C14 C15 H12 109.6 . .
C16 C15 H13 109.6 . .
C14 C15 H13 109.6 . .
H12 C15 H13 108.1 . .
C15 C16 C17 112.9(7) . .
C15 C16 H14 109.0 . .
C17 C16 H14 109.0 . .
C15 C16 H15 109.0 . .
C17 C16 H15 109.0 . .
H14 C16 H15 107.8 . .
C18 C17 C16 106.2(8) . .
C18 C17 C20 105.2(7) . .
C16 C17 C20 108.0(7) . .
C18 C17 H16 112.3 . .
C16 C17 H16 112.3 . .
C20 C17 H16 112.3 . .
C19 C18 C17 114.2(8) . .
C19 C18 H17 122.9 . .
C17 C18 H17 122.9 . .
C18 C19 C14 111.8(9) . .
C18 C19 H18 124.1 . .
C14 C19 H18 124.1 . .
C21 C20 C13 121.3(7) . .
C21 C20 C17 127.0(8) . .
C13 C20 C17 111.7(8) . .
C20 C21 C22 121.1(7) . .
C20 C21 H19 119.5 . .
C22 C21 H19 119.5 . .
C23 C22 C21 123.9(7) . .
C23 C22 C11 117.9(6) . .
C21 C22 C11 118.1(7) . .
C22 C23 C24 123.9(6) . .
C22 C23 Br1 118.8(6) . .
C24 C23 Br1 117.4(6) . .
C23 C24 C25 123.6(6) . .
C23 C24 C9 117.5(6) . .
C25 C24 C9 118.8(7) . .
C26 C25 C24 121.2(7) . .
C26 C25 H20 119.4 . .
C24 C25 H20 119.4 . .
C25 C26 C7 120.8(7) . .
C25 C26 C3 127.4(7) . .
C7 C26 C3 111.7(7) . .
C28 C27 C32 112.3(8) . .
C28 C27 H21 109.2 . .
C32 C27 H21 109.2 . .
C28 C27 H22 109.2 . .
C32 C27 H22 109.2 . .
H21 C27 H22 107.9 . .
C27 C28 C29 112.0(8) . .
C27 C28 H23 109.2 . .
C29 C28 H23 109.2 . .
C27 C28 H24 109.2 . .
C29 C28 H24 109.2 . .
H23 C28 H24 107.9 . .
C28 C29 C52 105.8(7) . .
C28 C29 C30 107.6(7) . .
C52 C29 C30 106.8(7) . .
C28 C29 H25 112.1 . .
C52 C29 H25 112.1 . .
C30 C29 H25 112.1 . .
C31 C30 C29 112.5(8) . .
C31 C30 H26 123.7 . .
C29 C30 H26 123.7 . .
C30 C31 C32 111.9(8) . .
C30 C31 H27 124.0 . .
C32 C31 H27 124.0 . .
C33 C32 C27 107.1(7) . .
C33 C32 C31 106.8(7) . .
C27 C32 C31 106.7(8) . .
C33 C32 H28 112.0 . .
C27 C32 H28 112.0 . .
C31 C32 H28 112.0 . .
C34 C33 C52 119.7(7) . .
C34 C33 C32 128.3(7) . .
C52 C33 C32 112.0(7) . .
C33 C34 C35 121.9(7) . .
C33 C34 H29 119.0 . .
C35 C34 H29 119.0 . .
C36 C35 C34 124.2(7) . .
C36 C35 C50 116.5(7) . .
C34 C35 C50 119.3(7) . .
C35 C36 C37 123.6(6) . .
C35 C36 Br2 116.6(6) . .
C37 C36 Br2 119.7(5) . .
C36 C37 C38 122.4(7) . .
C36 C37 C48 117.8(6) . .
C38 C37 C48 119.8(7) . .
C39 C38 C37 120.1(7) . .
C39 C38 H30 119.9 . .
C37 C38 H30 119.9 . .
C38 C39 C46 121.0(7) . .
C38 C39 C40 127.6(8) . .
C46 C39 C40 111.4(7) . .
C41 C40 C39 106.9(7) . .
C41 C40 C45 106.9(8) . .
C39 C40 C45 105.9(7) . .
C41 C40 H31 112.3 . .
C39 C40 H31 112.3 . .
C45 C40 H31 112.3 . .
C42 C41 C40 112.8(7) . .
C42 C41 H32 109.0 . .
C40 C41 H32 109.0 . .
C42 C41 H33 109.0 . .
C40 C41 H33 109.0 . .
H32 C41 H33 107.8 . .
C41 C42 C43 111.7(8) . .
C41 C42 H34 109.3 . .
C43 C42 H34 109.3 . .
C41 C42 H35 109.3 . .
C43 C42 H35 109.3 . .
H34 C42 H35 107.9 . .
C46 C43 C42 107.9(7) . .
C46 C43 C44 106.5(7) . .
C42 C43 C44 105.1(6) . .
C46 C43 H36 112.3 . .
C42 C43 H36 112.3 . .
C44 C43 H36 112.3 . .
C45 C44 C43 110.9(8) . .
C45 C44 H37 124.6 . .
C43 C44 H37 124.6 . .
C44 C45 C40 113.8(8) . .
C44 C45 H38 123.1 . .
C40 C45 H38 123.1 . .
C47 C46 C39 119.4(7) . .
C47 C46 C43 127.5(7) . .
C39 C46 C43 113.1(7) . .
C46 C47 C48 121.3(7) . .
C46 C47 H39 119.3 . .
C48 C47 H39 119.3 . .
C49 C48 C37 120.6(7) . .
C49 C48 C47 121.1(6) . .
C37 C48 C47 118.2(6) . .
C50 C49 C48 120.6(6) . .
C50 C49 C10 119.5(6) . .
C48 C49 C10 119.9(6) . .
C49 C50 C51 121.9(6) . .
C49 C50 C35 120.8(7) . .
C51 C50 C35 117.3(6) . .
C52 C51 C50 121.7(7) . .
C52 C51 H40 119.2 . .
C50 C51 H40 119.2 . .
C51 C52 C33 120.1(7) . .
C51 C52 C29 128.4(7) . .
C33 C52 C29 111.4(7) . .
C54 C53 C54 123.1(10) . 2
C54 C53 Br3 118.4(5) . .
C54 C53 Br3 118.4(5) 2 .
C53 C54 C55 123.4(8) . .
C53 C54 C65 118.4(8) . .
C55 C54 C65 118.1(8) . .
C56 C55 C54 121.6(8) . .
C56 C55 H41 119.2 . .
C54 C55 H41 119.2 . .
C55 C56 C63 121.2(9) . .
C55 C56 C57 126.9(8) . .
C63 C56 C57 111.9(8) . .
C58 C57 C62 106.3(9) . .
C58 C57 C56 106.2(8) . .
C62 C57 C56 106.9(8) . .
C58 C57 H42 112.3 . .
C62 C57 H42 112.3 . .
C56 C57 H42 112.3 . .
C59 C58 C57 112.9(9) . .
C59 C58 H43 109.0 . .
C57 C58 H43 109.0 . .
C59 C58 H44 109.0 . .
C57 C58 H44 109.0 . .
H43 C58 H44 107.8 . .
C58 C59 C60 112.1(9) . .
C58 C59 H45 109.2 . .
C60 C59 H45 109.2 . .
C58 C59 H46 109.2 . .
C60 C59 H46 109.2 . .
H45 C59 H46 107.9 . .
C59 C60 C63 107.1(8) . .
C59 C60 C61 104.3(8) . .
C63 C60 C61 106.4(8) . .
C59 C60 H47 112.8 . .
C63 C60 H47 112.8 . .
C61 C60 H47 112.8 . .
C62 C61 C60 112.8(9) . .
C62 C61 H48 123.6 . .
C60 C61 H48 123.6 . .
C61 C62 C57 112.8(9) . .
C61 C62 H49 123.6 . .
C57 C62 H49 123.6 . .
C64 C63 C56 119.4(8) . .
C64 C63 C60 127.6(8) . .
C56 C63 C60 112.9(8) . .
C63 C64 C65 121.8(8) . .
C63 C64 H50 119.1 . .
C65 C64 H50 119.1 . .
C66 C65 C64 122.7(8) . .
C66 C65 C54 119.6(8) . .
C64 C65 C54 117.7(7) . .
C65 C66 C65 120.7(10) . 2
C65 C66 C67 119.6(5) . .
C65 C66 C67 119.6(5) 2 .
C68 C67 C68 120.0(9) 2 .
C68 C67 C66 120.0(5) 2 .
C68 C67 C66 120.0(5) . .
C67 C68 C69 121.1(7) . .
C67 C68 C79 119.8(7) . .
C69 C68 C79 119.1(7) . .
C70 C69 C68 121.2(7) . .
C70 C69 H51 119.4 . .
C68 C69 H51 119.4 . .
C69 C70 C77 120.1(7) . .
C69 C70 C71 127.0(9) . .
C77 C70 C71 112.9(8) . .
C72 C71 C70 108.0(9) . .
C72 C71 C76 105.6(9) . .
C70 C71 C76 105.2(8) . .
C72 C71 H52 112.5 . .
C70 C71 H52 112.5 . .
C76 C71 H52 112.5 . .
C73 C72 C71 113.0(10) . .
C73 C72 H53 109.0 . .
C71 C72 H53 109.0 . .
C73 C72 H54 109.0 . .
C71 C72 H54 109.0 . .
H53 C72 H54 107.8 . .
C72 C73 C74 112.9(10) . .
C72 C73 H55 109.0 . .
C74 C73 H55 109.0 . .
C72 C73 H56 109.0 . .
C74 C73 H56 109.0 . .
H55 C73 H56 107.8 . .
C75 C74 C77 106.1(8) . .
C75 C74 C73 103.6(9) . .
C77 C74 C73 106.4(8) . .
C75 C74 H57 113.3 . .
C77 C74 H57 113.3 . .
C73 C74 H57 113.3 . .
C76 C75 C74 115.0(10) . .
C76 C75 H58 122.5 . .
C74 C75 H58 122.5 . .
C75 C76 C71 110.9(10) . .
C75 C76 H59 124.6 . .
C71 C76 H59 124.6 . .
C78 C77 C70 120.5(7) . .
C78 C77 C74 126.6(8) . .
C70 C77 C74 112.8(8) . .
C77 C78 C79 121.2(7) . .
C77 C78 H60 119.4 . .
C79 C78 H60 119.4 . .
C80 C79 C68 118.4(7) . .
C80 C79 C78 123.7(7) . .
C68 C79 C78 117.9(7) . .
C79 C80 C79 123.6(9) 2 .
C79 C80 Br4 118.2(4) 2 .
C79 C80 Br4 118.2(4) . .
Cl3 C81 Cl2 117(2) . .
Cl3 C81 Cl1 104.5(19) . .
Cl2 C81 Cl1 116.0(19) . .
C82 Cl4 C84 154.3(19) . .
Cl5 C82 Cl4 117(2) . .
Cl5 C82 Cl6 115(2) . .
Cl4 C82 Cl6 116(2) . .
C85 O2 C84 47(5) . .
O1 C84 C85 82(4) . .
O1 C84 O2 129(4) . .
C85 C84 O2 50(2) . .
O1 C84 Cl4 123(3) . .
C85 C84 Cl4 115(4) . .
O2 C84 Cl4 74(2) . .
O2 C85 C84 84(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.496(12) .
C1 C6 1.522(12) .
C1 H1 0.9700 .
C1 H2 0.9700 .
C2 C3 1.575(12) .
C2 H3 0.9700 .
C2 H4 0.9700 .
C3 C4 1.506(13) .
C3 C26 1.533(10) .
C3 H5 0.9800 .
C4 C5 1.367(13) .
C4 H6 0.9300 .
C5 C6 1.553(11) .
C5 H7 0.9300 .
C6 C7 1.516(11) .
C6 H8 0.9800 .
C7 C8 1.358(10) .
C7 C26 1.431(11) .
C8 C9 1.439(10) .
C8 H9 0.9300 .
C9 C10 1.397(10) .
C9 C24 1.447(10) .
C10 C11 1.393(10) .
C10 C49 1.495(9) .
C11 C12 1.426(10) .
C11 C22 1.443(10) .
C12 C13 1.379(10) .
C12 H10 0.9300 .
C13 C20 1.433(12) .
C13 C14 1.493(12) .
C14 C19 1.537(14) .
C14 C15 1.565(11) .
C14 H11 0.9800 .
C15 C16 1.451(12) .
C15 H12 0.9700 .
C15 H13 0.9700 .
C16 C17 1.512(12) .
C16 H14 0.9700 .
C16 H15 0.9700 .
C17 C18 1.508(15) .
C17 C20 1.523(11) .
C17 H16 0.9800 .
C18 C19 1.394(17) .
C18 H17 0.9300 .
C19 H18 0.9300 .
C20 C21 1.347(12) .
C21 C22 1.442(10) .
C21 H19 0.9300 .
C22 C23 1.381(11) .
C23 C24 1.391(11) .
C23 Br1 1.901(7) .
C24 C25 1.429(10) .
C25 C26 1.343(11) .
C25 H20 0.9300 .
C27 C28 1.436(13) .
C27 C32 1.510(14) .
C27 H21 0.9700 .
C27 H22 0.9700 .
C28 C29 1.527(12) .
C28 H23 0.9700 .
C28 H24 0.9700 .
C29 C52 1.529(11) .
C29 C30 1.536(12) .
C29 H25 0.9800 .
C30 C31 1.407(13) .
C30 H26 0.9300 .
C31 C32 1.564(13) .
C31 H27 0.9300 .
C32 C33 1.509(12) .
C32 H28 0.9800 .
C33 C34 1.360(12) .
C33 C52 1.457(11) .
C34 C35 1.403(11) .
C34 H29 0.9300 .
C35 C36 1.405(11) .
C35 C50 1.468(10) .
C36 C37 1.410(11) .
C36 Br2 1.884(7) .
C37 C38 1.428(11) .
C37 C48 1.431(10) .
C38 C39 1.369(12) .
C38 H30 0.9300 .
C39 C46 1.437(11) .
C39 C40 1.524(11) .
C40 C41 1.502(12) .
C40 C45 1.533(14) .
C40 H31 0.9800 .
C41 C42 1.426(13) .
C41 H32 0.9700 .
C41 H33 0.9700 .
C42 C43 1.546(12) .
C42 H34 0.9700 .
C42 H35 0.9700 .
C43 C46 1.500(11) .
C43 C44 1.546(12) .
C43 H36 0.9800 .
C44 C45 1.412(13) .
C44 H37 0.9300 .
C45 H38 0.9300 .
C46 C47 1.374(10) .
C47 C48 1.433(11) .
C47 H39 0.9300 .
C48 C49 1.408(10) .
C49 C50 1.390(10) .
C50 C51 1.435(10) .
C51 C52 1.359(11) .
C51 H40 0.9300 .
C53 C54 1.385(10) .
C53 C54 1.385(10) 2
C53 Br3 1.923(11) .
C54 C55 1.427(13) .
C54 C65 1.456(11) .
C55 C56 1.331(13) .
C55 H41 0.9300 .
C56 C63 1.423(12) .
C56 C57 1.524(13) .
C57 C58 1.473(16) .
C57 C62 1.519(15) .
C57 H42 0.9800 .
C58 C59 1.444(16) .
C58 H43 0.9700 .
C58 H44 0.9700 .
C59 C60 1.489(15) .
C59 H45 0.9700 .
C59 H46 0.9700 .
C60 C63 1.504(13) .
C60 C61 1.558(15) .
C60 H47 0.9800 .
C61 C62 1.386(16) .
C61 H48 0.9300 .
C62 H49 0.9300 .
C63 C64 1.371(12) .
C64 C65 1.414(12) .
C64 H50 0.9300 .
C65 C66 1.403(10) .
C66 C65 1.403(10) 2
C66 C67 1.489(15) .
C67 C68 1.411(9) 2
C67 C68 1.411(9) .
C68 C69 1.429(11) .
C68 C79 1.440(10) .
C69 C70 1.376(12) .
C69 H51 0.9300 .
C70 C77 1.426(13) .
C70 C71 1.514(12) .
C71 C72 1.493(15) .
C71 C76 1.570(17) .
C71 H52 0.9800 .
C72 C73 1.416(17) .
C72 H53 0.9700 .
C72 H54 0.9700 .
C73 C74 1.555(15) .
C73 H55 0.9700 .
C73 H56 0.9700 .
C74 C75 1.504(16) .
C74 C77 1.523(11) .
C74 H57 0.9800 .
C75 C76 1.410(19) .
C75 H58 0.9300 .
C76 H59 0.9300 .
C77 C78 1.372(12) .
C78 C79 1.445(10) .
C78 H60 0.9300 .
C79 C80 1.381(9) .
C80 C79 1.381(9) 2
C80 Br4 1.895(9) .
Cl1 C81 1.81(4) .
Cl2 C81 1.64(4) .
Cl3 C81 1.66(3) .
Cl4 C82 1.78(3) .
Cl4 C84 2.19(5) .
Cl5 C82 1.75(3) .
Cl6 C82 1.78(3) .
O1 C84 1.46(3) .
O2 C85 1.45(3) .
O2 C84 1.89(6) .
C84 C85 1.39(11) .
O3 C83 1.44(3) .
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
C6 C1 C2 C3 -1.6(9) . .
C1 C2 C3 C4 -55.7(8) . .
C1 C2 C3 C26 59.1(9) . .
C26 C3 C4 C5 -54.5(9) . .
C2 C3 C4 C5 59.1(9) . .
C3 C4 C5 C6 -2.5(10) . .
C2 C1 C6 C7 -57.5(8) . .
C2 C1 C6 C5 55.5(9) . .
C4 C5 C6 C7 57.1(9) . .
C4 C5 C6 C1 -55.4(9) . .
C1 C6 C7 C8 -118.1(8) . .
C5 C6 C7 C8 128.1(8) . .
C1 C6 C7 C26 60.9(8) . .
C5 C6 C7 C26 -52.8(9) . .
C26 C7 C8 C9 -4.0(11) . .
C6 C7 C8 C9 174.9(7) . .
C7 C8 C9 C10 -175.2(7) . .
C7 C8 C9 C24 3.4(10) . .
C8 C9 C10 C11 174.3(6) . .
C24 C9 C10 C11 -4.2(10) . .
C8 C9 C10 C49 -2.9(10) . .
C24 C9 C10 C49 178.6(6) . .
C9 C10 C11 C12 -177.1(6) . .
C49 C10 C11 C12 0.2(10) . .
C9 C10 C11 C22 1.2(10) . .
C49 C10 C11 C22 178.5(6) . .
C10 C11 C12 C13 178.5(7) . .
C22 C11 C12 C13 0.1(10) . .
C11 C12 C13 C20 0.0(11) . .
C11 C12 C13 C14 179.1(7) . .
C12 C13 C14 C19 -124.5(9) . .
C20 C13 C14 C19 54.7(9) . .
C12 C13 C14 C15 122.7(9) . .
C20 C13 C14 C15 -58.2(9) . .
C13 C14 C15 C16 57.8(9) . .
C19 C14 C15 C16 -55.7(10) . .
C14 C15 C16 C17 -1.4(10) . .
C15 C16 C17 C18 57.4(9) . .
C15 C16 C17 C20 -55.0(10) . .
C16 C17 C18 C19 -56.8(10) . .
C20 C17 C18 C19 57.6(11) . .
C17 C18 C19 C14 -1.4(12) . .
C13 C14 C19 C18 -55.3(10) . .
C15 C14 C19 C18 57.9(11) . .
C12 C13 C20 C21 -0.5(12) . .
C14 C13 C20 C21 -179.7(7) . .
C12 C13 C20 C17 -179.0(7) . .
C14 C13 C20 C17 1.8(10) . .
C18 C17 C20 C21 124.1(10) . .
C16 C17 C20 C21 -122.7(9) . .
C18 C17 C20 C13 -57.4(9) . .
C16 C17 C20 C13 55.7(10) . .
C13 C20 C21 C22 0.8(11) . .
C17 C20 C21 C22 179.1(7) . .
C20 C21 C22 C23 178.2(7) . .
C20 C21 C22 C11 -0.6(10) . .
C10 C11 C22 C23 2.9(10) . .
C12 C11 C22 C23 -178.8(6) . .
C10 C11 C22 C21 -178.2(6) . .
C12 C11 C22 C21 0.2(9) . .
C21 C22 C23 C24 177.1(7) . .
C11 C22 C23 C24 -4.1(10) . .
C21 C22 C23 Br1 -3.0(10) . .
C11 C22 C23 Br1 175.9(5) . .
C22 C23 C24 C25 -174.5(7) . .
Br1 C23 C24 C25 5.6(9) . .
C22 C23 C24 C9 1.1(10) . .
Br1 C23 C24 C9 -178.8(5) . .
C10 C9 C24 C23 3.1(9) . .
C8 C9 C24 C23 -175.5(6) . .
C10 C9 C24 C25 178.9(6) . .
C8 C9 C24 C25 0.3(9) . .
C23 C24 C25 C26 172.2(7) . .
C9 C24 C25 C26 -3.3(10) . .
C24 C25 C26 C7 2.9(11) . .
C24 C25 C26 C3 -172.5(7) . .
C8 C7 C26 C25 0.9(11) . .
C6 C7 C26 C25 -178.2(7) . .
C8 C7 C26 C3 176.9(7) . .
C6 C7 C26 C3 -2.2(9) . .
C4 C3 C26 C25 -127.1(9) . .
C2 C3 C26 C25 117.7(9) . .
C4 C3 C26 C7 57.3(9) . .
C2 C3 C26 C7 -58.0(9) . .
C32 C27 C28 C29 0.9(10) . .
C27 C28 C29 C52 -58.0(9) . .
C27 C28 C29 C30 55.9(9) . .
C28 C29 C30 C31 -55.4(10) . .
C52 C29 C30 C31 57.8(10) . .
C29 C30 C31 C32 -1.0(11) . .
C28 C27 C32 C33 57.1(10) . .
C28 C27 C32 C31 -57.0(9) . .
C30 C31 C32 C33 -56.7(10) . .
C30 C31 C32 C27 57.5(9) . .
C27 C32 C33 C34 120.0(9) . .
C31 C32 C33 C34 -126.1(9) . .
C27 C32 C33 C52 -57.1(9) . .
C31 C32 C33 C52 56.9(9) . .
C52 C33 C34 C35 1.5(11) . .
C32 C33 C34 C35 -175.4(7) . .
C33 C34 C35 C36 176.0(7) . .
C33 C34 C35 C50 -2.2(11) . .
C34 C35 C36 C37 -177.8(7) . .
C50 C35 C36 C37 0.5(10) . .
C34 C35 C36 Br2 -0.7(10) . .
C50 C35 C36 Br2 177.6(5) . .
C35 C36 C37 C38 177.4(7) . .
Br2 C36 C37 C38 0.4(10) . .
C35 C36 C37 C48 -1.3(11) . .
Br2 C36 C37 C48 -178.3(5) . .
C36 C37 C38 C39 -179.5(7) . .
C48 C37 C38 C39 -0.8(11) . .
C37 C38 C39 C46 -0.5(12) . .
C37 C38 C39 C40 178.9(7) . .
C38 C39 C40 C41 123.5(9) . .
C46 C39 C40 C41 -57.1(9) . .
C38 C39 C40 C45 -122.8(9) . .
C46 C39 C40 C45 56.6(9) . .
C39 C40 C41 C42 59.4(10) . .
C45 C40 C41 C42 -53.6(9) . .
C40 C41 C42 C43 -4.2(11) . .
C41 C42 C43 C46 -53.0(9) . .
C41 C42 C43 C44 60.3(9) . .
C46 C43 C44 C45 57.3(9) . .
C42 C43 C44 C45 -57.0(9) . .
C43 C44 C45 C40 -0.3(11) . .
C41 C40 C45 C44 57.0(10) . .
C39 C40 C45 C44 -56.7(10) . .
C38 C39 C46 C47 0.6(12) . .
C40 C39 C46 C47 -178.9(7) . .
C38 C39 C46 C43 179.2(7) . .
C40 C39 C46 C43 -0.3(10) . .
C42 C43 C46 C47 -126.4(8) . .
C44 C43 C46 C47 121.2(8) . .
C42 C43 C46 C39 55.2(9) . .
C44 C43 C46 C39 -57.2(9) . .
C39 C46 C47 C48 0.5(11) . .
C43 C46 C47 C48 -177.8(7) . .
C36 C37 C48 C49 0.8(10) . .
C38 C37 C48 C49 -177.9(6) . .
C36 C37 C48 C47 -179.4(6) . .
C38 C37 C48 C47 1.9(10) . .
C46 C47 C48 C49 178.1(7) . .
C46 C47 C48 C37 -1.7(10) . .
C37 C48 C49 C50 0.4(10) . .
C47 C48 C49 C50 -179.4(6) . .
C37 C48 C49 C10 -177.4(6) . .
C47 C48 C49 C10 2.8(10) . .
C11 C10 C49 C50 -83.5(8) . .
C9 C10 C49 C50 93.8(8) . .
C11 C10 C49 C48 94.3(8) . .
C9 C10 C49 C48 -88.4(8) . .
C48 C49 C50 C51 176.0(6) . .
C10 C49 C50 C51 -6.2(10) . .
C48 C49 C50 C35 -1.2(10) . .
C10 C49 C50 C35 176.6(6) . .
C36 C35 C50 C49 0.8(10) . .
C34 C35 C50 C49 179.2(7) . .
C36 C35 C50 C51 -176.6(6) . .
C34 C35 C50 C51 1.8(10) . .
C49 C50 C51 C52 -178.1(7) . .
C35 C50 C51 C52 -0.8(10) . .
C50 C51 C52 C33 0.0(11) . .
C50 C51 C52 C29 177.1(7) . .
C34 C33 C52 C51 -0.3(11) . .
C32 C33 C52 C51 177.0(7) . .
C34 C33 C52 C29 -177.9(7) . .
C32 C33 C52 C29 -0.5(9) . .
C28 C29 C52 C51 -119.8(9) . .
C30 C29 C52 C51 125.8(8) . .
C28 C29 C52 C33 57.5(8) . .
C30 C29 C52 C33 -57.0(8) . .
C54 C53 C54 C55 -177.5(11) 2 .
Br3 C53 C54 C55 2.5(11) . .
C54 C53 C54 C65 1.8(6) 2 .
Br3 C53 C54 C65 -178.2(6) . .
C53 C54 C55 C56 -177.5(8) . .
C65 C54 C55 C56 3.3(15) . .
C54 C55 C56 C63 0.2(16) . .
C54 C55 C56 C57 178.9(10) . .
C55 C56 C57 C58 124.3(11) . .
C63 C56 C57 C58 -57.0(11) . .
C55 C56 C57 C62 -122.5(11) . .
C63 C56 C57 C62 56.3(11) . .
C62 C57 C58 C59 -56.3(12) . .
C56 C57 C58 C59 57.4(12) . .
C57 C58 C59 C60 -1.5(14) . .
C58 C59 C60 C63 -55.2(11) . .
C58 C59 C60 C61 57.3(11) . .
C59 C60 C61 C62 -57.7(11) . .
C63 C60 C61 C62 55.4(11) . .
C60 C61 C62 C57 1.0(13) . .
C58 C57 C62 C61 56.3(12) . .
C56 C57 C62 C61 -56.9(11) . .
C55 C56 C63 C64 -3.6(14) . .
C57 C56 C63 C64 177.5(8) . .
C55 C56 C63 C60 179.5(9) . .
C57 C56 C63 C60 0.6(12) . .
C59 C60 C63 C64 -121.0(10) . .
C61 C60 C63 C64 127.8(10) . .
C59 C60 C63 C56 55.5(10) . .
C61 C60 C63 C56 -55.6(10) . .
C56 C63 C64 C65 3.4(13) . .
C60 C63 C64 C65 179.8(9) . .
C63 C64 C65 C66 -179.0(7) . .
C63 C64 C65 C54 0.0(13) . .
C53 C54 C65 C66 -3.6(11) . .
C55 C54 C65 C66 175.7(7) . .
C53 C54 C65 C64 177.3(7) . .
C55 C54 C65 C64 -3.4(13) . .
C64 C65 C66 C65 -179.2(9) . 2
C54 C65 C66 C65 1.8(6) . 2
C64 C65 C66 C67 0.8(9) . .
C54 C65 C66 C67 -178.2(6) . .
C65 C66 C67 C68 87.1(5) . 2
C65 C66 C67 C68 -92.9(5) 2 2
C65 C66 C67 C68 -92.9(5) . .
C65 C66 C67 C68 87.1(5) 2 .
C68 C67 C68 C69 179.5(8) 2 .
C66 C67 C68 C69 -0.5(8) . .
C68 C67 C68 C79 -0.3(4) 2 .
C66 C67 C68 C79 179.7(4) . .
C67 C68 C69 C70 179.1(7) . .
C79 C68 C69 C70 -1.2(12) . .
C68 C69 C70 C77 0.6(13) . .
C68 C69 C70 C71 177.5(8) . .
C69 C70 C71 C72 127.1(11) . .
C77 C70 C71 C72 -55.8(11) . .
C69 C70 C71 C76 -120.5(11) . .
C77 C70 C71 C76 56.6(11) . .
C70 C71 C72 C73 55.9(12) . .
C76 C71 C72 C73 -56.2(11) . .
C71 C72 C73 C74 -0.6(12) . .
C72 C73 C74 C75 57.4(10) . .
C72 C73 C74 C77 -54.2(11) . .
C77 C74 C75 C76 54.8(12) . .
C73 C74 C75 C76 -57.1(11) . .
C74 C75 C76 C71 1.7(12) . .
C72 C71 C76 C75 56.5(11) . .
C70 C71 C76 C75 -57.6(11) . .
C69 C70 C77 C78 -0.2(13) . .
C71 C70 C77 C78 -177.5(8) . .
C69 C70 C77 C74 176.8(8) . .
C71 C70 C77 C74 -0.5(11) . .
C75 C74 C77 C78 121.1(10) . .
C73 C74 C77 C78 -129.1(10) . .
C75 C74 C77 C70 -55.7(11) . .
C73 C74 C77 C70 54.2(11) . .
C70 C77 C78 C79 0.4(11) . .
C74 C77 C78 C79 -176.2(8) . .
C67 C68 C79 C80 0.5(9) . .
C69 C68 C79 C80 -179.2(6) . .
C67 C68 C79 C78 -179.0(5) . .
C69 C68 C79 C78 1.3(10) . .
C77 C78 C79 C80 179.6(6) . .
C77 C78 C79 C68 -0.9(10) . .
C68 C79 C80 C79 -0.3(4) . 2
C78 C79 C80 C79 179.2(7) . 2
C68 C79 C80 Br4 179.7(4) . .
C78 C79 C80 Br4 -0.8(7) . .
C84 Cl4 C82 Cl5 171(3) . .
C84 Cl4 C82 Cl6 30(10) . .
C85 O2 C84 O1 -24(6) . .
C85 O2 C84 Cl4 -144(6) . .
C82 Cl4 C84 O1 -117(7) . .
C82 Cl4 C84 C85 -20(8) . .
C82 Cl4 C84 O2 10(7) . .
O1 C84 C85 O2 162(5) . .
Cl4 C84 C85 O2 39(6) . .
