#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203614.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_7203614
loop_
_publ_author_name
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Planeix, Jean-Marc'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: generation and packing of 1-D coordination
 networks formed between dibromofluorene based tectons bearing two
 pyridines and metal halides
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              883
_journal_paper_doi               10.1039/b611733n
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C37 H22 Br2 Cl2 Co N2 O4, 3(C H Cl3)'
_chemical_formula_sum            'C40 H25 Br2 Cl11 Co N2 O4'
_chemical_formula_weight         1206.32
_chemical_name_systematic
;
?
;
_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                112.465(2)
_cell_angle_beta                 92.386(2)
_cell_angle_gamma                90.890(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0994(7)
_cell_length_b                   15.7338(13)
_cell_length_c                   17.0478(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2252.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24746
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.8040
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0742P)²+7.5065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                7266
_reflns_number_total             10127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611733n.txt
_cod_data_source_block           e459a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203614
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.42477(7) 0.22376(4) 0.47444(4) 0.01894(15) Uani 1 1 d . . .
Cl1 Cl -0.52625(15) 0.16230(9) 0.55965(9) 0.0331(3) Uani 1 1 d . . .
Cl2 Cl -0.55860(14) 0.27146(9) 0.38730(8) 0.0301(3) Uani 1 1 d . . .
N1 N -0.3139(4) 0.3408(3) 0.5541(2) 0.0190(8) Uani 1 1 d . . .
C1 C -0.2314(5) 0.3431(3) 0.6216(3) 0.0200(9) Uani 1 1 d . . .
H1 H -0.2224 0.2877 0.6312 0.024 Uiso 1 1 calc R . .
C2 C -0.1576(5) 0.4227(3) 0.6789(3) 0.0218(10) Uani 1 1 d . . .
C3 C -0.1755(6) 0.5050(3) 0.6662(3) 0.0268(11) Uani 1 1 d . . .
H3 H -0.1289 0.5609 0.7043 0.032 Uiso 1 1 calc R . .
C4 C -0.2623(6) 0.5030(4) 0.5971(3) 0.0316(12) Uani 1 1 d . . .
H4 H -0.2766 0.5577 0.5870 0.038 Uiso 1 1 calc R . .
C5 C -0.3281(5) 0.4205(3) 0.5428(3) 0.0257(10) Uani 1 1 d . . .
H5 H -0.3864 0.4200 0.4950 0.031 Uiso 1 1 calc R . .
C6 C -0.0626(5) 0.4234(3) 0.7514(3) 0.0227(10) Uani 1 1 d . . .
O1 O -0.0011(5) 0.4903(3) 0.8029(2) 0.0380(9) Uani 1 1 d . . .
O2 O -0.0538(4) 0.3380(2) 0.7518(2) 0.0248(7) Uani 1 1 d . . .
C7 C 0.0367(6) 0.3256(3) 0.8161(3) 0.0238(10) Uani 1 1 d . . .
C8 C -0.0071(6) 0.3562(4) 0.8980(3) 0.0291(11) Uani 1 1 d . . .
H8 H -0.0937 0.3905 0.9132 0.035 Uiso 1 1 calc R . .
C9 C 0.0760(5) 0.3366(4) 0.9579(3) 0.0257(10) Uani 1 1 d . . .
H9 H 0.0464 0.3576 1.0148 0.031 Uiso 1 1 calc R . .
C10 C 0.2047(5) 0.2857(3) 0.9357(3) 0.0189(9) Uani 1 1 d . . .
C11 C 0.2456(5) 0.2570(3) 0.8525(3) 0.0208(9) Uani 1 1 d . . .
H11 H 0.3320 0.2227 0.8363 0.025 Uiso 1 1 calc R . .
C12 C 0.1619(5) 0.2776(3) 0.7921(3) 0.0228(10) Uani 1 1 d . . .
H12 H 0.1914 0.2586 0.7353 0.027 Uiso 1 1 calc R . .
C13 C 0.3031(5) 0.2703(3) 1.0048(3) 0.0179(9) Uani 1 1 d . . .
C14 C 0.4020(5) 0.3567(3) 1.0465(3) 0.0184(9) Uani 1 1 d . . .
C15 C 0.3621(5) 0.4462(3) 1.0916(3) 0.0199(9) Uani 1 1 d . . .
H15 H 0.2622 0.4606 1.1029 0.024 Uiso 1 1 calc R . .
C16 C 0.4741(6) 0.5149(3) 1.1200(3) 0.0245(10) Uani 1 1 d . . .
Br1 Br 0.42186(6) 0.63704(4) 1.18492(4) 0.03412(15) Uani 1 1 d . . .
C17 C 0.6198(6) 0.4956(4) 1.1027(3) 0.0262(11) Uani 1 1 d . . .
H17 H 0.6930 0.5439 1.1212 0.031 Uiso 1 1 calc R . .
C18 C 0.6585(5) 0.4063(4) 1.0586(3) 0.0274(11) Uani 1 1 d . . .
H18 H 0.7586 0.3925 1.0475 0.033 Uiso 1 1 calc R . .
C19 C 0.5504(5) 0.3365(3) 1.0302(3) 0.0213(10) Uani 1 1 d . . .
C20 C 0.5595(5) 0.2369(3) 0.9844(3) 0.0216(10) Uani 1 1 d . . .
C21 C 0.6815(6) 0.1822(4) 0.9597(3) 0.0307(12) Uani 1 1 d . . .
H21 H 0.7780 0.2093 0.9699 0.037 Uiso 1 1 calc R . .
C22 C 0.6604(6) 0.0876(4) 0.9200(3) 0.0333(12) Uani 1 1 d . . .
H22 H 0.7423 0.0491 0.9031 0.040 Uiso 1 1 calc R . .
C23 C 0.5179(6) 0.0495(4) 0.9051(3) 0.0291(11) Uani 1 1 d . . .
C24 C 0.3948(6) 0.1019(3) 0.9290(3) 0.0239(10) Uani 1 1 d . . .
H24 H 0.2987 0.0742 0.9187 0.029 Uiso 1 1 calc R . .
Br2 Br 0.49089(8) -0.08059(4) 0.85208(4) 0.04332(17) Uani 1 1 d . . .
C25 C 0.4170(5) 0.1970(3) 0.9686(3) 0.0192(9) Uani 1 1 d . . .
C26 C 0.2110(5) 0.2434(3) 1.0663(3) 0.0172(9) Uani 1 1 d . . .
C27 C 0.0896(5) 0.1816(3) 1.0343(3) 0.0220(10) Uani 1 1 d . . .
H27 H 0.0600 0.1610 0.9757 0.026 Uiso 1 1 calc R . .
C28 C 0.0129(5) 0.1506(3) 1.0866(3) 0.0254(10) Uani 1 1 d . . .
H28 H -0.0691 0.1088 1.0646 0.030 Uiso 1 1 calc R . .
C29 C 0.0573(5) 0.1815(3) 1.1718(3) 0.0209(10) Uani 1 1 d . . .
C30 C 0.1757(5) 0.2411(3) 1.2050(3) 0.0221(10) Uani 1 1 d . . .
H30 H 0.2045 0.2614 1.2637 0.027 Uiso 1 1 calc R . .
C31 C 0.2539(5) 0.2719(3) 1.1513(3) 0.0208(9) Uani 1 1 d . . .
H31 H 0.3370 0.3126 1.1735 0.025 Uiso 1 1 calc R . .
O3 O -0.0244(4) 0.1579(2) 1.2297(2) 0.0247(7) Uani 1 1 d . . .
C32 C -0.0522(5) 0.0682(3) 1.2140(3) 0.0223(10) Uani 1 1 d . . .
O4 O -0.0100(4) 0.0047(3) 1.1552(2) 0.0337(9) Uani 1 1 d . . .
C33 C -0.1449(5) 0.0579(3) 0.2805(3) 0.0215(10) Uani 1 1 d . . .
C34 C -0.2172(5) 0.1304(3) 0.3378(3) 0.0214(10) Uani 1 1 d . . .
H34 H -0.2067 0.1895 0.3352 0.026 Uiso 1 1 calc R . .
N2 N -0.3013(4) 0.1209(3) 0.3968(2) 0.0197(8) Uani 1 1 d . . .
C35 C -0.3140(6) 0.0359(3) 0.3992(3) 0.0260(10) Uani 1 1 d . . .
H35 H -0.3717 0.0283 0.4413 0.031 Uiso 1 1 calc R . .
C36 C -0.2482(7) -0.0389(4) 0.3440(4) 0.0350(13) Uani 1 1 d . . .
H36 H -0.2612 -0.0974 0.3472 0.042 Uiso 1 1 calc R . .
C37 C -0.1610(6) -0.0283(3) 0.2824(3) 0.0288(11) Uani 1 1 d . . .
H37 H -0.1141 -0.0794 0.2429 0.035 Uiso 1 1 calc R . .
C38 C 0.8448(7) 0.7321(5) 0.4844(4) 0.0422(14) Uani 1 1 d . . .
H38 H 0.7644 0.7671 0.5200 0.051 Uiso 1 1 calc R . .
Cl3 Cl 0.7649(2) 0.64406(13) 0.39424(13) 0.0623(5) Uani 1 1 d . . .
Cl4 Cl 0.95059(19) 0.80774(12) 0.45484(12) 0.0537(4) Uani 1 1 d . . .
Cl5 Cl 0.9545(2) 0.68636(18) 0.54498(15) 0.0731(6) Uani 1 1 d . . .
C39 C 0.7299(7) 0.3942(4) 0.2619(4) 0.0408(14) Uani 1 1 d . . .
H39 H 0.7854 0.4274 0.2323 0.049 Uiso 1 1 calc R . .
Cl6 Cl 0.56235(18) 0.44770(11) 0.29096(11) 0.0494(4) Uani 1 1 d . . .
Cl7 Cl 0.6992(2) 0.27982(13) 0.19188(12) 0.0596(5) Uani 1 1 d . . .
Cl8 Cl 0.8360(2) 0.39974(14) 0.35219(12) 0.0572(5) Uani 1 1 d . . .
C40 C 0.2814(8) 0.9475(4) 0.3454(4) 0.0444(15) Uani 1 1 d . . .
H40 H 0.3757 0.9375 0.3724 0.053 Uiso 1 1 calc R . .
Cl9 Cl 0.2372(3) 0.85043(13) 0.25351(14) 0.0782(5) Uani 1 1 d . . .
Cl10 Cl 0.3030(3) 1.04517(13) 0.32120(14) 0.0782(5) Uani 1 1 d . . .
Cl11 Cl 0.1424(3) 0.9621(2) 0.41550(15) 0.0859(7) 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
N1 Co1 N2 116.89(15) . . ?
N1 Co1 Cl2 103.37(11) . . ?
N2 Co1 Cl2 105.19(11) . . ?
N1 Co1 Cl1 105.49(11) . . ?
N2 Co1 Cl1 104.02(11) . . ?
Cl2 Co1 Cl1 122.76(6) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Co1 122.0(3) . . ?
C5 N1 Co1 120.6(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 C6 122.9(4) . . ?
C3 C2 C6 119.0(4) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O1 C6 O2 124.3(4) . . ?
O1 C6 C2 124.9(5) . . ?
O2 C6 C2 110.9(4) . . ?
C6 O2 C7 118.5(4) . . ?
C12 C7 C8 122.1(4) . . ?
C12 C7 O2 117.7(4) . . ?
C8 C7 O2 120.1(4) . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C13 121.4(4) . . ?
C9 C10 C13 120.2(4) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 118.9(4) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C25 C13 C14 101.2(4) . . ?
C25 C13 C26 108.3(4) . . ?
C14 C13 C26 115.2(4) . . ?
C25 C13 C10 113.4(4) . . ?
C14 C13 C10 106.8(4) . . ?
C26 C13 C10 111.6(4) . . ?
C15 C14 C19 120.5(4) . . ?
C15 C14 C13 128.6(4) . . ?
C19 C14 C13 110.8(4) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 Br1 119.8(4) . . ?
C15 C16 Br1 118.2(4) . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 C20 131.5(4) . . ?
C14 C19 C20 108.2(4) . . ?
C21 C20 C25 120.5(5) . . ?
C21 C20 C19 130.6(5) . . ?
C25 C20 C19 108.9(4) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 122.8(5) . . ?
C24 C23 Br2 118.4(4) . . ?
C22 C23 Br2 118.8(4) . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C20 120.7(4) . . ?
C24 C25 C13 128.6(4) . . ?
C20 C25 C13 110.7(4) . . ?
C31 C26 C27 118.9(4) . . ?
C31 C26 C13 121.1(4) . . ?
C27 C26 C13 119.7(4) . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.8(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 O3 116.9(4) . . ?
C28 C29 O3 121.2(4) . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 120.5(4) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 O3 C29 119.0(4) . . ?
O4 C32 O3 125.6(4) . . ?
O4 C32 C33 123.7(4) . 1_556 ?
O3 C32 C33 110.7(4) . 1_556 ?
C37 C33 C34 119.4(4) . . ?
C37 C33 C32 117.8(4) . 1_554 ?
C34 C33 C32 122.7(4) . 1_554 ?
N2 C34 C33 122.7(4) . . ?
N2 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 N2 C35 117.4(4) . . ?
C34 N2 Co1 123.5(3) . . ?
C35 N2 Co1 118.9(3) . . ?
N2 C35 C36 123.1(5) . . ?
N2 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C37 119.1(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C33 C37 C36 118.3(5) . . ?
C33 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
Cl3 C38 Cl4 110.3(3) . . ?
Cl3 C38 Cl5 110.6(4) . . ?
Cl4 C38 Cl5 110.0(3) . . ?
Cl3 C38 H38 108.6 . . ?
Cl4 C38 H38 108.6 . . ?
Cl5 C38 H38 108.6 . . ?
Cl7 C39 Cl6 110.4(3) . . ?
Cl7 C39 Cl8 110.5(3) . . ?
Cl6 C39 Cl8 110.6(3) . . ?
Cl7 C39 H39 108.4 . . ?
Cl6 C39 H39 108.4 . . ?
Cl8 C39 H39 108.4 . . ?
Cl11 C40 Cl9 108.7(4) . . ?
Cl11 C40 Cl10 110.4(4) . . ?
Cl9 C40 Cl10 110.8(4) . . ?
Cl11 C40 H40 109.0 . . ?
Cl9 C40 H40 109.0 . . ?
Cl10 C40 H40 109.0 . . ?
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
Co1 N1 2.042(4) . ?
Co1 N2 2.044(4) . ?
Co1 Cl2 2.2323(13) . ?
Co1 Cl1 2.2484(13) . ?
N1 C1 1.335(6) . ?
N1 C5 1.348(6) . ?
C1 C2 1.399(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(7) . ?
C2 C6 1.475(7) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.194(6) . ?
C6 O2 1.349(6) . ?
O2 C7 1.418(6) . ?
C7 C12 1.366(7) . ?
C7 C8 1.370(7) . ?
C8 C9 1.376(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(6) . ?
C10 C13 1.544(6) . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C25 1.527(6) . ?
C13 C14 1.527(6) . ?
C13 C26 1.543(6) . ?
C14 C15 1.385(7) . ?
C14 C19 1.406(6) . ?
C15 C16 1.402(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(7) . ?
C16 Br1 1.895(5) . ?
C17 C18 1.376(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.465(7) . ?
C20 C21 1.394(7) . ?
C20 C25 1.402(7) . ?
C21 C22 1.386(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(7) . ?
C23 Br2 1.902(5) . ?
C24 C25 1.394(7) . ?
C24 H24 0.9500 . ?
C26 C31 1.380(6) . ?
C26 C27 1.405(6) . ?
C27 C28 1.376(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(7) . ?
C29 O3 1.414(5) . ?
C30 C31 1.400(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O3 C32 1.349(6) . ?
C32 O4 1.196(6) . ?
C32 C33 1.498(6) 1_556 ?
C33 C37 1.374(7) . ?
C33 C34 1.384(7) . ?
C33 C32 1.498(6) 1_554 ?
C34 N2 1.339(6) . ?
C34 H34 0.9500 . ?
N2 C35 1.357(6) . ?
C35 C36 1.361(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 Cl3 1.749(7) . ?
C38 Cl4 1.749(7) . ?
C38 Cl5 1.757(6) . ?
C38 H38 1.0000 . ?
C39 Cl7 1.748(7) . ?
C39 Cl6 1.750(6) . ?
C39 Cl8 1.755(6) . ?
C39 H39 1.0000 . ?
C40 Cl11 1.734(7) . ?
C40 Cl9 1.746(7) . ?
C40 Cl10 1.746(6) . ?
C40 H40 1.0000 . ?
