#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203618.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_7203618
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 Hg I2 N2 O4, C H Cl3'
_chemical_formula_sum            'C38 H23 Br2 Cl3 Hg I2 N2 O4'
_chemical_formula_weight         1292.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.741(3)
_cell_length_b                   15.790(3)
_cell_length_c                   40.525(8)
_cell_measurement_temperature    173(2)
_cell_volume                     8153(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            82893
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    7.488
_exptl_absorpt_correction_T_max  0.5214
_exptl_absorpt_correction_T_min  0.4669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                6185
_reflns_number_total             9304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611733n.txt
_cod_data_source_block           e670a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbca
_cod_database_code               7203618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Hg1 Hg 0.672409(16) 1.168270(12) -0.007463(5) 0.02883(7) Uani 1 1 d . . 1
I1 I 0.56140(3) 1.28810(2) -0.036182(10) 0.04357(12) Uani 1 1 d . . 1
I2 I 0.81470(3) 1.04711(2) -0.010628(10) 0.04152(11) Uani 1 1 d . . 1
N1 N 0.5351(3) 1.1027(2) 0.02854(10) 0.0279(10) Uani 1 1 d . . 1
C1 C 0.5448(4) 1.0216(3) 0.03819(13) 0.0322(13) Uani 1 1 d . . 1
H1 H 0.6013 0.9892 0.0296 0.039 Uiso 1 1 calc R . 1
C2 C 0.4761(4) 0.9829(3) 0.06025(13) 0.0269(12) Uani 1 1 d . . 1
H2 H 0.4858 0.9257 0.0669 0.032 Uiso 1 1 calc R . 1
C3 C 0.3927(4) 1.0306(3) 0.07229(12) 0.0246(12) Uani 1 1 d . . 1
C4 C 0.3803(4) 1.1138(3) 0.06161(13) 0.0315(13) Uani 1 1 d . . 1
H4 H 0.3231 1.1472 0.0692 0.038 Uiso 1 1 calc R . 1
C5 C 0.4532(4) 1.1469(3) 0.03973(14) 0.0364(14) Uani 1 1 d . . 1
H5 H 0.4444 1.2036 0.0324 0.044 Uiso 1 1 calc R . 1
C6 C 0.3145(4) 0.9947(3) 0.09678(13) 0.0276(12) Uani 1 1 d . . 1
O1 O 0.2385(3) 1.0311(2) 0.10607(9) 0.0353(9) Uani 1 1 d . . 1
O2 O 0.3442(2) 0.9154(2) 0.10595(8) 0.0276(8) Uani 1 1 d . . 1
C7 C 0.2816(4) 0.8672(3) 0.12795(14) 0.0251(12) Uani 1 1 d . . 1
C8 C 0.2351(3) 0.9007(3) 0.15606(12) 0.0214(11) Uani 1 1 d . . 1
H8 H 0.2413 0.9593 0.1611 0.026 Uiso 1 1 calc R . 1
C9 C 0.1790(3) 0.8463(3) 0.17682(13) 0.0236(12) Uani 1 1 d . . 1
H9 H 0.1476 0.8682 0.1963 0.028 Uiso 1 1 calc R . 1
C10 C 0.1683(3) 0.7603(3) 0.16943(12) 0.0194(11) Uani 1 1 d . . 1
C11 C 0.2196(4) 0.7291(3) 0.14153(13) 0.0269(12) Uani 1 1 d . . 1
H11 H 0.2158 0.6703 0.1368 0.032 Uiso 1 1 calc R . 1
C12 C 0.2752(4) 0.7810(3) 0.12074(13) 0.0298(13) Uani 1 1 d . . 1
H12 H 0.3088 0.7585 0.1017 0.036 Uiso 1 1 calc R . 1
C13 C 0.1131(3) 0.6994(3) 0.19330(11) 0.0168(10) Uani 1 1 d . . 1
C14 C 0.0371(3) 0.7445(3) 0.21732(13) 0.0220(12) Uani 1 1 d . . 1
C15 C -0.0509(3) 0.7919(3) 0.20988(13) 0.0247(12) Uani 1 1 d . . 1
H15 H -0.0713 0.8013 0.1876 0.030 Uiso 1 1 calc R . 1
C16 C -0.1085(4) 0.8254(3) 0.23567(15) 0.0274(13) Uani 1 1 d . . 1
Br1 Br -0.22782(4) 0.89398(4) 0.226421(18) 0.05068(19) Uani 1 1 d . . 1
C17 C -0.0814(4) 0.8110(3) 0.26856(15) 0.0325(14) Uani 1 1 d . . 1
H17 H -0.1238 0.8332 0.2858 0.039 Uiso 1 1 calc R . 1
C18 C 0.0079(4) 0.7640(3) 0.27610(14) 0.0304(13) Uani 1 1 d . . 1
H18 H 0.0282 0.7549 0.2984 0.036 Uiso 1 1 calc R . 1
C19 C 0.0669(4) 0.7304(3) 0.25020(13) 0.0226(12) Uani 1 1 d . . 1
C20 C 0.1631(4) 0.6810(3) 0.25067(13) 0.0229(12) Uani 1 1 d . . 1
C21 C 0.2246(4) 0.6519(3) 0.27702(14) 0.0285(13) Uani 1 1 d . . 1
H21 H 0.2049 0.6636 0.2992 0.034 Uiso 1 1 calc R . 1
C22 C 0.3145(4) 0.6057(3) 0.27019(14) 0.0279(13) Uani 1 1 d . . 1
H22 H 0.3575 0.5859 0.2877 0.033 Uiso 1 1 calc R . 1
C23 C 0.3414(3) 0.5887(3) 0.23775(14) 0.0269(13) Uani 1 1 d . . 1
Br2 Br 0.46282(4) 0.52067(3) 0.228955(16) 0.03962(16) Uani 1 1 d . . 1
C24 C 0.2826(4) 0.6164(3) 0.21120(14) 0.0241(12) Uani 1 1 d . . 1
H24 H 0.3028 0.6042 0.1891 0.029 Uiso 1 1 calc R . 1
C25 C 0.1928(3) 0.6629(3) 0.21816(13) 0.0201(11) Uani 1 1 d . . 1
C26 C 0.0520(3) 0.6293(3) 0.17496(12) 0.0165(10) Uani 1 1 d . . 1
C27 C 0.0547(3) 0.5452(3) 0.18508(12) 0.0218(11) Uani 1 1 d . . 1
H27 H 0.0981 0.5300 0.2032 0.026 Uiso 1 1 calc R . 1
C28 C -0.0046(4) 0.4821(3) 0.16943(13) 0.0268(12) Uani 1 1 d . . 1
H28 H -0.0017 0.4249 0.1766 0.032 Uiso 1 1 calc R . 1
C29 C -0.0673(4) 0.5057(3) 0.14319(13) 0.0251(12) Uani 1 1 d . . 1
C30 C -0.0746(4) 0.5894(3) 0.13333(13) 0.0295(13) Uani 1 1 d . . 1
H30 H -0.1208 0.6051 0.1160 0.035 Uiso 1 1 calc R . 1
C31 C -0.0139(4) 0.6502(3) 0.14894(13) 0.0261(12) Uani 1 1 d . . 1
H31 H -0.0175 0.7073 0.1417 0.031 Uiso 1 1 calc R . 1
O3 O -0.1286(2) 0.44929(19) 0.12384(8) 0.0292(8) Uani 1 1 d . . 1
C32 C -0.1290(5) 0.3638(3) 0.12720(16) 0.0393(15) Uani 1 1 d . . 1
O4 O -0.0906(5) 0.3256(3) 0.14890(13) 0.095(2) Uani 1 1 d . . 1
C33 C -0.1858(4) 0.3234(3) 0.09801(14) 0.0304(13) Uani 1 1 d . . 1
C34 C -0.2314(4) 0.3694(3) 0.07313(15) 0.0355(14) Uani 1 1 d . . 1
H34 H -0.2333 0.4295 0.0740 0.043 Uiso 1 1 calc R . 1
C35 C 0.7259(4) 1.3263(3) 0.04694(15) 0.0380(14) Uani 1 1 d . . 1
H35 H 0.6933 1.3582 0.0299 0.046 Uiso 1 1 calc R . 1
N2 N 0.7275(3) 1.2423(2) 0.04410(11) 0.0308(11) Uani 1 1 d . . 1
C36 C 0.7712(4) 1.1990(3) 0.06869(14) 0.0377(14) Uani 1 1 d . . 1
H36 H 0.7725 1.1390 0.0672 0.045 Uiso 1 1 calc R . 1
C37 C -0.1856(4) 0.2364(3) 0.09597(15) 0.0400(15) Uani 1 1 d . . 1
H37 H -0.1562 0.2030 0.1131 0.048 Uiso 1 1 calc R . 1
C38 C 0.5008(8) 0.4574(7) 0.1055(3) 0.0858(7) Uani 0.735(3) 1 d P A 1
H38 H 0.4298 0.4802 0.1112 0.103 Uiso 0.735(3) 1 calc PR A 1
Cl1 Cl 0.5516(3) 0.5132(3) 0.07283(10) 0.0858(7) Uani 0.735(3) 1 d P A 1
Cl2 Cl 0.4904(2) 0.34767(16) 0.09590(8) 0.0858(7) Uani 0.735(3) 1 d P A 1
Cl3 Cl 0.5961(3) 0.4734(2) 0.14333(10) 0.0858(7) Uani 0.735(3) 1 d P A 1
C39 C 0.517(2) 0.5123(15) 0.1315(7) 0.0613(16) Uani 0.265(3) 1 d P A 2
H39 H 0.4456 0.4858 0.1327 0.074 Uiso 0.265(3) 1 calc PR A 2
Cl4 Cl 0.4792(5) 0.6210(4) 0.13876(17) 0.0613(16) Uani 0.265(3) 1 d P A 2
Cl5 Cl 0.5303(8) 0.5180(7) 0.0829(2) 0.0613(16) Uani 0.265(3) 1 d P A 2
Cl6 Cl 0.5823(6) 0.4357(4) 0.1434(2) 0.0613(16) Uani 0.265(3) 1 d P A 2
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
_geom_angle_publ_flag
N2 Hg1 N1 84.40(13) . . ?
N2 Hg1 I1 100.64(10) . . ?
N1 Hg1 I1 100.35(10) . . ?
N2 Hg1 I2 100.78(9) . . ?
N1 Hg1 I2 102.03(10) . . ?
I1 Hg1 I2 150.275(16) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Hg1 120.0(3) . . ?
C5 N1 Hg1 121.8(3) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 C6 121.9(4) . . ?
C4 C3 C6 118.8(4) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.9(5) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 O2 125.9(5) . . ?
O1 C6 C3 124.2(5) . . ?
O2 C6 C3 109.9(4) . . ?
C6 O2 C7 120.6(4) . . ?
C8 C7 C12 121.2(5) . . ?
C8 C7 O2 123.5(4) . . ?
C12 C7 O2 115.1(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C13 120.3(4) . . ?
C9 C10 C13 121.2(4) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 119.0(5) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C25 C13 C10 110.2(3) . . ?
C25 C13 C26 112.2(3) . . ?
C10 C13 C26 112.1(4) . . ?
C25 C13 C14 100.0(4) . . ?
C10 C13 C14 113.3(4) . . ?
C26 C13 C14 108.5(3) . . ?
C15 C14 C19 120.8(4) . . ?
C15 C14 C13 128.3(5) . . ?
C19 C14 C13 110.8(4) . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 Br1 118.6(4) . . ?
C15 C16 Br1 119.5(4) . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 120.6(5) . . ?
C14 C19 C20 109.0(4) . . ?
C18 C19 C20 130.4(5) . . ?
C25 C20 C21 119.9(5) . . ?
C25 C20 C19 109.0(4) . . ?
C21 C20 C19 131.1(5) . . ?
C22 C21 C20 118.8(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 122.9(5) . . ?
C24 C23 Br2 118.0(4) . . ?
C22 C23 Br2 119.0(4) . . ?
C25 C24 C23 117.1(5) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C24 C25 C20 121.4(5) . . ?
C24 C25 C13 127.4(5) . . ?
C20 C25 C13 111.1(4) . . ?
C31 C26 C27 117.8(4) . . ?
C31 C26 C13 120.0(4) . . ?
C27 C26 C13 122.0(4) . . ?
C26 C27 C28 122.2(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 O3 124.9(4) . . ?
C30 C29 O3 113.8(4) . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 121.3(4) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C32 O3 C29 124.8(4) . . ?
O4 C32 O3 125.8(5) . . ?
O4 C32 C33 124.3(5) . . ?
O3 C32 C33 109.9(5) . . ?
C34 C33 C37 119.0(5) . . ?
C34 C33 C32 123.3(5) . . ?
C37 C33 C32 117.6(5) . . ?
C33 C34 C35 118.3(5) . 1_445 ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 1_445 . ?
N2 C35 C34 123.6(5) . 1_665 ?
N2 C35 H35 118.2 . . ?
C34 C35 H35 118.2 1_665 . ?
C36 N2 C35 117.0(5) . . ?
C36 N2 Hg1 120.3(3) . . ?
C35 N2 Hg1 122.3(4) . . ?
N2 C36 C37 123.5(5) . 1_665 ?
N2 C36 H36 118.2 . . ?
C37 C36 H36 118.2 1_665 . ?
C36 C37 C33 118.5(5) 1_445 . ?
C36 C37 H37 120.7 1_445 . ?
C33 C37 H37 120.7 . . ?
Cl1 C38 Cl2 111.0(7) . . ?
Cl1 C38 Cl3 107.6(6) . . ?
Cl2 C38 Cl3 109.9(5) . . ?
Cl1 C38 H38 109.5 . . ?
Cl2 C38 H38 109.5 . . ?
Cl3 C38 H38 109.5 . . ?
Cl6 C39 Cl4 146.5(19) . . ?
Cl6 C39 Cl5 107.6(15) . . ?
Cl4 C39 Cl5 98.2(11) . . ?
Cl6 C39 H39 98.5 . . ?
Cl4 C39 H39 98.5 . . ?
Cl5 C39 H39 98.5 . . ?
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
Hg1 N2 2.495(4) . ?
Hg1 N1 2.503(4) . ?
Hg1 I1 2.6334(5) . ?
Hg1 I2 2.6388(6) . ?
N1 C1 1.344(6) . ?
N1 C5 1.336(6) . ?
C1 C2 1.393(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 C6 1.516(7) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.188(6) . ?
C6 O2 1.359(6) . ?
O2 C7 1.418(6) . ?
C7 C8 1.388(7) . ?
C7 C12 1.395(6) . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(6) . ?
C10 C13 1.535(6) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C25 1.542(6) . ?
C13 C26 1.543(6) . ?
C13 C14 1.546(6) . ?
C14 C15 1.382(6) . ?
C14 C19 1.403(7) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(7) . ?
C16 Br1 1.904(5) . ?
C17 C18 1.392(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.454(6) . ?
C20 C25 1.400(7) . ?
C20 C21 1.401(7) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(7) . ?
C23 Br2 1.917(5) . ?
C24 C25 1.388(6) . ?
C24 H24 0.9500 . ?
C26 C31 1.388(7) . ?
C26 C27 1.391(6) . ?
C27 C28 1.402(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 O3 1.421(5) . ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O3 C32 1.357(6) . ?
C32 O4 1.173(7) . ?
C32 C33 1.527(8) . ?
C33 C34 1.372(7) . ?
C33 C37 1.376(7) . ?
C34 C35 1.373(7) 1_445 ?
C34 H34 0.9500 . ?
C35 N2 1.331(6) . ?
C35 C34 1.373(7) 1_665 ?
C35 H35 0.9500 . ?
N2 C36 1.330(6) . ?
C36 C37 1.368(7) 1_665 ?
C36 H36 0.9500 . ?
C37 C36 1.368(7) 1_445 ?
C37 H37 0.9500 . ?
C38 Cl1 1.718(11) . ?
C38 Cl2 1.781(11) . ?
C38 Cl3 1.970(13) . ?
C38 H38 1.0000 . ?
C39 Cl6 1.55(2) . ?
C39 Cl4 1.81(2) . ?
C39 Cl5 1.98(3) . ?
C39 H39 1.0000 . ?
