#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203615.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_7203615
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 Hg N2 O4, 3(C H Cl3)'
_chemical_formula_sum            'C40 H25 Br2 Cl11 Hg N2 O4'
_chemical_formula_weight         1347.98
_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                113.92(3)
_cell_angle_beta                 91.97(3)
_cell_angle_gamma                91.79(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0953(18)
_cell_length_b                   15.939(3)
_cell_length_c                   17.300(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2288.4(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35088
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    5.795
_exptl_absorpt_correction_T_max  0.7225
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         13400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+3.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                10763
_reflns_number_total             13400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611733n.txt
_cod_data_source_block           e446a
_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               7203615
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
Hg1 Hg 0.04631(2) 0.226620(12) 0.477061(11) 0.02535(7) Uani 1 1 d . . .
Cl1 Cl -0.03298(17) 0.14907(11) 0.56261(10) 0.0428(3) Uani 1 1 d . . .
Cl2 Cl -0.06328(17) 0.29079(10) 0.38766(9) 0.0398(3) Uani 1 1 d . . .
N1 N 0.1874(4) 0.3558(3) 0.5715(2) 0.0227(8) Uani 1 1 d . . .
C1 C 0.1849(6) 0.4351(4) 0.5618(3) 0.0286(10) Uani 1 1 d . . .
H1 H 0.1265 0.4367 0.5160 0.034 Uiso 1 1 calc R . .
C2 C 0.2626(6) 0.5141(4) 0.6149(4) 0.0309(11) Uani 1 1 d . . .
H2 H 0.2586 0.5689 0.6059 0.037 Uiso 1 1 calc R . .
C3 C 0.3467(6) 0.5113(4) 0.6819(3) 0.0279(10) Uani 1 1 d . . .
H3 H 0.3999 0.5649 0.7207 0.033 Uiso 1 1 calc R . .
C4 C 0.3524(5) 0.4292(3) 0.6919(3) 0.0206(8) Uani 1 1 d . . .
C5 C 0.2696(5) 0.3529(3) 0.6361(3) 0.0213(9) Uani 1 1 d . . .
H5 H 0.2711 0.2972 0.6438 0.026 Uiso 1 1 calc R . .
C6 C 0.4468(5) 0.4258(3) 0.7623(3) 0.0239(9) Uani 1 1 d . . .
O1 O 0.5147(5) 0.4913(3) 0.8154(3) 0.0417(10) Uani 1 1 d . . .
O2 O 0.4504(4) 0.3395(2) 0.7577(2) 0.0258(7) Uani 1 1 d . . .
C7 C 0.5368(5) 0.3254(3) 0.8201(3) 0.0230(9) Uani 1 1 d . . .
C8 C 0.4922(5) 0.3548(4) 0.9019(3) 0.0263(10) Uani 1 1 d . . .
H8 H 0.4063 0.3888 0.9183 0.032 Uiso 1 1 calc R . .
C9 C 0.5759(5) 0.3336(4) 0.9600(3) 0.0259(10) Uani 1 1 d . . .
H9 H 0.5467 0.3538 1.0166 0.031 Uiso 1 1 calc R . .
C10 C 0.7018(5) 0.2832(3) 0.9364(3) 0.0198(8) Uani 1 1 d . . .
C11 C 0.7432(5) 0.2556(3) 0.8536(3) 0.0194(8) Uani 1 1 d . . .
H11 H 0.8291 0.2218 0.8367 0.023 Uiso 1 1 calc R . .
C12 C 0.6622(5) 0.2764(3) 0.7952(3) 0.0229(9) Uani 1 1 d . . .
H12 H 0.6922 0.2572 0.7388 0.028 Uiso 1 1 calc R . .
C13 C 0.7996(5) 0.2691(3) 1.0037(3) 0.0179(8) Uani 1 1 d . . .
C14 C 0.8998(5) 0.3557(3) 1.0457(3) 0.0194(8) Uani 1 1 d . . .
C15 C 0.8610(5) 0.4452(3) 1.0900(3) 0.0220(9) Uani 1 1 d . . .
H15 H 0.7611 0.4591 1.1013 0.026 Uiso 1 1 calc R . .
C16 C 0.9720(5) 0.5144(3) 1.1174(3) 0.0237(9) Uani 1 1 d . . .
C17 C 1.1195(5) 0.4957(4) 1.1017(3) 0.0275(10) Uani 1 1 d . . .
H17 H 1.1931 0.5443 1.1205 0.033 Uiso 1 1 calc R . .
C18 C 1.1577(5) 0.4057(4) 1.0583(3) 0.0277(10) Uani 1 1 d . . .
H18 H 1.2578 0.3917 1.0477 0.033 Uiso 1 1 calc R . .
C19 C 1.0473(5) 0.3360(3) 1.0305(3) 0.0204(8) Uani 1 1 d . . .
Br1 Br 0.92152(6) 0.63740(3) 1.18042(4) 0.03393(12) Uani 1 1 d . . .
C20 C 1.0557(5) 0.2360(3) 0.9840(3) 0.0227(9) Uani 1 1 d . . .
C21 C 1.1774(6) 0.1815(4) 0.9601(3) 0.0307(11) Uani 1 1 d . . .
H21 H 1.2744 0.2090 0.9706 0.037 Uiso 1 1 calc R . .
C22 C 1.1552(6) 0.0873(4) 0.9210(3) 0.0337(12) Uani 1 1 d . . .
H22 H 1.2368 0.0492 0.9049 0.040 Uiso 1 1 calc R . .
C23 C 1.0137(6) 0.0490(4) 0.9055(3) 0.0295(10) Uani 1 1 d . . .
C24 C 0.8905(5) 0.1018(3) 0.9280(3) 0.0244(9) Uani 1 1 d . . .
H24 H 0.7938 0.0739 0.9165 0.029 Uiso 1 1 calc R . .
C25 C 0.9133(5) 0.1957(3) 0.9673(3) 0.0201(8) Uani 1 1 d . . .
Br2 Br 0.98435(8) -0.08125(4) 0.85340(4) 0.04479(15) Uani 1 1 d . . .
C26 C 0.7085(5) 0.2420(3) 1.0641(3) 0.0175(8) Uani 1 1 d . . .
C27 C 0.7532(5) 0.2710(3) 1.1496(3) 0.0222(9) Uani 1 1 d . . .
H27 H 0.8368 0.3122 1.1721 0.027 Uiso 1 1 calc R . .
C28 C 0.6766(5) 0.2402(3) 1.2020(3) 0.0234(9) Uani 1 1 d . . .
H28 H 0.7072 0.2600 1.2600 0.028 Uiso 1 1 calc R . .
C29 C 0.5566(5) 0.1808(3) 1.1688(3) 0.0213(8) Uani 1 1 d . . .
C30 C 0.5093(5) 0.1498(3) 1.0846(3) 0.0244(9) Uani 1 1 d . . .
H30 H 0.4262 0.1081 1.0627 0.029 Uiso 1 1 calc R . .
C31 C 0.5866(5) 0.1813(3) 1.0328(3) 0.0233(9) Uani 1 1 d . . .
H31 H 0.5553 0.1608 0.9749 0.028 Uiso 1 1 calc R . .
O3 O 0.4748(4) 0.1568(2) 1.2258(2) 0.0249(7) Uani 1 1 d . . .
C32 C 0.4525(5) 0.0673(3) 1.2099(3) 0.0224(9) Uani 1 1 d . . .
O4 O 0.4988(5) 0.0046(3) 1.1518(2) 0.0350(9) Uani 1 1 d . . .
C33 C 0.3612(5) 0.0557(3) 1.2755(3) 0.0213(8) Uani 1 1 d . . .
C34 C 0.3541(6) -0.0289(4) 1.2799(3) 0.0313(11) Uani 1 1 d . . .
H34 H 0.4051 -0.0788 1.2417 0.038 Uiso 1 1 calc R . .
C35 C 0.2825(5) 0.1268(3) 0.3310(3) 0.0215(8) Uani 1 1 d . . .
H35 H 0.2859 0.1844 0.3267 0.026 Uiso 1 1 calc R . .
N2 N 0.2023(4) 0.1165(3) 0.3899(2) 0.0212(7) Uani 1 1 d . . .
C36 C 0.1981(6) 0.0338(3) 0.3954(3) 0.0261(10) Uani 1 1 d . . .
H36 H 0.1428 0.0266 0.4382 0.031 Uiso 1 1 calc R . .
C37 C 0.2702(7) -0.0393(4) 0.3419(4) 0.0363(13) Uani 1 1 d . . .
H37 H 0.2634 -0.0966 0.3467 0.044 Uiso 1 1 calc R . .
C38 C 0.7887(8) 0.9551(4) 0.3459(4) 0.0439(14) Uani 1 1 d . . .
H38 H 0.8848 0.9497 0.3730 0.053 Uiso 1 1 calc R . .
Cl3 Cl 0.6494(3) 0.9702(3) 0.41659(18) 0.0982(10) Uani 1 1 d . . .
Cl4 Cl 0.7449(3) 0.85338(15) 0.25686(15) 0.0814(5) Uani 1 1 d . . .
Cl5 Cl 0.8009(3) 1.04888(15) 0.31846(15) 0.0814(5) Uani 1 1 d . . .
C39 C 0.7721(8) 0.6024(6) 0.7345(5) 0.0538(17) Uani 1 1 d . . .
H39 H 0.7076 0.5687 0.7591 0.065 Uiso 1 1 calc R . .
Cl6 Cl 0.7924(3) 0.71409(15) 0.80723(13) 0.0750(7) Uani 1 1 d . . .
Cl7 Cl 0.93631(19) 0.54807(12) 0.71398(11) 0.0504(4) Uani 1 1 d . . .
Cl8 Cl 0.6811(2) 0.59478(16) 0.63984(13) 0.0635(5) Uani 1 1 d . . .
C40 C 0.3618(7) 0.7358(5) 0.4849(4) 0.0444(14) Uani 1 1 d . . .
H40 H 0.2870 0.7731 0.5238 0.053 Uiso 1 1 calc R . .
Cl9 Cl 0.4715(2) 0.80872(14) 0.45580(16) 0.0643(5) Uani 1 1 d . . .
Cl10 Cl 0.4687(2) 0.6845(2) 0.53881(17) 0.0811(7) Uani 1 1 d . . .
Cl11 Cl 0.2693(2) 0.65191(13) 0.39588(13) 0.0582(4) 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'
Br Br -0.2901 2.4595 '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'
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 Hg1 N2 109.78(14) . . ?
N1 Hg1 Cl2 99.66(10) . . ?
N2 Hg1 Cl2 104.81(10) . . ?
N1 Hg1 Cl1 104.39(10) . . ?
N2 Hg1 Cl1 98.99(10) . . ?
Cl2 Hg1 Cl1 137.79(6) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Hg1 119.7(3) . . ?
C5 N1 Hg1 121.6(3) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C6 121.9(4) . . ?
C3 C4 C6 119.0(4) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O1 C6 O2 124.3(4) . . ?
O1 C6 C4 124.6(5) . . ?
O2 C6 C4 111.1(4) . . ?
C6 O2 C7 117.6(4) . . ?
C8 C7 C12 121.5(4) . . ?
C8 C7 O2 120.6(4) . . ?
C12 C7 O2 117.7(4) . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C13 121.6(4) . . ?
C9 C10 C13 119.8(4) . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C14 C13 C10 106.7(3) . . ?
C14 C13 C25 101.1(3) . . ?
C10 C13 C25 114.1(3) . . ?
C14 C13 C26 115.6(4) . . ?
C10 C13 C26 112.0(3) . . ?
C25 C13 C26 107.1(3) . . ?
C15 C14 C19 120.4(4) . . ?
C15 C14 C13 128.6(4) . . ?
C19 C14 C13 111.0(4) . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C17 122.0(4) . . ?
C15 C16 Br1 118.8(3) . . ?
C17 C16 Br1 119.2(4) . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 C20 108.4(4) . . ?
C18 C19 C20 130.6(4) . . ?
C25 C20 C21 120.4(5) . . ?
C25 C20 C19 108.8(4) . . ?
C21 C20 C19 130.7(5) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 122.5(5) . . ?
C22 C23 Br2 119.1(4) . . ?
C24 C23 Br2 118.4(4) . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 C13 128.7(4) . . ?
C20 C25 C13 110.5(4) . . ?
C31 C26 C27 118.4(4) . . ?
C31 C26 C13 120.1(4) . . ?
C27 C26 C13 121.2(4) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 122.2(4) . . ?
C28 C29 O3 117.2(4) . . ?
C30 C29 O3 120.5(4) . . ?
C29 C30 C31 118.3(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C26 121.3(4) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C32 O3 C29 118.7(4) . . ?
O4 C32 O3 125.5(4) . . ?
O4 C32 C33 123.6(4) . . ?
O3 C32 C33 110.9(4) . . ?
C34 C33 C35 119.4(4) . 1_556 ?
C34 C33 C32 118.5(4) . . ?
C35 C33 C32 122.1(4) 1_556 . ?
C33 C34 C37 118.4(5) . 1_556 ?
C33 C34 H34 120.8 . . ?
C37 C34 H34 120.8 1_556 . ?
N2 C35 C33 122.0(4) . 1_554 ?
N2 C35 H35 119.0 . . ?
C33 C35 H35 119.0 1_554 . ?
C35 N2 C36 118.6(4) . . ?
C35 N2 Hg1 124.6(3) . . ?
C36 N2 Hg1 116.5(3) . . ?
C37 C36 N2 122.5(4) . . ?
C37 C36 H36 118.8 . . ?
N2 C36 H36 118.8 . . ?
C36 C37 C34 119.2(5) . 1_554 ?
C36 C37 H37 120.4 . . ?
C34 C37 H37 120.4 1_554 . ?
Cl5 C38 Cl3 109.6(4) . . ?
Cl5 C38 Cl4 111.0(4) . . ?
Cl3 C38 Cl4 107.7(4) . . ?
Cl5 C38 H38 109.5 . . ?
Cl3 C38 H38 109.5 . . ?
Cl4 C38 H38 109.5 . . ?
Cl6 C39 Cl7 113.0(4) . . ?
Cl6 C39 Cl8 111.2(4) . . ?
Cl7 C39 Cl8 110.9(4) . . ?
Cl6 C39 H39 107.1 . . ?
Cl7 C39 H39 107.1 . . ?
Cl8 C39 H39 107.1 . . ?
Cl11 C40 Cl9 110.3(4) . . ?
Cl11 C40 Cl10 110.4(4) . . ?
Cl9 C40 Cl10 110.6(4) . . ?
Cl11 C40 H40 108.5 . . ?
Cl9 C40 H40 108.5 . . ?
Cl10 C40 H40 108.5 . . ?
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 N1 2.349(4) . ?
Hg1 N2 2.351(4) . ?
Hg1 Cl2 2.3816(13) . ?
Hg1 Cl1 2.3956(14) . ?
N1 C1 1.341(6) . ?
N1 C5 1.341(6) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 C6 1.485(6) . ?
C5 H5 0.9500 . ?
C6 O1 1.207(6) . ?
C6 O2 1.347(6) . ?
O2 C7 1.409(5) . ?
C7 C8 1.378(7) . ?
C7 C12 1.384(7) . ?
C8 C9 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 C13 1.533(6) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.526(6) . ?
C13 C25 1.536(6) . ?
C13 C26 1.539(6) . ?
C14 C15 1.382(6) . ?
C14 C19 1.396(6) . ?
C15 C16 1.390(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(7) . ?
C16 Br1 1.898(5) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.471(6) . ?
C20 C25 1.395(6) . ?
C20 C21 1.398(6) . ?
C21 C22 1.378(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(7) . ?
C23 Br2 1.904(5) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C26 C31 1.388(6) . ?
C26 C27 1.399(6) . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(6) . ?
C29 O3 1.419(5) . ?
C30 C31 1.391(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O3 C32 1.345(6) . ?
C32 O4 1.195(6) . ?
C32 C33 1.495(6) . ?
C33 C34 1.381(6) . ?
C33 C35 1.390(6) 1_556 ?
C34 C37 1.398(7) 1_556 ?
C34 H34 0.9500 . ?
C35 N2 1.334(6) . ?
C35 C33 1.390(6) 1_554 ?
C35 H35 0.9500 . ?
N2 C36 1.358(6) . ?
C36 C37 1.364(7) . ?
C36 H36 0.9500 . ?
C37 C34 1.398(7) 1_554 ?
C37 H37 0.9500 . ?
C38 Cl5 1.744(6) . ?
C38 Cl3 1.745(7) . ?
C38 Cl4 1.746(7) . ?
C38 H38 1.0000 . ?
C39 Cl6 1.712(8) . ?
C39 Cl7 1.725(7) . ?
C39 Cl8 1.766(7) . ?
C39 H39 1.0000 . ?
C40 Cl11 1.744(7) . ?
C40 Cl9 1.743(7) . ?
C40 Cl10 1.758(7) . ?
C40 H40 1.0000 . ?
