#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:30:58 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157472.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_7157472
loop_
_publ_author_name
'Calatrava-Pérez, Elena'
'Acherman, Stefan'
'Stricker, Lucas'
'McManus, Gavin'
'Delente, Jason'
'Lynes, Amy D.'
'Henwood, Adam F.'
'Lovitt, June I.'
'Hawes, Chris S.'
'Byrne, Kevin'
'Schmitt, Wolfgang'
'Kotova, Oxana'
'Gunnlaugsson, Thorfinnur'
'Scanlan, Eoin M.'
_publ_section_title
;
 Fluorescent supramolecular hierarchical self-assemblies from glycosylated
 4-amino- and 4-bromo-1,8-naphthalimides.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3475
_journal_page_last               3480
_journal_paper_doi               10.1039/d0ob00033g
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         '2(C16 H14 Br N O2)'
_chemical_formula_sum            'C32 H28 Br2 N2 O4'
_chemical_formula_weight         664.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.692(2)
_cell_angle_beta                 94.484(2)
_cell_angle_gamma                92.775(2)
_cell_formula_units_Z            2
_cell_length_a                   4.4247(3)
_cell_length_b                   16.1174(10)
_cell_length_c                   19.4957(13)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.79
_cell_volume                     1363.61(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12740
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.213
_diffrn_reflns_theta_min         2.787
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.115
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0681 before and 0.0440 after correction. 
The Ratio of minimum to maximum transmission is 0.7776. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+2.6902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4759
_reflns_number_total             4955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00033g2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7157470--7157472.cif.'
_cod_database_code               7157472
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.525
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-Br2
 1.9 with sigma of 0.01
 C25-Br3
 1.9 with sigma of 0.01
3. Others
 Fixed Sof: Br2(0.93172) Br3(0.07071) H25(0.93) H27(0.06828)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C27(H27),
 C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.11369(8) 0.39982(2) 0.48556(2) 0.03191(12) Uani 1 1 d . . . A 2
O1 O -0.1103(5) -0.07949(13) 0.36818(11) 0.0284(5) Uani 1 1 d . . . . .
N1 N 0.2097(6) -0.00764(15) 0.30956(13) 0.0219(5) Uani 1 1 d . . . . .
C1 C 0.0434(10) -0.1896(3) 0.0718(2) 0.0477(10) Uani 1 1 d . . . . .
H1A H -0.177260 -0.186041 0.071121 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.089544 -0.244409 0.046014 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.130040 -0.144466 0.049940 0.071 Uiso 1 1 calc GR . . . .
O2 O 0.5384(5) 0.06505(14) 0.25438(11) 0.0285(5) Uani 1 1 d . . . . .
C2 C 0.1800(8) -0.1799(2) 0.14707(18) 0.0336(7) Uani 1 1 d . . . . .
H2A H 0.401931 -0.185427 0.147360 0.040 Uiso 1 1 calc R . . . .
H2B H 0.093140 -0.225894 0.168737 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1210(7) -0.0953(2) 0.19063(16) 0.0277(6) Uani 1 1 d . . . . .
H3A H 0.199467 -0.048888 0.168143 0.033 Uiso 1 1 calc R . . . .
H3B H -0.100442 -0.090657 0.192833 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2751(7) -0.08669(19) 0.26432(16) 0.0267(6) Uani 1 1 d . . . . .
H4A H 0.205561 -0.135219 0.285403 0.032 Uiso 1 1 calc R . . . .
H4B H 0.497405 -0.088450 0.261887 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3555(6) 0.06691(19) 0.29792(15) 0.0223(6) Uani 1 1 d . . . . .
C6 C 0.2809(6) 0.14668(18) 0.34136(15) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.4067(7) 0.2222(2) 0.33000(16) 0.0246(6) Uani 1 1 d . . . . .
H7 H 0.533228 0.223209 0.292923 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3497(7) 0.29811(19) 0.37276(16) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.434037 0.350385 0.364277 0.030 Uiso 1 1 calc R . . . .
C9 C 0.1713(7) 0.29588(19) 0.42684(15) 0.0241(6) Uani 1 1 d . . . . .
C10 C 0.0327(6) 0.22028(19) 0.44096(15) 0.0216(6) Uani 1 1 d . . . . .
C11 C -0.1562(7) 0.2149(2) 0.49599(15) 0.0258(6) Uani 1 1 d . . . . .
H11 H -0.196692 0.264800 0.526495 0.031 Uiso 1 1 calc R . . . .
C12 C -0.2800(7) 0.1390(2) 0.50549(16) 0.0274(6) Uani 1 1 d . . . . .
H12 H -0.405373 0.136467 0.542575 0.033 Uiso 1 1 calc R . . . .
C13 C -0.2236(7) 0.0645(2) 0.46092(16) 0.0252(6) Uani 1 1 d . . . . .
H13 H -0.311268 0.011923 0.467933 0.030 Uiso 1 1 calc R . . . .
C14 C -0.0420(6) 0.06729(18) 0.40714(15) 0.0214(6) Uani 1 1 d . . . . .
C15 C 0.0111(7) -0.01264(19) 0.36101(15) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.0902(6) 0.14493(18) 0.39604(14) 0.0202(6) Uani 1 1 d . . . . .
Br2 Br 1.69285(9) 0.72888(2) 0.33076(2) 0.03453(12) Uani 0.9317 1 d D . P B -2
N2 N 0.8301(6) 0.37498(16) 0.15612(13) 0.0231(5) Uani 1 1 d . . . . .
Br3 Br 1.7740(13) 0.7300(3) 0.2554(4) 0.0560(17) Uani 0.0707 1 d D . P C -1
O3 O 0.7586(6) 0.36615(15) 0.26917(13) 0.0367(6) Uani 1 1 d . . . . .
H25 H 1.695(8) 0.686(3) 0.1874(19) 0.023(9) Uiso 0.93 1 d . . P D 1
O4 O 0.9148(6) 0.38173(15) 0.04395(11) 0.0335(5) Uani 1 1 d . . . . .
C17 C 0.7255(8) 0.0593(2) 0.08954(19) 0.0336(7) Uani 1 1 d . . . . .
H17A H 0.879528 0.061442 0.056277 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.576742 0.012057 0.071788 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.823429 0.051570 0.134685 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.5649(7) 0.1417(2) 0.09869(18) 0.0289(7) Uani 1 1 d . . . . .
H18A H 0.459760 0.148012 0.053327 0.035 Uiso 1 1 calc R . . . .
H18B H 0.409192 0.139034 0.132192 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7836(7) 0.21859(19) 0.12509(17) 0.0257(6) Uani 1 1 d . . . . .
H19A H 0.885378 0.213068 0.171019 0.031 Uiso 1 1 calc R . . . .
H19B H 0.941906 0.220765 0.092147 0.031 Uiso 1 1 calc R . . . .
C20 C 0.6200(7) 0.30039(19) 0.13242(18) 0.0279(7) Uani 1 1 d . . . . .
H20A H 0.513741 0.305074 0.086751 0.033 Uiso 1 1 calc R . . . .
H20B H 0.465211 0.298708 0.166250 0.033 Uiso 1 1 calc R . . . .
C21 C 0.9682(7) 0.41191(19) 0.10578(15) 0.0232(6) Uani 1 1 d . . . . .
C22 C 1.1769(7) 0.48742(19) 0.13063(16) 0.0229(6) Uani 1 1 d . . . . .
C23 C 1.3121(7) 0.5262(2) 0.08222(17) 0.0293(7) Uani 1 1 d . . . . .
H23 H 1.273739 0.503660 0.033887 0.035 Uiso 1 1 calc R . . . .
C24 C 1.5062(8) 0.5987(2) 0.10376(19) 0.0343(7) Uani 1 1 d . . . . .
H24 H 1.600006 0.624678 0.069886 0.041 Uiso 1 1 calc R . . . .
C25 C 1.5628(7) 0.6330(2) 0.17391(19) 0.0330(7) Uani 1 1 d D . . . .
C26 C 1.4235(7) 0.5940(2) 0.22496(18) 0.0284(7) Uani 1 1 d . . . . .
C27 C 1.4631(7) 0.62510(19) 0.29741(18) 0.0314(7) Uani 1 1 d D . . . .
H27 H 1.584037 0.675951 0.313799 0.038 Uiso 0.0683 1 calc R . P B 1
C28 C 1.3341(8) 0.5846(2) 0.34422(17) 0.0345(8) Uani 1 1 d . . . . .
H28 H 1.372619 0.606130 0.392739 0.041 Uiso 1 1 calc R . . . .
C29 C 1.1424(8) 0.5106(2) 0.32169(17) 0.0321(7) Uani 1 1 d . . . . .
H29 H 1.050716 0.483206 0.355013 0.039 Uiso 1 1 calc R . . . .
C30 C 1.0887(7) 0.47847(19) 0.25183(16) 0.0242(6) Uani 1 1 d . . . . .
C31 C 0.8816(7) 0.40304(19) 0.22797(16) 0.0259(6) Uani 1 1 d . . . . .
C32 C 1.2305(7) 0.51951(18) 0.20258(16) 0.0227(6) 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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C5 N1 C4 117.1(2) . . ?
C15 N1 C4 118.1(2) . . ?
C15 N1 C5 124.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.6(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N1 C4 C3 112.5(2) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C6 117.2(3) . . ?
O2 C5 N1 120.5(3) . . ?
O2 C5 C6 122.3(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 C16 120.0(3) . . ?
C16 C6 C5 120.2(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 Br1 117.7(2) . . ?
C8 C9 C10 123.0(3) . . ?
C10 C9 Br1 119.3(2) . . ?
C9 C10 C11 125.0(3) . . ?
C9 C10 C16 116.3(3) . . ?
C16 C10 C11 118.6(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C16 120.6(3) . . ?
C16 C14 C15 120.7(3) . . ?
O1 C15 N1 121.6(3) . . ?
O1 C15 C14 121.5(3) . . ?
N1 C15 C14 116.9(3) . . ?
C6 C16 C10 120.9(3) . . ?
C14 C16 C6 119.9(3) . . ?
C14 C16 C10 119.2(3) . . ?
C21 N2 C20 118.2(3) . . ?
C31 N2 C20 117.3(3) . . ?
C31 N2 C21 124.5(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.6(3) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 111.8(2) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N2 C20 C19 112.2(2) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C22 117.4(3) . . ?
O4 C21 N2 119.9(3) . . ?
O4 C21 C22 122.7(3) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 C32 120.9(3) . . ?
C32 C22 C21 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
Br3 C25 H25 32(2) . . ?
C24 C25 Br3 150.3(3) . . ?
C24 C25 H25 119(2) . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 Br3 89.8(3) . . ?
C26 C25 H25 121(2) . . ?
C27 C26 C25 123.9(3) . . ?
C27 C26 C32 117.1(3) . . ?
C32 C26 C25 119.0(3) . . ?
C26 C27 Br2 119.5(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 Br2 118.5(3) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 C32 119.4(3) . . ?
C32 C30 C31 120.3(3) . . ?
N2 C31 C30 117.4(3) . . ?
O3 C31 N2 120.9(3) . . ?
O3 C31 C30 121.7(3) . . ?
C22 C32 C26 119.2(3) . . ?
C22 C32 C30 120.1(3) . . ?
C30 C32 C26 120.8(3) . . ?
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
BR1b C9 1.903(3) . ?
O1 C15 1.215(4) . ?
N1 C4 1.477(4) . ?
N1 C5 1.397(4) . ?
N1 C15 1.394(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(5) . ?
O2 C5 1.216(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.482(4) . ?
C6 C7 1.373(4) . ?
C6 C16 1.413(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.422(4) . ?
C10 C16 1.419(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 C15 1.482(4) . ?
C14 C16 1.412(4) . ?
Br2 C27 1.902(3) . ?
N2 C20 1.470(4) . ?
N2 C21 1.395(4) . ?
N2 C31 1.395(4) . ?
Br3 C25 2.153(6) . ?
O3 C31 1.222(4) . ?
O4 C21 1.222(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.480(4) . ?
C22 C23 1.375(4) . ?
C22 C32 1.408(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.99(4) . ?
C25 C26 1.426(5) . ?
C26 C27 1.411(5) . ?
C26 C32 1.424(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.353(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(4) . ?
C30 C31 1.473(5) . ?
C30 C32 1.422(4) . ?
