#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/78/7127803.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_7127803
loop_
_publ_author_name
'Edukondalu, Athukuri'
'Vagh, Sandip Sambhaji'
'Lin, Ting-Han'
'Lin, Wenwei'
_publ_section_title
;
 Construction of indeno[1,2-b]pyrroles via chemoselective
 N-acylation/cyclization/Wittig reaction sequence.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2045
_journal_page_last               2048
_journal_paper_doi               10.1039/d0cc08184a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C31 H21 Br N2 O2, 0.5(H2 O)'
_chemical_formula_sum            'C31 H22 Br N2 O2.5'
_chemical_formula_weight         542.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-06-14 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                96.769(8)
_cell_angle_beta                 100.451(8)
_cell_angle_gamma                97.043(8)
_cell_formula_units_Z            4
_cell_length_a                   11.994(4)
_cell_length_b                   12.841(5)
_cell_length_c                   16.952(6)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.957
_cell_measurement_theta_min      2.333
_cell_volume                     2521.8(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_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  0.2092
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81656
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+11.6178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                4395
_reflns_number_total             8981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc08184a2.cif
_cod_data_source_block           d21987
_cod_depositor_comments
;
Adding full bibliography for 7127803--7127811.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2521.9(15)
_cod_original_formula_moiety     'C62 H44 Br2 N4 O5'
_cod_original_formula_sum        'C62 H44 Br2 N4 O5'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1084.83
_cod_database_code               7127803
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
C1 C 1.0825(6) 0.2513(6) 0.6151(5) 0.040(2) Uani 1 1 d . . .
C2 C 0.9903(7) 0.2037(6) 0.6422(5) 0.042(2) Uani 1 1 d . . .
H2 H 0.9989 0.1894 0.6965 0.051 Uiso 1 1 calc R . .
C3 C 0.8847(7) 0.1765(6) 0.5896(5) 0.044(2) Uani 1 1 d . . .
H3 H 0.8210 0.1453 0.6093 0.053 Uiso 1 1 calc R . .
C4 C 0.8696(7) 0.1932(6) 0.5104(5) 0.0359(19) Uani 1 1 d . . .
C5 C 0.9652(7) 0.2431(6) 0.4845(5) 0.040(2) Uani 1 1 d . . .
H5 H 0.9573 0.2573 0.4302 0.049 Uiso 1 1 calc R . .
C6 C 1.0708(7) 0.2717(6) 0.5370(5) 0.044(2) Uani 1 1 d . . .
H6 H 1.1345 0.3052 0.5186 0.053 Uiso 1 1 calc R . .
C7 C 0.7554(6) 0.1643(6) 0.4557(4) 0.0334(19) Uani 1 1 d . . .
C8 C 0.6476(6) 0.1533(5) 0.4823(4) 0.0301(18) Uani 1 1 d . . .
C9 C 0.5915(6) 0.1602(6) 0.5525(5) 0.039(2) Uani 1 1 d . . .
C10 C 0.4636(7) 0.1326(5) 0.5168(5) 0.0360(19) Uani 1 1 d . . .
C11 C 0.3741(7) 0.1223(6) 0.5567(5) 0.042(2) Uani 1 1 d . . .
H11 H 0.3866 0.1302 0.6142 0.051 Uiso 1 1 calc R . .
C12 C 0.2614(7) 0.0994(6) 0.5083(6) 0.050(2) Uani 1 1 d . . .
H12 H 0.1970 0.0915 0.5336 0.060 Uiso 1 1 calc R . .
C13 C 0.2452(7) 0.0886(6) 0.4262(6) 0.051(2) Uani 1 1 d . . .
H13 H 0.1691 0.0759 0.3955 0.061 Uiso 1 1 calc R . .
C14 C 0.3376(7) 0.0956(6) 0.3846(5) 0.049(2) Uani 1 1 d . . .
H14 H 0.3255 0.0852 0.3271 0.058 Uiso 1 1 calc R . .
C15 C 0.4459(6) 0.1184(6) 0.4322(5) 0.038(2) Uani 1 1 d . . .
C16 C 0.5626(6) 0.1312(6) 0.4145(5) 0.0343(19) Uani 1 1 d . . .
C17 C 0.5174(7) 0.0113(6) 0.2267(5) 0.039(2) Uani 1 1 d . . .
C18 C 0.4439(6) 0.0089(6) 0.1450(4) 0.0364(19) Uani 1 1 d . . .
C19 C 0.3814(8) 0.0863(7) 0.1230(5) 0.062(3) Uani 1 1 d . . .
H19 H 0.3848 0.1482 0.1606 0.075 Uiso 1 1 calc R . .
C20 C 0.3130(8) 0.0759(8) 0.0465(6) 0.074(3) Uani 1 1 d . . .
H20 H 0.2671 0.1291 0.0333 0.089 Uiso 1 1 calc R . .
C21 C 0.3106(9) -0.0098(8) -0.0101(6) 0.072(3) Uani 1 1 d . . .
H21 H 0.2655 -0.0153 -0.0631 0.086 Uiso 1 1 calc R . .
C22 C 0.3749(8) -0.0888(7) 0.0108(5) 0.061(3) Uani 1 1 d . . .
H22 H 0.3747 -0.1485 -0.0281 0.073 Uiso 1 1 calc R . .
C23 C 0.4389(7) -0.0808(6) 0.0876(5) 0.048(2) Uani 1 1 d . . .
H23 H 0.4802 -0.1365 0.1022 0.057 Uiso 1 1 calc R . .
C24 C 0.7301(6) 0.1460(6) 0.3721(4) 0.0349(19) Uani 1 1 d . . .
C25 C 0.8013(7) 0.1361(6) 0.3111(5) 0.042(2) Uani 1 1 d . . .
C26 C 0.7920(7) 0.1917(6) 0.2459(5) 0.046(2) Uani 1 1 d . . .
H26 H 0.7388 0.2407 0.2412 0.055 Uiso 1 1 calc R . .
C27 C 0.8581(8) 0.1783(7) 0.1866(5) 0.053(2) Uani 1 1 d . . .
H27 H 0.8510 0.2194 0.1434 0.063 Uiso 1 1 calc R . .
C28 C 0.9343(7) 0.1050(7) 0.1907(5) 0.049(2) Uani 1 1 d . . .
C29 C 1.0054(9) 0.0838(8) 0.1254(6) 0.082(3) Uani 1 1 d . . .
H29A H 1.0029 0.1402 0.0912 0.124 Uiso 1 1 calc R . .
H29B H 0.9738 0.0154 0.0919 0.124 Uiso 1 1 calc R . .
H29C H 1.0850 0.0822 0.1513 0.124 Uiso 1 1 calc R . .
C30 C 0.9470(7) 0.0510(6) 0.2569(5) 0.051(2) Uani 1 1 d . . .
H30 H 1.0013 0.0031 0.2622 0.062 Uiso 1 1 calc R . .
C31 C 0.8817(7) 0.0657(6) 0.3157(5) 0.047(2) Uani 1 1 d . . .
H31 H 0.8919 0.0271 0.3603 0.056 Uiso 1 1 calc R . .
C32 C -0.0304(6) 0.2168(6) -0.1098(5) 0.038(2) Uani 1 1 d . . .
C33 C -0.0345(7) 0.2650(7) -0.0346(5) 0.056(3) Uani 1 1 d . . .
H33 H -0.1065 0.2667 -0.0189 0.067 Uiso 1 1 calc R . .
C34 C 0.0658(7) 0.3118(7) 0.0195(5) 0.057(3) Uani 1 1 d . . .
H34 H 0.0605 0.3466 0.0710 0.068 Uiso 1 1 calc R . .
C35 C 0.1729(6) 0.3092(6) 0.0006(4) 0.0360(19) Uani 1 1 d . . .
C36 C 0.1755(7) 0.2573(7) -0.0752(5) 0.055(2) Uani 1 1 d . . .
H36 H 0.2476 0.2539 -0.0903 0.066 Uiso 1 1 calc R . .
C37 C 0.0763(8) 0.2097(8) -0.1301(5) 0.066(3) Uani 1 1 d . . .
H37 H 0.0813 0.1727 -0.1809 0.080 Uiso 1 1 calc R . .
C38 C 0.2812(6) 0.3547(6) 0.0555(5) 0.0359(19) Uani 1 1 d . . .
C39 C 0.3933(6) 0.3615(6) 0.0358(5) 0.038(2) Uani 1 1 d . . .
C40 C 0.4611(7) 0.3411(6) -0.0279(5) 0.042(2) Uani 1 1 d . . .
C41 C 0.5843(7) 0.3823(6) 0.0114(5) 0.045(2) Uani 1 1 d . . .
C42 C 0.6804(8) 0.3829(6) -0.0220(6) 0.055(2) Uani 1 1 d . . .
H42 H 0.6767 0.3526 -0.0765 0.066 Uiso 1 1 calc R . .
C43 C 0.7836(8) 0.4303(7) 0.0284(8) 0.066(3) Uani 1 1 d . . .
H43 H 0.8510 0.4355 0.0062 0.079 Uiso 1 1 calc R . .
C44 C 0.7926(8) 0.4693(7) 0.1077(7) 0.068(3) Uani 1 1 d . . .
H44 H 0.8656 0.4980 0.1400 0.082 Uiso 1 1 calc R . .
C45 C 0.6946(8) 0.4676(7) 0.1422(6) 0.059(3) Uani 1 1 d . . .
H45 H 0.6994 0.4947 0.1975 0.071 Uiso 1 1 calc R . .
C46 C 0.5914(7) 0.4249(6) 0.0923(5) 0.045(2) Uani 1 1 d . . .
C47 C 0.4713(7) 0.4105(6) 0.1034(5) 0.044(2) Uani 1 1 d . . .
C48 C 0.5192(7) 0.4187(7) 0.2906(5) 0.046(2) Uani 1 1 d . . .
C49 C 0.5770(6) 0.4686(6) 0.3753(5) 0.038(2) Uani 1 1 d . . .
C50 C 0.6552(7) 0.4130(7) 0.4186(5) 0.050(2) Uani 1 1 d . . .
H50 H 0.6716 0.3480 0.3936 0.060 Uiso 1 1 calc R . .
C51 C 0.7077(7) 0.4518(7) 0.4967(6) 0.057(3) Uani 1 1 d . . .
H51 H 0.7581 0.4120 0.5262 0.068 Uiso 1 1 calc R . .
C52 C 0.6892(7) 0.5461(7) 0.5327(5) 0.054(2) Uani 1 1 d . . .
H52 H 0.7289 0.5734 0.5863 0.064 Uiso 1 1 calc R . .
C53 C 0.6121(7) 0.6031(6) 0.4913(5) 0.049(2) Uani 1 1 d . . .
H53 H 0.5968 0.6678 0.5176 0.059 Uiso 1 1 calc R . .
C54 C 0.5576(7) 0.5661(6) 0.4122(5) 0.043(2) Uani 1 1 d . . .
H54 H 0.5074 0.6066 0.3832 0.051 Uiso 1 1 calc R . .
C55 C 0.2971(6) 0.4028(6) 0.1364(5) 0.040(2) Uani 1 1 d . . .
C56 C 0.2194(6) 0.4215(6) 0.1924(5) 0.037(2) Uani 1 1 d . . .
C57 C 0.1752(8) 0.3393(6) 0.2287(5) 0.052(2) Uani 1 1 d . . .
H57 H 0.1976 0.2713 0.2188 0.062 Uiso 1 1 calc R . .
C58 C 0.0975(8) 0.3553(7) 0.2800(5) 0.056(2) Uani 1 1 d . . .
H58 H 0.0670 0.2982 0.3043 0.067 Uiso 1 1 calc R . .
C59 C 0.0652(7) 0.4553(7) 0.2952(5) 0.047(2) Uani 1 1 d . . .
C60 C -0.0203(8) 0.4713(8) 0.3507(6) 0.072(3) Uani 1 1 d . . .
H60A H -0.0465 0.5401 0.3464 0.108 Uiso 1 1 calc R . .
H60B H 0.0169 0.4694 0.4069 0.108 Uiso 1 1 calc R . .
H60C H -0.0861 0.4147 0.3344 0.108 Uiso 1 1 calc R . .
C61 C 0.1117(8) 0.5360(7) 0.2612(6) 0.060(3) Uani 1 1 d . . .
H61 H 0.0907 0.6044 0.2721 0.072 Uiso 1 1 calc R . .
C62 C 0.1900(8) 0.5210(7) 0.2102(5) 0.056(2) Uani 1 1 d . . .
H62 H 0.2228 0.5793 0.1880 0.067 Uiso 1 1 calc R . .
Br1 Br 1.22574(7) 0.28716(8) 0.68854(6) 0.0640(3) Uani 1 1 d . . .
Br2 Br -0.16733(8) 0.15971(9) -0.18397(6) 0.0651(3) Uani 1 1 d . . .
N1 N 0.6098(5) 0.1259(5) 0.3483(4) 0.0378(16) Uani 1 1 d . . .
N2 N 0.5477(5) 0.1116(5) 0.2693(4) 0.0427(17) Uani 1 1 d . . .
H2A H 0.5279 0.1666 0.2467 0.051 Uiso 1 1 calc R . .
N3 N 0.4158(5) 0.4379(5) 0.1633(4) 0.0404(17) Uani 1 1 d . . .
N4 N 0.4686(5) 0.4824(5) 0.2430(4) 0.0426(17) Uani 1 1 d . . .
H4A H 0.4679 0.5576 0.2509 0.051 Uiso 1 1 d R . .
O1 O 0.6334(4) 0.1848(4) 0.6254(3) 0.0482(15) Uani 1 1 d . . .
O2 O 0.5511(5) -0.0657(4) 0.2528(3) 0.0554(16) Uani 1 1 d . . .
O3 O 0.4279(5) 0.3001(4) -0.0996(4) 0.0493(15) Uani 1 1 d . . .
O4 O 0.5185(5) 0.3243(4) 0.2664(3) 0.0609(18) Uani 1 1 d . . .
O5 O 0.4584(5) 0.6983(4) 0.2457(3) 0.0526(15) Uani 1 1 d . . .
H5A H 0.5108 0.7399 0.2216 0.063 Uiso 1 1 d R . .
H5B H 0.4493 0.7394 0.2944 0.063 Uiso 1 1 d R . .
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'
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'
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
C6 C1 C2 120.4(7) . . ?
C6 C1 Br1 121.1(6) . . ?
C2 C1 Br1 118.5(6) . . ?
C1 C2 C3 119.6(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 122.0(8) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 C7 120.8(7) . . ?
C5 C4 C7 121.9(7) . . ?
C6 C5 C4 121.2(8) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 119.6(8) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C24 C7 C8 106.8(6) . . ?
C24 C7 C4 128.4(7) . . ?
C8 C7 C4 124.8(7) . . ?
C16 C8 C7 107.3(6) . . ?
C16 C8 C9 107.1(6) . . ?
C7 C8 C9 145.6(7) . . ?
O1 C9 C8 130.0(7) . . ?
O1 C9 C10 124.9(7) . . ?
C8 C9 C10 105.0(6) . . ?
C11 C10 C15 121.7(7) . . ?
C11 C10 C9 128.5(7) . . ?
C15 C10 C9 109.7(7) . . ?
C10 C11 C12 117.1(8) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C13 C12 C11 120.6(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 122.5(8) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 116.3(8) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C14 C15 C10 121.8(8) . . ?
C14 C15 C16 133.8(8) . . ?
C10 C15 C16 104.4(6) . . ?
N1 C16 C8 109.3(6) . . ?
N1 C16 C15 137.1(7) . . ?
C8 C16 C15 113.6(7) . . ?
O2 C17 N2 122.4(7) . . ?
O2 C17 C18 124.6(7) . . ?
N2 C17 C18 113.0(7) . . ?
C19 C18 C23 118.3(7) . . ?
C19 C18 C17 124.8(7) . . ?
C23 C18 C17 116.8(7) . . ?
C18 C19 C20 120.8(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.0(8) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.7(7) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C7 C24 N1 107.1(6) . . ?
C7 C24 C25 132.8(7) . . ?
N1 C24 C25 119.9(6) . . ?
C26 C25 C31 116.6(8) . . ?
C26 C25 C24 123.2(7) . . ?
C31 C25 C24 120.3(8) . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C30 C28 C27 118.2(8) . . ?
C30 C28 C29 119.5(8) . . ?
C27 C28 C29 122.3(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 121.1(8) . . ?
C28 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C25 121.7(8) . . ?
C30 C31 H31 119.2 . . ?
C25 C31 H31 119.2 . . ?
C33 C32 C37 118.8(7) . . ?
C33 C32 Br2 120.0(6) . . ?
C37 C32 Br2 121.2(6) . . ?
C32 C33 C34 120.5(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 122.2(8) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 116.4(7) . . ?
C36 C35 C38 119.0(7) . . ?
C34 C35 C38 124.6(7) . . ?
C35 C36 C37 122.4(8) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C32 119.5(8) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
C55 C38 C39 106.2(6) . . ?
C55 C38 C35 127.6(7) . . ?
C39 C38 C35 126.1(7) . . ?
C47 C39 C38 108.0(7) . . ?
C47 C39 C40 105.5(7) . . ?
C38 C39 C40 146.5(7) . . ?
O3 C40 C39 129.3(7) . . ?
O3 C40 C41 124.8(7) . . ?
C39 C40 C41 106.0(7) . . ?
C42 C41 C46 121.2(8) . . ?
C42 C41 C40 128.9(8) . . ?
C46 C41 C40 109.9(7) . . ?
C41 C42 C43 116.3(9) . . ?
C41 C42 H42 121.8 . . ?
C43 C42 H42 121.8 . . ?
C44 C43 C42 123.2(9) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C43 C44 C45 120.4(9) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 117.0(9) . . ?
C46 C45 H45 121.5 . . ?
C44 C45 H45 121.5 . . ?
C45 C46 C41 121.7(8) . . ?
C45 C46 C47 134.1(8) . . ?
C41 C46 C47 104.1(7) . . ?
N3 C47 C39 109.4(7) . . ?
N3 C47 C46 136.0(8) . . ?
C39 C47 C46 114.5(7) . . ?
O4 C48 N4 121.8(8) . . ?
O4 C48 C49 121.8(8) . . ?
N4 C48 C49 116.5(7) . . ?
C54 C49 C50 119.0(7) . . ?
C54 C49 C48 123.9(8) . . ?
C50 C49 C48 117.2(7) . . ?
C51 C50 C49 120.3(8) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 121.0(9) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 120.0(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
C49 C54 H54 120.4 . . ?
C38 C55 N3 107.0(6) . . ?
C38 C55 C56 133.9(7) . . ?
N3 C55 C56 119.1(7) . . ?
C62 C56 C57 119.0(7) . . ?
C62 C56 C55 120.9(8) . . ?
C57 C56 C55 120.0(7) . . ?
C56 C57 C58 120.6(7) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 119.9(8) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C61 C59 C58 119.0(8) . . ?
C61 C59 C60 121.8(8) . . ?
C58 C59 C60 119.3(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 C62 121.7(8) . . ?
C59 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C56 C62 C61 119.8(8) . . ?
C56 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C16 N1 N2 124.3(6) . . ?
C16 N1 C24 109.5(6) . . ?
N2 N1 C24 126.0(6) . . ?
C17 N2 N1 119.7(6) . . ?
C17 N2 H2A 120.2 . . ?
N1 N2 H2A 120.2 . . ?
C47 N3 N4 125.3(6) . . ?
C47 N3 C55 109.4(6) . . ?
N4 N3 C55 125.0(6) . . ?
C48 N4 N3 117.4(6) . . ?
C48 N4 H4A 131.6 . . ?
N3 N4 H4A 110.7 . . ?
H5A O5 H5B 108.3 . . ?
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
C1 C6 1.366(11) . ?
C1 C2 1.375(10) . ?
C1 Br1 1.900(7) . ?
C2 C3 1.389(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(10) . ?
C4 C7 1.485(10) . ?
C5 C6 1.390(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C24 1.380(10) . ?
C7 C8 1.442(10) . ?
C8 C16 1.368(10) . ?
C8 C9 1.468(10) . ?
C9 O1 1.235(9) . ?
C9 C10 1.525(10) . ?
C10 C11 1.370(10) . ?
C10 C15 1.398(10) . ?
C11 C12 1.425(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.478(10) . ?
C16 N1 1.343(9) . ?
C17 O2 1.214(8) . ?
C17 N2 1.373(9) . ?
C17 C18 1.495(10) . ?
C18 C19 1.363(11) . ?
C18 C23 1.406(10) . ?
C19 C20 1.385(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N1 1.409(9) . ?
C24 C25 1.459(10) . ?
C25 C26 1.381(11) . ?
C25 C31 1.399(10) . ?
C26 C27 1.397(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(11) . ?
C27 H27 0.9500 . ?
C28 C30 1.382(11) . ?
C28 C29 1.536(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.384(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.362(10) . ?
C32 C37 1.394(11) . ?
C32 Br2 1.885(7) . ?
C33 C34 1.394(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(10) . ?
C35 C38 1.464(10) . ?
C36 C37 1.393(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C55 1.405(10) . ?
C38 C39 1.438(10) . ?
C39 C47 1.371(10) . ?
C39 C40 1.484(11) . ?
C40 O3 1.239(9) . ?
C40 C41 1.509(11) . ?
C41 C42 1.373(11) . ?
C41 C46 1.398(11) . ?
C42 C43 1.394(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.358(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.477(11) . ?
C47 N3 1.348(9) . ?
C48 O4 1.232(9) . ?
C48 N4 1.337(10) . ?
C48 C49 1.505(11) . ?
C49 C54 1.398(10) . ?
C49 C50 1.402(10) . ?
C50 C51 1.364(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.353(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 N3 1.413(9) . ?
C55 C56 1.466(10) . ?
C56 C62 1.381(10) . ?
C56 C57 1.382(11) . ?
C57 C58 1.401(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.396(11) . ?
C58 H58 0.9500 . ?
C59 C61 1.354(11) . ?
C59 C60 1.527(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.402(11) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
N1 N2 1.389(8) . ?
N2 H2A 0.8800 . ?
N3 N4 1.404(8) . ?
N4 H4A 0.9608 . ?
O5 H5A 0.9547 . ?
O5 H5B 0.9555 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352504
