#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/78/7127804.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_7127804
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         'C28 H17 Br N2 O3'
_chemical_formula_sum            'C28 H17 Br N2 O3'
_chemical_formula_weight         509.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 99.6680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9178(2)
_cell_length_b                   25.0870(5)
_cell_length_c                   18.0566(4)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.989
_cell_measurement_theta_min      2.346
_cell_volume                     4428.82(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77253
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0326
_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)+(0.0465P)²+2.0866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6295
_reflns_number_total             7805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc08184a2.cif
_cod_data_source_block           d21988
_cod_depositor_comments
'Adding full bibliography for 7127803--7127811.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.4549(2) 0.10126(8) 0.16740(13) 0.0338(5) Uani 1 1 d . . .
C2 C 0.4131(2) 0.14016(8) 0.11406(12) 0.0326(5) Uani 1 1 d . . .
H2 H 0.3961 0.1317 0.0621 0.039 Uiso 1 1 calc R . .
C3 C 0.3968(2) 0.19185(8) 0.13836(12) 0.0300(5) Uani 1 1 d . . .
H3 H 0.3673 0.2188 0.1024 0.036 Uiso 1 1 calc R . .
C4 C 0.4227(2) 0.20505(8) 0.21453(11) 0.0252(4) Uani 1 1 d . . .
C5 C 0.4632(2) 0.16456(8) 0.26639(12) 0.0301(5) Uani 1 1 d . . .
H5 H 0.4797 0.1726 0.3185 0.036 Uiso 1 1 calc R . .
C6 C 0.4799(2) 0.11286(8) 0.24317(13) 0.0339(5) Uani 1 1 d . . .
H6 H 0.5082 0.0856 0.2789 0.041 Uiso 1 1 calc R . .
C7 C 0.4059(2) 0.26040(8) 0.23929(11) 0.0252(4) Uani 1 1 d . . .
C8 C 0.4297(2) 0.30581(8) 0.19965(11) 0.0252(4) Uani 1 1 d . . .
C9 C 0.4864(2) 0.31131(8) 0.13103(11) 0.0264(5) Uani 1 1 d . . .
C10 C 0.6066(2) 0.29718(9) 0.11343(13) 0.0350(5) Uani 1 1 d . . .
H10 H 0.6821 0.2823 0.1463 0.042 Uiso 1 1 calc R . .
C11 C 0.5999(3) 0.30878(9) 0.03535(13) 0.0423(6) Uani 1 1 d . . .
H11 H 0.6700 0.3034 0.0062 0.051 Uiso 1 1 calc R . .
C12 C 0.4768(3) 0.32843(12) 0.01206(15) 0.0571(8) Uani 1 1 d . . .
H12 H 0.4436 0.3392 -0.0381 0.068 Uiso 1 1 calc R . .
C13 C 0.2867(2) 0.43124(8) 0.19583(11) 0.0244(4) Uani 1 1 d . . .
C14 C 0.3045(2) 0.48194(8) 0.15545(11) 0.0251(4) Uani 1 1 d . . .
C15 C 0.3601(3) 0.48126(9) 0.08999(13) 0.0383(6) Uani 1 1 d . . .
H15 H 0.3945 0.4490 0.0730 0.046 Uiso 1 1 calc R . .
C16 C 0.3654(3) 0.52793(10) 0.04937(15) 0.0493(7) Uani 1 1 d . . .
H16 H 0.3996 0.5274 0.0033 0.059 Uiso 1 1 calc R . .
C17 C 0.3208(3) 0.57512(10) 0.07623(16) 0.0492(7) Uani 1 1 d . . .
H17 H 0.3266 0.6072 0.0490 0.059 Uiso 1 1 calc R . .
C18 C 0.2685(3) 0.57623(9) 0.14164(15) 0.0466(6) Uani 1 1 d . . .
H18 H 0.2396 0.6090 0.1601 0.056 Uiso 1 1 calc R . .
C19 C 0.2577(3) 0.52932(8) 0.18088(14) 0.0380(6) Uani 1 1 d . . .
H19 H 0.2181 0.5298 0.2253 0.046 Uiso 1 1 calc R . .
C20 C 0.3501(2) 0.33357(8) 0.30238(11) 0.0258(4) Uani 1 1 d . . .
C21 C 0.2958(2) 0.35711(9) 0.36551(11) 0.0301(5) Uani 1 1 d . . .
C22 C 0.2736(2) 0.40825(9) 0.38790(13) 0.0356(5) Uani 1 1 d . . .
H22 H 0.2927 0.4380 0.3588 0.043 Uiso 1 1 calc R . .
C23 C 0.2221(3) 0.41530(10) 0.45491(14) 0.0475(6) Uani 1 1 d . . .
H23 H 0.2066 0.4503 0.4716 0.057 Uiso 1 1 calc R . .
C24 C 0.1937(3) 0.37231(11) 0.49683(14) 0.0557(8) Uani 1 1 d . . .
H24 H 0.1582 0.3781 0.5419 0.067 Uiso 1 1 calc R . .
C25 C 0.2160(3) 0.32042(10) 0.47435(14) 0.0542(8) Uani 1 1 d . . .
H25 H 0.1967 0.2909 0.5038 0.065 Uiso 1 1 calc R . .
C26 C 0.2666(3) 0.31278(9) 0.40848(12) 0.0362(5) Uani 1 1 d . . .
C27 C 0.3014(2) 0.26152(9) 0.37186(12) 0.0347(5) Uani 1 1 d . . .
C28 C 0.3562(2) 0.27897(8) 0.30462(11) 0.0270(5) Uani 1 1 d . . .
C29 C 0.9574(2) 0.10541(8) 0.18208(12) 0.0319(5) Uani 1 1 d . . .
C30 C 0.8313(2) 0.12150(8) 0.19605(13) 0.0346(5) Uani 1 1 d . . .
H30 H 0.7558 0.0977 0.1884 0.042 Uiso 1 1 calc R . .
C31 C 0.8161(2) 0.17281(8) 0.22138(12) 0.0325(5) Uani 1 1 d . . .
H31 H 0.7294 0.1840 0.2313 0.039 Uiso 1 1 calc R . .
C32 C 0.9254(2) 0.20828(8) 0.23260(11) 0.0243(4) Uani 1 1 d . . .
C33 C 1.0521(2) 0.18999(8) 0.21991(12) 0.0321(5) Uani 1 1 d . . .
H33 H 1.1289 0.2131 0.2291 0.039 Uiso 1 1 calc R . .
C34 C 1.0686(2) 0.13890(8) 0.19421(13) 0.0344(5) Uani 1 1 d . . .
H34 H 1.1553 0.1271 0.1851 0.041 Uiso 1 1 calc R . .
C35 C 0.9055(2) 0.26361(8) 0.25652(11) 0.0254(4) Uani 1 1 d . . .
C36 C 0.9399(2) 0.30964(8) 0.22098(11) 0.0241(4) Uani 1 1 d . . .
C37 C 0.9880(2) 0.31706(8) 0.15006(11) 0.0263(5) Uani 1 1 d . . .
C38 C 1.0872(2) 0.29572(9) 0.11785(13) 0.0371(5) Uani 1 1 d . . .
H38 H 1.1539 0.2707 0.1399 0.044 Uiso 1 1 calc R . .
C39 C 1.0739(3) 0.31765(9) 0.04390(13) 0.0402(6) Uani 1 1 d . . .
H39 H 1.1291 0.3097 0.0071 0.048 Uiso 1 1 calc R . .
C40 C 0.9699(3) 0.35103(10) 0.03697(13) 0.0424(6) Uani 1 1 d . . .
H40 H 0.9382 0.3715 -0.0068 0.051 Uiso 1 1 calc R . .
C41 C 0.7887(2) 0.43096(8) 0.20538(11) 0.0246(4) Uani 1 1 d . . .
C42 C 0.8054(2) 0.48186(8) 0.16497(11) 0.0257(4) Uani 1 1 d . . .
C43 C 0.9075(2) 0.48881(8) 0.12185(12) 0.0304(5) Uani 1 1 d . . .
H43 H 0.9745 0.4619 0.1206 0.036 Uiso 1 1 calc R . .
C44 C 0.9111(3) 0.53509(9) 0.08071(13) 0.0392(6) Uani 1 1 d . . .
H44 H 0.9793 0.5395 0.0500 0.047 Uiso 1 1 calc R . .
C45 C 0.8160(3) 0.57509(9) 0.08392(13) 0.0432(6) Uani 1 1 d . . .
H45 H 0.8193 0.6069 0.0558 0.052 Uiso 1 1 calc R . .
C46 C 0.7162(3) 0.56854(9) 0.12812(13) 0.0415(6) Uani 1 1 d . . .
H46 H 0.6522 0.5963 0.1313 0.050 Uiso 1 1 calc R . .
C47 C 0.7092(2) 0.52180(8) 0.16769(12) 0.0329(5) Uani 1 1 d . . .
H47 H 0.6387 0.5169 0.1968 0.039 Uiso 1 1 calc R . .
C48 C 0.8362(2) 0.33569(8) 0.31666(11) 0.0264(5) Uani 1 1 d . . .
C49 C 0.7634(2) 0.35783(8) 0.37420(11) 0.0282(5) Uani 1 1 d . . .
C50 C 0.7356(2) 0.40834(9) 0.39648(12) 0.0341(5) Uani 1 1 d . . .
H50 H 0.7692 0.4388 0.3741 0.041 Uiso 1 1 calc R . .
C51 C 0.6561(3) 0.41361(9) 0.45337(12) 0.0379(6) Uani 1 1 d . . .
H51 H 0.6366 0.4482 0.4701 0.045 Uiso 1 1 calc R . .
C52 C 0.6058(2) 0.36983(9) 0.48553(12) 0.0381(6) Uani 1 1 d . . .
H52 H 0.5509 0.3746 0.5234 0.046 Uiso 1 1 calc R . .
C53 C 0.6345(2) 0.31837(9) 0.46304(12) 0.0346(5) Uani 1 1 d . . .
H53 H 0.5996 0.2880 0.4850 0.041 Uiso 1 1 calc R . .
C54 C 0.7145(2) 0.31267(8) 0.40837(11) 0.0292(5) Uani 1 1 d . . .
C55 C 0.7595(2) 0.26207(8) 0.37329(11) 0.0291(5) Uani 1 1 d . . .
C56 C 0.8378(2) 0.28096(8) 0.31595(11) 0.0271(5) Uani 1 1 d . . .
Br1 Br 0.47776(3) 0.030068(10) 0.135296(17) 0.05547(10) Uani 1 1 d . . .
Br2 Br 0.97740(3) 0.035108(9) 0.145343(15) 0.04807(10) Uani 1 1 d . . .
N1 N 0.39502(17) 0.35019(6) 0.23955(9) 0.0251(4) Uani 1 1 d . . .
N2 N 0.40159(17) 0.40201(6) 0.21405(9) 0.0262(4) Uani 1 1 d . . .
H2A H 0.4813 0.4160 0.2097 0.031 Uiso 1 1 calc R . .
N3 N 0.89835(18) 0.35349(6) 0.26037(9) 0.0256(4) Uani 1 1 d . . .
N4 N 0.90630(18) 0.40625(6) 0.23810(9) 0.0248(4) Uani 1 1 d . . .
H4 H 0.9850 0.4233 0.2449 0.030 Uiso 1 1 calc R . .
O1 O 0.40347(19) 0.33126(8) 0.06927(10) 0.0563(5) Uani 1 1 d . . .
O2 O 0.17742(15) 0.41752(6) 0.21260(9) 0.0351(4) Uani 1 1 d . . .
O3 O 0.2858(2) 0.21650(6) 0.39429(9) 0.0470(5) Uani 1 1 d . . .
O4 O 0.91354(17) 0.35228(6) 0.10109(9) 0.0423(4) Uani 1 1 d . . .
O5 O 0.67681(15) 0.41291(6) 0.21113(9) 0.0349(4) Uani 1 1 d . . .
O6 O 0.73221(18) 0.21677(6) 0.39007(9) 0.0402(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'
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 121.6(2) . . ?
C6 C1 Br1 119.29(16) . . ?
C2 C1 Br1 119.12(17) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.43(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.26(19) . . ?
C3 C4 C7 120.65(18) . . ?
C5 C4 C7 121.08(18) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C8 C7 C28 105.67(17) . . ?
C8 C7 C4 125.36(18) . . ?
C28 C7 C4 128.89(17) . . ?
C7 C8 N1 108.07(17) . . ?
C7 C8 C9 130.01(18) . . ?
N1 C8 C9 121.85(17) . . ?
C10 C9 O1 110.09(19) . . ?
C10 C9 C8 132.0(2) . . ?
O1 C9 C8 117.75(18) . . ?
C9 C10 C11 106.6(2) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
C12 C11 C10 106.2(2) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
C11 C12 O1 111.2(2) . . ?
C11 C12 H12 124.4 . . ?
O1 C12 H12 124.4 . . ?
O2 C13 N2 122.30(18) . . ?
O2 C13 C14 122.99(18) . . ?
N2 C13 C14 114.70(17) . . ?
C19 C14 C15 119.9(2) . . ?
C19 C14 C13 119.79(18) . . ?
C15 C14 C13 120.23(18) . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.1(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N1 C20 C28 108.28(17) . . ?
N1 C20 C21 138.14(19) . . ?
C28 C20 C21 113.56(17) . . ?
C22 C21 C26 121.0(2) . . ?
C22 C21 C20 134.7(2) . . ?
C26 C21 C20 104.25(18) . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.1(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 C27 129.6(2) . . ?
C21 C26 C27 110.26(18) . . ?
O3 C27 C28 129.2(2) . . ?
O3 C27 C26 126.29(19) . . ?
C28 C27 C26 104.47(18) . . ?
C20 C28 C7 108.68(17) . . ?
C20 C28 C27 107.44(18) . . ?
C7 C28 C27 143.75(19) . . ?
C34 C29 C30 121.4(2) . . ?
C34 C29 Br2 119.55(17) . . ?
C30 C29 Br2 119.07(17) . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 117.92(19) . . ?
C33 C32 C35 121.76(18) . . ?
C31 C32 C35 120.31(19) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C29 C34 C33 118.9(2) . . ?
C29 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C56 106.07(17) . . ?
C36 C35 C32 126.17(17) . . ?
C56 C35 C32 127.57(17) . . ?
C35 C36 N3 107.45(16) . . ?
C35 C36 C37 130.99(18) . . ?
N3 C36 C37 120.83(17) . . ?
C38 C37 O4 109.44(18) . . ?
C38 C37 C36 135.0(2) . . ?
O4 C37 C36 115.44(17) . . ?
C37 C38 C39 107.1(2) . . ?
C37 C38 H38 126.5 . . ?
C39 C38 H38 126.5 . . ?
C40 C39 C38 106.3(2) . . ?
C40 C39 H39 126.8 . . ?
C38 C39 H39 126.8 . . ?
C39 C40 O4 111.0(2) . . ?
C39 C40 H40 124.5 . . ?
O4 C40 H40 124.5 . . ?
O5 C41 N4 121.24(18) . . ?
O5 C41 C42 122.45(19) . . ?
N4 C41 C42 116.28(17) . . ?
C43 C42 C47 119.92(19) . . ?
C43 C42 C41 122.19(18) . . ?
C47 C42 C41 117.77(19) . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.8(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N3 C48 C56 108.43(17) . . ?
N3 C48 C49 138.38(18) . . ?
C56 C48 C49 113.10(17) . . ?
C50 C49 C54 120.80(19) . . ?
C50 C49 C48 134.67(19) . . ?
C54 C49 C48 104.51(18) . . ?
C49 C50 C51 117.9(2) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 H50 121.1 . . ?
C52 C51 C50 121.5(2) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 120.6(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 118.4(2) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C53 C54 C49 120.8(2) . . ?
C53 C54 C55 129.22(19) . . ?
C49 C54 C55 109.96(17) . . ?
O6 C55 C56 129.8(2) . . ?
O6 C55 C54 125.65(18) . . ?
C56 C55 C54 104.53(17) . . ?
C48 C56 C35 108.66(17) . . ?
C48 C56 C55 107.86(17) . . ?
C35 C56 C55 143.25(19) . . ?
C20 N1 N2 127.52(16) . . ?
C20 N1 C8 109.29(16) . . ?
N2 N1 C8 123.12(16) . . ?
C13 N2 N1 120.44(16) . . ?
C13 N2 H2A 119.8 . . ?
N1 N2 H2A 119.8 . . ?
C48 N3 N4 126.04(16) . . ?
C48 N3 C36 109.34(16) . . ?
N4 N3 C36 124.20(15) . . ?
C41 N4 N3 118.16(16) . . ?
C41 N4 H4 120.9 . . ?
N3 N4 H4 120.9 . . ?
C12 O1 C9 106.0(2) . . ?
C40 O4 C37 106.16(17) . . ?
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 1.380(3) . ?
C1 C2 1.385(3) . ?
C1 Br1 1.903(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C7 1.477(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 C28 1.431(3) . ?
C8 N1 1.400(3) . ?
C8 C9 1.451(3) . ?
C9 C10 1.333(3) . ?
C9 O1 1.365(3) . ?
C10 C11 1.430(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.318(4) . ?
C11 H11 0.9500 . ?
C12 O1 1.361(3) . ?
C12 H12 0.9500 . ?
C13 O2 1.222(2) . ?
C13 N2 1.349(3) . ?
C13 C14 1.491(3) . ?
C14 C19 1.382(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N1 1.352(2) . ?
C20 C28 1.371(3) . ?
C20 C21 1.465(3) . ?
C21 C22 1.374(3) . ?
C21 C26 1.413(3) . ?
C22 C23 1.401(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.512(3) . ?
C27 O3 1.219(3) . ?
C27 C28 1.477(3) . ?
C29 C34 1.375(3) . ?
C29 C30 1.377(3) . ?
C29 Br2 1.906(2) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 C35 1.477(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 C56 1.426(3) . ?
C36 N3 1.409(2) . ?
C36 C37 1.452(3) . ?
C37 C38 1.336(3) . ?
C37 O4 1.374(2) . ?
C38 C39 1.430(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.319(3) . ?
C39 H39 0.9500 . ?
C40 O4 1.368(3) . ?
C40 H40 0.9500 . ?
C41 O5 1.219(2) . ?
C41 N4 1.365(3) . ?
C41 C42 1.494(3) . ?
C42 C43 1.388(3) . ?
C42 C47 1.390(3) . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 N3 1.350(2) . ?
C48 C56 1.373(3) . ?
C48 C49 1.470(3) . ?
C49 C50 1.371(3) . ?
C49 C54 1.414(3) . ?
C50 C51 1.402(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.397(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.519(3) . ?
C55 O6 1.218(3) . ?
C55 C56 1.473(3) . ?
N1 N2 1.384(2) . ?
N2 H2A 0.8800 . ?
N3 N4 1.389(2) . ?
N4 H4 0.8800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352506
