#------------------------------------------------------------------------------
#$Date: 2026-03-05 01:24:53 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304801 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/10/7161024.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_7161024
loop_
_publ_author_name
'Zhang, Yajuan'
'Chai, Fuxiang'
'Hu, Qiong'
'Chang, Meng'
'Qiang, Ruihua'
'Hu, Yimin'
_publ_section_title
;
 Three-component tandem benzyl-C(sp³)-H functionalization
 via thermally generated arynes with phenazine.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1231
_journal_page_last               1236
_journal_paper_doi               10.1039/d5ob01818h
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C50 H44 N2 O4'
_chemical_formula_sum            'C50 H44 N2 O4'
_chemical_formula_weight         736.87
_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   geom
_audit_creation_date             2025-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.295(2)
_cell_angle_beta                 108.766(2)
_cell_angle_gamma                92.511(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7014(9)
_cell_length_b                   12.8424(8)
_cell_length_c                   14.1011(10)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.119
_cell_measurement_theta_min      2.725
_cell_volume                     2067.5(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.563
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0865 before and 0.0701 after correction. The Ratio of minimum to maximum transmission is 0.8244. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1187P)²+1.0038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4266
_reflns_number_total             7251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01818h2.cif
_cod_data_source_block           mo_20250410b_0m_a
_cod_database_code               7161024
_shelx_shelxl_version_number     2018/3
_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   0.990
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C24 \\sim C23: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C24 \\sim C23 \\sim O4 \\sim C22 \\sim O3: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C44(H44A,H44B), C17(H17A,H17B), C23(H23A,H23B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C42(H42), C39(H39), C12(H12), C36(H36), C31(H31), C41(H41),
 C40(H40), C26(H26), C34(H34), C46(H46), C35(H35), C1(H1), C50(H50), C47(H47),
 C30(H30), C27(H27), C48(H48), C5(H5), C6(H6), C2(H2), C49(H49)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_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
O2 O 0.7786(2) 0.4997(2) 0.56963(19) 0.0779(7) Uani 1 1 d . . . . .
N2 N 0.6535(2) -0.0211(2) 0.47421(19) 0.0584(6) Uani 1 1 d . . . . .
N1 N 0.5535(2) 0.1160(2) 0.36193(18) 0.0570(6) Uani 1 1 d . . . . .
O4 O 0.8597(2) 0.5842(2) 0.4071(2) 0.0930(6) Uani 1 1 d . U . . .
O3 O 0.9011(2) 0.4152(2) 0.3590(3) 0.0964(7) Uani 1 1 d . U . . .
O1 O 0.6374(3) 0.5723(3) 0.4843(2) 0.1083(10) Uani 1 1 d . . . . .
C38 C 0.6514(2) -0.0410(2) 0.3705(2) 0.0537(7) Uani 1 1 d . . . . .
C18 C 0.5423(3) 0.3543(3) 0.2596(2) 0.0599(8) Uani 1 1 d . . . . .
C32 C 0.5821(2) 0.1503(3) 0.4728(2) 0.0544(7) Uani 1 1 d . . . . .
C14 C 0.5833(3) 0.2825(3) 0.3154(2) 0.0566(8) Uani 1 1 d . . . . .
C43 C 0.6019(2) 0.0289(2) 0.3137(2) 0.0525(7) Uani 1 1 d . . . . .
C10 C 0.4314(3) 0.3353(3) 0.1901(2) 0.0596(8) Uani 1 1 d . . . . .
C37 C 0.6329(2) 0.0808(3) 0.5289(2) 0.0547(7) Uani 1 1 d . . . . .
C13 C 0.5133(2) 0.1917(3) 0.3054(2) 0.0554(7) Uani 1 1 d . . . . .
C9 C 0.3961(3) 0.4145(3) 0.1372(3) 0.0662(9) Uani 1 1 d . . . . .
C33 C 0.5557(3) 0.2484(3) 0.5253(3) 0.0650(8) Uani 1 1 d . . . . .
H33 H 0.521209 0.294187 0.487886 0.078 Uiso 1 1 calc R . . . .
C42 C 0.5991(3) 0.0096(3) 0.2114(2) 0.0638(8) Uani 1 1 d . . . . .
H42 H 0.566978 0.056079 0.173698 0.077 Uiso 1 1 calc R . . . .
C39 C 0.6950(3) -0.1286(3) 0.3216(3) 0.0645(8) Uani 1 1 d . . . . .
H39 H 0.727786 -0.175483 0.358514 0.077 Uiso 1 1 calc R . . . .
C45 C 0.8189(3) -0.0916(2) 0.5765(2) 0.0567(8) Uani 1 1 d . . . . .
C11 C 0.3599(3) 0.2405(3) 0.1770(2) 0.0594(8) Uani 1 1 d . . . . .
C15 C 0.7064(2) 0.3198(3) 0.3805(3) 0.0614(8) Uani 1 1 d . . . . .
H15A H 0.753307 0.277471 0.346777 0.074 Uiso 1 1 calc R . . . .
H15B H 0.723106 0.313228 0.450478 0.074 Uiso 1 1 calc R . . . .
C12 C 0.4028(3) 0.1721(3) 0.2360(2) 0.0601(8) Uani 1 1 d . . . . .
H12 H 0.355921 0.110662 0.228981 0.072 Uiso 1 1 calc R . . . .
C25 C 0.2416(3) 0.2136(3) 0.1026(2) 0.0645(9) Uani 1 1 d . . . . .
C44 C 0.6931(3) -0.1000(3) 0.5288(3) 0.0652(9) Uani 1 1 d . . . . .
H44A H 0.663704 -0.173139 0.479532 0.078 Uiso 1 1 calc R . . . .
H44B H 0.661957 -0.091357 0.584523 0.078 Uiso 1 1 calc R . . . .
C8 C 0.3720(3) 0.4839(3) 0.0953(3) 0.0700(9) Uani 1 1 d . . . . .
C19 C 0.7068(3) 0.5136(3) 0.4831(3) 0.0684(9) Uani 1 1 d . . . . .
C36 C 0.6592(3) 0.1149(3) 0.6376(2) 0.0708(9) Uani 1 1 d . . . . .
H36 H 0.695523 0.070853 0.676243 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8390(3) 0.4759(4) 0.3829(4) 0.0873(7) Uani 1 1 d . U . . .
C7 C 0.3406(3) 0.5651(3) 0.0438(3) 0.0677(9) Uani 1 1 d . . . . .
C31 C 0.1570(3) 0.1706(3) 0.1287(3) 0.0761(10) Uani 1 1 d . . . . .
H31 H 0.174764 0.160183 0.194425 0.091 Uiso 1 1 calc R . . . .
C16 C 0.7243(3) 0.4406(3) 0.3851(3) 0.0620(8) Uani 1 1 d . . . . .
C17 C 0.6314(3) 0.4486(3) 0.2845(3) 0.0693(9) Uani 1 1 d . . . . .
H17A H 0.602740 0.517984 0.298563 0.083 Uiso 1 1 calc R . . . .
H17B H 0.659801 0.440701 0.227102 0.083 Uiso 1 1 calc R . . . .
C41 C 0.6441(3) -0.0787(3) 0.1646(3) 0.0768(10) Uani 1 1 d . . . . .
H41 H 0.642407 -0.090798 0.095880 0.092 Uiso 1 1 calc R . . . .
C40 C 0.6909(3) -0.1478(3) 0.2189(3) 0.0733(10) Uani 1 1 d . . . . .
H40 H 0.719803 -0.207559 0.186881 0.088 Uiso 1 1 calc R . . . .
C26 C 0.2111(3) 0.2265(3) 0.0033(2) 0.0775(10) Uani 1 1 d . . . . .
H26 H 0.265798 0.253934 -0.017718 0.093 Uiso 1 1 calc R . . . .
C34 C 0.5808(3) 0.2788(3) 0.6342(3) 0.0786(10) Uani 1 1 d . . . . .
H34 H 0.562059 0.344210 0.669000 0.094 Uiso 1 1 calc R . . . .
C46 C 0.8922(3) -0.0031(3) 0.5894(3) 0.0733(10) Uani 1 1 d . . . . .
H46 H 0.864599 0.054997 0.566963 0.088 Uiso 1 1 calc R . . . .
C3 C 0.2794(4) 0.7267(4) -0.0535(3) 0.0826(11) Uani 1 1 d . . . . .
C35 C 0.6327(3) 0.2125(4) 0.6894(3) 0.0832(11) Uani 1 1 d . . . . .
H35 H 0.650293 0.233056 0.762021 0.100 Uiso 1 1 calc R . . . .
C1 C 0.4197(4) 0.6458(4) 0.0495(3) 0.0938(13) Uani 1 1 d . . . . .
H1 H 0.495198 0.646849 0.086311 0.113 Uiso 1 1 calc R . . . .
C50 C 0.8641(4) -0.1764(3) 0.6101(3) 0.0824(11) Uani 1 1 d . . . . .
H50 H 0.816523 -0.238252 0.601146 0.099 Uiso 1 1 calc R . . . .
C47 C 1.0073(3) 0.0009(4) 0.6356(3) 0.0871(12) Uani 1 1 d . . . . .
H47 H 1.055586 0.061381 0.642855 0.104 Uiso 1 1 calc R . . . .
C30 C 0.0464(3) 0.1424(4) 0.0598(3) 0.0904(12) Uani 1 1 d . . . . .
H30 H -0.008484 0.114106 0.080129 0.108 Uiso 1 1 calc R . . . .
C27 C 0.1012(4) 0.1994(4) -0.0647(3) 0.0928(13) Uani 1 1 d . . . . .
H27 H 0.083390 0.210690 -0.130045 0.111 Uiso 1 1 calc R . . . .
C28 C 0.0170(3) 0.1562(4) -0.0391(3) 0.0912(13) Uani 1 1 d . . . . .
C48 C 1.0505(4) -0.0813(4) 0.6704(3) 0.0968(13) Uani 1 1 d . . . . .
H48 H 1.127668 -0.076787 0.702867 0.116 Uiso 1 1 calc R . . . .
C5 C 0.2016(4) 0.6474(4) -0.0595(4) 0.1023(14) Uani 1 1 d . . . . .
H5 H 0.126248 0.647023 -0.096612 0.123 Uiso 1 1 calc R . . . .
C6 C 0.2307(3) 0.5670(4) -0.0121(4) 0.0936(13) Uani 1 1 d . . . . .
H6 H 0.174979 0.513549 -0.018194 0.112 Uiso 1 1 calc R . . . .
C23 C 0.9637(4) 0.6306(4) 0.4027(4) 0.1000(8) Uani 1 1 d . U . . .
H23A H 1.004117 0.687168 0.468903 0.120 Uiso 1 1 calc R . . . .
H23B H 1.010641 0.573796 0.393069 0.120 Uiso 1 1 calc R . . . .
C20 C 0.7628(4) 0.5545(4) 0.6691(3) 0.0985(13) Uani 1 1 d . . . . .
H20A H 0.774805 0.633393 0.684041 0.118 Uiso 1 1 calc R . . . .
H20B H 0.686820 0.532598 0.664500 0.118 Uiso 1 1 calc R . . . .
C2 C 0.3885(4) 0.7246(4) 0.0015(4) 0.0999(14) Uani 1 1 d . . . . .
H2 H 0.443714 0.778106 0.006872 0.120 Uiso 1 1 calc R . . . .
C49 C 0.9795(4) -0.1705(4) 0.6571(4) 0.1028(15) Uani 1 1 d . . . . .
H49 H 1.008264 -0.228175 0.679601 0.123 Uiso 1 1 calc R . . . .
C29 C -0.1030(4) 0.1266(5) -0.1168(4) 0.1284(19) Uani 1 1 d . . . . .
H29A H -0.105021 0.073799 -0.181141 0.193 Uiso 1 1 calc GR . . . .
H29B H -0.129483 0.191377 -0.131205 0.193 Uiso 1 1 calc GR . . . .
H29C H -0.150166 0.096035 -0.087157 0.193 Uiso 1 1 calc GR . . . .
C4 C 0.2451(5) 0.8139(5) -0.1057(5) 0.133(2) Uani 1 1 d . . . . .
H4A H 0.169330 0.791833 -0.154549 0.200 Uiso 1 1 calc GR . . . .
H4B H 0.294579 0.823371 -0.142724 0.200 Uiso 1 1 calc GR . . . .
H4C H 0.249740 0.881902 -0.052999 0.200 Uiso 1 1 calc GR . . . .
C21 C 0.8435(5) 0.5232(5) 0.7529(4) 0.132(2) Uani 1 1 d . . . . .
H21A H 0.836796 0.444739 0.733715 0.198 Uiso 1 1 calc GR . . . .
H21B H 0.828566 0.551356 0.817150 0.198 Uiso 1 1 calc GR . . . .
H21C H 0.918341 0.553100 0.762805 0.198 Uiso 1 1 calc GR . . . .
C24 C 0.9425(4) 0.6758(4) 0.3196(5) 0.1203(12) Uani 1 1 d . U . . .
H24A H 0.904524 0.619403 0.253905 0.180 Uiso 1 1 calc GR . . . .
H24B H 1.012376 0.706815 0.319075 0.180 Uiso 1 1 calc GR . . . .
H24C H 0.896124 0.732116 0.329184 0.180 Uiso 1 1 calc GR . . . .
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'
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
C19 O2 C20 116.5(3) . . ?
C38 N2 C44 119.2(3) . . ?
C37 N2 C38 119.9(2) . . ?
C37 N2 C44 120.3(3) . . ?
C32 N1 C13 119.1(2) . . ?
C43 N1 C32 119.4(2) . . ?
C43 N1 C13 117.3(2) . . ?
C22 O4 C23 117.6(3) . . ?
N2 C38 C43 119.2(3) . . ?
C39 C38 N2 122.0(3) . . ?
C39 C38 C43 118.8(3) . . ?
C14 C18 C10 121.4(3) . . ?
C14 C18 C17 111.2(3) . . ?
C10 C18 C17 127.3(3) . . ?
C37 C32 N1 118.8(3) . . ?
C33 C32 N1 121.1(3) . . ?
C33 C32 C37 119.9(3) . . ?
C18 C14 C15 110.3(3) . . ?
C13 C14 C18 120.1(3) . . ?
C13 C14 C15 129.5(3) . . ?
C38 C43 N1 119.0(3) . . ?
C42 C43 N1 121.5(3) . . ?
C42 C43 C38 119.5(3) . . ?
C18 C10 C9 117.5(3) . . ?
C18 C10 C11 118.8(3) . . ?
C11 C10 C9 123.7(3) . . ?
C32 C37 N2 119.5(3) . . ?
C36 C37 N2 122.3(3) . . ?
C36 C37 C32 118.2(3) . . ?
C14 C13 N1 121.3(3) . . ?
C14 C13 C12 118.7(3) . . ?
C12 C13 N1 119.9(3) . . ?
C8 C9 C10 176.6(4) . . ?
C32 C33 C34 120.3(3) . . ?
C43 C42 C41 120.4(3) . . ?
C40 C39 C38 121.2(3) . . ?
C46 C45 C44 123.4(3) . . ?
C46 C45 C50 117.4(3) . . ?
C50 C45 C44 119.2(3) . . ?
C10 C11 C25 121.8(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C25 120.0(3) . . ?
C14 C15 C16 103.4(2) . . ?
C11 C12 C13 122.7(3) . . ?
C31 C25 C11 120.8(3) . . ?
C31 C25 C26 116.8(3) . . ?
C26 C25 C11 122.4(3) . . ?
N2 C44 C45 115.6(3) . . ?
C9 C8 C7 178.6(4) . . ?
O2 C19 C16 110.3(3) . . ?
O1 C19 O2 123.5(3) . . ?
O1 C19 C16 126.1(3) . . ?
C35 C36 C37 121.6(3) . . ?
O4 C22 C16 110.9(3) . . ?
O3 C22 O4 124.0(4) . . ?
O3 C22 C16 125.1(4) . . ?
C1 C7 C8 121.3(3) . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 C1 117.0(3) . . ?
C25 C31 C30 122.0(3) . . ?
C15 C16 C17 105.0(3) . . ?
C19 C16 C15 109.6(3) . . ?
C19 C16 C17 109.5(3) . . ?
C22 C16 C15 112.8(3) . . ?
C22 C16 C19 110.6(3) . . ?
C22 C16 C17 109.1(3) . . ?
C18 C17 C16 103.0(3) . . ?
C40 C41 C42 120.3(3) . . ?
C41 C40 C39 119.7(3) . . ?
C27 C26 C25 121.2(4) . . ?
C35 C34 C33 119.9(3) . . ?
C45 C46 C47 120.8(3) . . ?
C5 C3 C2 117.3(4) . . ?
C5 C3 C4 120.8(4) . . ?
C2 C3 C4 121.9(4) . . ?
C34 C35 C36 120.0(3) . . ?
C2 C1 C7 120.9(4) . . ?
C45 C50 C49 120.9(4) . . ?
C48 C47 C46 121.4(4) . . ?
C28 C30 C31 120.6(4) . . ?
C28 C27 C26 122.1(4) . . ?
C30 C28 C29 122.3(5) . . ?
C27 C28 C30 117.3(3) . . ?
C27 C28 C29 120.4(4) . . ?
C47 C48 C49 118.8(4) . . ?
C3 C5 C6 121.9(4) . . ?
C7 C6 C5 120.9(4) . . ?
C24 C23 O4 111.1(4) . . ?
C21 C20 O2 108.3(4) . . ?
C3 C2 C1 121.9(4) . . ?
C48 C49 C50 120.6(4) . . ?
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
O2 C19 1.332(4) . ?
O2 C20 1.464(4) . ?
N2 C38 1.403(4) . ?
N2 C37 1.402(4) . ?
N2 C44 1.451(4) . ?
N1 C32 1.416(4) . ?
N1 C43 1.412(4) . ?
N1 C13 1.434(4) . ?
O4 C22 1.329(5) . ?
O4 C23 1.452(5) . ?
O3 C22 1.191(4) . ?
O1 C19 1.185(4) . ?
C38 C43 1.405(4) . ?
C38 C39 1.384(4) . ?
C18 C14 1.387(4) . ?
C18 C10 1.397(4) . ?
C18 C17 1.503(5) . ?
C32 C37 1.398(4) . ?
C32 C33 1.386(4) . ?
C14 C13 1.380(4) . ?
C14 C15 1.511(4) . ?
C43 C42 1.382(4) . ?
C10 C9 1.429(5) . ?
C10 C11 1.418(5) . ?
C37 C36 1.391(4) . ?
C13 C12 1.392(4) . ?
C9 C8 1.199(5) . ?
C33 C34 1.396(5) . ?
C42 C41 1.389(5) . ?
C39 C40 1.383(5) . ?
C45 C44 1.507(4) . ?
C45 C46 1.368(4) . ?
C45 C50 1.382(4) . ?
C11 C12 1.386(4) . ?
C11 C25 1.488(4) . ?
C15 C16 1.537(4) . ?
C25 C31 1.383(5) . ?
C25 C26 1.387(4) . ?
C8 C7 1.432(5) . ?
C19 C16 1.525(5) . ?
C36 C35 1.377(5) . ?
C22 C16 1.520(5) . ?
C7 C1 1.378(5) . ?
C7 C6 1.369(5) . ?
C31 C30 1.389(5) . ?
C16 C17 1.559(4) . ?
C41 C40 1.364(5) . ?
C26 C27 1.378(5) . ?
C34 C35 1.363(5) . ?
C46 C47 1.387(5) . ?
C3 C5 1.352(6) . ?
C3 C2 1.359(6) . ?
C3 C4 1.512(5) . ?
C1 C2 1.373(6) . ?
C50 C49 1.389(6) . ?
C47 C48 1.349(6) . ?
C30 C28 1.388(6) . ?
C27 C28 1.375(6) . ?
C28 C29 1.519(5) . ?
C48 C49 1.357(6) . ?
C5 C6 1.383(5) . ?
C23 C24 1.405(6) . ?
C20 C21 1.459(6) . ?
