#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/96/7159652.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_7159652
loop_
_publ_author_name
'Dahiya, Pooja'
'Yadav, Anoop'
'Peddinti, Rama Krishna'
_publ_section_title
;
 Spirocyclization and Michael addition of 3-benzylidene succinimides:
 route to spirocyclopentapyrrolidine-tetraones and benzylidene
 N-arylpyrrolidine-diones.
;
_journal_issue                   46
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9192
_journal_page_last               9199
_journal_paper_doi               10.1039/d3ob01629c
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C32 H24 Br N3 O4'
_chemical_formula_sum            'C32 H24 Br N3 O4'
_chemical_formula_weight         594.976
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-06-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                101.19(14)
_cell_angle_beta                 94.84(15)
_cell_angle_gamma                107.4(2)
_cell_formula_units_Z            2
_cell_length_a                   12.80(14)
_cell_length_b                   12.93(15)
_cell_length_c                   18.3(2)
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      15.11
_cell_measurement_theta_min      2.30
_cell_volume                     2802(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4918
_diffrn_reflns_av_unetI/netI     0.4572
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81261
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        24.9990
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2450
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1757 before and 0.1072 after correction.
The Ratio of minimum to maximum transmission is 0.3286.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             1219.948
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.9933
_refine_diff_density_min         -1.0156
_refine_diff_density_rms         0.2063
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.0125
_refine_ls_extinction_coef       0.0044
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0067
_refine_ls_R_factor_all          0.2491
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2825
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3109
_reflns_number_total             9881
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ob01629c2.cif
_cod_data_source_block           pd652
_cod_depositor_comments
;
Adding full bibliography for 7159651--7159652.cif.

2024-12-16
Formula fixed to be consistent with
Z value                 miguel
;
_cod_original_formula_sum            'C64 H50 Br2 N6 O8'
_cod_original_formula_weight         1190.953
_cod_original_formula_moiety         'C32 H26 Br N3 O4, C32 H24 Br N3 O4'
_cod_original_cell_volume        2809(57)
_cod_database_code               7159652
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Br1 Br 0.27133(13) 0.24820(10) 0.38299(9) 0.1445(8) Uani 1.000000 .
O1 O 0.6367(5) 0.2327(4) 0.3296(4) 0.0623(18) Uani 1.000000 .
O2 O 0.7257(5) 0.4481(4) 0.3493(3) 0.0654(18) Uani 1.000000 .
H005 H 0.705(6) 0.3799(5) 0.337(3) 0.098(3) Uiso 1.000000 GR
O3 O 0.6899(5) 0.3651(6) 0.0751(4) 0.078(2) Uani 1.000000 .
O4 O 0.4935(5) -0.0264(5) 0.1224(4) 0.078(2) Uani 1.000000 .
N1 N 0.6381(7) 0.6302(6) 0.2454(5) 0.063(2) Uani 1.000000 .
N2 N 0.6958(7) 0.6015(5) 0.3048(5) 0.057(2) Uani 1.000000 .
N3 N 0.5587(5) 0.0843(5) 0.2380(4) 0.0499(19) Uani 1.000000 .
C1 C 0.7331(8) 0.4349(8) 0.0289(7) 0.080(3) Uani 1.000000 .
H01n H 0.7707(8) 0.5108(8) 0.0455(7) 0.095(4) Uiso 1.000000 R
C2 C 0.7147(9) 0.3818(10) -0.0388(7) 0.083(3) Uani 1.000000 .
H01S H 0.7339(9) 0.4093(10) -0.0807(7) 0.099(4) Uiso 1.000000 R
C3 C 0.6593(8) 0.2730(8) -0.0363(6) 0.071(3) Uani 1.000000 .
H017 H 0.6367(8) 0.2133(8) -0.0780(6) 0.086(4) Uiso 1.000000 R
C4 C 0.6431(7) 0.2650(7) 0.0314(7) 0.062(3) Uani 1.000000 .
C5 C 0.5951(7) 0.1725(7) 0.0652(6) 0.058(3) Uani 1.000000 .
H00X H 0.5664(7) 0.1041(7) 0.0309(6) 0.069(3) Uiso 1.000000 R
C6 C 0.7758(8) 0.6836(7) 0.3587(6) 0.056(3) Uani 1.000000 .
C7 C 0.5039(8) 0.5369(7) 0.1283(6) 0.085(3) Uani 1.000000 .
H01p H 0.494(4) 0.6084(19) 0.1332(16) 0.128(5) Uiso 1.000000 GR
H01q H 0.541(3) 0.523(5) 0.0858(8) 0.128(5) Uiso 1.000000 GR
H01z H 0.433(2) 0.480(4) 0.121(2) 0.128(5) Uiso 1.000000 GR
C8 C 0.5759(8) 0.5355(7) 0.2016(6) 0.056(3) Uani 1.000000 .
C9 C 0.5937(7) 0.4457(6) 0.2325(6) 0.052(2) Uani 1.000000 .
C10 C 0.6728(8) 0.4898(6) 0.2977(6) 0.053(3) Uani 1.000000 .
C11 C 0.5402(7) 0.3306(6) 0.1927(5) 0.059(3) Uani 1.000000 .
H00Z H 0.5308(7) 0.3320(6) 0.1393(5) 0.071(3) Uiso 1.000000 R
C12 C 0.4268(7) 0.2696(6) 0.2074(6) 0.054(3) Uani 1.000000 .
C13 C 0.4055(8) 0.2843(6) 0.2773(6) 0.063(3) Uani 1.000000 .
H018 H 0.4582(8) 0.3328(6) 0.3170(6) 0.076(3) Uiso 1.000000 R
C14 C 0.3041(9) 0.2260(7) 0.2884(6) 0.074(3) Uani 1.000000 .
C15 C 0.2228(9) 0.1552(8) 0.2326(8) 0.089(4) Uani 1.000000 .
H022 H 0.1535(9) 0.1182(8) 0.2431(8) 0.106(4) Uiso 1.000000 R
C16 C 0.2451(10) 0.1410(8) 0.1638(7) 0.091(4) Uani 1.000000 .
H01U H 0.1922(10) 0.0926(8) 0.1243(7) 0.109(4) Uiso 1.000000 R
C17 C 0.3460(9) 0.1976(7) 0.1512(6) 0.071(3) Uani 1.000000 .
H01l H 0.3615(9) 0.1872(7) 0.1022(6) 0.086(4) Uiso 1.000000 R
C18 C 0.6198(7) 0.2579(6) 0.2006(5) 0.052(2) Uani 1.000000 .
H00W H 0.6973(7) 0.3023(6) 0.2030(5) 0.063(3) Uiso 1.000000 R
C19 C 0.6069(7) 0.1937(7) 0.2623(6) 0.052(2) Uani 1.000000 .
C20 C 0.5387(7) 0.0638(7) 0.1586(6) 0.056(3) Uani 1.000000 .
C21 C 0.5847(7) 0.1676(7) 0.1353(6) 0.054(2) Uani 1.000000 .
C22 C 0.8191(8) 0.7849(7) 0.3380(6) 0.066(3) Uani 1.000000 .
H01k H 0.7960(8) 0.7957(7) 0.2914(6) 0.080(3) Uiso 1.000000 R
C23 C 0.8978(8) 0.8673(7) 0.3908(7) 0.076(3) Uani 1.000000 .
H027 H 0.9277(8) 0.9365(7) 0.3800(7) 0.091(4) Uiso 1.000000 R
C24 C 0.9352(9) 0.8509(7) 0.4612(6) 0.074(3) Uani 1.000000 .
H024 H 0.9894(9) 0.9091(7) 0.4949(6) 0.089(4) Uiso 1.000000 R
C25 C 0.8928(8) 0.7502(7) 0.4812(6) 0.067(3) Uani 1.000000 .
H01o H 0.9177(8) 0.7396(7) 0.5275(6) 0.080(3) Uiso 1.000000 R
C26 C 0.8115(8) 0.6653(7) 0.4291(6) 0.063(3) Uani 1.000000 .
H01i H 0.7806(8) 0.5966(7) 0.4405(6) 0.076(3) Uiso 1.000000 R
C27 C 0.5330(7) 0.0007(6) 0.2823(6) 0.058(3) Uani 1.000000 .
C28 C 0.4809(7) 0.0163(7) 0.3382(6) 0.065(3) Uani 1.000000 .
H010 H 0.4587(7) 0.0791(7) 0.3487(6) 0.078(3) Uiso 1.000000 R
C29 C 0.4572(8) -0.0625(9) 0.3840(6) 0.076(3) Uani 1.000000 .
H01Y H 0.4218(8) -0.0470(9) 0.4251(6) 0.091(4) Uiso 1.000000 R
C30 C 0.4818(9) -0.1560(9) 0.3723(7) 0.090(4) Uani 1.000000 .
H026 H 0.4627(9) -0.2071(9) 0.4023(7) 0.109(4) Uiso 1.000000 R
C31 C 0.5351(9) -0.1712(8) 0.3155(8) 0.088(4) Uani 1.000000 .
H01W H 0.5553(9) -0.2351(8) 0.3040(8) 0.105(4) Uiso 1.000000 R
C32 C 0.5621(8) -0.0918(7) 0.2719(6) 0.073(3) Uani 1.000000 .
H01h H 0.6027(8) -0.1041(7) 0.2332(6) 0.088(4) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C10 O2 H005 109.5 . . ?
C1 O3 C4 106.7(8) . . ?
C8 N1 N2 105.5(7) . . ?
C6 N2 N1 120.4(7) . . ?
C6 N2 C10 125.1(9) . . ?
C10 N2 N1 114.1(8) . . ?
C20 N3 C19 105.9(8) . . ?
C20 N3 C27 125.9(7) . . ?
C27 N3 C19 128.2(8) . . ?
H01n C1 O3 124.6(6) . . ?
C2 C1 O3 110.9(9) . . ?
C2 C1 H01n 124.6(8) . . ?
C1 C2 C3 104.2(10) . . ?
H01S C2 C1 127.9(8) . . ?
H01S C2 C3 127.9(7) . . ?
C2 C3 H017 124.3(7) . . ?
C2 C3 C4 111.4(9) . . ?
H017 C3 C4 124.3(6) . . ?
C3 C4 O3 106.7(9) . . ?
C3 C4 C5 133.9(9) . . ?
C5 C4 O3 119.1(10) . . ?
C4 C5 H00X 114.0(5) . . ?
C4 C5 C21 131.9(8) . . ?
H00X C5 C21 114.0(5) . . ?
C22 C6 N2 115.0(9) . . ?
C22 C6 C26 122.8(9) . . ?
C26 C6 N2 122.2(8) . . ?
H01p C7 C8 109.5 . . ?
H01q C7 H01p 109.5 . . ?
H01q C7 C8 109.5 . . ?
H01z C7 H01p 109.5 . . ?
H01z C7 H01q 109.5 . . ?
H01z C7 C8 109.5 . . ?
C7 C8 N1 118.9(8) . . ?
C7 C8 C9 132.7(8) . . ?
C9 C8 N1 108.4(9) . . ?
C8 C9 C10 109.9(7) . . ?
C8 C9 C11 120.5(9) . . ?
C11 C9 C10 129.4(8) . . ?
N2 C10 O2 121.2(9) . . ?
C9 C10 O2 136.7(7) . . ?
C9 C10 N2 102.1(8) . . ?
C9 C11 C12 119.0(7) . . ?
H00Z C11 C9 105.4(6) . . ?
H00Z C11 C12 105.4(6) . . ?
H00Z C11 C18 105.4(4) . . ?
C18 C11 C9 111.2(7) . . ?
C18 C11 C12 109.4(7) . . ?
C13 C12 C11 118.8(9) . . ?
C17 C12 C11 122.3(9) . . ?
C17 C12 C13 118.9(9) . . ?
H018 C13 C12 121.5(6) . . ?
C14 C13 C12 117.0(9) . . ?
C14 C13 H018 121.5(7) . . ?
C13 C14 Br1 117.8(9) . . ?
C15 C14 Br1 117.8(8) . . ?
C15 C14 C13 124.4(10) . . ?
H022 C15 C14 121.0(7) . . ?
H022 C15 C16 121.0(7) . . ?
C16 C15 C14 118.0(10) . . ?
C15 C16 H01U 120.6(7) . . ?
C15 C16 C17 118.8(11) . . ?
H01U C16 C17 120.6(7) . . ?
C16 C17 C12 122.9(10) . . ?
C16 C17 H01l 118.6(7) . . ?
H01l C17 C12 118.6(6) . . ?
C11 C18 H00W 110.9(4) . . ?
C11 C18 C19 117.5(7) . . ?
C11 C18 C21 105.7(7) . . ?
H00W C18 C19 110.9(5) . . ?
H00W C18 C21 110.9(5) . . ?
C21 C18 C19 100.3(7) . . ?
N3 C19 O1 118.8(9) . . ?
C18 C19 O1 126.5(8) . . ?
C18 C19 N3 114.7(9) . . ?
N3 C20 O4 120.5(9) . . ?
C21 C20 O4 130.1(10) . . ?
C21 C20 N3 109.4(8) . . ?
C5 C21 C18 127.5(8) . . ?
C5 C21 C20 123.5(8) . . ?
C18 C21 C20 108.9(8) . . ?
H01k C22 C6 122.1(6) . . ?
C23 C22 C6 115.8(10) . . ?
C23 C22 H01k 122.1(6) . . ?
H027 C23 C22 118.8(6) . . ?
H027 C23 C24 118.8(6) . . ?
C24 C23 C22 122.4(9) . . ?
C23 C24 H024 119.2(6) . . ?
C23 C24 C25 121.6(9) . . ?
H024 C24 C25 119.2(6) . . ?
C24 C25 H01o 121.3(6) . . ?
C24 C25 C26 117.3(9) . . ?
H01o C25 C26 121.3(6) . . ?
C25 C26 C6 120.0(9) . . ?
C25 C26 H01i 120.0(6) . . ?
H01i C26 C6 120.0(5) . . ?
C28 C27 N3 118.6(8) . . ?
C32 C27 N3 125.8(9) . . ?
C32 C27 C28 115.6(9) . . ?
H010 C28 C27 120.0(6) . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H010 120.0(6) . . ?
H01Y C29 C28 117.7(6) . . ?
C30 C29 C28 124.7(10) . . ?
C30 C29 H01Y 117.7(7) . . ?
C29 C30 C31 114.9(10) . . ?
H026 C30 C29 122.6(7) . . ?
H026 C30 C31 122.6(7) . . ?
C30 C31 H01W 119.7(7) . . ?
C30 C31 C32 120.5(9) . . ?
H01W C31 C32 119.7(6) . . ?
C31 C32 C27 124.2(9) . . ?
C31 C32 H01h 117.9(6) . . ?
H01h C32 C27 117.9(6) . . ?
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
Br1 C14 1.81(2) . ?
O1 C19 1.219(17) . ?
O2 H005 0.8200 . ?
O2 C10 1.397(14) . ?
O3 C1 1.385(15) . ?
O3 C4 1.316(15) . ?
O4 C20 1.170(14) . ?
N1 C8 1.307(14) . ?
N2 N1 1.432(15) . ?
N2 C6 1.388(15) . ?
N2 C10 1.362(19) . ?
N3 C19 1.331(17) . ?
N3 C20 1.42(2) . ?
N3 C27 1.452(16) . ?
C1 H01n 0.9300 . ?
C1 C2 1.261(18) . ?
C2 H01S 0.9300 . ?
C3 C2 1.385(19) . ?
C3 H017 0.9300 . ?
C4 C3 1.295(19) . ?
C5 C4 1.451(17) . ?
C5 H00X 0.9300 . ?
C6 C22 1.401(17) . ?
C6 C26 1.419(19) . ?
C7 H01p 0.9600 . ?
C7 H01q 0.9600 . ?
C7 H01z 0.9600 . ?
C8 C7 1.570(19) . ?
C9 C8 1.454(17) . ?
C9 C11 1.450(17) . ?
C10 C9 1.403(17) . ?
C11 H00Z 0.9800 . ?
C12 C11 1.506(18) . ?
C12 C13 1.322(19) . ?
C12 C17 1.368(16) . ?
C13 H018 0.9300 . ?
C13 C14 1.348(17) . ?
C14 C15 1.362(17) . ?
C15 H022 0.9300 . ?
C16 C15 1.31(2) . ?
C16 H01U 0.9300 . ?
C17 C16 1.345(18) . ?
C17 H01l 0.9300 . ?
C18 C11 1.595(16) . ?
C18 H00W 0.9800 . ?
C19 C18 1.518(18) . ?
C21 C5 1.31(2) . ?
C21 C18 1.433(16) . ?
C21 C20 1.458(18) . ?
C22 H01k 0.9300 . ?
C22 C23 1.373(16) . ?
C23 H027 0.9300 . ?
C24 C23 1.415(19) . ?
C24 H024 0.9300 . ?
C25 C24 1.387(18) . ?
C25 H01o 0.9300 . ?
C26 C25 1.395(15) . ?
C26 H01i 0.9300 . ?
C27 C28 1.285(16) . ?
C27 C32 1.340(17) . ?
C28 H010 0.9300 . ?
C28 C29 1.424(17) . ?
C29 H01Y 0.9300 . ?
C29 C30 1.322(18) . ?
C30 H026 0.9300 . ?
C31 C30 1.307(18) . ?
C31 H01W 0.9300 . ?
C32 C31 1.403(17) . ?
C32 H01h 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C14 C13 C12 -177.9(7) . . . . ?
Br1 C14 C15 C16 178.3(8) . . . . ?
O1 C19 N3 C20 -177.2(8) . . . . ?
O1 C19 N3 C27 1.5(11) . . . . ?
O1 C19 C18 C11 -73.8(10) . . . . ?
O1 C19 C18 C21 172.3(10) . . . . ?
O2 C10 N2 N1 177.3(7) . . . . ?
O2 C10 N2 C6 4.1(10) . . . . ?
O2 C10 C9 C8 -177.4(10) . . . . ?
O2 C10 C9 C11 -3.1(13) . . . . ?
O3 C1 C2 C3 -1.1(9) . . . . ?
O3 C4 C3 C2 -2.3(8) . . . . ?
O3 C4 C5 C21 2.6(11) . . . . ?
O4 C20 N3 C19 -177.8(8) . . . . ?
O4 C20 N3 C27 3.5(10) . . . . ?
O4 C20 C21 C5 -9.7(11) . . . . ?
O4 C20 C21 C18 173.1(10) . . . . ?
N1 C8 C9 C10 -1.2(8) . . . . ?
N1 C8 C9 C11 -176.1(6) . . . . ?
N2 N1 C8 C7 -177.8(6) . . . . ?
N2 N1 C8 C9 -0.2(7) . . . . ?
N2 C6 C22 C23 179.5(7) . . . . ?
N2 C6 C26 C25 179.5(8) . . . . ?
N2 C10 C9 C8 2.0(7) . . . . ?
N2 C10 C9 C11 176.4(6) . . . . ?
N3 C19 C18 C11 106.7(7) . . . . ?
N3 C19 C18 C21 -7.2(7) . . . . ?
N3 C20 C21 C5 168.6(7) . . . . ?
N3 C20 C21 C18 -8.5(7) . . . . ?
N3 C27 C28 C29 -178.3(8) . . . . ?
N3 C27 C32 C31 -179.6(9) . . . . ?
C4 C3 C2 C1 2.2(10) . . . . ?
C5 C4 C3 C2 -176.7(12) . . . . ?
C6 C22 C23 C24 1.3(10) . . . . ?
C6 C26 C25 C24 0.5(9) . . . . ?
C10 C9 C8 C7 175.9(7) . . . . ?
C10 C9 C11 C12 97.5(10) . . . . ?
C10 C9 C11 C18 -31.1(10) . . . . ?
C12 C11 C9 C8 -88.7(9) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C12 C17 C16 C15 0.1(10) . . . . ?
C13 C14 C15 C16 1.5(12) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C19 C18 C11 C9 95.6(8) . . . . ?
C19 C18 C11 C12 -37.9(8) . . . . ?
C19 C18 C21 C5 -168.1(6) . . . . ?
C19 C18 C21 C20 8.9(7) . . . . ?
C21 C5 C4 C3 176.4(11) . . . . ?
C21 C18 C11 C9 -153.6(7) . . . . ?
C21 C18 C11 C12 72.9(8) . . . . ?
C22 C23 C24 C25 -0.8(11) . . . . ?
C26 C25 C24 C23 -0.2(10) . . . . ?
C27 C28 C29 C30 -2.4(12) . . . . ?
C27 C32 C31 C30 -2.6(12) . . . . ?
C28 C29 C30 C31 2.5(12) . . . . ?
C32 C31 C30 C29 -0.1(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.027 -0.027 0.282 9.1 0.4 ?
2 -0.027 0.027 0.718 9.1 0.4 ?
3 0.500 0.500 0.500 202.7 65.6 ?
