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#$Date: 2024-02-04 14:25:23 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062907.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_7062907
loop_
_publ_author_name
'Yang, Shufang'
'Tian, Jiazhuang'
'Zhang, Bangcui'
'Yang, Yanhua'
'Li, Xiangguang'
'Gao, Shulin'
'Shao, Lin'
'Li, Fumin'
_publ_section_title
;
 A difluoroboron compound with latent fingerprint detection and inkless
 writing based on aggregation-induced emission enhancement and
 mechanofluorochromic behavior
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1264
_journal_page_last               1271
_journal_paper_doi               10.1039/D3NJ04954J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C30 H21 B Br F2 N3 O'
_chemical_formula_sum            'C30 H21 B Br F2 N3 O'
_chemical_formula_weight         568.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-27 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.872(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2149(4)
_cell_length_b                   33.6377(13)
_cell_length_c                   9.9837(4)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.925
_cell_measurement_theta_min      4.620
_cell_volume                     2758.5(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26871
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.207
_diffrn_reflns_theta_min         4.620
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8022.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+3.9303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3115
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04954j2.cif
_cod_data_source_block           cu_20230614_ys_kmxy_sf_4_0m
_cod_depositor_comments          'Adding full bibliography for 7062907.cif.'
_cod_database_code               7062907
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br1-C1 \\sim Br1A-C1A
 with sigma of 0.02
 C7-C4A \\sim C7-C4
 with sigma of 0.02
 N3-C25A \\sim N3-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C28A \\sim C27A \\sim C29A \\sim C30A \\sim C26A \\sim C25A \\sim Br1A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Br1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=
 Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=1-FVAR(1)
 Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=
 Sof(C26)=Sof(H26)=Sof(C25)=Sof(Br1)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C30(H30), C29(H29), C28(H28), C27(H27),
  C26(H26), C2(H2), C3(H3), C5(H5), C6(H6), C2A(H2A), C3A(H3A), C5A(H5A),
 C6A(H6A), C30A(H30A), C29A(H29A), C28A(H28A), C27A(H27A), C26A(H26A)
5.b Fitted hexagon refined as free rotating group:
 C30(C29,C28,C27,C26,C25), C30A(C29A,C28A,C27A,C26A,C25A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
B1 B 0.3433(10) 0.4881(2) 0.7955(8) 0.096(2) Uani 1 1 d . . . . .
C7 C 0.2425(7) 0.48662(17) 0.5636(6) 0.0837(15) Uani 1 1 d D . . . .
C8 C 0.3880(6) 0.54174(16) 0.6236(5) 0.0723(13) Uani 1 1 d . . . . .
C9 C 0.4494(6) 0.57897(15) 0.5872(5) 0.0704(13) Uani 1 1 d . . . . .
H9 H 0.436910 0.587855 0.497332 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5284(6) 0.60310(15) 0.6805(5) 0.0713(13) Uani 1 1 d . . . . .
C11 C 0.5429(7) 0.58881(17) 0.8128(5) 0.0853(15) Uani 1 1 d . . . . .
H11 H 0.594883 0.604340 0.880436 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4817(8) 0.55278(19) 0.8415(6) 0.0977(18) Uani 1 1 d . . . . .
H12 H 0.494177 0.543357 0.930767 0.117 Uiso 1 1 calc R U . . .
C13 C 0.5986(6) 0.64198(15) 0.6436(5) 0.0686(12) Uani 1 1 d . . . . .
C14 C 0.6157(6) 0.67176(15) 0.7367(5) 0.0734(13) Uani 1 1 d . . . . .
H14 H 0.575192 0.667871 0.824411 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6906(6) 0.70731(16) 0.7055(5) 0.0738(13) Uani 1 1 d . . . . .
H15 H 0.700068 0.727664 0.771116 0.089 Uiso 1 1 calc R U . . .
C16 C 0.7527(6) 0.71333(15) 0.5765(5) 0.0721(13) Uani 1 1 d . . . . .
C17 C 0.7290(6) 0.68400(15) 0.4816(5) 0.0744(13) Uani 1 1 d . . . . .
H17 H 0.765883 0.688079 0.392939 0.089 Uiso 1 1 calc R U . . .
C18 C 0.6532(6) 0.64917(15) 0.5132(5) 0.0733(13) Uani 1 1 d . . . . .
H18 H 0.637129 0.629509 0.445997 0.088 Uiso 1 1 calc R U . . .
C19 C 1.0026(7) 0.74206(16) 0.4890(5) 0.0789(14) Uani 1 1 d . . . . .
C20 C 1.0950(7) 0.70923(18) 0.5265(5) 0.0849(15) Uani 1 1 d . . . . .
H20 H 1.054865 0.691239 0.591421 0.102 Uiso 1 1 calc R U . . .
C21 C 1.2449(7) 0.7025(2) 0.4700(7) 0.0997(18) Uani 1 1 d . . . . .
H21 H 1.305671 0.679513 0.493864 0.120 Uiso 1 1 calc R U . . .
C22 C 1.3070(8) 0.7294(2) 0.3786(6) 0.104(2) Uani 1 1 d . . . . .
H22 H 1.410358 0.724966 0.339888 0.125 Uiso 1 1 calc R U . . .
C23 C 1.2172(8) 0.7622(2) 0.3450(6) 0.1003(19) Uani 1 1 d . . . . .
H23 H 1.260705 0.780858 0.283601 0.120 Uiso 1 1 calc R U . . .
C24 C 1.0641(7) 0.76926(19) 0.3981(6) 0.0908(16) Uani 1 1 d . . . . .
H24 H 1.003066 0.792113 0.372702 0.109 Uiso 1 1 calc R U . . .
C30 C 0.8718(6) 0.81734(19) 0.6112(7) 0.088(3) Uani 0.709(7) 1 d G . P A 1
H30 H 0.986704 0.814192 0.612241 0.106 Uiso 0.709(7) 1 calc R U P A 1
C29 C 0.8036(9) 0.85395(16) 0.6423(7) 0.101(3) Uani 0.709(7) 1 d G . P A 1
H29 H 0.871917 0.875822 0.664644 0.121 Uiso 0.709(7) 1 calc R U P A 1
C28 C 0.6354(9) 0.85855(14) 0.6407(7) 0.098(3) Uani 0.709(7) 1 d G . P A 1
H28 H 0.588813 0.883574 0.661971 0.118 Uiso 0.709(7) 1 calc R U P A 1
C27 C 0.5354(6) 0.8265(2) 0.6080(7) 0.088(2) Uani 0.709(7) 1 d G . P A 1
H27 H 0.420495 0.829697 0.606896 0.105 Uiso 0.709(7) 1 calc R U P A 1
C26 C 0.6036(7) 0.78994(16) 0.5769(8) 0.074(2) Uani 0.709(7) 1 d G . P A 1
H26 H 0.535278 0.768067 0.554493 0.089 Uiso 0.709(7) 1 calc R U P A 1
C25 C 0.7718(7) 0.78533(13) 0.5784(8) 0.074(2) Uani 0.709(7) 1 d DG . P A 1
F1 F 0.4728(5) 0.46344(11) 0.8216(4) 0.1320(14) Uani 1 1 d . . . . .
F2 F 0.2501(6) 0.49079(13) 0.9072(4) 0.1375(15) Uani 1 1 d . . . . .
N1 N 0.4044(6) 0.52920(13) 0.7528(4) 0.0817(12) Uani 1 1 d . . . . .
N2 N 0.3100(5) 0.51981(13) 0.5292(4) 0.0750(11) Uani 1 1 d . . . . .
N3 N 0.8427(5) 0.74751(13) 0.5459(4) 0.0822(12) Uani 1 1 d D . . . .
O1 O 0.2475(6) 0.47149(12) 0.6863(4) 0.1069(13) Uani 1 1 d . . . . .
Br1 Br -0.11295(18) 0.37925(4) 0.16514(16) 0.1133(8) Uani 0.709(7) 1 d D . P A 1
C1 C -0.0105(15) 0.4132(4) 0.2909(11) 0.078(3) Uani 0.709(7) 1 d D . P A 1
C2 C 0.0692(16) 0.4476(3) 0.2464(12) 0.087(3) Uani 0.709(7) 1 d . . P A 1
H2 H 0.069042 0.454137 0.153860 0.104 Uiso 0.709(7) 1 calc R U P A 1
C3 C 0.147(2) 0.4713(4) 0.3370(18) 0.084(4) Uani 0.709(7) 1 d . . P A 1
H3 H 0.199523 0.494811 0.307814 0.101 Uiso 0.709(7) 1 calc R U P A 1
C4 C 0.1484(17) 0.4617(5) 0.4685(13) 0.073(4) Uani 0.709(7) 1 d D . P A 1
C5 C 0.0721(13) 0.4289(3) 0.5128(9) 0.074(2) Uani 0.709(7) 1 d . . P A 1
H5 H 0.074710 0.422914 0.605726 0.089 Uiso 0.709(7) 1 calc R U P A 1
C6 C -0.0118(13) 0.4034(3) 0.4233(12) 0.085(3) Uani 0.709(7) 1 d . . P A 1
H6 H -0.066716 0.380382 0.454044 0.102 Uiso 0.709(7) 1 calc R U P A 1
Br1A Br -0.0916(18) 0.3930(5) 0.101(2) 0.424(9) Uani 0.291(7) 1 d D . P A 2
C1A C 0.003(4) 0.4284(10) 0.228(3) 0.107(6) Uani 0.291(7) 1 d D U P A 2
C2A C 0.082(5) 0.4631(10) 0.205(4) 0.112(6) Uani 0.291(7) 1 d . U P A 2
H2A H 0.078831 0.474945 0.118327 0.134 Uiso 0.291(7) 1 calc R U P A 2
C3A C 0.167(7) 0.4807(16) 0.309(6) 0.108(7) Uani 0.291(7) 1 d . U P A 2
H3A H 0.226754 0.504308 0.291047 0.130 Uiso 0.291(7) 1 calc R U P A 2
C4A C 0.171(7) 0.465(2) 0.447(5) 0.104(7) Uani 0.291(7) 1 d D U P A 2
C5A C 0.057(5) 0.4265(12) 0.449(3) 0.103(7) Uani 0.291(7) 1 d . U P A 2
H5A H 0.041322 0.413551 0.532570 0.124 Uiso 0.291(7) 1 calc R U P A 2
C6A C -0.013(6) 0.4129(14) 0.350(4) 0.103(7) Uani 0.291(7) 1 d . U P A 2
H6A H -0.081025 0.390315 0.360386 0.123 Uiso 0.291(7) 1 calc R U P A 2
C30A C 0.957(3) 0.8109(5) 0.6500(19) 0.120(7) Uani 0.291(7) 1 d G U P A 2
H30A H 1.065123 0.800831 0.656344 0.144 Uiso 0.291(7) 1 calc R U P A 2
C29A C 0.925(3) 0.8498(4) 0.6888(18) 0.127(7) Uani 0.291(7) 1 d G U P A 2
H29A H 1.010491 0.866244 0.721549 0.152 Uiso 0.291(7) 1 calc R U P A 2
C28A C 0.767(3) 0.8645(4) 0.680(2) 0.129(8) Uani 0.291(7) 1 d G U P A 2
H28A H 0.744807 0.891085 0.706022 0.155 Uiso 0.291(7) 1 calc R U P A 2
C27A C 0.642(3) 0.8404(6) 0.632(2) 0.128(8) Uani 0.291(7) 1 d G U P A 2
H27A H 0.533754 0.850514 0.625289 0.153 Uiso 0.291(7) 1 calc R U P A 2
C26A C 0.674(3) 0.8016(5) 0.593(2) 0.122(8) Uani 0.291(7) 1 d G U P A 2
H26A H 0.588383 0.785101 0.560084 0.146 Uiso 0.291(7) 1 calc R U P A 2
C25A C 0.832(3) 0.7868(4) 0.602(2) 0.118(8) Uani 0.291(7) 1 d DG U P A 2
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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
F1 B1 N1 110.0(6) . . ?
F1 B1 O1 108.7(6) . . ?
F2 B1 F1 109.2(6) . . ?
F2 B1 N1 111.0(6) . . ?
F2 B1 O1 109.6(6) . . ?
O1 B1 N1 108.4(5) . . ?
N2 C7 O1 124.6(6) . . ?
N2 C7 C4 122.8(9) . . ?
N2 C7 C4A 113(3) . . ?
O1 C7 C4 112.6(8) . . ?
O1 C7 C4A 122(3) . . ?
N1 C8 C9 119.5(5) . . ?
N2 C8 C9 118.5(4) . . ?
N2 C8 N1 122.1(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 117.5(5) . . ?
C9 C10 C13 122.0(4) . . ?
C11 C10 C13 120.5(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(6) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 117.7 . . ?
N1 C12 C11 124.5(5) . . ?
N1 C12 H12 117.7 . . ?
C14 C13 C10 120.8(4) . . ?
C14 C13 C18 118.2(5) . . ?
C18 C13 C10 121.0(5) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 N3 120.4(4) . . ?
N3 C16 C15 121.1(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 119.8(5) . . ?
C20 C19 N3 119.3(5) . . ?
C24 C19 N3 120.9(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(6) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 118.5(6) . . ?
C19 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C30 C25 N3 119.9(5) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 N3 120.1(5) . . ?
C8 N1 B1 121.0(5) . . ?
C12 N1 B1 120.2(5) . . ?
C12 N1 C8 118.8(5) . . ?
C7 N2 C8 119.1(5) . . ?
C16 N3 C19 117.7(4) . . ?
C16 N3 C25 117.3(4) . . ?
C16 N3 C25A 129.2(11) . . ?
C25 N3 C19 124.9(5) . . ?
C25A N3 C19 109.3(11) . . ?
C7 O1 B1 123.8(5) . . ?
C2 C1 Br1 119.6(10) . . ?
C6 C1 Br1 119.3(10) . . ?
C6 C1 C2 121.1(10) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(10) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C7 119.2(13) . . ?
C5 C4 C7 119.7(11) . . ?
C5 C4 C3 121.1(9) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(8) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.1(9) . . ?
C1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C2A C1A Br1A 128(3) . . ?
C6A C1A Br1A 109(3) . . ?
C6A C1A C2A 123(3) . . ?
C1A C2A H2A 120.7 . . ?
C1A C2A C3A 119(3) . . ?
C3A C2A H2A 120.7 . . ?
C2A C3A H3A 118.4 . . ?
C2A C3A C4A 123(4) . . ?
C4A C3A H3A 118.4 . . ?
C7 C4A C5A 128(5) . . ?
C3A C4A C7 123(5) . . ?
C3A C4A C5A 108(3) . . ?
C4A C5A H5A 118.0 . . ?
C6A C5A C4A 124(4) . . ?
C6A C5A H5A 118.0 . . ?
C1A C6A H6A 118.6 . . ?
C5A C6A C1A 123(5) . . ?
C5A C6A H6A 118.6 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C30A C25A N3 128.3(15) . . ?
C26A C25A N3 111.4(15) . . ?
C26A C25A C30A 120.0 . . ?
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
B1 F1 1.371(8) . ?
B1 F2 1.365(8) . ?
B1 N1 1.533(8) . ?
B1 O1 1.447(9) . ?
C7 N2 1.295(7) . ?
C7 O1 1.327(7) . ?
C7 C4 1.476(10) . ?
C7 C4A 1.491(19) . ?
C8 C9 1.400(7) . ?
C8 N1 1.361(6) . ?
C8 N2 1.350(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(7) . ?
C10 C11 1.409(7) . ?
C10 C13 1.478(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.345(8) . ?
C12 H12 0.9500 . ?
C12 N1 1.342(7) . ?
C13 C14 1.373(7) . ?
C13 C18 1.403(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(6) . ?
C16 C17 1.380(7) . ?
C16 N3 1.403(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(7) . ?
C19 C24 1.389(7) . ?
C19 N3 1.450(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(8) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C30 C25 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 N3 1.439(6) . ?
N3 C25A 1.440(12) . ?
Br1 C1 1.886(10) . ?
C1 C2 1.404(15) . ?
C1 C6 1.362(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.35(2) . ?
C4 C5 1.346(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(14) . ?
C6 H6 0.9500 . ?
Br1A C1A 1.90(2) . ?
C1A C2A 1.36(5) . ?
C1A C6A 1.33(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.38(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.48(8) . ?
C4A C5A 1.59(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.23(5) . ?
C6A H6A 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C30A C25A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
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
C7 C4 C5 C6 -176.7(10) . . . . ?
C7 C4A C5A C6A 171(5) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C8 C9 C10 C13 178.1(4) . . . . ?
C9 C8 N1 B1 -178.1(5) . . . . ?
C9 C8 N1 C12 -1.1(7) . . . . ?
C9 C8 N2 C7 -175.1(4) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C9 C10 C13 C14 153.4(5) . . . . ?
C9 C10 C13 C18 -28.1(7) . . . . ?
C10 C11 C12 N1 -1.1(10) . . . . ?
C10 C13 C14 C15 175.8(5) . . . . ?
C10 C13 C18 C17 -175.1(5) . . . . ?
C11 C10 C13 C14 -28.0(7) . . . . ?
C11 C10 C13 C18 150.5(5) . . . . ?
C11 C12 N1 B1 178.4(6) . . . . ?
C11 C12 N1 C8 1.3(9) . . . . ?
C13 C10 C11 C12 -178.0(5) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C13 C18 C17 3.4(7) . . . . ?
C14 C15 C16 C17 3.5(7) . . . . ?
C14 C15 C16 N3 -173.9(5) . . . . ?
C15 C16 C17 C18 -2.8(8) . . . . ?
C15 C16 N3 C19 125.8(5) . . . . ?
C15 C16 N3 C25 -51.8(7) . . . . ?
C15 C16 N3 C25A -29.7(15) . . . . ?
C16 C17 C18 C13 -0.7(8) . . . . ?
C16 N3 C25A C30A 131.3(13) . . . . ?
C16 N3 C25A C26A -54.6(15) . . . . ?
C17 C16 N3 C19 -51.5(7) . . . . ?
C17 C16 N3 C25 130.9(6) . . . . ?
C17 C16 N3 C25A 153.0(14) . . . . ?
C18 C13 C14 C15 -2.7(7) . . . . ?
C19 C20 C21 C22 2.2(9) . . . . ?
C19 N3 C25A C30A -25.8(17) . . . . ?
C19 N3 C25A C26A 148.3(9) . . . . ?
C20 C19 C24 C23 1.1(9) . . . . ?
C20 C19 N3 C16 -32.6(7) . . . . ?
C20 C19 N3 C25 144.8(6) . . . . ?
C20 C19 N3 C25A 127.4(11) . . . . ?
C20 C21 C22 C23 -0.4(10) . . . . ?
C21 C22 C23 C24 -1.1(10) . . . . ?
C22 C23 C24 C19 0.7(10) . . . . ?
C24 C19 C20 C21 -2.6(9) . . . . ?
C24 C19 N3 C16 147.6(5) . . . . ?
C24 C19 N3 C25 -35.1(8) . . . . ?
C24 C19 N3 C25A -52.4(11) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C25 N3 C16 149.9(4) . . . . ?
C30 C25 N3 C19 -27.5(8) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C30 C25 N3 179.8(6) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C27 C26 C25 N3 -179.8(6) . . . . ?
C26 C25 N3 C16 -30.3(7) . . . . ?
C26 C25 N3 C19 152.3(5) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
F1 B1 N1 C8 108.5(6) . . . . ?
F1 B1 N1 C12 -68.5(8) . . . . ?
F1 B1 O1 C7 -107.9(6) . . . . ?
F2 B1 N1 C8 -130.5(6) . . . . ?
F2 B1 N1 C12 52.4(8) . . . . ?
F2 B1 O1 C7 132.9(6) . . . . ?
N1 B1 O1 C7 11.7(8) . . . . ?
N1 C8 C9 C10 0.7(7) . . . . ?
N1 C8 N2 C7 3.0(7) . . . . ?
N2 C7 O1 B1 -6.6(9) . . . . ?
N2 C7 C4 C3 7.5(17) . . . . ?
N2 C7 C4 C5 -175.5(9) . . . . ?
N2 C7 C4A C3A -4(6) . . . . ?
N2 C7 C4A C5A -170(4) . . . . ?
N2 C8 C9 C10 178.9(4) . . . . ?
N2 C8 N1 B1 3.7(8) . . . . ?
N2 C8 N1 C12 -179.2(5) . . . . ?
N3 C16 C17 C18 174.6(5) . . . . ?
N3 C19 C20 C21 177.6(5) . . . . ?
N3 C19 C24 C23 -179.0(5) . . . . ?
O1 B1 N1 C8 -10.2(8) . . . . ?
O1 B1 N1 C12 172.8(5) . . . . ?
O1 C7 N2 C8 -1.9(8) . . . . ?
O1 C7 C4 C3 -173.5(12) . . . . ?
O1 C7 C4 C5 3.6(15) . . . . ?
O1 C7 C4A C3A -179(4) . . . . ?
O1 C7 C4A C5A 16(7) . . . . ?
Br1 C1 C2 C3 -178.2(10) . . . . ?
Br1 C1 C6 C5 177.5(8) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C1 C6 C5 -0.8(13) . . . . ?
C2 C3 C4 C7 176.0(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C7 N2 C8 177.1(8) . . . . ?
C4 C7 O1 B1 174.3(8) . . . . ?
C4 C5 C6 C1 0.6(14) . . . . ?
C6 C1 C2 C3 0.1(16) . . . . ?
Br1A C1A C2A C3A -168(3) . . . . ?
Br1A C1A C6A C5A 169(4) . . . . ?
C1A C2A C3A C4A -3(7) . . . . ?
C2A C1A C6A C5A -8(7) . . . . ?
C2A C3A C4A C7 -171(4) . . . . ?
C2A C3A C4A C5A -2(7) . . . . ?
C3A C4A C5A C6A 3(7) . . . . ?
C4A C7 N2 C8 -176(3) . . . . ?
C4A C7 O1 B1 167(3) . . . . ?
C4A C5A C6A C1A 1(8) . . . . ?
C6A C1A C2A C3A 8(6) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C29A C30A C25A N3 174(2) . . . . ?
C29A C30A C25A C26A 0.0 . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C27A C26A C25A N3 -174.6(17) . . . . ?
C27A C26A C25A C30A 0.0 . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
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 -0.208 0.085 0.278 54.1 22.3 ?
2 -0.208 0.415 0.778 54.1 22.3 ?
3 0.208 0.585 0.222 54.1 22.2 ?
4 0.208 0.915 0.722 54.1 22.2 ?
