#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:42:38 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302504 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/48/1574859.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_1574859
loop_
_publ_author_name
'Santos Hurtado, Carina'
'Bastien, Guillaume'
'Lončarić, Doroteja'
'Dračínský, Martin'
'Císařová, Ivana'
'Masson, Eric'
'Kaleta, Jiří'
_publ_section_title
;
 Surface inclusion and dynamics of cucurbit[7]uril-based supramolecular
 complexes.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14081
_journal_page_last               14087
_journal_paper_doi               10.1039/d5sc03152d
_journal_volume                  16
_journal_year                    2025
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C17 H11 Br N3 O4, Cl, 1.236(H2 O)'
_chemical_formula_sum            'C17 H13.47 Br Cl N3 O5.24'
_chemical_formula_weight         458.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.3576(5)
_cell_length_b                   42.1432(15)
_cell_length_c                   9.9596(4)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4944
_cell_measurement_theta_min      2.44
_cell_volume                     5500.8(4)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;<Phi   scan: start= 360.0; len= 180.0; end= 540.0 at [Counterclockwise Eulerian
angles: dx= 46.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg]
measure for 3.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   4.096 deg omega= 267.341 deg chi=  24.000 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start=  29.8; len= -64.8; end= -35.0 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   9.421 deg phi= 108.000 deg chi=  68.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start=  29.8; len= -64.8; end= -35.0 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   9.421 deg phi= 324.000 deg chi=  68.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start= 325.0; len=  64.8; end= 389.8 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   9.421 deg phi= 180.000 deg chi=  68.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start=   3.0; len= 116.0; end= 119.0 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   4.096 deg phi=  72.000 deg chi= -44.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.4; end= 360.4 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   4.096 deg omega=   2.886 deg chi= -44.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start= 325.0; len=  64.8; end= 389.8 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   9.421 deg phi= 252.000 deg chi=  68.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start= 325.0; len=  64.8; end= 389.8 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   9.421 deg phi=  36.000 deg chi=  68.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start=   3.0; len= 116.0; end= 119.0 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   4.096 deg phi= 288.000 deg chi= -44.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
<Omega scan: start=   3.0; len= 116.0; end= 119.0 at [Counterclockwise Eulerian
angles: dx= 45.00 mm theta=   4.096 deg phi= 144.000 deg chi= -44.500 deg]
measure for 15.0 seconds; frame angle 0.40 degrees, wavelength=0.71073>
;
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            130821
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       prism
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.098
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 5936 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0014(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12596
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0302
_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)+(0.0551P)²+6.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12292
_reflns_number_total             12596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03152d3.cif
_cod_data_source_block           mo_dl006_kaleta
_cod_depositor_comments
'Adding full bibliography for 1574857--1574859.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1574859
_shelx_shelxl_version_number     2019/3
_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_min   0.664
_shelx_estimated_absorpt_t_max   0.797
_exptl_bruker_absorpt_correction_t_ratio 0.9413
_diffrn_measurement_bruker_total_exposure_time 53550.0
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_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
Cl1 Cl 0.0701(3) 0.33950(4) -0.6669(2) 0.0343(8) Uani 0.710(10) 1 d . . P . .
Cl1D Cl 0.0085(7) 0.33338(12) -0.6966(6) 0.037(2) Uani 0.290(10) 1 d . . P A 2
Cl2 Cl -0.02715(13) 0.32678(4) -0.20812(18) 0.0342(5) Uani 0.709(6) 1 d . . P B
1
Cl2D Cl 0.0312(4) 0.34289(13) -0.1834(5) 0.0488(19) Uani 0.291(6) 1 d . . P B 2
Cl3 Cl 0.51700(7) 0.50378(2) 1.28192(11) 0.02673(19) Uani 1 1 d . . . . .
Br1A Br 0.62843(3) 0.39237(2) 0.16851(4) 0.02886(10) Uani 1 1 d . . . . .
N1A N 1.0324(3) 0.44005(10) 1.7507(4) 0.0312(8) Uani 1 1 d . . . . .
N2A N 0.9167(3) 0.48612(10) 1.2613(5) 0.0384(9) Uani 1 1 d . . . . .
C1A C 0.9835(3) 0.43540(11) 1.5901(4) 0.0279(8) Uani 1 1 d . . . . .
C2A C 0.9748(3) 0.46132(11) 1.5012(5) 0.0322(9) Uani 1 1 d . . . . .
H2A H 1.000275 0.481505 1.542296 0.039 Uiso 1 1 calc R U . . .
C3A C 0.9283(3) 0.45705(10) 1.3513(5) 0.0306(9) Uani 1 1 d . . . . .
C4A C 0.8978(3) 0.42690(11) 1.2923(4) 0.0267(8) Uani 1 1 d . . . . .
C5A C 0.9080(3) 0.40143(10) 1.3855(4) 0.0249(7) Uani 1 1 d . . . . .
H5A H 0.885817 0.380967 1.345111 0.030 Uiso 1 1 calc R U . . .
C6A C 0.9502(3) 0.40546(10) 1.5366(5) 0.0261(8) Uani 1 1 d . . . . .
H6A H 0.955914 0.388228 1.601023 0.031 Uiso 1 1 calc R U . . .
N7A N 0.8566(3) 0.42106(9) 1.1352(4) 0.0247(7) Uani 1 1 d . . . . .
C8A C 0.9013(3) 0.39919(11) 1.0819(5) 0.0277(8) Uani 1 1 d . . . . .
H8A H 0.957781 0.387391 1.147933 0.033 Uiso 1 1 calc R U . . .
C9A C 0.8657(3) 0.39379(10) 0.9328(5) 0.0263(8) Uani 1 1 d . . . . .
H9A H 0.896272 0.377940 0.896089 0.032 Uiso 1 1 calc R U . . .
C10A C 0.7846(3) 0.41180(9) 0.8363(4) 0.0214(7) Uani 1 1 d . . . . .
C11A C 0.7391(3) 0.43408(9) 0.8947(4) 0.0233(7) Uani 1 1 d . . . . .
H11A H 0.683129 0.446408 0.830775 0.028 Uiso 1 1 calc R U . . .
C12A C 0.7748(3) 0.43815(9) 1.0432(5) 0.0248(8) Uani 1 1 d . . . . .
H12A H 0.742568 0.452906 1.082568 0.030 Uiso 1 1 calc R U . . .
C13A C 0.7471(3) 0.40725(9) 0.6756(4) 0.0221(7) Uani 1 1 d . . . . .
C14A C 0.7443(3) 0.37681(9) 0.6180(5) 0.0251(8) Uani 1 1 d . . . . .
H14A H 0.767412 0.359159 0.682593 0.030 Uiso 1 1 calc R U . . .
C15A C 0.7080(3) 0.37223(10) 0.4673(5) 0.0269(8) Uani 1 1 d . . . . .
H15A H 0.705335 0.351528 0.428157 0.032 Uiso 1 1 calc R U . . .
C16A C 0.6757(3) 0.39832(10) 0.3743(4) 0.0231(7) Uani 1 1 d . . . . .
C17A C 0.6794(3) 0.42890(9) 0.4295(4) 0.0235(7) Uani 1 1 d . . . . .
H17A H 0.658407 0.446594 0.364843 0.028 Uiso 1 1 calc R U . . .
C18A C 0.7145(3) 0.43311(9) 0.5810(4) 0.0239(7) Uani 1 1 d . . . . .
H18A H 0.716183 0.453784 0.619976 0.029 Uiso 1 1 calc R U . . .
O11A O 1.0877(3) 0.46345(8) 1.7960(4) 0.0388(7) Uani 1 1 d . . . . .
O12A O 1.0175(3) 0.42060(9) 1.8283(4) 0.0375(7) Uani 1 1 d . . . . .
O21A O 0.9046(3) 0.51172(9) 1.3113(5) 0.0468(9) Uani 1 1 d . . . . .
O22A O 0.9227(4) 0.48275(10) 1.1428(5) 0.0543(11) Uani 1 1 d . . . . .
Br1B Br 0.14774(3) 0.45608(2) -0.84880(4) 0.02920(10) Uani 1 1 d . . . . .
N1B N 0.4718(3) 0.38804(8) 0.7124(4) 0.0236(6) Uani 1 1 d . . . . .
N2B N 0.3902(3) 0.34676(8) 0.2205(4) 0.0242(7) Uani 1 1 d . . . . .
C1B C 0.4488(3) 0.39471(9) 0.5568(4) 0.0202(7) Uani 1 1 d . . . . .
C2B C 0.4257(3) 0.36895(9) 0.4612(4) 0.0218(7) Uani 1 1 d . . . . .
H2B H 0.426504 0.347872 0.495492 0.026 Uiso 1 1 calc R U . . .
C3B C 0.4017(3) 0.37516(9) 0.3142(4) 0.0207(7) Uani 1 1 d . . . . .
C4B C 0.3952(3) 0.40658(9) 0.2630(4) 0.0204(7) Uani 1 1 d . . . . .
C5B C 0.4200(3) 0.43137(9) 0.3628(4) 0.0204(7) Uani 1 1 d . . . . .
H5B H 0.416587 0.452591 0.328998 0.024 Uiso 1 1 calc R U . . .
C6B C 0.4500(3) 0.42551(9) 0.5125(4) 0.0208(7) Uani 1 1 d . . . . .
H6B H 0.470683 0.442365 0.581877 0.025 Uiso 1 1 calc R U . . .
N7B N 0.3597(2) 0.41409(8) 0.1078(3) 0.0207(6) Uani 1 1 d . . . . .
C8B C 0.4087(3) 0.43689(9) 0.0644(4) 0.0217(7) Uani 1 1 d . . . . .
H8B H 0.465722 0.447608 0.135421 0.026 Uiso 1 1 calc R U . . .
C9B C 0.3757(3) 0.44443(9) -0.0822(4) 0.0231(7) Uani 1 1 d . . . . .
H9B H 0.408962 0.460727 -0.111888 0.028 Uiso 1 1 calc R U . . .
C10B C 0.2929(3) 0.42811(9) -0.1883(4) 0.0231(7) Uani 1 1 d . . . . .
C11B C 0.2450(3) 0.40489(10) -0.1382(4) 0.0245(7) Uani 1 1 d . . . . .
H11B H 0.189348 0.393238 -0.207092 0.029 Uiso 1 1 calc R U . . .
C12B C 0.2778(3) 0.39878(9) 0.0097(4) 0.0245(7) Uani 1 1 d . . . . .
H12B H 0.242584 0.383730 0.042823 0.029 Uiso 1 1 calc R U . . .
C13B C 0.2574(3) 0.43517(9) -0.3462(4) 0.0223(7) Uani 1 1 d . . . . .
C14B C 0.2670(3) 0.46583(9) -0.3941(4) 0.0226(7) Uani 1 1 d . . . . .
H14B H 0.297610 0.482138 -0.323942 0.027 Uiso 1 1 calc R U . . .
C15B C 0.2322(3) 0.47251(9) -0.5431(4) 0.0237(7) Uani 1 1 d . . . . .
H15B H 0.236784 0.493423 -0.575499 0.028 Uiso 1 1 calc R U . . .
C16B C 0.1905(3) 0.44817(10) -0.6445(4) 0.0228(7) Uani 1 1 d . . . . .
C17B C 0.1799(3) 0.41763(9) -0.6006(4) 0.0234(7) Uani 1 1 d . . . . .
H17B H 0.150624 0.401328 -0.671273 0.028 Uiso 1 1 calc R U . . .
C18B C 0.2132(3) 0.41132(10) -0.4506(4) 0.0248(7) Uani 1 1 d . . . . .
H18B H 0.205742 0.390570 -0.419013 0.030 Uiso 1 1 calc R U . . .
O11B O 0.5193(2) 0.40822(7) 0.8028(3) 0.0296(6) Uani 1 1 d . . . . .
O12B O 0.4406(2) 0.36307(8) 0.7417(3) 0.0307(6) Uani 1 1 d . . . . .
O21B O 0.3648(3) 0.32199(7) 0.2599(4) 0.0315(6) Uani 1 1 d . . . . .
O22B O 0.4102(2) 0.34983(7) 0.1128(3) 0.0296(6) Uani 1 1 d . . . . .
Br1C Br 0.87508(4) 0.21798(2) 0.05793(5) 0.04021(12) Uani 1 1 d . . . . .
N1C N 0.5497(3) 0.28218(8) 1.2363(4) 0.0247(7) Uani 1 1 d . . . . .
N2C N 0.6339(3) 0.32420(8) 0.8424(4) 0.0259(7) Uani 1 1 d . . . . .
C1C C 0.5723(3) 0.27629(9) 1.1078(4) 0.0224(7) Uani 1 1 d . . . . .
C2C C 0.5956(3) 0.30216(9) 1.0407(4) 0.0229(7) Uani 1 1 d . . . . .
H2C H 0.595020 0.323149 1.075072 0.027 Uiso 1 1 calc R U . . .
C3C C 0.6198(3) 0.29627(9) 0.9219(4) 0.0218(7) Uani 1 1 d . . . . .
C4C C 0.6270(3) 0.26502(9) 0.8772(4) 0.0237(7) Uani 1 1 d . . . . .
C5C C 0.6040(3) 0.23984(9) 0.9478(5) 0.0248(8) Uani 1 1 d . . . . .
H5C H 0.608935 0.218701 0.918255 0.030 Uiso 1 1 calc R U . . .
C6C C 0.5737(3) 0.24541(9) 1.0624(5) 0.0253(8) Uani 1 1 d . . . . .
H6C H 0.554419 0.228336 1.107963 0.030 Uiso 1 1 calc R U . . .
N7C N 0.6627(2) 0.25795(8) 0.7651(4) 0.0233(6) Uani 1 1 d . . . . .
C8C C 0.6115(3) 0.23679(9) 0.6567(4) 0.0245(7) Uani 1 1 d . . . . .
H8C H 0.550888 0.227176 0.654005 0.029 Uiso 1 1 calc R U . . .
C9C C 0.6461(3) 0.22920(10) 0.5518(4) 0.0253(8) Uani 1 1 d . . . . .
H9C H 0.611066 0.213848 0.478678 0.030 Uiso 1 1 calc R U . . .
C10C C 0.7333(3) 0.24415(10) 0.5524(5) 0.0262(8) Uani 1 1 d . . . . .
C11C C 0.7844(3) 0.26583(10) 0.6639(5) 0.0278(8) Uani 1 1 d . . . . .
H11C H 0.843520 0.276349 0.666168 0.033 Uiso 1 1 calc R U . . .
C12C C 0.7494(3) 0.27200(10) 0.7702(5) 0.0264(8) Uani 1 1 d . . . . .
H12C H 0.785894 0.286208 0.848062 0.032 Uiso 1 1 calc R U . . .
C13C C 0.7695(3) 0.23741(10) 0.4356(5) 0.0281(8) Uani 1 1 d . . . . .
C14C C 0.7625(4) 0.20708(11) 0.3773(5) 0.0339(9) Uani 1 1 d . . . . .
H14C H 0.734546 0.190327 0.412942 0.041 Uiso 1 1 calc R U . . .
C15C C 0.7963(4) 0.20110(12) 0.2672(6) 0.0378(10) Uani 1 1 d . . . . .
H15C H 0.792934 0.180293 0.228869 0.045 Uiso 1 1 calc R U . . .
C16C C 0.8346(4) 0.22583(12) 0.2147(6) 0.0359(10) Uani 1 1 d . . . . .
C17C C 0.8417(3) 0.25604(12) 0.2674(6) 0.0356(10) Uani 1 1 d . . . . .
H17C H 0.867208 0.272672 0.227456 0.043 Uiso 1 1 calc R U . . .
C18C C 0.8105(3) 0.26217(11) 0.3818(5) 0.0323(9) Uani 1 1 d . . . . .
H18C H 0.817050 0.282871 0.422427 0.039 Uiso 1 1 calc R U . . .
O11C O 0.5015(2) 0.26187(7) 1.2678(3) 0.0304(6) Uani 1 1 d . . . . .
O12C O 0.5823(3) 0.30678(7) 1.3056(3) 0.0324(7) Uani 1 1 d . . . . .
O21C O 0.6663(3) 0.34833(7) 0.9127(4) 0.0350(7) Uani 1 1 d . . . . .
O22C O 0.6090(2) 0.32169(7) 0.7098(4) 0.0325(7) Uani 1 1 d . . . . .
O1W O 0.6605(3) 0.49059(8) 1.1224(4) 0.0339(7) Uani 1 1 d . . . . .
H12W H 0.715467 0.493486 1.212068 0.051 Uiso 1 1 d R U . . .
H11W H 0.601971 0.486387 1.145566 0.051 Uiso 1 1 d R U . . .
O2W O 0.1229(4) 0.34847(13) -0.3431(7) 0.0471(13) Uani 0.709(6) 1 d . . P . .
H22W H 0.116371 0.343854 -0.447692 0.071 Uiso 0.709(6) 1 d R U P B 1
H21W H 0.087670 0.336453 -0.297393 0.071 Uiso 0.709(6) 1 d R U P B 1
O3W O 0.9028(3) 0.31018(10) 1.0345(7) 0.0706(15) Uani 1 1 d . . . . .
H31W H 0.922593 0.322914 1.103482 0.106 Uiso 1 1 d R U . . .
H32W H 0.903735 0.318229 0.952372 0.106 Uiso 1 1 d R U . . .
O4W O 0.1519(4) 0.35309(13) 0.0983(7) 0.086(2) Uani 1 1 d . . . . .
H41W H 0.135892 0.347489 0.186931 0.130 Uiso 1 1 d R U . . .
H42W H 0.103193 0.348590 0.024628 0.130 Uiso 1 1 d R U . . .
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'
Cl Cl 0.1484 0.1585 '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
O12A N1A O11A 124.6(4) . . ?
O12A N1A C1A 118.3(4) . . ?
O11A N1A C1A 117.0(4) . . ?
O22A N2A O21A 124.6(4) . . ?
O22A N2A C3A 116.8(4) . . ?
O21A N2A C3A 118.5(4) . . ?
C6A C1A C2A 123.5(4) . . ?
C6A C1A N1A 118.5(4) . . ?
C2A C1A N1A 118.0(4) . . ?
C3A C2A C1A 118.0(4) . . ?
C3A C2A H2A 121.0 . . ?
C1A C2A H2A 121.0 . . ?
C2A C3A C4A 120.5(4) . . ?
C2A C3A N2A 115.6(4) . . ?
C4A C3A N2A 123.9(4) . . ?
C5A C4A C3A 119.6(4) . . ?
C5A C4A N7A 118.4(4) . . ?
C3A C4A N7A 122.0(4) . . ?
C6A C5A C4A 120.8(4) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C1A C6A C5A 117.5(4) . . ?
C1A C6A H6A 121.3 . . ?
C5A C6A H6A 121.3 . . ?
C8A N7A C12A 120.9(4) . . ?
C8A N7A C4A 119.4(3) . . ?
C12A N7A C4A 119.7(4) . . ?
N7A C8A C9A 120.7(4) . . ?
N7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C10A 119.4(4) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C9A C10A C11A 118.7(4) . . ?
C9A C10A C13A 120.6(4) . . ?
C11A C10A C13A 120.8(3) . . ?
C12A C11A C10A 120.2(4) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C11A C12A N7A 120.1(4) . . ?
C11A C12A H12A 120.0 . . ?
N7A C12A H12A 120.0 . . ?
C18A C13A C14A 119.7(4) . . ?
C18A C13A C10A 120.3(3) . . ?
C14A C13A C10A 120.0(3) . . ?
C15A C14A C13A 120.4(4) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 119.2(4) . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
C15A C16A C17A 121.3(4) . . ?
C15A C16A Br1A 119.4(3) . . ?
C17A C16A Br1A 119.2(3) . . ?
C18A C17A C16A 118.9(4) . . ?
C18A C17A H17A 120.5 . . ?
C16A C17A H17A 120.5 . . ?
C13A C18A C17A 120.4(4) . . ?
C13A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
O11B N1B O12B 124.8(3) . . ?
O11B N1B C1B 117.4(3) . . ?
O12B N1B C1B 117.9(3) . . ?
O21B N2B O22B 125.4(3) . . ?
O21B N2B C3B 117.2(3) . . ?
O22B N2B C3B 117.3(3) . . ?
C6B C1B C2B 123.2(4) . . ?
C6B C1B N1B 119.4(3) . . ?
C2B C1B N1B 117.4(3) . . ?
C3B C2B C1B 117.6(3) . . ?
C3B C2B H2B 121.2 . . ?
C1B C2B H2B 121.2 . . ?
C2B C3B C4B 120.8(4) . . ?
C2B C3B N2B 115.3(3) . . ?
C4B C3B N2B 123.8(3) . . ?
C5B C4B C3B 119.3(3) . . ?
C5B C4B N7B 118.4(3) . . ?
C3B C4B N7B 122.2(3) . . ?
C4B C5B C6B 120.7(3) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C1B C6B C5B 118.2(3) . . ?
C1B C6B H6B 120.9 . . ?
C5B C6B H6B 120.9 . . ?
C12B N7B C8B 121.2(3) . . ?
C12B N7B C4B 119.4(3) . . ?
C8B N7B C4B 119.4(3) . . ?
N7B C8B C9B 120.1(4) . . ?
N7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C8B C9B C10B 120.2(4) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C11B C10B C9B 117.5(4) . . ?
C11B C10B C13B 121.0(4) . . ?
C9B C10B C13B 121.4(4) . . ?
C12B C11B C10B 120.6(4) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
N7B C12B C11B 120.2(4) . . ?
N7B C12B H12B 119.9 . . ?
C11B C12B H12B 119.9 . . ?
C18B C13B C14B 119.2(4) . . ?
C18B C13B C10B 120.2(4) . . ?
C14B C13B C10B 120.7(3) . . ?
C15B C14B C13B 120.5(4) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 119.1(4) . . ?
C14B C15B H15B 120.4 . . ?
C16B C15B H15B 120.4 . . ?
C17B C16B C15B 121.7(4) . . ?
C17B C16B Br1B 118.1(3) . . ?
C15B C16B Br1B 120.2(3) . . ?
C16B C17B C18B 118.7(4) . . ?
C16B C17B H17B 120.6 . . ?
C18B C17B H17B 120.6 . . ?
C17B C18B C13B 120.8(4) . . ?
C17B C18B H18B 119.6 . . ?
C13B C18B H18B 119.6 . . ?
O11C N1C O12C 125.1(4) . . ?
O11C N1C C1C 117.2(3) . . ?
O12C N1C C1C 117.7(3) . . ?
O21C N2C O22C 124.7(4) . . ?
O21C N2C C3C 117.5(4) . . ?
O22C N2C C3C 117.8(3) . . ?
C6C C1C C2C 123.0(4) . . ?
C6C C1C N1C 118.9(4) . . ?
C2C C1C N1C 118.1(3) . . ?
C3C C2C C1C 117.7(3) . . ?
C3C C2C H2C 121.2 . . ?
C1C C2C H2C 121.2 . . ?
C2C C3C C4C 120.9(4) . . ?
C2C C3C N2C 116.9(3) . . ?
C4C C3C N2C 122.1(4) . . ?
C5C C4C C3C 119.5(4) . . ?
C5C C4C N7C 118.0(4) . . ?
C3C C4C N7C 122.3(4) . . ?
C4C C5C C6C 120.3(4) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C C5C 118.4(4) . . ?
C1C C6C H6C 120.8 . . ?
C5C C6C H6C 120.8 . . ?
C12C N7C C8C 120.3(4) . . ?
C12C N7C C4C 119.5(3) . . ?
C8C N7C C4C 120.2(3) . . ?
N7C C8C C9C 120.8(4) . . ?
N7C C8C H8C 119.6 . . ?
C9C C8C H8C 119.6 . . ?
C8C C9C C10C 119.7(4) . . ?
C8C C9C H9C 120.2 . . ?
C10C C9C H9C 120.2 . . ?
C11C C10C C9C 118.6(4) . . ?
C11C C10C C13C 120.8(4) . . ?
C9C C10C C13C 120.7(4) . . ?
C12C C11C C10C 120.0(4) . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
N7C C12C C11C 120.5(4) . . ?
N7C C12C H12C 119.7 . . ?
C11C C12C H12C 119.7 . . ?
C14C C13C C18C 119.5(4) . . ?
C14C C13C C10C 121.0(4) . . ?
C18C C13C C10C 119.5(4) . . ?
C13C C14C C15C 120.4(4) . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C H14C 119.8 . . ?
C16C C15C C14C 119.0(5) . . ?
C16C C15C H15C 120.5 . . ?
C14C C15C H15C 120.5 . . ?
C17C C16C C15C 122.5(4) . . ?
C17C C16C Br1C 118.5(4) . . ?
C15C C16C Br1C 118.9(4) . . ?
C16C C17C C18C 118.9(4) . . ?
C16C C17C H17C 120.5 . . ?
C18C C17C H17C 120.5 . . ?
C13C C18C C17C 119.5(4) . . ?
C13C C18C H18C 120.2 . . ?
C17C C18C H18C 120.2 . . ?
H12W O1W H11W 105.8 . . ?
H22W O2W H21W 122.5 . . ?
H31W O3W H32W 112.8 . . ?
H41W O4W H42W 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
Cl1 Cl1D 0.850(7) . ?
Br1A C16A 1.894(4) . ?
N1A O12A 1.204(5) . ?
N1A O11A 1.230(5) . ?
N1A C1A 1.474(5) . ?
N2A O22A 1.226(6) . ?
N2A O21A 1.230(6) . ?
N2A C3A 1.487(6) . ?
C1A C6A 1.377(6) . ?
C1A C2A 1.379(6) . ?
C2A C3A 1.376(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(6) . ?
C4A C5A 1.387(6) . ?
C4A N7A 1.450(5) . ?
C5A C6A 1.385(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N7A C8A 1.349(6) . ?
N7A C12A 1.364(5) . ?
C8A C9A 1.379(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.393(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.400(5) . ?
C10A C13A 1.478(5) . ?
C11A C12A 1.363(6) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.391(5) . ?
C13A C14A 1.399(6) . ?
C14A C15A 1.387(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.390(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.394(6) . ?
C17A C18A 1.394(6) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Br1B C16B 1.899(4) . ?
N1B O11B 1.224(5) . ?
N1B O12B 1.225(5) . ?
N1B C1B 1.473(5) . ?
N2B O21B 1.222(5) . ?
N2B O22B 1.226(5) . ?
N2B C3B 1.485(5) . ?
C1B C6B 1.374(5) . ?
C1B C2B 1.392(5) . ?
C2B C3B 1.385(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.408(5) . ?
C4B C5B 1.385(5) . ?
C4B N7B 1.451(5) . ?
C5B C6B 1.394(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N7B C12B 1.347(5) . ?
N7B C8B 1.361(5) . ?
C8B C9B 1.376(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.405(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.400(6) . ?
C10B C13B 1.473(5) . ?
C11B C12B 1.376(6) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.398(6) . ?
C13B C14B 1.403(5) . ?
C14B C15B 1.388(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.392(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(6) . ?
C17B C18B 1.396(6) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
Br1C C16C 1.903(5) . ?
N1C O11C 1.219(5) . ?
N1C O12C 1.227(5) . ?
N1C C1C 1.465(5) . ?
N2C O21C 1.214(5) . ?
N2C O22C 1.224(5) . ?
N2C C3C 1.478(5) . ?
C1C C6C 1.380(5) . ?
C1C C2C 1.389(6) . ?
C2C C3C 1.384(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.408(5) . ?
C4C C5C 1.385(6) . ?
C4C N7C 1.437(5) . ?
C5C C6C 1.397(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
N7C C12C 1.360(5) . ?
N7C C8C 1.362(5) . ?
C8C C9C 1.365(6) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.399(6) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.393(6) . ?
C10C C13C 1.483(6) . ?
C11C C12C 1.370(6) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.391(7) . ?
C13C C18C 1.406(6) . ?
C14C C15C 1.391(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.378(7) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.365(8) . ?
C17C C18C 1.409(7) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
O1W H12W 0.9275 . ?
O1W H11W 0.9742 . ?
O2W H22W 1.0258 . ?
O2W H21W 0.9528 . ?
O3W H31W 0.8257 . ?
O3W H32W 0.8901 . ?
O4W H41W 1.0270 . ?
O4W H42W 0.8025 . ?
