#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:03:18 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303359 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576281.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_1576281
loop_
_publ_author_name
'Kamin, Ashlyn A.'
'Schuster, Nathaniel J.'
'Xie, Haomiao'
'Le, Phuong H.'
'Snook, Kathleen M.'
'Krajewski, Sebastian'
'Kaminsky, Werner'
'Farha, Omar K.'
'Jasti, Ramesh'
'Xiao, Dianne J.'
_publ_section_title
;
 Permanently porous cycloparaphenylene nanohoops via supramolecular
 engineering.
;
_journal_name_full               'Chemical science'
_journal_paper_doi               10.1039/d5sc07685d
_journal_year                    2025
_chemical_formula_moiety         'C72 H40 B4 Br4 O8'
_chemical_formula_sum            'C72 H40 B4 Br4 O8'
_chemical_formula_weight         1395.92
_chemical_name_systematic        4BrB-12CPP
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-06-14T15:11:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.130(17)
_cell_angle_beta                 90.421(17)
_cell_angle_gamma                95.967(16)
_cell_formula_units_Z            2
_cell_length_a                   18.050(4)
_cell_length_b                   19.386(4)
_cell_length_c                   19.485(5)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.05
_cell_measurement_theta_min      3.08
_cell_measurement_wavelength     0.71073
_cell_volume                     6179(3)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      0.029293
_diffrn_orient_matrix_UB_12      -0.003839
_diffrn_orient_matrix_UB_13      -0.044526
_diffrn_orient_matrix_UB_21      -0.046038
_diffrn_orient_matrix_UB_22      -0.023543
_diffrn_orient_matrix_UB_23      -0.0338
_diffrn_orient_matrix_UB_31      -0.011598
_diffrn_orient_matrix_UB_32      0.051675
_diffrn_orient_matrix_UB_33      0.006837
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.3187
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        15.968
_diffrn_reflns_theta_max         15.968
_diffrn_reflns_theta_min         1.136
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.75
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     781
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     1599
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1390P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.3041
_reflns_Friedel_coverage         0
_reflns_number_gt                1780
_reflns_number_total             5953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           4BrB-12CPP
_cod_original_cell_volume        6180(2)
_cod_database_code               1576281
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_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
Br1 Br 0.5606(3) 0.9585(3) 0.7871(3) 0.272(3) Uani 1 1 d D U . . .
B1 B 0.4960(17) 0.8701(14) 0.7803(18) 0.175(10) Uani 1 1 d D U . . .
O1 O 0.4985(11) 0.8006(8) 0.7300(11) 0.183(7) Uani 1 1 d D U . . .
O2 O 0.4309(9) 0.8823(9) 0.8229(11) 0.157(6) Uani 1 1 d D U . . .
Br2 Br 0.1768(2) 0.5080(2) 0.7170(2) 0.171(2) Uani 1 1 d D U . . .
B2 B 0.2457(16) 0.5969(13) 0.7339(19) 0.145(10) Uani 1 1 d D U . . .
O3 O 0.2407(10) 0.6654(8) 0.7850(10) 0.161(7) Uani 1 1 d D U . . .
O4 O 0.3135(8) 0.5857(9) 0.6957(10) 0.144(6) Uani 1 1 d D U . . .
C1 C 0.4423(9) 0.7675(15) 0.7496(14) 0.153(8) Uani 1 1 d DG U . . .
C2 C 0.3956(16) 0.8105(7) 0.8028(11) 0.128(7) Uani 1 1 d DG U . . .
C3 C 0.3281(14) 0.7761(16) 0.8141(9) 0.141(7) Uani 1 1 d DG U . . .
C4 C 0.3073(9) 0.6988(17) 0.7723(14) 0.142(8) Uani 1 1 d DG U . . .
C5 C 0.3540(16) 0.6558(7) 0.7191(12) 0.136(8) Uani 1 1 d DG U . . .
C6 C 0.4215(14) 0.6901(15) 0.7078(10) 0.154(8) Uani 1 1 d DG U . . .
C7 C 0.4619(13) 0.6241(12) 0.6576(14) 0.131(7) Uani 1 1 d D U . . .
C8 C 0.4434(10) 0.5517(14) 0.6014(16) 0.170(9) Uani 1 1 d D U . . .
H8 H 0.394553 0.538383 0.577896 0.204 Uiso 1 1 calc R U . . .
C9 C 0.4935(15) 0.4980(9) 0.5783(13) 0.155(9) Uani 1 1 d D U . . .
H9 H 0.479543 0.449545 0.538368 0.186 Uiso 1 1 calc R U . . .
C10 C 0.5647(14) 0.5157(13) 0.6140(17) 0.156(9) Uani 1 1 d D U . . .
C11 C 0.5860(9) 0.5909(16) 0.6635(14) 0.140(8) Uani 1 1 d D U . . .
H11 H 0.637078 0.607065 0.679798 0.168 Uiso 1 1 calc R U . . .
C12 C 0.5345(16) 0.6430(10) 0.6898(14) 0.164(9) Uani 1 1 d D U . . .
H12 H 0.548659 0.691556 0.729627 0.197 Uiso 1 1 calc R U . . .
C13 C 0.6081(16) 0.4484(13) 0.601(2) 0.179(9) Uani 1 1 d D U . . .
C14 C 0.5675(9) 0.3796(17) 0.5906(18) 0.194(10) Uani 1 1 d D U . . .
H14 H 0.515196 0.372787 0.579865 0.233 Uiso 1 1 calc R U . . .
C15 C 0.6014(16) 0.3207(12) 0.5957(19) 0.181(10) Uani 1 1 d D U . . .
H15 H 0.571895 0.27547 0.591442 0.217 Uiso 1 1 calc R U . . .
C16 C 0.6788(17) 0.3277(14) 0.607(2) 0.186(11) Uani 1 1 d D U . . .
C17 C 0.7199(9) 0.3931(17) 0.6084(17) 0.169(10) Uani 1 1 d D U . . .
H17 H 0.772849 0.3973 0.611998 0.202 Uiso 1 1 calc R U . . .
C18 C 0.6857(15) 0.4525(12) 0.6047(18) 0.178(9) Uani 1 1 d D U . . .
H18 H 0.715192 0.496094 0.604939 0.213 Uiso 1 1 calc R U . . .
C19 C 0.280(2) 0.726(2) 1.373(2) 0.224(13) Uani 1 1 d D U . . .
C20 C 0.3135(15) 0.7976(19) 1.3832(16) 0.251(12) Uani 1 1 d D U . . .
H20 H 0.350827 0.823488 1.422673 0.301 Uiso 1 1 calc R U . . .
C21 C 0.2943(19) 0.8320(14) 1.337(2) 0.247(12) Uani 1 1 d D U . . .
H21 H 0.325524 0.874244 1.335963 0.297 Uiso 1 1 calc R U . . .
C22 C 0.229(2) 0.8041(19) 1.2905(18) 0.232(11) Uani 1 1 d D U . . .
C23 C 0.1867(13) 0.7404(19) 1.2921(17) 0.231(12) Uani 1 1 d D U . . .
H23 H 0.136983 0.726704 1.270747 0.278 Uiso 1 1 calc R U . . .
C24 C 0.2163(19) 0.6966(12) 1.325(2) 0.231(12) Uani 1 1 d D U . . .
H24 H 0.193416 0.646568 1.313341 0.277 Uiso 1 1 calc R U . . .
C25 C 0.213(2) 0.8382(19) 1.2346(14) 0.224(11) Uani 1 1 d D U . . .
C26 C 0.2547(15) 0.9031(17) 1.2351(12) 0.205(10) Uani 1 1 d D U . . .
H26 H 0.288716 0.933005 1.276577 0.246 Uiso 1 1 calc R U . . .
C27 C 0.2471(17) 0.9249(12) 1.1760(19) 0.207(10) Uani 1 1 d D U . . .
H27 H 0.263472 0.975542 1.182781 0.248 Uiso 1 1 calc R U . . .
C28 C 0.2153(19) 0.872(2) 1.1064(12) 0.195(10) Uani 1 1 d D U . . .
C29 C 0.1757(18) 0.8055(15) 1.1051(12) 0.222(11) Uani 1 1 d D U . . .
H29 H 0.154934 0.76711 1.058566 0.267 Uiso 1 1 calc R U . . .
C30 C 0.1663(15) 0.7947(13) 1.1710(19) 0.219(11) Uani 1 1 d D U . . .
H30 H 0.12809 0.757914 1.172619 0.263 Uiso 1 1 calc R U . . .
C31 C 0.2375(19) 0.8752(19) 1.0326(11) 0.199(10) Uani 1 1 d D U . . .
C32 C 0.3088(16) 0.9032(14) 1.0227(12) 0.185(9) Uani 1 1 d D U . . .
H32 H 0.33702 0.941767 1.064661 0.222 Uiso 1 1 calc R U . . .
C33 C 0.3397(11) 0.8760(18) 0.9528(18) 0.189(10) Uani 1 1 d D U . . .
H33 H 0.389613 0.893844 0.947952 0.226 Uiso 1 1 calc R U . . .
C34 C 0.2974(18) 0.8225(16) 0.8897(10) 0.165(8) Uani 1 1 d D U . . .
C35 C 0.2217(17) 0.8070(16) 0.8975(13) 0.196(10) Uani 1 1 d D U . . .
H35 H 0.189741 0.778855 0.853838 0.235 Uiso 1 1 calc R U . . .
C36 C 0.1918(10) 0.8320(18) 0.9680(19) 0.183(9) Uani 1 1 d D U . . .
H36 H 0.14022 0.819611 0.972141 0.22 Uiso 1 1 calc R U . . .
Br3 Br -0.0150(3) 0.6873(3) 0.8797(3) 0.237(3) Uani 1 1 d D U . . .
B3 B -0.0107(15) 0.6674(19) 0.7747(13) 0.160(9) Uani 1 1 d D U . . .
O5 O -0.0661(10) 0.6359(11) 0.7241(8) 0.158(6) Uani 1 1 d D U . . .
O6 O 0.0616(9) 0.6712(12) 0.7462(8) 0.159(6) Uani 1 1 d D U . . .
Br4 Br 0.04147(19) 0.5558(2) 0.3221(2) 0.1506(17) Uani 1 1 d D U . . .
B4 B 0.0358(15) 0.573(2) 0.4262(13) 0.148(9) Uani 1 1 d D U . . .
O7 O 0.0904(9) 0.6023(11) 0.4779(8) 0.146(6) Uani 1 1 d D U . . .
O8 O -0.0364(9) 0.5659(10) 0.4539(8) 0.133(5) Uani 1 1 d D U . . .
C37 C -0.0336(14) 0.6238(17) 0.6612(13) 0.123(6) Uani 1 1 d D U . . .
C38 C 0.0433(15) 0.6423(16) 0.6710(11) 0.125(7) Uani 1 1 d D U . . .
C39 C 0.0870(7) 0.6420(13) 0.6124(17) 0.112(6) Uani 1 1 d D U . . .
C40 C 0.0551(14) 0.6087(18) 0.5390(13) 0.127(7) Uani 1 1 d D U . . .
C41 C -0.0209(15) 0.5844(15) 0.5283(11) 0.120(7) Uani 1 1 d D U . . .
C42 C -0.0663(6) 0.5967(15) 0.5886(18) 0.129(6) Uani 1 1 d D U . . .
C43 C -0.1493(7) 0.5995(14) 0.5763(14) 0.106(7) Uani 1 1 d D U . . .
C44 C -0.1931(13) 0.6506(12) 0.6258(9) 0.119(8) Uani 1 1 d D U . . .
H44 H -0.179336 0.672911 0.678111 0.143 Uiso 1 1 calc R U . . .
C45 C -0.2569(12) 0.6696(10) 0.6003(12) 0.098(7) Uani 1 1 d D U . . .
H45 H -0.280714 0.711476 0.63281 0.118 Uiso 1 1 calc R U . . .
C46 C -0.2854(9) 0.6265(14) 0.5265(13) 0.088(7) Uani 1 1 d D U . . .
C47 C -0.2510(12) 0.5632(11) 0.4828(9) 0.094(7) Uani 1 1 d D U . . .
H47 H -0.274692 0.527715 0.436193 0.113 Uiso 1 1 calc R U . . .
C48 C -0.1825(12) 0.5506(10) 0.5058(12) 0.092(6) Uani 1 1 d D U . . .
H48 H -0.15833 0.508736 0.473659 0.111 Uiso 1 1 calc R U . . .
C49 C -0.3413(14) 0.6638(13) 0.4983(14) 0.106(8) Uani 1 1 d D U . . .
C50 C -0.3823(14) 0.7167(14) 0.5495(9) 0.116(8) Uani 1 1 d D U . . .
H50 H -0.384712 0.719409 0.599243 0.139 Uiso 1 1 calc R U . . .
C51 C -0.4198(13) 0.7657(12) 0.5301(12) 0.118(9) Uani 1 1 d D U . . .
H51 H -0.448451 0.80053 0.565885 0.141 Uiso 1 1 calc R U . . .
C52 C -0.4154(14) 0.7636(11) 0.4578(14) 0.109(9) Uani 1 1 d D U . . .
C53 C -0.3794(13) 0.7066(14) 0.4050(9) 0.106(8) Uani 1 1 d D U . . .
H53 H -0.380663 0.700887 0.354146 0.127 Uiso 1 1 calc R U . . .
C54 C -0.3418(13) 0.6578(11) 0.4245(12) 0.117(8) Uani 1 1 d D U . . .
H54 H -0.316305 0.620293 0.387666 0.141 Uiso 1 1 calc R U . . .
C55 C 0.4309(15) 1.1696(9) 0.5597(13) 0.106(9) Uani 1 1 d D U . . .
C56 C 0.4531(13) 1.1780(8) 0.6314(11) 0.100(8) Uani 1 1 d D U . . .
H56 H 0.468715 1.227584 0.668813 0.12 Uiso 1 1 calc R U . . .
C57 C 0.4532(14) 1.1159(13) 0.6497(9) 0.116(8) Uani 1 1 d D U . . .
H57 H 0.467755 1.123338 0.699411 0.14 Uiso 1 1 calc R U . . .
C58 C 0.4317(16) 1.0427(10) 0.5950(13) 0.113(8) Uani 1 1 d D U . . .
C59 C 0.4166(15) 1.0337(8) 0.5216(11) 0.118(8) Uani 1 1 d D U . . .
H59 H 0.407756 0.983846 0.482556 0.142 Uiso 1 1 calc R U . . .
C60 C 0.4143(14) 1.0961(12) 0.5041(9) 0.104(8) Uani 1 1 d D U . . .
H60 H 0.401248 1.08863 0.453975 0.125 Uiso 1 1 calc R U . . .
C61 C 0.4204(14) 0.9766(10) 0.6179(14) 0.106(8) Uani 1 1 d D U . . .
C62 C 0.3917(14) 0.9885(8) 0.6871(11) 0.115(8) Uani 1 1 d D U . . .
H62 H 0.396312 1.038569 0.725819 0.139 Uiso 1 1 calc R U . . .
C63 C 0.3564(14) 0.9286(13) 0.7009(10) 0.127(8) Uani 1 1 d D U . . .
H63 H 0.34071 0.937183 0.749888 0.152 Uiso 1 1 calc R U . . .
C64 C 0.3441(12) 0.8558(10) 0.6427(13) 0.100(8) Uani 1 1 d D U . . .
C65 C 0.3812(14) 0.8425(8) 0.5769(11) 0.111(8) Uani 1 1 d D U . . .
H65 H 0.382593 0.791671 0.541082 0.133 Uiso 1 1 calc R U . . .
C66 C 0.4162(14) 0.9024(13) 0.5628(10) 0.119(8) Uani 1 1 d D U . . .
H66 H 0.437177 0.892647 0.515639 0.142 Uiso 1 1 calc R U . . .
C67 C 0.2916(11) 0.7895(11) 0.6437(14) 0.111(8) Uani 1 1 d D U . . .
C68 C 0.2340(13) 0.8119(8) 0.6920(12) 0.108(8) Uani 1 1 d D U . . .
H68 H 0.236431 0.863413 0.72745 0.13 Uiso 1 1 calc R U . . .
C69 C 0.1729(11) 0.7610(13) 0.6896(12) 0.118(8) Uani 1 1 d D U . . .
H69 H 0.136943 0.776333 0.726697 0.142 Uiso 1 1 calc R U . . .
C70 C 0.1643(9) 0.6873(12) 0.6329(14) 0.108(7) Uani 1 1 d D U . . .
C71 C 0.2238(13) 0.6637(8) 0.5875(12) 0.105(8) Uani 1 1 d D U . . .
H71 H 0.221516 0.612116 0.552348 0.126 Uiso 1 1 calc R U . . .
C72 C 0.2865(10) 0.7137(12) 0.5921(12) 0.105(7) Uani 1 1 d D U . . .
H72 H 0.326067 0.696225 0.559923 0.126 Uiso 1 1 calc 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.006 '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
O1 B1 O2 115.6(19) . . ?
O1 B1 Br1 125.5(18) . . ?
O2 B1 Br1 117.6(16) . . ?
O1 B1 C1 40.3(12) . . ?
O2 B1 C1 75.8(14) . . ?
Br1 B1 C1 165.7(18) . . ?
C1 O1 B1 99(2) . . ?
C2 O2 B1 103.4(19) . . ?
O3 B2 O4 116.4(19) . . ?
O3 B2 Br2 125.5(18) . . ?
O4 B2 Br2 117.5(16) . . ?
O3 B2 C4 43.1(13) . . ?
O4 B2 C4 73.4(15) . . ?
Br2 B2 C4 168.0(18) . . ?
B2 O3 C4 97(2) . . ?
C5 O4 B2 107(2) . . ?
O1 C1 C2 120(3) . . ?
O1 C1 C6 119(3) . . ?
C2 C1 C6 120 . . ?
O1 C1 B1 41.1(11) . . ?
C2 C1 B1 79(2) . . ?
C6 C1 B1 160(2) . . ?
O2 C2 C3 138(3) . . ?
O2 C2 C1 101(3) . . ?
C3 C2 C1 120 . . ?
C2 C3 C4 120 . . ?
C2 C3 C34 112(3) . . ?
C4 C3 C34 124(3) . . ?
O3 C4 C5 121(3) . . ?
O3 C4 C3 119(3) . . ?
C5 C4 C3 120 . . ?
O3 C4 B2 40.4(10) . . ?
C5 C4 B2 80(2) . . ?
C3 C4 B2 160(2) . . ?
O4 C5 C4 99(3) . . ?
O4 C5 C6 141(3) . . ?
C4 C5 C6 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 C7 104(3) . . ?
C1 C6 C7 135(3) . . ?
C8 C7 C12 117.8(6) . . ?
C8 C7 C6 138(2) . . ?
C12 C7 C6 104(2) . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 117.4(6) . . ?
C11 C10 C13 126(3) . . ?
C9 C10 C13 116(3) . . ?
C12 C11 C10 121.6(7) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 119.9(6) . . ?
C11 C12 H12 120 . . ?
C7 C12 H12 120 . . ?
C14 C13 C18 117.5(6) . . ?
C14 C13 C10 118(3) . . ?
C18 C13 C10 125(3) . . ?
C15 C14 C13 121.8(7) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 117.7(6) . . ?
C17 C16 C19 117(3) . 2_667 ?
C15 C16 C19 125(3) . 2_667 ?
C18 C17 C16 121.7(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 120.3(6) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 117.3(6) . . ?
C20 C19 C16 121(3) . 2_667 ?
C24 C19 C16 119(3) . 2_667 ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 C25 124(3) . . ?
C21 C22 C25 118(3) . . ?
C24 C23 C22 121.0(8) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 119.9(7) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 117.0(6) . . ?
C26 C25 C22 123(3) . . ?
C30 C25 C22 118(3) . . ?
C27 C26 C25 121.1(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 117.1(6) . . ?
C29 C28 C31 119(3) . . ?
C27 C28 C31 122(3) . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 119.7(8) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 117.3(6) . . ?
C32 C31 C28 123(3) . . ?
C36 C31 C28 118(3) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.9(6) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C35 C34 C33 117.5(6) . . ?
C35 C34 C3 117(3) . . ?
C33 C34 C3 125(3) . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 120.1(7) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O5 B3 O6 115.8(19) . . ?
O5 B3 Br3 125.5(19) . . ?
O6 B3 Br3 117.2(16) . . ?
O5 B3 C37 38.7(12) . . ?
O6 B3 C37 77.3(14) . . ?
Br3 B3 C37 162.7(18) . . ?
C37 O5 B3 103(2) . . ?
C38 O6 B3 100.4(19) . . ?
O7 B4 O8 115.1(19) . . ?
O7 B4 Br4 125.9(19) . . ?
O8 B4 Br4 117.9(16) . . ?
O7 B4 C40 39.7(12) . . ?
O8 B4 C40 75.6(14) . . ?
Br4 B4 C40 164.8(18) . . ?
B4 O7 C40 101(2) . . ?
C41 O8 B4 102.9(19) . . ?
O5 C37 C38 113(3) . . ?
O5 C37 C42 128(3) . . ?
C38 C37 C42 118.2(6) . . ?
O5 C37 B3 38.7(12) . . ?
C38 C37 B3 74.7(19) . . ?
C42 C37 B3 167(2) . . ?
O6 C38 C37 108(3) . . ?
O6 C38 C39 129(3) . . ?
C37 C38 C39 122.1(7) . . ?
C38 C39 C40 118.8(6) . . ?
C38 C39 C70 118(2) . . ?
C40 C39 C70 123(3) . . ?
O7 C40 C41 116(3) . . ?
O7 C40 C39 125(3) . . ?
C41 C40 C39 118.4(6) . . ?
O7 C40 B4 39.2(11) . . ?
C41 C40 B4 76.8(19) . . ?
C39 C40 B4 164(2) . . ?
O8 C41 C42 132(3) . . ?
O8 C41 C40 104(2) . . ?
C42 C41 C40 121.8(7) . . ?
C41 C42 C37 119.3(6) . . ?
C41 C42 C43 118(3) . . ?
C37 C42 C43 121(3) . . ?
C44 C43 C48 116.9(6) . . ?
C44 C43 C42 126(2) . . ?
C48 C43 C42 117(2) . . ?
C43 C44 C45 121.4(7) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 117.9(6) . . ?
C47 C46 C49 126(2) . . ?
C45 C46 C49 115(2) . . ?
C46 C47 C48 121.4(6) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C43 119.9(6) . . ?
C47 C48 H48 120 . . ?
C43 C48 H48 120 . . ?
C50 C49 C54 118.3(6) . . ?
C50 C49 C46 120(2) . . ?
C54 C49 C46 121(2) . . ?
C49 C50 C51 121.8(6) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 119.8(6) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C53 C52 C51 118.1(6) . . ?
C53 C52 C55 118(2) . 2_576 ?
C51 C52 C55 122(2) . 2_576 ?
C54 C53 C52 121.7(6) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C49 119.9(6) . . ?
C53 C54 H54 120 . . ?
C49 C54 H54 120 . . ?
C56 C55 C60 118.2(6) . . ?
C56 C55 C52 123(2) . 2_576 ?
C60 C55 C52 119(2) . 2_576 ?
C55 C56 C57 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 118.4(6) . . ?
C59 C58 C61 122(2) . . ?
C57 C58 C61 119.5(19) . . ?
C60 C59 C58 121.3(6) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C55 120.2(6) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C62 C61 C66 118.6(6) . . ?
C62 C61 C58 119(2) . . ?
C66 C61 C58 120(2) . . ?
C61 C62 C63 121.3(6) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C64 119.8(6) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 117.8(6) . . ?
C65 C64 C67 116.5(19) . . ?
C63 C64 C67 126(2) . . ?
C66 C65 C64 121.1(6) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C61 120.0(6) . . ?
C65 C66 H66 120 . . ?
C61 C66 H66 120 . . ?
C68 C67 C72 118.0(6) . . ?
C68 C67 C64 114(2) . . ?
C72 C67 C64 127(2) . . ?
C67 C68 C69 121.7(6) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C70 120.0(6) . . ?
C68 C69 H69 120 . . ?
C70 C69 H69 120 . . ?
C71 C70 C69 117.7(6) . . ?
C71 C70 C39 122(2) . . ?
C69 C70 C39 120(2) . . ?
C72 C71 C70 121.6(6) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C67 120.3(6) . . ?
C71 C72 H72 119.8 . . ?
C67 C72 H72 119.8 . . ?
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 B1 1.93(2) . ?
B1 O1 1.31(2) . ?
B1 O2 1.43(2) . ?
B1 C1 1.97(3) . ?
O1 C1 1.29(2) . ?
O2 C2 1.37(2) . ?
Br2 B2 1.92(2) . ?
B2 O3 1.31(2) . ?
B2 O4 1.43(2) . ?
B2 C4 2.01(3) . ?
O3 C4 1.38(2) . ?
O4 C5 1.37(2) . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C2 C3 1.39 . ?
C3 C4 1.39 . ?
C3 C34 1.522(5) . ?
C4 C5 1.39 . ?
C5 C6 1.39 . ?
C6 C7 1.519(5) . ?
C7 C8 1.386(5) . ?
C7 C12 1.394(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.95 . ?
C9 C10 1.397(5) . ?
C9 H9 0.95 . ?
C10 C11 1.391(5) . ?
C10 C13 1.524(5) . ?
C11 C12 1.388(5) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.389(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.95 . ?
C15 C16 1.396(5) . ?
C15 H15 0.95 . ?
C16 C17 1.392(5) . ?
C16 C19 1.52(2) 2_667 ?
C17 C18 1.388(5) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.390(5) . ?
C19 C24 1.394(5) . ?
C20 C21 1.389(5) . ?
C20 H20 0.95 . ?
C21 C22 1.397(5) . ?
C21 H21 0.95 . ?
C22 C23 1.392(5) . ?
C22 C25 1.524(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.391(5) . ?
C25 C30 1.396(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.95 . ?
C27 C28 1.397(5) . ?
C27 H27 0.95 . ?
C28 C29 1.393(5) . ?
C28 C31 1.523(5) . ?
C29 C30 1.390(5) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.390(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.95 . ?
C33 C34 1.396(5) . ?
C33 H33 0.95 . ?
C34 C35 1.392(5) . ?
C35 C36 1.389(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
Br3 B3 1.92(2) . ?
B3 O5 1.31(2) . ?
B3 O6 1.43(2) . ?
B3 C37 2.04(3) . ?
O5 C37 1.31(2) . ?
O6 C38 1.36(2) . ?
Br4 B4 1.92(2) . ?
B4 O7 1.31(2) . ?
B4 O8 1.43(2) . ?
B4 C40 2.03(3) . ?
O7 C40 1.32(2) . ?
O8 C41 1.36(2) . ?
C37 C38 1.388(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.390(5) . ?
C39 C40 1.396(5) . ?
C39 C70 1.527(5) . ?
C40 C41 1.390(5) . ?
C41 C42 1.390(5) . ?
C42 C43 1.525(5) . ?
C43 C44 1.389(5) . ?
C43 C48 1.396(5) . ?
C44 C45 1.391(5) . ?
C44 H44 0.95 . ?
C45 C46 1.396(5) . ?
C45 H45 0.95 . ?
C46 C47 1.390(5) . ?
C46 C49 1.521(18) . ?
C47 C48 1.390(5) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 C50 1.387(5) . ?
C49 C54 1.393(5) . ?
C50 C51 1.389(5) . ?
C50 H50 0.95 . ?
C51 C52 1.395(5) . ?
C51 H51 0.95 . ?
C52 C53 1.389(5) . ?
C52 C55 1.520(5) 2_576 ?
C53 C54 1.389(5) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 C56 1.388(5) . ?
C55 C60 1.393(5) . ?
C56 C57 1.389(5) . ?
C56 H56 0.95 . ?
C57 C58 1.394(5) . ?
C57 H57 0.95 . ?
C58 C59 1.390(5) . ?
C58 C61 1.516(18) . ?
C59 C60 1.389(5) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 C62 1.386(5) . ?
C61 C66 1.393(5) . ?
C62 C63 1.389(5) . ?
C62 H62 0.95 . ?
C63 C64 1.397(5) . ?
C63 H63 0.95 . ?
C64 C65 1.390(5) . ?
C64 C67 1.524(5) . ?
C65 C66 1.390(5) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C67 C68 1.388(5) . ?
C67 C72 1.393(5) . ?
C68 C69 1.389(5) . ?
C68 H68 0.95 . ?
C69 C70 1.395(5) . ?
C69 H69 0.95 . ?
C70 C71 1.390(5) . ?
C71 C72 1.388(5) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?
