#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:57:35 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243632.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_7243632
loop_
_publ_author_name
'Tominaga, Masahide'
'Shinkawa, Shoyo'
'Hyodo, Tadashi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Dynamic behavior of macrocycle-based organic frameworks in single-crystal
 to single-crystal guest exchanges
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7039
_journal_page_last               7043
_journal_paper_doi               10.1039/D1CE01003D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C60 H64 Br4 N4 O6'
_chemical_formula_weight         1256.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                72.604(5)
_cell_angle_beta                 89.478(5)
_cell_angle_gamma                83.484(5)
_cell_formula_units_Z            1
_cell_length_a                   7.803(2)
_cell_length_b                   11.554(3)
_cell_length_c                   15.741(4)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     1345.0(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.713
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.713
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16698
_diffrn_reflns_point_group_measured_fraction_full 0.713
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         79.659
_diffrn_reflns_theta_min         6.786
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.101
_exptl_absorpt_correction_T_max  0.7411
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0334
_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)+(0.0795P)²+2.8707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5180
_reflns_number_total             5312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01003d2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 7243631--7243635.cif.'
_cod_database_code               7243632
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.639
_shelx_estimated_absorpt_t_max   0.685
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1095(4) 0.2537(3) 0.07503(19) 0.0221(6) Uani 1 1 d . . . . .
H1A H 0.045358 0.182525 0.081512 0.027 Uiso 1 1 calc R U . . .
H1AB H 0.110693 0.299744 0.010964 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2940(4) 0.2103(3) 0.11114(19) 0.0205(6) Uani 1 1 d . . . . .
H2 H 0.351771 0.156549 0.077416 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3946(4) 0.3212(3) 0.09935(19) 0.0187(6) Uani 1 1 d . . . . .
H3A H 0.515005 0.292925 0.121620 0.022 Uiso 1 1 calc R U . . .
H3AB H 0.397183 0.367421 0.035392 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3071(3) 0.4044(2) 0.15132(17) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.1210(4) 0.4459(2) 0.11520(18) 0.0170(5) Uani 1 1 d . . . . .
H5A H 0.122142 0.492744 0.051303 0.020 Uiso 1 1 calc R U . . .
H5AB H 0.062682 0.500251 0.147416 0.020 Uiso 1 1 calc R U . . .
C6 C 0.0208(4) 0.3356(3) 0.12662(19) 0.0192(6) Uani 1 1 d . . . . .
H6 H -0.099903 0.364598 0.102777 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3035(4) 0.3284(2) 0.25093(18) 0.0154(5) Uani 1 1 d . . . . .
H7A H 0.423286 0.299754 0.274078 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.249468 0.381167 0.285461 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4080(4) 0.5132(3) 0.14255(17) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.5810(4) 0.4927(3) 0.1721(2) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.633582 0.411512 0.198161 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6762(4) 0.5895(3) 0.1639(2) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.793842 0.574275 0.183212 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6003(4) 0.7086(3) 0.12749(19) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.4288(4) 0.7300(3) 0.1006(2) 0.0223(6) Uani 1 1 d . . . . .
C13 C 0.3330(4) 0.6333(3) 0.10738(19) 0.0186(5) Uani 1 1 d . . . . .
H13 H 0.215466 0.649438 0.087821 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7205(4) 0.8539(3) 0.17930(19) 0.0204(6) Uani 1 1 d . . . . .
C15 C 0.8412(4) 0.9370(3) 0.1674(2) 0.0275(7) Uani 1 1 d . . . . .
H15 H 0.906509 0.955105 0.114747 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7699(4) 0.9611(3) 0.30116(18) 0.0186(6) Uani 1 1 d . . . . .
C17 C 0.6517(4) 0.8774(3) 0.31298(19) 0.0186(5) Uani 1 1 d . . . . .
H17 H 0.588325 0.857689 0.366211 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7960(4) 0.9644(3) 0.45010(18) 0.0177(5) Uani 1 1 d . . . . .
C19 C 0.8690(4) 0.8440(3) 0.48584(19) 0.0199(6) Uani 1 1 d . . . . .
H19 H 0.917587 0.799526 0.447763 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8705(4) 0.7887(3) 0.57749(19) 0.0190(6) Uani 1 1 d . . . . .
H20 H 0.920122 0.706200 0.600921 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8016(4) 0.8505(3) 0.63606(18) 0.0163(5) Uani 1 1 d . . . . .
C22 C 0.7347(4) 0.9724(2) 0.59930(18) 0.0166(5) Uani 1 1 d . . . . .
H22 H 0.690580 1.018315 0.637297 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7316(4) 1.0278(3) 0.50740(19) 0.0176(5) Uani 1 1 d . . . . .
C24 C 0.7981(4) 0.7832(2) 0.73553(18) 0.0160(5) Uani 1 1 d . . . . .
C25 C 0.9833(4) 0.7363(3) 0.77398(18) 0.0182(5) Uani 1 1 d . . . . .
H25A H 1.041138 0.682820 0.740935 0.022 Uiso 1 1 calc R U . . .
H25B H 1.050274 0.806300 0.766490 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7088(4) 0.8631(3) 0.78922(19) 0.0196(6) Uani 1 1 d . . . . .
H26A H 0.589107 0.892315 0.766036 0.024 Uiso 1 1 calc R U . . .
H26B H 0.771030 0.935282 0.782287 0.024 Uiso 1 1 calc R U . . .
N1 N 0.8654(4) 0.9909(3) 0.22898(17) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.6256(3) 0.8241(2) 0.25076(16) 0.0191(5) Uani 1 1 d . . . . .
C1A C 0.6868(6) 0.5528(4) 0.4265(3) 0.0462(10) Uani 1 1 d . . . A -1
H1AA H 0.618678 0.608534 0.375572 0.069 Uiso 1 1 calc R U . A -1
H1AC H 0.691785 0.591709 0.473712 0.069 Uiso 1 1 calc R U . A -1
H1AD H 0.632762 0.477324 0.448910 0.069 Uiso 1 1 calc R U . A -1
C2A C 0.8648(5) 0.5239(3) 0.3979(3) 0.0357(8) Uani 1 1 d . . . A -1
H2AA H 0.931092 0.462085 0.447695 0.043 Uiso 1 1 calc R U . A -1
H2AB H 0.860003 0.489701 0.347474 0.043 Uiso 1 1 calc R U . A -1
C3A C 1.1113(5) 0.6142(4) 0.3341(3) 0.0398(9) Uani 1 1 d . . . A -1
H3AA H 1.095540 0.598176 0.276431 0.048 Uiso 1 1 calc R U . A -1
H3AC H 1.181607 0.542468 0.374438 0.048 Uiso 1 1 calc R U . A -1
C4A C 1.2030(5) 0.7258(5) 0.3199(3) 0.0452(10) Uani 1 1 d . . . A -1
H4AA H 1.311617 0.715344 0.289864 0.068 Uiso 1 1 calc R U . A -1
H4AB H 1.227407 0.737257 0.377667 0.068 Uiso 1 1 calc R U . A -1
H4AC H 1.129814 0.797488 0.283099 0.068 Uiso 1 1 calc R U . A -1
O1A O 0.9485(3) 0.6323(2) 0.37155(18) 0.0338(5) Uani 1 1 d . . . A -1
O1 O 0.7024(3) 0.8043(2) 0.11210(15) 0.0291(5) Uani 1 1 d . . . . .
O2 O 0.7924(3) 1.02565(19) 0.35971(13) 0.0247(5) Uani 1 1 d . . . . .
Br1 Br 0.32286(5) 0.89318(3) 0.05413(3) 0.03645(14) Uani 1 1 d . . . . .
Br2 Br 0.63500(4) 1.19370(3) 0.45948(2) 0.02253(13) Uani 1 1 d . . . . .
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'
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'
Br Br -0.6763 1.2805 '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
C2 C1 C6 109.3(2) . . ?
C2 C1 H1A 109.8 . . ?
C6 C1 H1A 109.8 . . ?
C2 C1 H1AB 109.8 . . ?
C6 C1 H1AB 109.8 . . ?
H1A C1 H1AB 108.3 . . ?
C1 C2 C3 109.7(2) . . ?
C1 C2 C26 109.6(2) . 2_666 ?
C3 C2 C26 110.0(2) . 2_666 ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C26 C2 H2 109.2 2_666 . ?
C4 C3 C2 109.6(2) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3AB 109.7 . . ?
C2 C3 H3AB 109.7 . . ?
H3A C3 H3AB 108.2 . . ?
C8 C4 C5 111.5(2) . . ?
C8 C4 C3 110.4(2) . . ?
C5 C4 C3 108.2(2) . . ?
C8 C4 C7 109.4(2) . . ?
C5 C4 C7 109.0(2) . . ?
C3 C4 C7 108.2(2) . . ?
C4 C5 C6 110.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
C6 C5 H5AB 109.5 . . ?
H5A C5 H5AB 108.1 . . ?
C1 C6 C5 109.1(2) . . ?
C1 C6 C25 109.9(2) . 2_666 ?
C5 C6 C25 109.5(2) . 2_666 ?
C1 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
C25 C6 H6 109.4 2_666 . ?
C24 C7 C4 112.0(2) 2_666 . ?
C24 C7 H7A 109.2 2_666 . ?
C4 C7 H7A 109.2 . . ?
C24 C7 H7AB 109.2 2_666 . ?
C4 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 C4 122.2(2) . . ?
C9 C8 C4 119.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 O1 121.0(3) . . ?
C10 C11 O1 119.2(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 Br1 119.6(2) . . ?
C13 C12 Br1 119.8(2) . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N2 C14 O1 120.5(3) . . ?
N2 C14 C15 123.1(3) . . ?
O1 C14 C15 116.4(3) . . ?
N1 C15 C14 120.4(3) . . ?
N1 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N1 C16 O2 114.0(2) . . ?
N1 C16 C17 122.6(3) . . ?
O2 C16 C17 123.3(3) . . ?
N2 C17 C16 120.9(3) . . ?
N2 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C23 C18 O2 118.3(3) . . ?
C23 C18 C19 118.7(3) . . ?
O2 C18 C19 122.9(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 117.2(3) . . ?
C22 C21 C24 123.0(2) . . ?
C20 C21 C24 119.9(2) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 121.3(3) . . ?
C18 C23 Br2 119.1(2) . . ?
C22 C23 Br2 119.6(2) . . ?
C21 C24 C26 112.8(2) . . ?
C21 C24 C25 110.6(2) . . ?
C26 C24 C25 108.8(2) . . ?
C21 C24 C7 108.9(2) . 2_666 ?
C26 C24 C7 107.4(2) . 2_666 ?
C25 C24 C7 108.2(2) . 2_666 ?
C6 C25 C24 110.5(2) 2_666 . ?
C6 C25 H25A 109.5 2_666 . ?
C24 C25 H25A 109.5 . . ?
C6 C25 H25B 109.5 2_666 . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C24 C26 C2 110.5(2) . 2_666 ?
C24 C26 H26A 109.6 . . ?
C2 C26 H26A 109.6 2_666 . ?
C24 C26 H26B 109.6 . . ?
C2 C26 H26B 109.6 2_666 . ?
H26A C26 H26B 108.1 . . ?
C15 N1 C16 116.7(3) . . ?
C14 N2 C17 116.3(2) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
C2A C1A H1AD 109.5 . . ?
H1AA C1A H1AD 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
O1A C2A C1A 109.6(3) . . ?
O1A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
O1A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.2 . . ?
O1A C3A C4A 109.8(3) . . ?
O1A C3A H3AA 109.7 . . ?
C4A C3A H3AA 109.7 . . ?
O1A C3A H3AC 109.7 . . ?
C4A C3A H3AC 109.7 . . ?
H3AA C3A H3AC 108.2 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A O1A C2A 112.5(3) . . ?
C14 O1 C11 117.4(2) . . ?
C16 O2 C18 118.3(2) . . ?
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
C1 C2 1.525(4) . ?
C1 C6 1.527(4) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.541(4) . ?
C2 C26 1.545(4) 2_666 ?
C2 H2 1.0000 . ?
C3 C4 1.540(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C8 1.529(4) . ?
C4 C5 1.534(4) . ?
C4 C7 1.553(4) . ?
C5 C6 1.535(4) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C25 1.538(4) 2_666 ?
C6 H6 1.0000 . ?
C7 C24 1.550(4) 2_666 ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C13 1.392(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 O1 1.398(3) . ?
C12 C13 1.391(4) . ?
C12 Br1 1.899(3) . ?
C13 H13 0.9500 . ?
C14 N2 1.321(4) . ?
C14 O1 1.361(3) . ?
C14 C15 1.392(4) . ?
C15 N1 1.325(4) . ?
C15 H15 0.9500 . ?
C16 N1 1.332(4) . ?
C16 O2 1.371(3) . ?
C16 C17 1.382(4) . ?
C17 N2 1.332(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.381(4) . ?
C18 O2 1.386(3) . ?
C18 C19 1.391(4) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 C24 1.527(4) . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 Br2 1.905(3) . ?
C24 C26 1.536(4) . ?
C24 C25 1.546(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C1A C2A 1.489(6) . ?
C1A H1AA 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C2A O1A 1.427(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A O1A 1.417(4) . ?
C3A C4A 1.502(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AC 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
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
C6 C1 C2 C3 -60.5(3) . . . . ?
C6 C1 C2 C26 60.3(3) . . . 2_666 ?
C1 C2 C3 C4 60.6(3) . . . . ?
C26 C2 C3 C4 -60.0(3) 2_666 . . . ?
C2 C3 C4 C8 178.4(2) . . . . ?
C2 C3 C4 C5 -59.2(3) . . . . ?
C2 C3 C4 C7 58.7(3) . . . . ?
C8 C4 C5 C6 -178.7(2) . . . . ?
C3 C4 C5 C6 59.7(3) . . . . ?
C7 C4 C5 C6 -57.8(3) . . . . ?
C2 C1 C6 C5 59.9(3) . . . . ?
C2 C1 C6 C25 -60.2(3) . . . 2_666 ?
C4 C5 C6 C1 -60.4(3) . . . . ?
C4 C5 C6 C25 60.0(3) . . . 2_666 ?
C8 C4 C7 C24 179.7(2) . . . 2_666 ?
C5 C4 C7 C24 57.5(3) . . . 2_666 ?
C3 C4 C7 C24 -60.0(3) . . . 2_666 ?
C5 C4 C8 C13 1.3(3) . . . . ?
C3 C4 C8 C13 121.6(3) . . . . ?
C7 C4 C8 C13 -119.4(3) . . . . ?
C5 C4 C8 C9 -179.9(2) . . . . ?
C3 C4 C8 C9 -59.6(3) . . . . ?
C7 C4 C8 C9 59.4(3) . . . . ?
C13 C8 C9 C10 -2.1(4) . . . . ?
C4 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C9 C10 C11 O1 -174.1(3) . . . . ?
C10 C11 C12 C13 -1.9(4) . . . . ?
O1 C11 C12 C13 172.9(3) . . . . ?
C10 C11 C12 Br1 178.1(2) . . . . ?
O1 C11 C12 Br1 -7.1(4) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
Br1 C12 C13 C8 -179.0(2) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
C4 C8 C13 C12 179.8(3) . . . . ?
N2 C14 C15 N1 -0.2(6) . . . . ?
O1 C14 C15 N1 179.1(3) . . . . ?
N1 C16 C17 N2 -1.4(5) . . . . ?
O2 C16 C17 N2 174.8(3) . . . . ?
C23 C18 C19 C20 2.1(4) . . . . ?
O2 C18 C19 C20 179.0(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C19 C20 C21 C24 176.7(3) . . . . ?
C20 C21 C22 C23 2.4(4) . . . . ?
C24 C21 C22 C23 -176.2(3) . . . . ?
O2 C18 C23 C22 -178.6(3) . . . . ?
C19 C18 C23 C22 -1.6(4) . . . . ?
O2 C18 C23 Br2 1.9(4) . . . . ?
C19 C18 C23 Br2 178.9(2) . . . . ?
C21 C22 C23 C18 -0.7(4) . . . . ?
C21 C22 C23 Br2 178.8(2) . . . . ?
C22 C21 C24 C26 1.7(4) . . . . ?
C20 C21 C24 C26 -176.8(3) . . . . ?
C22 C21 C24 C25 -120.4(3) . . . . ?
C20 C21 C24 C25 61.1(3) . . . . ?
C22 C21 C24 C7 120.9(3) . . . 2_666 ?
C20 C21 C24 C7 -57.6(3) . . . 2_666 ?
C21 C24 C25 C6 -177.9(2) . . . 2_666 ?
C26 C24 C25 C6 57.7(3) . . . 2_666 ?
C7 C24 C25 C6 -58.7(3) 2_666 . . 2_666 ?
C21 C24 C26 C2 178.9(2) . . . 2_666 ?
C25 C24 C26 C2 -58.0(3) . . . 2_666 ?
C7 C24 C26 C2 58.9(3) 2_666 . . 2_666 ?
C14 C15 N1 C16 0.1(5) . . . . ?
O2 C16 N1 C15 -175.9(3) . . . . ?
C17 C16 N1 C15 0.6(5) . . . . ?
O1 C14 N2 C17 -179.8(3) . . . . ?
C15 C14 N2 C17 -0.6(5) . . . . ?
C16 C17 N2 C14 1.3(4) . . . . ?
C4A C3A O1A C2A -171.9(3) . . . . ?
C1A C2A O1A C3A -173.3(3) . . . . ?
N2 C14 O1 C11 -9.3(5) . . . . ?
C15 C14 O1 C11 171.4(3) . . . . ?
C12 C11 O1 C14 95.6(4) . . . . ?
C10 C11 O1 C14 -89.6(4) . . . . ?
N1 C16 O2 C18 -140.5(3) . . . . ?
C17 C16 O2 C18 43.0(4) . . . . ?
C23 C18 O2 C16 -147.4(3) . . . . ?
C19 C18 O2 C16 35.8(4) . . . . ?
