#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:36:09 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249303.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_7249303
loop_
_publ_author_name
'Shinkawa, Shoyo'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
'Tominaga, Masahide'
_publ_section_title
;
 Dimeric structures of ketones and esters in porous adaptive crystals of
 adamantane-containing macrocycle
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5358
_journal_page_last               5363
_journal_paper_doi               10.1039/D4CE00718B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C60 H60 Br4 N4 O8'
_chemical_formula_weight         1284.76
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6223(18)
_cell_length_b                   15.384(2)
_cell_length_c                   15.956(3)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.04
_cell_measurement_theta_min      4.02
_cell_volume                     2696.9(7)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.950
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37945
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.506
_diffrn_reflns_theta_min         4.024
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_T_max  0.7547
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.309
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0328
_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)+(0.0466P)²+3.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5290
_reflns_number_total             5570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00718b2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7249299--7249303.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249303
_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   0.683
_shelx_estimated_absorpt_t_max   0.683
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
C1 C 1.1440(2) 0.52235(15) 0.72842(15) 0.0222(4) Uani 1 1 d . . . . .
H1A H 1.120700 0.474174 0.685011 0.027 Uiso 1 1 calc R U . . .
H1B H 1.213891 0.553267 0.719658 0.027 Uiso 1 1 calc R U . . .
C2 C 1.1813(2) 0.48544(16) 0.82254(15) 0.0240(5) Uani 1 1 d . . . . .
H2 H 1.250634 0.444123 0.831309 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0731(2) 0.43692(15) 0.83568(15) 0.0229(4) Uani 1 1 d . . . . .
H3A H 1.097908 0.411500 0.895958 0.028 Uiso 1 1 calc R U . . .
H3B H 1.048292 0.388794 0.792307 0.028 Uiso 1 1 calc R U . . .
C4 C 0.96489(19) 0.49859(15) 0.82352(14) 0.0197(4) Uani 1 1 d . . . . .
C5 C 1.0075(2) 0.57437(15) 0.89069(14) 0.0218(4) Uani 1 1 d . . . . .
H5A H 0.939174 0.615235 0.883578 0.026 Uiso 1 1 calc R U . . .
H5B H 1.032670 0.551099 0.951862 0.026 Uiso 1 1 calc R U . . .
C6 C 1.1146(2) 0.62284(15) 0.87583(15) 0.0226(4) Uani 1 1 d . . . . .
H6 H 1.140237 0.671628 0.919387 0.027 Uiso 1 1 calc R U . . .
C7 C 1.2212(2) 0.55994(17) 0.88978(15) 0.0258(5) Uani 1 1 d . . . . .
H7A H 1.246454 0.536421 0.950858 0.031 Uiso 1 1 calc R U . . .
H7B H 1.291442 0.590860 0.881530 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0759(2) 0.65985(15) 0.78125(14) 0.0214(4) Uani 1 1 d . . . . .
H8A H 1.144754 0.692012 0.772322 0.026 Uiso 1 1 calc R U . . .
H8B H 1.007582 0.701020 0.772851 0.026 Uiso 1 1 calc R U . . .
C9 C 0.07154(19) 0.46305(14) 0.27129(14) 0.0188(4) Uani 1 1 d . . . . .
H9A H 0.099042 0.510621 0.315069 0.023 Uiso 1 1 calc R U . . .
H9B H 0.140429 0.422321 0.280057 0.023 Uiso 1 1 calc R U . . .
C10 C -0.03605(19) 0.41441(14) 0.28767(14) 0.0195(4) Uani 1 1 d . . . . .
C11 C 0.8565(2) 0.45221(15) 0.83779(14) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.7571(2) 0.50023(16) 0.84390(15) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.756712 0.561647 0.837569 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6592(2) 0.45941(16) 0.85907(15) 0.0245(5) Uani 1 1 d . . . . .
C14 C 0.6556(2) 0.36938(17) 0.86507(15) 0.0256(5) Uani 1 1 d . . . . .
C15 C 0.7519(2) 0.32108(17) 0.85886(17) 0.0293(5) Uani 1 1 d . . . . .
H15 H 0.750352 0.259551 0.863461 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8519(2) 0.36197(16) 0.84583(16) 0.0259(5) Uani 1 1 d . . . . .
H16 H 0.918233 0.327714 0.842356 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4525(2) 0.31693(16) 0.81772(15) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.3700(2) 0.25927(16) 0.83297(15) 0.0254(5) Uani 1 1 d . . . . .
H18 H 0.391101 0.228238 0.887361 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2369(2) 0.29297(15) 0.69820(15) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.3189(2) 0.35133(15) 0.68299(15) 0.0222(4) Uani 1 1 d . . . . .
H20 H 0.296962 0.383636 0.629340 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0878(2) 0.31091(15) 0.55516(15) 0.0224(4) Uani 1 1 d . . . . .
C22 C -0.0094(2) 0.36749(16) 0.53006(15) 0.0251(5) Uani 1 1 d . . . . .
H22 H -0.048032 0.384155 0.571643 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0511(2) 0.40031(16) 0.44432(15) 0.0241(5) Uani 1 1 d . . . . .
H23 H -0.118578 0.438939 0.427876 0.029 Uiso 1 1 calc R U . . .
C24 C 0.0045(2) 0.37745(15) 0.38160(14) 0.0203(4) Uani 1 1 d . . . . .
C25 C 0.1012(2) 0.31817(15) 0.40721(14) 0.0209(4) Uani 1 1 d . . . . .
H25 H 0.139702 0.300840 0.365755 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1412(2) 0.28448(15) 0.49251(15) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.42888(18) 0.36229(13) 0.74369(13) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.26132(18) 0.24689(13) 0.77213(12) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.56176(16) 0.32575(13) 0.88419(11) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.12176(15) 0.27711(11) 0.64067(10) 0.0253(3) Uani 1 1 d . . . . .
Br1 Br 0.53294(2) 0.52631(2) 0.87759(2) 0.03294(9) Uani 1 1 d . . . . .
Br2 Br 0.26779(2) 0.20094(2) 0.52378(2) 0.02471(8) Uani 1 1 d . . . . .
C27 C 0.4767(4) 0.4668(2) 0.3643(2) 0.0524(8) Uani 1 1 d . . . . .
H27A H 0.405573 0.470531 0.384277 0.079 Uiso 1 1 calc R U . . .
H27B H 0.462569 0.422445 0.318008 0.079 Uiso 1 1 calc R U . . .
H27C H 0.490218 0.523234 0.340510 0.079 Uiso 1 1 calc R U . . .
C28 C 0.5863(3) 0.4429(2) 0.4408(2) 0.0444(7) Uani 1 1 d . . . . .
C29 C 0.6593(3) 0.3425(2) 0.5609(2) 0.0500(8) Uani 1 1 d . . . . .
H29A H 0.698827 0.389206 0.603149 0.060 Uiso 1 1 calc R U . . .
H29B H 0.721052 0.315514 0.538597 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6051(3) 0.2757(2) 0.6054(2) 0.0463(7) Uani 1 1 d . . . . .
H30A H 0.668613 0.252449 0.657302 0.069 Uiso 1 1 calc R U . . .
H30B H 0.570216 0.228360 0.563715 0.069 Uiso 1 1 calc R U . . .
H30C H 0.541067 0.302603 0.624114 0.069 Uiso 1 1 calc R U . . .
O3 O 0.6860(2) 0.47557(18) 0.4610(2) 0.0656(7) Uani 1 1 d . . . . .
O4 O 0.55960(19) 0.37734(14) 0.48797(14) 0.0428(5) 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 C10 110.63(18) . 3_666 ?
C2 C1 H1A 109.5 . . ?
C10 C1 H1A 109.5 3_666 . ?
C2 C1 H1B 109.5 . . ?
C10 C1 H1B 109.5 3_666 . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C3 109.42(18) . . ?
C1 C2 C7 109.47(19) . . ?
C3 C2 C7 110.02(19) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C7 C2 H2 109.3 . . ?
C2 C3 C4 110.84(19) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C11 C4 C3 111.93(19) . . ?
C11 C4 C9 110.34(17) . 3_666 ?
C3 C4 C9 108.09(18) . 3_666 ?
C11 C4 C5 109.93(18) . . ?
C3 C4 C5 108.24(18) . . ?
C9 C4 C5 108.21(18) 3_666 . ?
C6 C5 C4 110.53(18) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 109.22(19) . . ?
C7 C6 C8 109.94(19) . . ?
C5 C6 C8 109.84(18) . . ?
C7 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C8 C6 H6 109.3 . . ?
C6 C7 C2 108.94(18) . . ?
C6 C7 H7A 109.9 . . ?
C2 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C6 C8 C10 110.38(18) . 3_666 ?
C6 C8 H8A 109.6 . . ?
C10 C8 H8A 109.6 3_666 . ?
C6 C8 H8B 109.6 . . ?
C10 C8 H8B 109.6 3_666 . ?
H8A C8 H8B 108.1 . . ?
C4 C9 C10 111.71(17) 3_666 . ?
C4 C9 H9A 109.3 3_666 . ?
C10 C9 H9A 109.3 . . ?
C4 C9 H9B 109.3 3_666 . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C24 C10 C1 111.88(18) . 3_666 ?
C24 C10 C8 110.34(18) . 3_666 ?
C1 C10 C8 107.98(18) 3_666 3_666 ?
C24 C10 C9 109.71(17) . . ?
C1 C10 C9 108.93(18) 3_666 . ?
C8 C10 C9 107.88(17) 3_666 . ?
C16 C11 C12 117.4(2) . . ?
C16 C11 C4 122.4(2) . . ?
C12 C11 C4 120.2(2) . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 Br1 120.16(19) . . ?
C14 C13 Br1 119.27(18) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 O1 117.9(2) . . ?
C13 C14 O1 122.5(2) . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N1 C17 O1 120.6(2) . . ?
N1 C17 C18 122.8(2) . . ?
O1 C17 C18 116.6(2) . . ?
N2 C18 C17 120.7(2) . . ?
N2 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 O2 112.22(19) . . ?
N2 C19 C20 122.8(2) . . ?
O2 C19 C20 124.9(2) . . ?
N1 C20 C19 120.2(2) . . ?
N1 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 O2 117.7(2) . . ?
C22 C21 C26 119.3(2) . . ?
O2 C21 C26 122.8(2) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C10 119.38(19) . . ?
C23 C24 C10 122.7(2) . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 Br2 119.68(17) . . ?
C21 C26 Br2 119.81(17) . . ?
C17 N1 C20 116.8(2) . . ?
C19 N2 C18 116.7(2) . . ?
C17 O1 C14 118.10(18) . . ?
C19 O2 C21 119.43(17) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 122.4(3) . . ?
O3 C28 C27 127.1(3) . . ?
O4 C28 C27 110.4(3) . . ?
O4 C29 C30 106.5(3) . . ?
O4 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O4 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 O4 C29 117.0(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
C1 C2 1.530(3) . ?
C1 C10 1.541(3) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.534(3) . ?
C2 C7 1.535(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.537(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.528(3) . ?
C4 C9 1.549(3) 3_666 ?
C4 C5 1.551(3) . ?
C5 C6 1.534(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(3) . ?
C6 C8 1.536(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.548(3) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.551(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C24 1.527(3) . ?
C11 C16 1.397(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 Br1 1.893(2) . ?
C14 C15 1.374(4) . ?
C14 O1 1.396(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N1 1.321(3) . ?
C17 O1 1.370(3) . ?
C17 C18 1.385(3) . ?
C18 N2 1.332(3) . ?
C18 H18 0.9500 . ?
C19 N2 1.325(3) . ?
C19 O2 1.376(3) . ?
C19 C20 1.387(3) . ?
C20 N1 1.339(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(3) . ?
C21 O2 1.392(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(3) . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 Br2 1.894(2) . ?
C27 C28 1.494(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.207(4) . ?
C28 O4 1.354(4) . ?
C29 O4 1.451(4) . ?
C29 C30 1.499(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C10 C1 C2 C3 59.7(2) 3_666 . . . ?
C10 C1 C2 C7 -61.0(2) 3_666 . . . ?
C1 C2 C3 C4 -60.8(2) . . . . ?
C7 C2 C3 C4 59.5(2) . . . . ?
C2 C3 C4 C11 -179.05(18) . . . . ?
C2 C3 C4 C9 59.2(2) . . . 3_666 ?
C2 C3 C4 C5 -57.7(2) . . . . ?
C11 C4 C5 C6 -178.77(18) . . . . ?
C3 C4 C5 C6 58.7(2) . . . . ?
C9 C4 C5 C6 -58.2(2) 3_666 . . . ?
C4 C5 C6 C7 -61.0(2) . . . . ?
C4 C5 C6 C8 59.7(2) . . . . ?
C5 C6 C7 C2 60.7(2) . . . . ?
C8 C6 C7 C2 -59.9(2) . . . . ?
C1 C2 C7 C6 60.2(2) . . . . ?
C3 C2 C7 C6 -60.0(2) . . . . ?
C7 C6 C8 C10 59.9(2) . . . 3_666 ?
C5 C6 C8 C10 -60.3(2) . . . 3_666 ?
C4 C9 C10 C24 179.68(18) 3_666 . . . ?
C4 C9 C10 C1 -57.5(2) 3_666 . . 3_666 ?
C4 C9 C10 C8 59.4(2) 3_666 . . 3_666 ?
C3 C4 C11 C16 -10.0(3) . . . . ?
C9 C4 C11 C16 110.4(2) 3_666 . . . ?
C5 C4 C11 C16 -130.3(2) . . . . ?
C3 C4 C11 C12 169.54(19) . . . . ?
C9 C4 C11 C12 -70.1(3) 3_666 . . . ?
C5 C4 C11 C12 49.2(3) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
C4 C11 C12 C13 -178.4(2) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C11 C12 C13 Br1 174.35(17) . . . . ?
C12 C13 C14 C15 2.2(3) . . . . ?
Br1 C13 C14 C15 -174.71(18) . . . . ?
C12 C13 C14 O1 177.0(2) . . . . ?
Br1 C13 C14 O1 0.1(3) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
O1 C14 C15 C16 -175.7(2) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C4 C11 C16 C15 180.0(2) . . . . ?
N1 C17 C18 N2 0.2(4) . . . . ?
O1 C17 C18 N2 179.7(2) . . . . ?
N2 C19 C20 N1 1.0(4) . . . . ?
O2 C19 C20 N1 179.6(2) . . . . ?
O2 C21 C22 C23 -177.1(2) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C22 C23 C24 C10 -178.0(2) . . . . ?
C1 C10 C24 C25 179.5(2) 3_666 . . . ?
C8 C10 C24 C25 59.2(3) 3_666 . . . ?
C9 C10 C24 C25 -59.5(3) . . . . ?
C1 C10 C24 C23 -0.5(3) 3_666 . . . ?
C8 C10 C24 C23 -120.8(2) 3_666 . . . ?
C9 C10 C24 C23 120.5(2) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C10 C24 C25 C26 179.0(2) . . . . ?
C24 C25 C26 C21 -1.7(3) . . . . ?
C24 C25 C26 Br2 177.50(17) . . . . ?
C22 C21 C26 C25 3.3(3) . . . . ?
O2 C21 C26 C25 177.9(2) . . . . ?
C22 C21 C26 Br2 -175.88(17) . . . . ?
O2 C21 C26 Br2 -1.3(3) . . . . ?
O1 C17 N1 C20 -178.5(2) . . . . ?
C18 C17 N1 C20 1.1(4) . . . . ?
C19 C20 N1 C17 -1.6(3) . . . . ?
O2 C19 N2 C18 -178.5(2) . . . . ?
C20 C19 N2 C18 0.3(3) . . . . ?
C17 C18 N2 C19 -0.8(4) . . . . ?
N1 C17 O1 C14 -12.9(3) . . . . ?
C18 C17 O1 C14 167.6(2) . . . . ?
C15 C14 O1 C17 -108.0(3) . . . . ?
C13 C14 O1 C17 77.1(3) . . . . ?
N2 C19 O2 C21 -171.2(2) . . . . ?
C20 C19 O2 C21 10.0(3) . . . . ?
C22 C21 O2 C19 -119.6(2) . . . . ?
C26 C21 O2 C19 65.8(3) . . . . ?
O3 C28 O4 C29 -4.7(5) . . . . ?
C27 C28 O4 C29 175.7(3) . . . . ?
C30 C29 O4 C28 176.4(3) . . . . ?
