#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:36:09 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249302.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_7249302
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            'C60.84 H58.15 Br4 N4 O9.3'
_chemical_formula_weight         1313.86
_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-2019/3
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                67.421(4)
_cell_angle_beta                 88.195(5)
_cell_angle_gamma                85.102(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7974(15)
_cell_length_b                   11.3923(16)
_cell_length_c                   12.1371(17)
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.41
_cell_measurement_theta_min      3.94
_cell_volume                     1373.5(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.941
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20610
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.571
_diffrn_reflns_theta_min         3.944
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS G.M.Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.705
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0550
_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)+(0.0798P)²+5.7798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5241
_reflns_number_total             5621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00718b2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 7249299--7249303.cif.'
_cod_original_formula_sum        'C60.84 H58.15 Br4 N4 O9.30'
_cod_database_code               7249302
_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   0.639
_shelx_estimated_absorpt_t_max   0.735
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 -0.0621(4) 0.7102(4) 0.1915(4) 0.0282(9) Uani 1 1 d . . . . .
H1A H -0.113061 0.763557 0.120845 0.034 Uiso 1 1 calc R U . . .
H1B H -0.088807 0.622409 0.220747 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0756(4) 0.7094(4) 0.1570(4) 0.0240(8) Uani 1 1 d . . . . .
H2 H 0.088437 0.673868 0.093559 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1542(4) 0.6267(4) 0.2667(4) 0.0227(8) Uani 1 1 d . . . . .
H3A H 0.242948 0.625049 0.243836 0.027 Uiso 1 1 calc R U . . .
H3B H 0.129274 0.538157 0.296637 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1370(3) 0.6792(4) 0.3665(3) 0.0186(7) Uani 1 1 d . . . . .
C5 C -0.0028(4) 0.6810(4) 0.3990(4) 0.0242(8) Uani 1 1 d . . . . .
H5A H -0.028942 0.592875 0.430201 0.029 Uiso 1 1 calc R U . . .
H5B H -0.016707 0.715461 0.462224 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0805(4) 0.7635(4) 0.2888(4) 0.0246(8) Uani 1 1 d . . . . .
H6 H -0.170367 0.764093 0.311422 0.030 Uiso 1 1 calc R U . . .
C7 C 0.8244(3) 1.1822(3) 0.6827(3) 0.0178(7) Uani 1 1 d . . . . .
H7A H 0.835720 1.146904 0.619843 0.021 Uiso 1 1 calc R U . . .
H7B H 0.735286 1.182013 0.704612 0.021 Uiso 1 1 calc R U . . .
C8 C 0.9029(3) 1.0965(3) 0.7938(3) 0.0181(7) Uani 1 1 d . . . . .
C9 C 1.0407(4) 1.1003(4) 0.7564(4) 0.0219(8) Uani 1 1 d . . . . .
H9A H 1.092935 1.045350 0.825455 0.026 Uiso 1 1 calc R U . . .
H9B H 1.053445 1.066462 0.692613 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8843(4) 1.1533(4) 0.8904(3) 0.0221(8) Uani 1 1 d . . . . .
H10A H 0.795700 1.153470 0.914017 0.026 Uiso 1 1 calc R U . . .
H10B H 0.934113 1.099947 0.961866 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2136(3) 0.6001(4) 0.4772(3) 0.0194(7) Uani 1 1 d . . . . .
C12 C 0.2905(4) 0.4930(4) 0.4840(3) 0.0199(7) Uani 1 1 d . . . . .
H12 H 0.293488 0.465775 0.419015 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3629(4) 0.4255(4) 0.5843(4) 0.0204(7) Uani 1 1 d . . . . .
C14 C 0.3588(4) 0.4618(4) 0.6817(3) 0.0218(8) Uani 1 1 d . . . . .
C15 C 0.2797(4) 0.5649(4) 0.6785(4) 0.0248(8) Uani 1 1 d . . . . .
H15 H 0.273627 0.588590 0.745584 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2090(4) 0.6338(4) 0.5771(4) 0.0226(8) Uani 1 1 d . . . . .
H16 H 0.156127 0.705528 0.575364 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5108(4) 0.4463(4) 0.8251(3) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.5441(4) 0.5698(4) 0.7661(3) 0.0214(8) Uani 1 1 d . . . . .
H18 H 0.509160 0.620321 0.690005 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6705(4) 0.5440(4) 0.9198(3) 0.0200(7) Uani 1 1 d . . . . .
C20 C 0.6407(4) 0.4180(4) 0.9777(3) 0.0214(8) Uani 1 1 d . . . . .
H20 H 0.678972 0.366018 1.051801 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7828(4) 0.7124(4) 0.9253(4) 0.0232(8) Uani 1 1 d . . . . .
C22 C 0.8944(4) 0.7391(4) 0.8653(4) 0.0242(8) Uani 1 1 d . . . . .
C23 C 0.9344(4) 0.8611(4) 0.8242(4) 0.0225(8) Uani 1 1 d . . . . .
H23 H 1.012584 0.876919 0.785326 0.027 Uiso 1 1 calc R U . . .
C24 C 0.8612(4) 0.9608(4) 0.8394(3) 0.0196(7) Uani 1 1 d . . . . .
C25 C 0.7463(4) 0.9329(4) 0.8969(4) 0.0260(8) Uani 1 1 d . . . . .
H25 H 0.693147 0.999629 0.905751 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7087(4) 0.8096(4) 0.9412(4) 0.0270(9) Uani 1 1 d . . . . .
H26 H 0.631920 0.792121 0.982494 0.032 Uiso 1 1 calc R U . . .
N1 N 0.5589(3) 0.3702(3) 0.9296(3) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.6254(3) 0.6191(3) 0.8151(3) 0.0213(7) Uani 1 1 d . . . . .
O1 O 0.4286(3) 0.3885(3) 0.7821(3) 0.0262(6) Uani 1 1 d . . . . .
O2 O 0.7509(3) 0.5864(3) 0.9789(3) 0.0277(6) Uani 1 1 d . . . . .
Br1 Br 0.46646(4) 0.28182(4) 0.58763(4) 0.02614(15) Uani 1 1 d . . . . .
Br2 Br 0.99474(6) 0.60979(5) 0.83664(6) 0.04453(18) Uani 1 1 d . . . . .
C27 C 0.2505(13) 1.1152(11) 0.4411(9) 0.103(3) Uani 0.884(7) 1 d . U P A 1
H27A H 0.179489 1.142854 0.386280 0.155 Uiso 0.884(7) 1 calc R U P A 1
H27B H 0.326301 1.106480 0.397321 0.155 Uiso 0.884(7) 1 calc R U P A 1
H27C H 0.259703 1.178512 0.476031 0.155 Uiso 0.884(7) 1 calc R U P A 1
C28 C 0.2310(14) 0.9991(12) 0.5308(11) 0.104(2) Uani 0.884(7) 1 d . U P A 1
C29 C 0.2891(12) 0.9277(10) 0.6445(10) 0.0882(19) Uani 0.884(7) 1 d . U P A 1
C30 C 0.4379(11) 0.9237(10) 0.7769(9) 0.086(2) Uani 0.884(7) 1 d . U P A 1
H30A H 0.528123 0.933062 0.763897 0.103 Uiso 0.884(7) 1 calc R U P A 1
H30B H 0.425868 0.831387 0.811826 0.103 Uiso 0.884(7) 1 calc R U P A 1
C31 C 0.3920(5) 0.9831(7) 0.8646(5) 0.0477(16) Uani 0.884(7) 1 d . U P A 1
H31A H 0.441939 0.945461 0.937714 0.072 Uiso 0.884(7) 1 calc R U P A 1
H31B H 0.304637 0.966947 0.883866 0.072 Uiso 0.884(7) 1 calc R U P A 1
H31C H 0.399656 1.075269 0.828974 0.072 Uiso 0.884(7) 1 calc R U P A 1
O3 O 0.1106(10) 0.9640(10) 0.5235(8) 0.124(3) Uani 0.884(7) 1 d . U P A 1
O4 O 0.2573(8) 0.8340(7) 0.7316(7) 0.101(2) Uani 0.884(7) 1 d . U P A 1
O5 O 0.3761(7) 0.9794(6) 0.6661(6) 0.0897(17) Uani 0.884(7) 1 d . U P A 1
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
C6 C1 C2 109.1(3) . . ?
C6 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
C6 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C3 109.7(3) . . ?
C1 C2 C10 109.5(3) . 2_676 ?
C3 C2 C10 109.4(3) . 2_676 ?
C1 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C10 C2 H2 109.4 2_676 . ?
C2 C3 C4 110.8(3) . . ?
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 112.7(3) . . ?
C11 C4 C7 109.3(3) . 2_676 ?
C3 C4 C7 108.5(3) . 2_676 ?
C11 C4 C5 109.8(3) . . ?
C3 C4 C5 107.8(3) . . ?
C7 C4 C5 108.7(3) 2_676 . ?
C6 C5 C4 110.2(3) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C9 110.1(3) . 2_676 ?
C1 C6 C5 110.3(3) . . ?
C9 C6 C5 108.8(3) 2_676 . ?
C1 C6 H6 109.2 . . ?
C9 C6 H6 109.2 2_676 . ?
C5 C6 H6 109.2 . . ?
C4 C7 C8 111.2(3) 2_676 . ?
C4 C7 H7A 109.4 2_676 . ?
C8 C7 H7A 109.4 . . ?
C4 C7 H7B 109.4 2_676 . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C24 C8 C9 111.7(3) . . ?
C24 C8 C10 110.8(3) . . ?
C9 C8 C10 108.6(3) . . ?
C24 C8 C7 109.3(3) . . ?
C9 C8 C7 107.7(3) . . ?
C10 C8 C7 108.5(3) . . ?
C6 C9 C8 111.0(3) 2_676 . ?
C6 C9 H9A 109.4 2_676 . ?
C8 C9 H9A 109.4 . . ?
C6 C9 H9B 109.4 2_676 . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C2 C10 C8 110.4(3) 2_676 . ?
C2 C10 H10A 109.6 2_676 . ?
C8 C10 H10A 109.6 . . ?
C2 C10 H10B 109.6 2_676 . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C16 117.5(4) . . ?
C12 C11 C4 122.1(3) . . ?
C16 C11 C4 120.5(3) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 Br1 118.8(3) . . ?
C14 C13 Br1 120.3(3) . . ?
C15 C14 O1 121.7(4) . . ?
C15 C14 C13 119.2(4) . . ?
O1 C14 C13 118.9(4) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.7(4) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
N1 C17 O1 112.9(3) . . ?
N1 C17 C18 122.3(3) . . ?
O1 C17 C18 124.8(3) . . ?
N2 C18 C17 120.8(3) . . ?
N2 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N2 C19 O2 121.0(3) . . ?
N2 C19 C20 122.9(3) . . ?
O2 C19 C20 116.1(3) . . ?
N1 C20 C19 120.4(3) . . ?
N1 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 119.4(4) . . ?
C26 C21 O2 120.2(4) . . ?
C22 C21 O2 120.2(4) . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 Br2 120.4(3) . . ?
C23 C22 Br2 118.7(3) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 117.6(4) . . ?
C23 C24 C8 121.7(3) . . ?
C25 C24 C8 120.7(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C21 C26 C25 120.0(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C17 N1 C20 117.0(3) . . ?
C19 N2 C18 116.4(3) . . ?
C17 O1 C14 119.0(3) . . ?
C19 O2 C21 118.4(3) . . ?
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 . . ?
C27 C28 O3 111.0(11) . . ?
C27 C28 C29 133.3(11) . . ?
O3 C28 C29 112.9(12) . . ?
O5 C29 O4 113.7(10) . . ?
O5 C29 C28 113.7(11) . . ?
O4 C29 C28 131.6(12) . . ?
O5 C30 C31 112.8(8) . . ?
O5 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
O5 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 O5 C30 120.1(9) . . ?
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 C6 1.522(6) . ?
C1 C2 1.532(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.533(5) . ?
C2 C10 1.540(5) 2_676 ?
C2 H2 1.0000 . ?
C3 C4 1.543(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.521(5) . ?
C4 C7 1.548(5) 2_676 ?
C4 C5 1.549(5) . ?
C5 C6 1.533(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C9 1.529(5) 2_676 ?
C6 H6 1.0000 . ?
C7 C8 1.552(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C24 1.532(5) . ?
C8 C9 1.541(5) . ?
C8 C10 1.542(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.393(6) . ?
C11 C16 1.404(6) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(6) . ?
C13 Br1 1.890(4) . ?
C14 C15 1.381(6) . ?
C14 O1 1.385(5) . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N1 1.324(5) . ?
C17 O1 1.374(4) . ?
C17 C18 1.385(5) . ?
C18 N2 1.347(5) . ?
C18 H18 0.9500 . ?
C19 N2 1.311(5) . ?
C19 O2 1.369(5) . ?
C19 C20 1.396(5) . ?
C20 N1 1.333(5) . ?
C20 H20 0.9500 . ?
C21 C26 1.381(6) . ?
C21 C22 1.383(6) . ?
C21 O2 1.399(5) . ?
C22 C23 1.387(6) . ?
C22 Br2 1.887(4) . ?
C23 C24 1.395(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(6) . ?
C25 C26 1.390(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.380(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.407(16) . ?
C28 C29 1.438(15) . ?
C29 O5 1.235(12) . ?
C29 O4 1.244(13) . ?
C30 O5 1.410(11) . ?
C30 C31 1.517(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 59.5(4) . . . . ?
C6 C1 C2 C10 -60.5(4) . . . 2_676 ?
C1 C2 C3 C4 -60.2(4) . . . . ?
C10 C2 C3 C4 59.9(4) 2_676 . . . ?
C2 C3 C4 C11 -179.9(3) . . . . ?
C2 C3 C4 C7 -58.7(4) . . . 2_676 ?
C2 C3 C4 C5 58.8(4) . . . . ?
C11 C4 C5 C6 178.4(3) . . . . ?
C3 C4 C5 C6 -58.5(4) . . . . ?
C7 C4 C5 C6 58.9(4) 2_676 . . . ?
C2 C1 C6 C9 60.1(4) . . . 2_676 ?
C2 C1 C6 C5 -60.0(4) . . . . ?
C4 C5 C6 C1 60.4(4) . . . . ?
C4 C5 C6 C9 -60.5(4) . . . 2_676 ?
C4 C7 C8 C24 179.8(3) 2_676 . . . ?
C4 C7 C8 C9 -58.6(4) 2_676 . . . ?
C4 C7 C8 C10 58.9(4) 2_676 . . . ?
C24 C8 C9 C6 180.0(3) . . . 2_676 ?
C10 C8 C9 C6 -57.5(4) . . . 2_676 ?
C7 C8 C9 C6 59.9(4) . . . 2_676 ?
C24 C8 C10 C2 -179.0(3) . . . 2_676 ?
C9 C8 C10 C2 57.9(4) . . . 2_676 ?
C7 C8 C10 C2 -59.0(4) . . . 2_676 ?
C3 C4 C11 C12 0.5(5) . . . . ?
C7 C4 C11 C12 -120.2(4) 2_676 . . . ?
C5 C4 C11 C12 120.7(4) . . . . ?
C3 C4 C11 C16 -179.7(3) . . . . ?
C7 C4 C11 C16 59.6(5) 2_676 . . . ?
C5 C4 C11 C16 -59.5(5) . . . . ?
C16 C11 C12 C13 -2.3(6) . . . . ?
C4 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 Br1 -179.5(3) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
Br1 C13 C14 C15 -178.1(3) . . . . ?
C12 C13 C14 O1 177.3(3) . . . . ?
Br1 C13 C14 O1 -2.1(5) . . . . ?
O1 C14 C15 C16 -178.3(4) . . . . ?
C13 C14 C15 C16 -2.4(6) . . . . ?
C14 C15 C16 C11 1.3(6) . . . . ?
C12 C11 C16 C15 1.1(6) . . . . ?
C4 C11 C16 C15 -178.7(4) . . . . ?
N1 C17 C18 N2 -2.0(6) . . . . ?
O1 C17 C18 N2 179.9(4) . . . . ?
N2 C19 C20 N1 -3.1(6) . . . . ?
O2 C19 C20 N1 177.0(4) . . . . ?
C26 C21 C22 C23 2.0(6) . . . . ?
O2 C21 C22 C23 -172.1(4) . . . . ?
C26 C21 C22 Br2 -177.5(3) . . . . ?
O2 C21 C22 Br2 8.3(5) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
Br2 C22 C23 C24 177.6(3) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C22 C23 C24 C8 -179.5(4) . . . . ?
C9 C8 C24 C23 -11.9(5) . . . . ?
C10 C8 C24 C23 -133.2(4) . . . . ?
C7 C8 C24 C23 107.2(4) . . . . ?
C9 C8 C24 C25 168.9(4) . . . . ?
C10 C8 C24 C25 47.6(5) . . . . ?
C7 C8 C24 C25 -71.9(4) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C8 C24 C25 C26 -178.4(4) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
O2 C21 C26 C25 174.2(4) . . . . ?
C24 C25 C26 C21 -2.3(7) . . . . ?
O1 C17 N1 C20 179.4(3) . . . . ?
C18 C17 N1 C20 1.0(6) . . . . ?
C19 C20 N1 C17 1.4(6) . . . . ?
O2 C19 N2 C18 -178.0(4) . . . . ?
C20 C19 N2 C18 2.1(6) . . . . ?
C17 C18 N2 C19 0.4(6) . . . . ?
N1 C17 O1 C14 171.5(4) . . . . ?
C18 C17 O1 C14 -10.2(6) . . . . ?
C15 C14 O1 C17 -58.8(5) . . . . ?
C13 C14 O1 C17 125.3(4) . . . . ?
N2 C19 O2 C21 0.7(6) . . . . ?
C20 C19 O2 C21 -179.4(4) . . . . ?
C26 C21 O2 C19 86.1(5) . . . . ?
C22 C21 O2 C19 -99.8(5) . . . . ?
C27 C28 C29 O5 -1(2) . . . . ?
O3 C28 C29 O5 -160.0(11) . . . . ?
C27 C28 C29 O4 166.5(15) . . . . ?
O3 C28 C29 O4 7.9(19) . . . . ?
O4 C29 O5 C30 6.6(16) . . . . ?
C28 C29 O5 C30 176.8(11) . . . . ?
C31 C30 O5 C29 -98.2(11) . . . . ?
