#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:27:18 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159756.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_7159756
loop_
_publ_author_name
'Darole, Ratanamala S.'
'Choudhary, Shailendra Singh'
'Sharma, Himanshu'
'Mali, Bhupendra P.'
'Gopu, Booblan'
'Vanka, Kumar'
'Senthilkumar, Beeran'
_publ_section_title
;
 Brønsted acid- and Ni(II)-catalyzed C-H oxidation/rearrangement of
 cyclotriveratrylenes (CTVs) to cyclic and acyclic quinones as potential
 anti-cancer agents.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1038
_journal_page_last               1046
_journal_paper_doi               10.1039/d3ob01428b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C28 H29 Br O10'
_chemical_formula_sum            'C28 H29 Br O10'
_chemical_formula_weight         605.42
_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-2018/3
_audit_update_record
;
2022-12-12 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.221(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6985(11)
_cell_length_b                   9.1415(10)
_cell_length_c                   32.062(4)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.32
_cell_volume                     2542.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            48761
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0657
_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)+(0.0152P)²+19.4909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5758
_reflns_number_total             6531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01428b2.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159755--7159758.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159756
_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   0.752
_shelx_estimated_absorpt_t_max   0.811
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
Br1 Br -0.12178(5) 0.33637(5) 0.62911(2) 0.01600(11) Uani 1 1 d . . . . .
O1 O 0.2498(3) 0.1193(3) 0.75085(10) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.4781(4) 0.4837(4) 0.59312(12) 0.0114(7) Uani 1 1 d . . . . .
H1 H 0.410599 0.402155 0.590102 0.014 Uiso 1 1 calc R U . . .
O2 O 0.2818(4) 0.9845(3) 0.54725(10) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.5891(5) 0.4974(5) 0.56622(12) 0.0128(7) Uani 1 1 d . . . . .
O3 O 0.3891(4) 1.1065(4) 0.62185(10) 0.0228(7) Uani 1 1 d . . . . .
C3 C 0.6996(5) 0.6215(5) 0.56895(13) 0.0135(8) Uani 1 1 d . . . . .
O4 O 0.7824(4) 0.8429(4) 0.60557(10) 0.0195(6) Uani 1 1 d . . . . .
C4 C 0.6784(4) 0.7293(5) 0.60277(12) 0.0132(8) Uani 1 1 d . . . . .
O5 O 0.4824(3) 0.3039(3) 0.73390(9) 0.0127(6) Uani 1 1 d . . . . .
C5 C 0.5478(5) 0.8304(5) 0.66302(12) 0.0138(7) Uani 1 1 d . . . . .
H5A H 0.617317 0.913979 0.658747 0.017 Uiso 1 1 calc R U . . .
H5B H 0.576383 0.788484 0.690986 0.017 Uiso 1 1 calc R U . . .
O6 O -0.0457(3) 0.1512(4) 0.70458(10) 0.0191(6) Uani 1 1 d . . . . .
C6 C 0.3782(5) 0.8858(5) 0.66136(13) 0.0157(8) Uani 1 1 d . . . . .
H6 H 0.361976 0.946683 0.686578 0.019 Uiso 1 1 calc R U . . .
O7 O 0.1793(4) 0.7313(4) 0.68555(9) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.3506(5) 0.9776(5) 0.62187(13) 0.0163(8) Uani 1 1 d . . . . .
O8 O 0.2282(4) 0.6758(4) 0.54812(9) 0.0174(6) Uani 1 1 d . . . . .
C8 C 0.2891(5) 0.9025(5) 0.58375(13) 0.0153(8) Uani 1 1 d . . . . .
O9 O 0.6165(4) 0.4045(4) 0.53463(9) 0.0177(6) Uani 1 1 d . . . . .
C9 C 0.2659(5) 0.7555(5) 0.58239(12) 0.0131(8) Uani 1 1 d . . . . .
O10 O 0.7984(4) 0.6368(4) 0.54445(10) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.1639(4) 0.5387(5) 0.61928(12) 0.0123(7) Uani 1 1 d . . . . .
H10A H 0.061599 0.584490 0.621285 0.015 Uiso 1 1 calc R U . . .
H10B H 0.163331 0.489563 0.591753 0.015 Uiso 1 1 calc R U . . .
C23 C 0.1637(6) 1.0953(6) 0.54620(17) 0.0260(10) Uani 1 1 d . . . . .
H23A H 0.177776 1.163060 0.523100 0.039 Uiso 1 1 calc R U . . .
H23B H 0.170953 1.149281 0.572688 0.039 Uiso 1 1 calc R U . . .
H23C H 0.062109 1.049012 0.542111 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1265(5) 0.7331(6) 0.51417(13) 0.0207(9) Uani 1 1 d . . . . .
H22A H 0.180627 0.808508 0.499199 0.031 Uiso 1 1 calc R U . . .
H22B H 0.035021 0.775969 0.525502 0.031 Uiso 1 1 calc R U . . .
H22C H 0.094972 0.653734 0.494861 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4663(4) 0.5057(5) 0.66979(12) 0.0118(7) Uani 1 1 d . . . . .
H15A H 0.559593 0.443342 0.671073 0.014 Uiso 1 1 calc R U . . .
H15B H 0.479525 0.577494 0.692905 0.014 Uiso 1 1 calc R U . . .
C25 C 0.5064(5) 0.2899(5) 0.52693(14) 0.0207(9) Uani 1 1 d . . . . .
H25A H 0.403494 0.332336 0.521237 0.031 Uiso 1 1 calc R U . . .
H25B H 0.506709 0.226318 0.551542 0.031 Uiso 1 1 calc R U . . .
H25C H 0.533345 0.232445 0.502715 0.031 Uiso 1 1 calc R U . . .
C28 C -0.0395(6) 0.0000(5) 0.6936(2) 0.0325(12) Uani 1 1 d . . . . .
H28A H -0.029158 -0.009106 0.663476 0.049 Uiso 1 1 calc R U . . .
H28B H -0.134370 -0.048659 0.700794 0.049 Uiso 1 1 calc R U . . .
H28C H 0.049329 -0.045903 0.708979 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1408(5) 0.1121(6) 0.78251(14) 0.0225(10) Uani 1 1 d . . . . .
H27A H 0.079839 0.202381 0.782005 0.034 Uiso 1 1 calc R U . . .
H27B H 0.196294 0.100894 0.810046 0.034 Uiso 1 1 calc R U . . .
H27C H 0.072045 0.028295 0.777023 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5847(5) 0.1884(5) 0.72291(14) 0.0186(9) Uani 1 1 d . . . . .
H26A H 0.599522 0.193420 0.692941 0.028 Uiso 1 1 calc R U . . .
H26B H 0.539736 0.093475 0.729399 0.028 Uiso 1 1 calc R U . . .
H26C H 0.684375 0.199618 0.738920 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7440(6) 0.9570(5) 0.57572(16) 0.0276(11) Uani 1 1 d . . . . .
H24A H 0.746804 0.917956 0.547323 0.041 Uiso 1 1 calc R U . . .
H24B H 0.818679 1.036976 0.579768 0.041 Uiso 1 1 calc R U . . .
H24C H 0.640338 0.993932 0.579727 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3450(4) 0.3089(4) 0.70945(12) 0.0115(7) Uani 1 1 d . . . . .
C13 C 0.2224(5) 0.2198(5) 0.71942(12) 0.0131(7) Uani 1 1 d . . . . .
C12 C 0.0811(4) 0.2299(5) 0.69511(13) 0.0126(7) Uani 1 1 d . . . . .
C11 C 0.0690(4) 0.3315(5) 0.66253(12) 0.0124(7) Uani 1 1 d . . . . .
C18 C 0.4558(4) 0.5905(4) 0.62751(12) 0.0113(7) Uani 1 1 d . . . . .
C17 C 0.2868(4) 0.6586(5) 0.62140(12) 0.0126(7) Uani 1 1 d . . . . .
C16 C 0.2695(5) 0.7567(5) 0.65942(12) 0.0138(8) Uani 1 1 d . . . . .
C21 C 0.3293(4) 0.4110(4) 0.67686(12) 0.0115(7) Uani 1 1 d . . . . .
C20 C 0.1884(4) 0.4248(4) 0.65339(12) 0.0113(7) Uani 1 1 d . . . . .
C19 C 0.5687(5) 0.7160(5) 0.63002(12) 0.0121(7) 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
C13 O1 C27 117.4(3) . . ?
C2 C1 C18 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
C18 C1 H1 118.3 . . ?
C8 O2 C23 112.8(3) . . ?
C1 C2 O9 126.4(4) . . ?
C1 C2 C3 121.6(4) . . ?
O9 C2 C3 111.9(3) . . ?
O10 C3 C2 122.4(4) . . ?
O10 C3 C4 121.8(4) . . ?
C2 C3 C4 115.8(3) . . ?
C4 O4 C24 112.6(3) . . ?
C19 C4 O4 121.3(4) . . ?
C19 C4 C3 123.1(4) . . ?
O4 C4 C3 115.6(3) . . ?
C14 O5 C26 114.2(3) . . ?
C19 C5 C6 111.4(3) . . ?
C19 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C19 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C12 O6 C28 114.1(4) . . ?
C16 C6 C7 109.7(4) . . ?
C16 C6 C5 109.6(3) . . ?
C7 C6 C5 107.4(3) . . ?
C16 C6 H6 110.1 . . ?
C7 C6 H6 110.1 . . ?
C5 C6 H6 110.1 . . ?
O3 C7 C8 122.2(4) . . ?
O3 C7 C6 120.3(4) . . ?
C8 C7 C6 117.4(4) . . ?
C9 O8 C22 121.3(4) . . ?
C9 C8 O2 120.6(4) . . ?
C9 C8 C7 122.2(4) . . ?
O2 C8 C7 116.2(4) . . ?
C2 O9 C25 115.8(3) . . ?
O8 C9 C8 126.2(4) . . ?
O8 C9 C17 111.3(4) . . ?
C8 C9 C17 122.5(4) . . ?
C20 C10 C17 113.6(3) . . ?
C20 C10 H10A 108.8 . . ?
C17 C10 H10A 108.8 . . ?
C20 C10 H10B 108.8 . . ?
C17 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C15 C18 114.9(3) . . ?
C21 C15 H15A 108.5 . . ?
C18 C15 H15A 108.5 . . ?
C21 C15 H15B 108.5 . . ?
C18 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
O9 C25 H25A 109.5 . . ?
O9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C14 C13 119.6(3) . . ?
O5 C14 C21 118.6(3) . . ?
C13 C14 C21 121.7(4) . . ?
O1 C13 C14 117.7(4) . . ?
O1 C13 C12 123.2(4) . . ?
C14 C13 C12 119.0(4) . . ?
O6 C12 C11 119.8(4) . . ?
O6 C12 C13 121.8(4) . . ?
C11 C12 C13 118.2(4) . . ?
C20 C11 C12 123.3(4) . . ?
C20 C11 Br1 119.9(3) . . ?
C12 C11 Br1 116.8(3) . . ?
C1 C18 C19 114.6(3) . . ?
C1 C18 C15 108.3(3) . . ?
C19 C18 C15 109.6(3) . . ?
C1 C18 C17 109.4(3) . . ?
C19 C18 C17 107.5(3) . . ?
C15 C18 C17 107.2(3) . . ?
C10 C17 C16 110.3(3) . . ?
C10 C17 C9 109.7(3) . . ?
C16 C17 C9 107.4(3) . . ?
C10 C17 C18 111.1(3) . . ?
C16 C17 C18 105.9(3) . . ?
C9 C17 C18 112.2(3) . . ?
O7 C16 C6 123.8(4) . . ?
O7 C16 C17 123.0(4) . . ?
C6 C16 C17 113.2(3) . . ?
C20 C21 C14 119.7(4) . . ?
C20 C21 C15 122.8(4) . . ?
C14 C21 C15 117.5(3) . . ?
C11 C20 C21 118.1(4) . . ?
C11 C20 C10 120.4(3) . . ?
C21 C20 C10 121.5(4) . . ?
C4 C19 C5 121.4(4) . . ?
C4 C19 C18 121.6(4) . . ?
C5 C19 C18 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
Br1 C11 1.908(4) . ?
O1 C13 1.371(5) . ?
O1 C27 1.441(5) . ?
C1 C2 1.347(5) . ?
C1 C18 1.496(5) . ?
C1 H1 0.9500 . ?
O2 C8 1.387(5) . ?
O2 C23 1.442(5) . ?
C2 O9 1.356(5) . ?
C2 C3 1.486(6) . ?
O3 C7 1.225(5) . ?
C3 O10 1.214(5) . ?
C3 C4 1.487(6) . ?
O4 C4 1.376(5) . ?
O4 C24 1.438(6) . ?
C4 C19 1.346(5) . ?
O5 C14 1.381(5) . ?
O5 C26 1.441(5) . ?
C5 C19 1.508(6) . ?
C5 C6 1.557(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C12 1.370(5) . ?
O6 C28 1.428(6) . ?
C6 C16 1.510(6) . ?
C6 C7 1.523(6) . ?
C6 H6 1.0000 . ?
O7 C16 1.212(5) . ?
C7 C8 1.468(6) . ?
O8 C9 1.339(5) . ?
O8 C22 1.449(5) . ?
C8 C9 1.359(6) . ?
O9 C25 1.429(5) . ?
C9 C17 1.532(6) . ?
C10 C20 1.514(5) . ?
C10 C17 1.529(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 C21 1.504(5) . ?
C15 C18 1.558(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 C13 1.398(6) . ?
C14 C21 1.400(5) . ?
C13 C12 1.409(6) . ?
C12 C11 1.396(6) . ?
C11 C20 1.391(6) . ?
C18 C19 1.509(6) . ?
C18 C17 1.596(5) . ?
C17 C16 1.530(6) . ?
C21 C20 1.396(5) . ?
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
C18 C1 C2 O9 179.5(4) . . . . ?
C18 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 O10 -178.6(4) . . . . ?
O9 C2 C3 O10 2.0(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
O9 C2 C3 C4 180.0(3) . . . . ?
C24 O4 C4 C19 -101.5(5) . . . . ?
C24 O4 C4 C3 80.7(5) . . . . ?
O10 C3 C4 C19 179.2(4) . . . . ?
C2 C3 C4 C19 1.2(6) . . . . ?
O10 C3 C4 O4 -3.0(6) . . . . ?
C2 C3 C4 O4 179.1(3) . . . . ?
C19 C5 C6 C16 48.1(4) . . . . ?
C19 C5 C6 C7 -70.9(4) . . . . ?
C16 C6 C7 O3 157.6(4) . . . . ?
C5 C6 C7 O3 -83.4(5) . . . . ?
C16 C6 C7 C8 -27.3(5) . . . . ?
C5 C6 C7 C8 91.7(4) . . . . ?
C23 O2 C8 C9 119.7(5) . . . . ?
C23 O2 C8 C7 -71.3(5) . . . . ?
O3 C7 C8 C9 170.9(4) . . . . ?
C6 C7 C8 C9 -4.0(6) . . . . ?
O3 C7 C8 O2 2.1(6) . . . . ?
C6 C7 C8 O2 -172.8(3) . . . . ?
C1 C2 O9 C25 6.8(6) . . . . ?
C3 C2 O9 C25 -173.9(4) . . . . ?
C22 O8 C9 C8 -35.8(6) . . . . ?
C22 O8 C9 C17 146.3(4) . . . . ?
O2 C8 C9 O8 -3.2(7) . . . . ?
C7 C8 C9 O8 -171.5(4) . . . . ?
O2 C8 C9 C17 174.5(3) . . . . ?
C7 C8 C9 C17 6.2(6) . . . . ?
C26 O5 C14 C13 84.4(4) . . . . ?
C26 O5 C14 C21 -99.9(4) . . . . ?
C27 O1 C13 C14 132.1(4) . . . . ?
C27 O1 C13 C12 -52.5(6) . . . . ?
O5 C14 C13 O1 -6.7(6) . . . . ?
C21 C14 C13 O1 177.7(4) . . . . ?
O5 C14 C13 C12 177.7(4) . . . . ?
C21 C14 C13 C12 2.1(6) . . . . ?
C28 O6 C12 C11 109.0(5) . . . . ?
C28 O6 C12 C13 -75.9(5) . . . . ?
O1 C13 C12 O6 8.1(6) . . . . ?
C14 C13 C12 O6 -176.6(4) . . . . ?
O1 C13 C12 C11 -176.7(4) . . . . ?
C14 C13 C12 C11 -1.4(6) . . . . ?
O6 C12 C11 C20 174.1(4) . . . . ?
C13 C12 C11 C20 -1.2(6) . . . . ?
O6 C12 C11 Br1 -7.0(5) . . . . ?
C13 C12 C11 Br1 177.7(3) . . . . ?
C2 C1 C18 C19 -0.3(6) . . . . ?
C2 C1 C18 C15 -123.0(4) . . . . ?
C2 C1 C18 C17 120.5(4) . . . . ?
C21 C15 C18 C1 -73.1(4) . . . . ?
C21 C15 C18 C19 161.2(3) . . . . ?
C21 C15 C18 C17 44.8(4) . . . . ?
C20 C10 C17 C16 -70.0(4) . . . . ?
C20 C10 C17 C9 171.9(3) . . . . ?
C20 C10 C17 C18 47.2(4) . . . . ?
O8 C9 C17 C10 -39.4(4) . . . . ?
C8 C9 C17 C10 142.6(4) . . . . ?
O8 C9 C17 C16 -159.3(3) . . . . ?
C8 C9 C17 C16 22.7(5) . . . . ?
O8 C9 C17 C18 84.6(4) . . . . ?
C8 C9 C17 C18 -93.3(5) . . . . ?
C1 C18 C17 C10 56.0(4) . . . . ?
C19 C18 C17 C10 -179.0(3) . . . . ?
C15 C18 C17 C10 -61.3(4) . . . . ?
C1 C18 C17 C16 175.8(3) . . . . ?
C19 C18 C17 C16 -59.2(4) . . . . ?
C15 C18 C17 C16 58.5(4) . . . . ?
C1 C18 C17 C9 -67.3(4) . . . . ?
C19 C18 C17 C9 57.7(4) . . . . ?
C15 C18 C17 C9 175.4(3) . . . . ?
C7 C6 C16 O7 -122.7(4) . . . . ?
C5 C6 C16 O7 119.7(4) . . . . ?
C7 C6 C16 C17 58.4(4) . . . . ?
C5 C6 C16 C17 -59.2(4) . . . . ?
C10 C17 C16 O7 6.3(5) . . . . ?
C9 C17 C16 O7 125.8(4) . . . . ?
C18 C17 C16 O7 -114.1(4) . . . . ?
C10 C17 C16 C6 -174.9(3) . . . . ?
C9 C17 C16 C6 -55.3(4) . . . . ?
C18 C17 C16 C6 64.8(4) . . . . ?
O5 C14 C21 C20 -175.9(3) . . . . ?
C13 C14 C21 C20 -0.3(6) . . . . ?
O5 C14 C21 C15 2.0(5) . . . . ?
C13 C14 C21 C15 177.6(4) . . . . ?
C18 C15 C21 C20 -15.6(6) . . . . ?
C18 C15 C21 C14 166.5(4) . . . . ?
C12 C11 C20 C21 3.0(6) . . . . ?
Br1 C11 C20 C21 -175.9(3) . . . . ?
C12 C11 C20 C10 -176.2(4) . . . . ?
Br1 C11 C20 C10 4.9(5) . . . . ?
C14 C21 C20 C11 -2.2(6) . . . . ?
C15 C21 C20 C11 180.0(4) . . . . ?
C14 C21 C20 C10 177.0(4) . . . . ?
C15 C21 C20 C10 -0.8(6) . . . . ?
C17 C10 C20 C11 163.4(4) . . . . ?
C17 C10 C20 C21 -15.8(5) . . . . ?
O4 C4 C19 C5 4.3(6) . . . . ?
C3 C4 C19 C5 -178.0(4) . . . . ?
O4 C4 C19 C18 -179.1(4) . . . . ?
C3 C4 C19 C18 -1.4(6) . . . . ?
C6 C5 C19 C4 126.6(4) . . . . ?
C6 C5 C19 C18 -50.2(5) . . . . ?
C1 C18 C19 C4 0.8(6) . . . . ?
C15 C18 C19 C4 122.8(4) . . . . ?
C17 C18 C19 C4 -121.0(4) . . . . ?
C1 C18 C19 C5 177.6(3) . . . . ?
C15 C18 C19 C5 -60.4(4) . . . . ?
C17 C18 C19 C5 55.8(4) . . . . ?
