#------------------------------------------------------------------------------
#$Date: 2023-09-26 00:56:06 +0300 (Tue, 26 Sep 2023) $
#$Revision: 286511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132153.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_7132153
loop_
_publ_author_name
'Jha, Neha'
'Mondal, Subhadip'
'Kapur, Manmohan'
_publ_section_title
;
 Site-selective ring opening of bicyclo[n.1.0]alkanols: An
 Fe(II)-catalyzed 1,6-conjugate addition to p-quinone methides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04135B
_journal_year                    2023
_chemical_formula_moiety         'C32 H37 Br O2'
_chemical_formula_sum            'C32 H37 Br O2'
_chemical_formula_weight         533.52
_chemical_name_systematic        NJ-02
_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_date             2023-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-07 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.085(8)
_cell_angle_beta                 93.650(8)
_cell_angle_gamma                91.818(8)
_cell_formula_units_Z            2
_cell_length_a                   8.8874(13)
_cell_length_b                   11.6780(17)
_cell_length_c                   12.9106(17)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      78.42
_cell_measurement_theta_min      7.43
_cell_volume                     1336.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36874
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.761
_diffrn_reflns_theta_min         6.240
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0578P)²+3.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             5299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04135b2.cif
_cod_data_source_block           NJ-02
_cod_database_code               7132153
_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_max   0.926
_shelx_estimated_absorpt_t_min   0.769
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C18(H18), C15(H15), C9(H9), C8(H8), C17(H17), C7(H7),
 C6(H6), C16(H16)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.71126(5) 0.46420(3) 0.62957(3) 0.03543(16) Uani 1 1 d . . . . .
O1 O 0.9310(3) 0.6287(2) 0.2000(2) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.3929(3) 0.2106(3) 0.0215(2) 0.0444(7) Uani 1 1 d . . . . .
H2 H 0.437696 0.224988 -0.032387 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4858(4) 0.2979(3) 0.2897(3) 0.0265(7) Uani 1 1 d . . . . .
H20 H 0.445580 0.289596 0.355668 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6815(4) 0.3710(3) 0.1872(2) 0.0249(6) Uani 1 1 d . . . . .
H24 H 0.774350 0.412527 0.182690 0.030 Uiso 1 1 calc R U . . .
C1 C 0.6994(4) 0.4084(3) 0.3850(2) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.618646 0.445027 0.423275 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6231(4) 0.3588(3) 0.2839(2) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.7622(4) 0.3155(3) 0.4541(2) 0.0251(7) Uani 1 1 d . . . . .
C4 C 0.8352(4) 0.6760(3) 0.2479(3) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.7743(4) 0.3281(3) 0.5629(3) 0.0305(7) Uani 1 1 d . . . . .
C23 C 0.6076(4) 0.3238(3) 0.0958(2) 0.0260(7) Uani 1 1 d . . . . .
C18 C 0.8099(4) 0.2127(3) 0.4139(3) 0.0319(7) Uani 1 1 d . . . . .
H18 H 0.805556 0.201268 0.340752 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8190(4) 0.5040(3) 0.3676(3) 0.0286(7) Uani 1 1 d . . . . .
H2A H 0.876957 0.523078 0.434066 0.034 Uiso 1 1 calc R U . . .
H2B H 0.890346 0.476297 0.317648 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6914(4) 0.8535(3) 0.2849(3) 0.0345(8) Uani 1 1 d . . . . .
C5 C 0.7977(4) 0.7973(3) 0.2282(3) 0.0288(7) Uani 1 1 d . . . . .
C3 C 0.7444(4) 0.6116(3) 0.3258(3) 0.0292(7) Uani 1 1 d . . . . .
H3 H 0.647782 0.585083 0.287601 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4053(4) 0.2488(3) 0.2023(3) 0.0266(7) Uani 1 1 d . . . . .
C22 C 0.4711(4) 0.2626(3) 0.1063(3) 0.0286(7) Uani 1 1 d . . . . .
C15 C 0.8287(4) 0.2430(3) 0.6267(3) 0.0340(8) Uani 1 1 d . . . . .
H15 H 0.835285 0.254464 0.699898 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6776(4) 0.3380(3) -0.0106(3) 0.0302(7) Uani 1 1 d . . . . .
C9 C 0.6598(5) 0.9670(3) 0.2606(3) 0.0402(9) Uani 1 1 d . . . . .
H9 H 0.588265 1.006377 0.298303 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2518(4) 0.1853(3) 0.2112(3) 0.0326(8) Uani 1 1 d . . . . .
C12 C 0.7015(5) 0.6945(3) 0.4113(3) 0.0387(9) Uani 1 1 d . . . . .
H12A H 0.641673 0.652253 0.461164 0.046 Uiso 1 1 calc R U . . .
H12B H 0.794480 0.725794 0.449355 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2561(5) 0.0596(3) 0.1721(3) 0.0415(9) Uani 1 1 d . . . . .
H27A H 0.281041 0.057913 0.099239 0.062 Uiso 1 1 calc R U . . .
H27B H 0.157230 0.021687 0.178286 0.062 Uiso 1 1 calc R U . . .
H27C H 0.332855 0.019430 0.214009 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2069(5) 0.1820(4) 0.3237(3) 0.0406(9) Uani 1 1 d . . . . .
H28A H 0.284213 0.143105 0.366285 0.061 Uiso 1 1 calc R U . . .
H28B H 0.109879 0.140245 0.326423 0.061 Uiso 1 1 calc R U . . .
H28C H 0.198026 0.260375 0.350487 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7285(5) 0.2209(4) -0.0488(3) 0.0422(9) Uani 1 1 d . . . . .
H31A H 0.807766 0.193300 -0.000096 0.063 Uiso 1 1 calc R U . . .
H31B H 0.767791 0.228476 -0.117611 0.063 Uiso 1 1 calc R U . . .
H31C H 0.642384 0.166065 -0.052918 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7304(5) 1.0225(3) 0.1830(3) 0.0418(9) Uani 1 1 d . . . . .
H8 H 0.706056 1.099065 0.167046 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8636(5) 0.1262(3) 0.4769(3) 0.0390(9) Uani 1 1 d . . . . .
H17 H 0.893768 0.056476 0.446671 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1284(4) 0.2498(4) 0.1501(3) 0.0411(9) Uani 1 1 d . . . . .
H26A H 0.125677 0.328381 0.177660 0.062 Uiso 1 1 calc R U . . .
H26B H 0.030423 0.210687 0.156860 0.062 Uiso 1 1 calc R U . . .
H26C H 0.150345 0.251399 0.076661 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8373(5) 0.9670(3) 0.1277(3) 0.0391(9) Uani 1 1 d . . . . .
H7 H 0.886341 1.005683 0.074571 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8714(4) 0.8557(3) 0.1507(3) 0.0352(8) Uani 1 1 d . . . . .
H6 H 0.945333 0.818021 0.113779 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5669(5) 0.3871(4) -0.0932(3) 0.0431(10) Uani 1 1 d . . . . .
H30A H 0.478957 0.334636 -0.104973 0.065 Uiso 1 1 calc R U . . .
H30B H 0.616865 0.396253 -0.158143 0.065 Uiso 1 1 calc R U . . .
H30C H 0.534139 0.461833 -0.069020 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6111(5) 0.7924(4) 0.3684(3) 0.0434(9) Uani 1 1 d . . . . .
H11A H 0.511503 0.762417 0.339272 0.052 Uiso 1 1 calc R U . . .
H11B H 0.593859 0.847488 0.425320 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8168(5) 0.4197(4) -0.0017(3) 0.0414(9) Uani 1 1 d . . . . .
H32A H 0.787817 0.495118 0.023326 0.062 Uiso 1 1 calc R U . . .
H32B H 0.857886 0.427167 -0.070036 0.062 Uiso 1 1 calc R U . . .
H32C H 0.893435 0.389067 0.047169 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8733(5) 0.1413(3) 0.5838(3) 0.0390(9) Uani 1 1 d . . . . .
H16 H 0.910388 0.082326 0.627212 0.047 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 0.0181 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'
Br Br -0.6763 1.2805 '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'
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
C22 O2 H2 109.5 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(3) . . ?
C21 C20 H20 118.6 . . ?
C19 C24 H24 118.9 . . ?
C19 C24 C23 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C19 C1 H1 106.4 . . ?
C19 C1 C2 113.2(3) . . ?
C13 C1 H1 106.4 . . ?
C13 C1 C19 111.8(3) . . ?
C13 C1 C2 112.0(3) . . ?
C2 C1 H1 106.4 . . ?
C20 C19 C1 117.6(3) . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 C1 124.0(3) . . ?
C14 C13 C1 121.9(3) . . ?
C18 C13 C1 122.0(3) . . ?
C18 C13 C14 116.1(3) . . ?
O1 C4 C5 121.0(3) . . ?
O1 C4 C3 121.5(3) . . ?
C5 C4 C3 117.5(3) . . ?
C13 C14 Br1 120.9(3) . . ?
C15 C14 Br1 116.8(3) . . ?
C15 C14 C13 122.3(3) . . ?
C24 C23 C29 120.7(3) . . ?
C22 C23 C24 116.9(3) . . ?
C22 C23 C29 122.4(3) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(3) . . ?
C17 C18 H18 118.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C5 C10 C11 120.8(3) . . ?
C9 C10 C5 118.3(4) . . ?
C9 C10 C11 120.9(4) . . ?
C10 C5 C4 121.5(3) . . ?
C10 C5 C6 119.9(3) . . ?
C6 C5 C4 118.5(3) . . ?
C4 C3 C2 114.1(3) . . ?
C4 C3 H3 106.4 . . ?
C4 C3 C12 109.7(3) . . ?
C2 C3 H3 106.4 . . ?
C12 C3 C2 113.3(3) . . ?
C12 C3 H3 106.4 . . ?
C20 C21 C22 116.3(3) . . ?
C20 C21 C25 121.3(3) . . ?
C22 C21 C25 122.4(3) . . ?
O2 C22 C23 121.0(3) . . ?
O2 C22 C21 115.6(3) . . ?
C23 C22 C21 123.4(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C31 C29 C23 109.1(3) . . ?
C30 C29 C23 112.5(3) . . ?
C30 C29 C31 109.3(3) . . ?
C32 C29 C23 111.5(3) . . ?
C32 C29 C31 107.7(3) . . ?
C32 C29 C30 106.6(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9 119.4 . . ?
C21 C25 C27 111.3(3) . . ?
C28 C25 C21 111.8(3) . . ?
C28 C25 C27 106.8(3) . . ?
C28 C25 C26 106.5(3) . . ?
C26 C25 C21 109.2(3) . . ?
C26 C25 C27 111.0(3) . . ?
C3 C12 H12A 109.2 . . ?
C3 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 C3 112.1(3) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C11 C12 111.4(3) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
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 C14 1.910(4) . ?
O1 C4 1.224(4) . ?
O2 H2 0.8400 . ?
O2 C22 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.399(5) . ?
C20 C21 1.401(5) . ?
C24 H24 0.9500 . ?
C24 C19 1.390(4) . ?
C24 C23 1.407(5) . ?
C1 H1 1.0000 . ?
C1 C19 1.527(4) . ?
C1 C13 1.516(4) . ?
C1 C2 1.546(5) . ?
C13 C14 1.406(5) . ?
C13 C18 1.387(5) . ?
C4 C5 1.489(5) . ?
C4 C3 1.523(5) . ?
C14 C15 1.382(5) . ?
C23 C22 1.404(5) . ?
C23 C29 1.554(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(5) . ?
C10 C5 1.402(5) . ?
C10 C9 1.400(5) . ?
C10 C11 1.509(5) . ?
C5 C6 1.406(5) . ?
C3 H3 1.0000 . ?
C3 C12 1.528(5) . ?
C21 C22 1.414(5) . ?
C21 C25 1.543(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C29 C31 1.536(5) . ?
C29 C30 1.536(5) . ?
C29 C32 1.535(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(6) . ?
C25 C27 1.546(5) . ?
C25 C28 1.532(5) . ?
C25 C26 1.535(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.512(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.392(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 H16 0.9500 . ?
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
Br1 C14 C15 C16 178.7(3) . . . . ?
O1 C4 C5 C10 -178.0(3) . . . . ?
O1 C4 C5 C6 2.1(5) . . . . ?
O1 C4 C3 C2 21.4(5) . . . . ?
O1 C4 C3 C12 149.8(4) . . . . ?
C20 C21 C22 O2 178.0(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C20 C21 C25 C27 -120.9(4) . . . . ?
C20 C21 C25 C28 -1.5(5) . . . . ?
C20 C21 C25 C26 116.2(4) . . . . ?
C24 C23 C22 O2 -178.2(3) . . . . ?
C24 C23 C22 C21 1.2(5) . . . . ?
C24 C23 C29 C31 111.2(4) . . . . ?
C24 C23 C29 C30 -127.4(4) . . . . ?
C24 C23 C29 C32 -7.6(5) . . . . ?
C1 C13 C14 Br1 0.2(5) . . . . ?
C1 C13 C14 C15 178.7(3) . . . . ?
C1 C13 C18 C17 -178.2(3) . . . . ?
C1 C2 C3 C4 -144.2(3) . . . . ?
C1 C2 C3 C12 89.3(4) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C19 C20 C21 C25 -178.1(3) . . . . ?
C19 C24 C23 C22 -0.3(5) . . . . ?
C19 C24 C23 C29 -179.2(3) . . . . ?
C19 C1 C13 C14 -150.7(3) . . . . ?
C19 C1 C13 C18 28.9(4) . . . . ?
C19 C1 C2 C3 69.1(4) . . . . ?
C13 C1 C19 C20 70.8(4) . . . . ?
C13 C1 C19 C24 -109.4(3) . . . . ?
C13 C1 C2 C3 -163.4(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C18 C17 C16 -1.0(6) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
C4 C3 C12 C11 58.3(4) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C23 C24 C19 C20 -0.3(5) . . . . ?
C23 C24 C19 C1 179.9(3) . . . . ?
C18 C13 C14 Br1 -179.4(3) . . . . ?
C18 C13 C14 C15 -0.8(5) . . . . ?
C18 C17 C16 C15 0.2(6) . . . . ?
C2 C1 C19 C20 -161.6(3) . . . . ?
C2 C1 C19 C24 18.2(4) . . . . ?
C2 C1 C13 C14 81.1(4) . . . . ?
C2 C1 C13 C18 -99.4(4) . . . . ?
C2 C3 C12 C11 -172.9(3) . . . . ?
C10 C5 C6 C7 -1.7(5) . . . . ?
C10 C9 C8 C7 -1.0(6) . . . . ?
C5 C4 C3 C2 -161.6(3) . . . . ?
C5 C4 C3 C12 -33.2(4) . . . . ?
C5 C10 C9 C8 0.2(6) . . . . ?
C5 C10 C11 C12 24.3(5) . . . . ?
C3 C4 C5 C10 5.0(5) . . . . ?
C3 C4 C5 C6 -174.9(3) . . . . ?
C3 C12 C11 C10 -53.9(5) . . . . ?
C21 C20 C19 C24 0.1(5) . . . . ?
C21 C20 C19 C1 179.9(3) . . . . ?
C22 C23 C29 C31 -67.7(4) . . . . ?
C22 C23 C29 C30 53.8(5) . . . . ?
C22 C23 C29 C32 173.5(3) . . . . ?
C22 C21 C25 C27 60.3(4) . . . . ?
C22 C21 C25 C28 179.7(3) . . . . ?
C22 C21 C25 C26 -62.6(4) . . . . ?
C29 C23 C22 O2 0.7(5) . . . . ?
C29 C23 C22 C21 -179.9(3) . . . . ?
C9 C10 C5 C4 -178.7(3) . . . . ?
C9 C10 C5 C6 1.2(5) . . . . ?
C9 C10 C11 C12 -157.0(4) . . . . ?
C9 C8 C7 C6 0.4(6) . . . . ?
C25 C21 C22 O2 -3.1(5) . . . . ?
C25 C21 C22 C23 177.4(3) . . . . ?
C8 C7 C6 C5 0.9(6) . . . . ?
C11 C10 C5 C4 0.1(5) . . . . ?
C11 C10 C5 C6 180.0(4) . . . . ?
C11 C10 C9 C8 -178.6(4) . . . . ?
