#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:17:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127022.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_7127022
loop_
_publ_author_name
'Li, Mingrui'
'Sun, Yiming'
'Xie, Yuxing'
'Yu, Yang'
'Huang, Fei'
'Huang, He'
_publ_section_title
;
 Copper-catalyzed carbene insertion and ester migration for the synthesis
 of polysubstituted pyrroles.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11050
_journal_page_last               11053
_journal_paper_doi               10.1039/d0cc04157b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C18 H14 Br2 O4'
_chemical_formula_weight         454.11
_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_block_doi                 10.5517/ccdc.csd.cc2419n5
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.598(2)
_cell_angle_beta                 93.439(2)
_cell_angle_gamma                93.704(2)
_cell_formula_units_Z            4
_cell_length_a                   6.5732(4)
_cell_length_b                   12.3258(6)
_cell_length_c                   22.4447(13)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.591
_cell_measurement_theta_min      4.361
_cell_volume                     1742.17(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34531
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0335P)²+1.3357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4988
_reflns_number_total             6816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04157b2.cif
_cod_data_source_block           mo_dd19175_0m
_cod_depositor_comments
'Adding full bibliography for 7127022--7127023.cif.'
_cod_database_code               7127022
_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   0.455
_shelx_estimated_absorpt_t_max   0.582
_shelxl_version_number           2013-4
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 -0.51018(6) 0.24656(3) 0.69800(2) 0.07025(14) Uani 1 1 d . . . . .
Br2 Br 0.02182(8) 0.96106(3) 0.37426(2) 0.07753(15) Uani 1 1 d . . . . .
Br3 Br 1.01222(7) 0.78090(4) 0.79985(2) 0.08635(16) Uani 1 1 d . . . . .
Br4 Br 0.48151(8) 0.04210(3) 1.11616(2) 0.07653(15) Uani 1 1 d . . . . .
C1 C 0.0153(5) 0.4424(3) 0.69068(15) 0.0517(8) Uani 1 1 d . . . . .
H1 H 0.1518 0.4482 0.7056 0.062 Uiso 1 1 calc R U . . .
C2 C -0.1204(5) 0.3632(3) 0.70313(16) 0.0564(9) Uani 1 1 d . . . . .
H2 H -0.0767 0.3160 0.7265 0.068 Uiso 1 1 calc R U . . .
C3 C -0.3208(5) 0.3548(2) 0.68057(14) 0.0474(7) Uani 1 1 d . . . . .
C4 C -0.3899(5) 0.4240(3) 0.64614(16) 0.0544(8) Uani 1 1 d . . . . .
H4 H -0.5265 0.4173 0.6312 0.065 Uiso 1 1 calc R U . . .
C5 C -0.2520(5) 0.5039(3) 0.63416(15) 0.0487(8) Uani 1 1 d . . . . .
H5 H -0.2966 0.5514 0.6111 0.058 Uiso 1 1 calc R U . . .
C6 C -0.0489(5) 0.5136(2) 0.65614(13) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.1058(5) 0.5973(2) 0.64379(13) 0.0400(7) Uani 1 1 d . . . . .
C8 C 0.0461(4) 0.6633(2) 0.59840(13) 0.0395(6) Uani 1 1 d . . . . .
H8A H -0.0249 0.7274 0.6196 0.047 Uiso 1 1 calc R U . . .
H8B H -0.0474 0.6154 0.5653 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2307(4) 0.7055(2) 0.57055(13) 0.0368(6) Uani 1 1 d . . . . .
C10 C 0.3350(5) 0.6038(3) 0.53419(14) 0.0469(7) Uani 1 1 d . . . . .
H10 H 0.4573 0.6175 0.5176 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3911(5) 0.7788(2) 0.61964(14) 0.0447(7) Uani 1 1 d . . . . .
C12 C 0.4469(7) 0.9299(3) 0.70943(18) 0.0859(14) Uani 1 1 d . . . . .
H12A H 0.5229 0.8871 0.7316 0.129 Uiso 1 1 calc R U . . .
H12B H 0.3725 0.9824 0.7378 0.129 Uiso 1 1 calc R U . . .
H12C H 0.5394 0.9704 0.6899 0.129 Uiso 1 1 calc R U . . .
C13 C 0.1747(4) 0.7707(2) 0.52311(13) 0.0380(6) Uani 1 1 d . . . . .
C14 C -0.0208(5) 0.7638(3) 0.49586(16) 0.0571(9) Uani 1 1 d . . . . .
H14 H -0.1244 0.7204 0.5074 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0660(6) 0.8202(3) 0.45169(17) 0.0647(10) Uani 1 1 d . . . . .
H15 H -0.1993 0.8156 0.4342 0.078 Uiso 1 1 calc R U . . .
C16 C 0.0858(6) 0.8826(2) 0.43387(14) 0.0508(8) Uani 1 1 d . . . . .
C17 C 0.2816(6) 0.8896(3) 0.45895(17) 0.0635(10) Uani 1 1 d . . . . .
H17 H 0.3845 0.9316 0.4462 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3272(5) 0.8337(3) 0.50357(16) 0.0578(9) Uani 1 1 d . . . . .
H18 H 0.4611 0.8385 0.5206 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7617(5) 0.5278(3) 0.86746(16) 0.0561(8) Uani 1 1 d . . . . .
H19 H 0.8067 0.4838 0.8926 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8958(6) 0.6072(3) 0.85474(18) 0.0653(10) Uani 1 1 d . . . . .
H20 H 1.0310 0.6176 0.8714 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8278(5) 0.6712(3) 0.81706(15) 0.0528(8) Uani 1 1 d . . . . .
C22 C 0.6299(6) 0.6570(3) 0.79210(15) 0.0580(9) Uani 1 1 d . . . . .
H22 H 0.5863 0.7002 0.7664 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4955(5) 0.5778(3) 0.80554(15) 0.0531(8) Uani 1 1 d . . . . .
H23 H 0.3602 0.5682 0.7891 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5606(5) 0.5126(2) 0.84321(13) 0.0422(7) Uani 1 1 d . . . . .
C25 C 0.4089(5) 0.4277(3) 0.85626(14) 0.0446(7) Uani 1 1 d . . . . .
C26 C 0.4743(5) 0.3636(2) 0.90228(14) 0.0438(7) Uani 1 1 d . . . . .
H26A H 0.5449 0.4160 0.9390 0.053 Uiso 1 1 calc R U . . .
H26B H 0.5682 0.3090 0.8839 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2890(4) 0.3028(2) 0.92057(13) 0.0416(7) Uani 1 1 d . . . . .
C28 C 0.1484(5) 0.3906(3) 0.95186(14) 0.0498(8) Uani 1 1 d . . . . .
H28 H 0.0155 0.3661 0.9570 0.060 Uiso 1 1 calc R U . . .
C29 C 0.1871(6) 0.2149(3) 0.86288(15) 0.0508(8) Uani 1 1 d . . . . .
C30 C -0.1199(7) 0.1247(4) 0.80749(18) 0.0876(14) Uani 1 1 d . . . . .
H30A H -0.0686 0.1357 0.7702 0.131 Uiso 1 1 calc R U . . .
H30B H -0.2644 0.1323 0.8065 0.131 Uiso 1 1 calc R U . . .
H30C H -0.0943 0.0505 0.8105 0.131 Uiso 1 1 calc R U . . .
C31 C 0.3406(5) 0.2399(2) 0.96990(13) 0.0423(7) Uani 1 1 d . . . . .
C32 C 0.1878(6) 0.1721(3) 0.98600(16) 0.0630(9) Uani 1 1 d . . . . .
H32 H 0.0563 0.1648 0.9668 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2296(6) 0.1154(3) 1.03038(17) 0.0659(10) Uani 1 1 d . . . . .
H33 H 0.1261 0.0709 1.0411 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4223(6) 0.1251(3) 1.05818(14) 0.0542(8) Uani 1 1 d . . . . .
C35 C 0.5738(6) 0.1932(3) 1.04422(16) 0.0627(9) Uani 1 1 d . . . . .
H35 H 0.7043 0.2008 1.0641 0.075 Uiso 1 1 calc R U . . .
C36 C 0.5323(5) 0.2507(3) 1.00041(15) 0.0555(8) Uani 1 1 d . . . . .
H36 H 0.6355 0.2976 0.9914 0.067 Uiso 1 1 calc R U . . .
O1 O 0.2782(3) 0.61106(19) 0.66874(10) 0.0557(6) Uani 1 1 d . . . . .
O2 O 0.2692(4) 0.50808(18) 0.52576(11) 0.0611(6) Uani 1 1 d . . . . .
O3 O 0.5725(4) 0.7726(2) 0.61747(12) 0.0678(7) Uani 1 1 d . . . . .
O4 O 0.3043(4) 0.85361(17) 0.66235(10) 0.0560(6) Uani 1 1 d . . . . .
O5 O 0.2364(3) 0.4112(2) 0.83138(11) 0.0594(6) Uani 1 1 d . . . . .
O6 O 0.2001(4) 0.48923(19) 0.97007(12) 0.0663(7) Uani 1 1 d . . . . .
O7 O 0.2825(4) 0.1557(2) 0.82531(11) 0.0712(7) Uani 1 1 d . . . . .
O8 O -0.0165(4) 0.2097(2) 0.86139(11) 0.0621(6) 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
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 Br1 119.5(2) . . ?
C4 C3 Br1 118.8(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 122.7(3) . . ?
C1 C6 C7 118.4(3) . . ?
O1 C7 C6 120.8(3) . . ?
O1 C7 C8 120.3(3) . . ?
C6 C7 C8 119.0(3) . . ?
C7 C8 C9 112.2(2) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 108.9(2) . . ?
C8 C9 C11 113.0(2) . . ?
C10 C9 C11 107.1(2) . . ?
C8 C9 C13 113.5(2) . . ?
C10 C9 C13 105.1(2) . . ?
C11 C9 C13 108.7(2) . . ?
O2 C10 C9 124.0(3) . . ?
O2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
O3 C11 O4 124.8(3) . . ?
O3 C11 C9 123.9(3) . . ?
O4 C11 C9 111.1(3) . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 C9 122.3(3) . . ?
C18 C13 C9 119.7(3) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 Br2 120.0(3) . . ?
C15 C16 Br2 119.4(3) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C24 C19 H19 119.7 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 Br3 119.5(3) . . ?
C20 C21 Br3 119.2(3) . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.3(3) . . ?
C19 C24 C25 122.4(3) . . ?
C23 C24 C25 118.4(3) . . ?
O5 C25 C24 121.0(3) . . ?
O5 C25 C26 120.4(3) . . ?
C24 C25 C26 118.5(3) . . ?
C25 C26 C27 110.6(2) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 108.6(2) . . ?
C28 C27 C29 113.8(3) . . ?
C26 C27 C29 109.0(2) . . ?
C28 C27 C31 104.1(2) . . ?
C26 C27 C31 114.0(2) . . ?
C29 C27 C31 107.4(2) . . ?
O6 C28 C27 123.3(3) . . ?
O6 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
O7 C29 O8 124.9(3) . . ?
O7 C29 C27 122.8(3) . . ?
O8 C29 C27 112.3(3) . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 C27 122.5(3) . . ?
C32 C31 C27 119.5(3) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 Br4 119.7(3) . . ?
C35 C34 Br4 119.7(3) . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.2(3) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C11 O4 C12 114.6(3) . . ?
C29 O8 C30 114.0(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 C3 1.899(3) . ?
Br2 C16 1.892(3) . ?
Br3 C21 1.890(3) . ?
Br4 C34 1.897(3) . ?
C1 C2 1.375(4) . ?
C1 C6 1.387(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(4) . ?
C7 O1 1.214(3) . ?
C7 C8 1.514(4) . ?
C8 C9 1.522(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.528(4) . ?
C9 C11 1.531(4) . ?
C9 C13 1.539(4) . ?
C10 O2 1.191(4) . ?
C10 H10 0.9300 . ?
C11 O3 1.203(4) . ?
C11 O4 1.324(4) . ?
C12 O4 1.453(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.377(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 C24 1.381(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.496(4) . ?
C25 O5 1.213(4) . ?
C25 C26 1.518(4) . ?
C26 C27 1.524(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.522(4) . ?
C27 C29 1.532(4) . ?
C27 C31 1.547(4) . ?
C28 O6 1.193(4) . ?
C28 H28 0.9300 . ?
C29 O7 1.195(4) . ?
C29 O8 1.334(4) . ?
C30 O8 1.467(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.378(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(5) . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28 O6 0.93 2.63 3.168(4) 117.7 2_567
C26 H26A O6 0.97 2.53 3.471(4) 163.9 2_667
C12 H12B O7 0.96 2.61 3.538(5) 162.5 1_565
C10 H10 O2 0.93 2.52 3.219(4) 132.6 2_666
C8 H8B O2 0.97 2.51 3.479(4) 175.8 2_566
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 0.4(5) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 Br1 -179.5(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
Br1 C3 C4 C5 179.2(2) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 O1 172.8(3) . . . . ?
C1 C6 C7 O1 -7.7(4) . . . . ?
C5 C6 C7 C8 -8.6(4) . . . . ?
C1 C6 C7 C8 170.9(3) . . . . ?
O1 C7 C8 C9 22.5(4) . . . . ?
C6 C7 C8 C9 -156.1(2) . . . . ?
C7 C8 C9 C10 62.0(3) . . . . ?
C7 C8 C9 C11 -56.9(3) . . . . ?
C7 C8 C9 C13 178.8(2) . . . . ?
C8 C9 C10 O2 5.4(4) . . . . ?
C11 C9 C10 O2 128.0(3) . . . . ?
C13 C9 C10 O2 -116.5(3) . . . . ?
C8 C9 C11 O3 138.4(3) . . . . ?
C10 C9 C11 O3 18.5(4) . . . . ?
C13 C9 C11 O3 -94.6(3) . . . . ?
C8 C9 C11 O4 -45.2(3) . . . . ?
C10 C9 C11 O4 -165.2(2) . . . . ?
C13 C9 C11 O4 81.7(3) . . . . ?
C8 C9 C13 C14 -17.4(4) . . . . ?
C10 C9 C13 C14 101.6(3) . . . . ?
C11 C9 C13 C14 -144.0(3) . . . . ?
C8 C9 C13 C18 166.8(3) . . . . ?
C10 C9 C13 C18 -74.3(3) . . . . ?
C11 C9 C13 C18 40.1(4) . . . . ?
C18 C13 C14 C15 -1.8(5) . . . . ?
C9 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C15 C16 Br2 -179.2(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
Br2 C16 C17 C18 178.7(3) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C9 C13 C18 C17 177.4(3) . . . . ?
C24 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C19 C20 C21 Br3 179.7(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
Br3 C21 C22 C23 -179.1(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C20 C19 C24 C23 0.4(5) . . . . ?
C20 C19 C24 C25 -179.5(3) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C22 C23 C24 C25 -179.9(3) . . . . ?
C19 C24 C25 O5 -175.5(3) . . . . ?
C23 C24 C25 O5 4.6(4) . . . . ?
C19 C24 C25 C26 5.5(4) . . . . ?
C23 C24 C25 C26 -174.4(3) . . . . ?
O5 C25 C26 C27 -12.2(4) . . . . ?
C24 C25 C26 C27 166.9(2) . . . . ?
C25 C26 C27 C28 -61.6(3) . . . . ?
C25 C26 C27 C29 62.9(3) . . . . ?
C25 C26 C27 C31 -177.2(2) . . . . ?
C26 C27 C28 O6 -14.5(4) . . . . ?
C29 C27 C28 O6 -136.1(3) . . . . ?
C31 C27 C28 O6 107.3(3) . . . . ?
C28 C27 C29 O7 163.4(3) . . . . ?
C26 C27 C29 O7 42.1(4) . . . . ?
C31 C27 C29 O7 -81.9(4) . . . . ?
C28 C27 C29 O8 -19.3(4) . . . . ?
C26 C27 C29 O8 -140.7(3) . . . . ?
C31 C27 C29 O8 95.4(3) . . . . ?
C28 C27 C31 C36 -109.9(3) . . . . ?
C26 C27 C31 C36 8.3(4) . . . . ?
C29 C27 C31 C36 129.1(3) . . . . ?
C28 C27 C31 C32 68.1(3) . . . . ?
C26 C27 C31 C32 -173.8(3) . . . . ?
C29 C27 C31 C32 -52.9(4) . . . . ?
C36 C31 C32 C33 -1.5(5) . . . . ?
C27 C31 C32 C33 -179.5(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 2.1(6) . . . . ?
C32 C33 C34 Br4 -177.2(3) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
Br4 C34 C35 C36 177.8(3) . . . . ?
C32 C31 C36 C35 2.1(5) . . . . ?
C27 C31 C36 C35 -179.9(3) . . . . ?
C34 C35 C36 C31 -0.7(6) . . . . ?
O3 C11 O4 C12 -1.3(4) . . . . ?
C9 C11 O4 C12 -177.6(3) . . . . ?
O7 C29 O8 C30 -1.5(5) . . . . ?
C27 C29 O8 C30 -178.7(3) . . . . ?
