#------------------------------------------------------------------------------
#$Date: 2021-01-15 07:11:26 +0200 (Fri, 15 Jan 2021) $
#$Revision: 260983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242077.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_7242077
loop_
_publ_author_name
'Al-Azemi, Talal F.'
'Vinodh, Mickey'
_publ_section_title
;
 Concentration-dependent supramolecular self-assembly of
 A1/A2-asymmetric-difunctionalized pillar[5]arene
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2995
_journal_page_last               3002
_journal_paper_doi               10.1039/D1RA00078K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C56 H63 Br Cl2 O10'
_chemical_formula_weight         1046.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.532(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2658(10)
_cell_length_b                   21.0563(16)
_cell_length_c                   20.8415(18)
_cell_measurement_reflns_used    10309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     5233.4(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19970
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.083
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       Block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0985
_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)+(0.1664P)²+4.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2872
_refine_ls_wR_factor_ref         0.3241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2152
_reflns_number_total             4600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00078k2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5233.3(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242077
_shelx_shelxl_version_number     2017/1
_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   0.833
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cl1 Cl -0.1294(2) 0.64769(11) 0.30207(12) 0.1112(8) Uani 1 1 d D U . . .
C30A C -0.0535(14) 0.6627(12) 0.2510(7) 0.131(4) Uani 0.526(19) 1 d D U P A 1
H30A H -0.087677 0.635228 0.213069 0.157 Uiso 0.526(19) 1 calc R U P A 1
H30B H -0.077193 0.706287 0.236400 0.157 Uiso 0.526(19) 1 calc R U P A 1
C30B C -0.0282(13) 0.6273(11) 0.2699(11) 0.128(4) Uani 0.474(19) 1 d D U P A 2
H30C H 0.033253 0.634783 0.309372 0.154 Uiso 0.474(19) 1 calc R U P A 2
H30D H -0.040522 0.580888 0.270529 0.154 Uiso 0.474(19) 1 calc R U P A 2
O1 O 0.3519(4) 0.5262(2) 0.3498(2) 0.0793(13) Uani 1 1 d . . . . .
O2 O -0.0804(4) 0.4552(2) 0.3548(2) 0.0741(13) Uani 1 1 d . . . . .
O3 O 0.3370(6) 0.7661(2) 0.3338(3) 0.1107(19) Uani 1 1 d . . . . .
O4 O 0.1052(3) 0.64170(19) 0.4936(2) 0.0627(11) Uani 1 1 d . . . . .
C1 C 0.000000 0.4097(4) 0.250000 0.075(3) Uani 1 2 d S T P . .
H1A H 0.048497 0.382115 0.230082 0.090 Uiso 0.5 1 calc R U P . .
H1B H -0.048498 0.382118 0.269921 0.090 Uiso 0.5 1 calc R U P . .
C2 C 0.0722(6) 0.4504(2) 0.3031(3) 0.0610(16) Uani 1 1 d . . . . .
C3 C 0.1787(6) 0.4690(3) 0.3010(3) 0.0663(17) Uani 1 1 d . . . . .
H3 H 0.208865 0.455230 0.265304 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2437(6) 0.5074(3) 0.3496(3) 0.0630(16) Uani 1 1 d . . . . .
C5 C 0.2028(5) 0.5291(3) 0.4020(3) 0.0557(15) Uani 1 1 d . . . . .
C6 C 0.0946(5) 0.5110(3) 0.4041(3) 0.0558(15) Uani 1 1 d . . . . .
H6 H 0.065080 0.524767 0.440001 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0285(6) 0.4736(3) 0.3555(3) 0.0651(17) Uani 1 1 d . . . . .
C8 C 0.2691(5) 0.5726(3) 0.4535(3) 0.0575(15) Uani 1 1 d . . . . .
H8A H 0.350111 0.563992 0.458862 0.069 Uiso 1 1 calc R U . . .
H8B H 0.249933 0.564242 0.496269 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2454(4) 0.6418(3) 0.4347(2) 0.0525(14) Uani 1 1 d . . . . .
C10 C 0.3067(5) 0.6723(3) 0.3953(3) 0.0663(16) Uani 1 1 d . . . . .
H10 H 0.366437 0.650599 0.382776 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2810(6) 0.7343(3) 0.3741(3) 0.0738(18) Uani 1 1 d . . . . .
C12 C 0.1989(6) 0.7678(3) 0.3948(3) 0.0660(17) Uani 1 1 d . . . . .
C13 C 0.1398(5) 0.7374(3) 0.4345(3) 0.0561(15) Uani 1 1 d . . . . .
H13 H 0.082482 0.759878 0.448563 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1615(5) 0.6747(3) 0.4546(3) 0.0538(14) Uani 1 1 d . . . . .
C15 C 0.1736(7) 0.8362(3) 0.3735(3) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.146711 0.859622 0.407984 0.098 Uiso 1 1 calc R U . . .
H15B H 0.242719 0.857228 0.367333 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0846(7) 0.8376(3) 0.3092(3) 0.0701(18) Uani 1 1 d . . . . .
C17 C -0.0257(9) 0.8398(3) 0.3100(3) 0.091(3) Uani 1 1 d . . . . .
C18 C -0.1132(7) 0.8381(3) 0.2514(3) 0.087(2) Uani 1 1 d . . . . .
H18 H -0.189566 0.837432 0.253777 0.104 Uiso 1 1 calc R U . . .
C19 C 0.3883(7) 0.5186(4) 0.2898(4) 0.093(2) Uani 1 1 d . . . . .
H19A H 0.465827 0.533522 0.296288 0.139 Uiso 1 1 calc R U . . .
H19B H 0.384349 0.473627 0.277269 0.139 Uiso 1 1 calc R U . . .
H19C H 0.339724 0.543422 0.254638 0.139 Uiso 1 1 calc R U . . .
C20 C -0.1353(6) 0.4873(3) 0.3974(3) 0.0740(18) Uani 1 1 d . . . . .
H20A H -0.211092 0.469982 0.392193 0.111 Uiso 1 1 calc R U . . .
H20B H -0.093164 0.481546 0.443166 0.111 Uiso 1 1 calc R U . . .
H20C H -0.140064 0.532645 0.386601 0.111 Uiso 1 1 calc R U . . .
C21 C 0.4158(13) 0.7318(5) 0.3093(8) 0.213(8) Uani 1 1 d . . . . .
H21A H 0.449603 0.759484 0.281490 0.319 Uiso 1 1 calc R U . . .
H21B H 0.474306 0.715849 0.346152 0.319 Uiso 1 1 calc R U . . .
H21C H 0.378693 0.695932 0.283004 0.319 Uiso 1 1 calc R U . . .
C22 C 0.0112(5) 0.6718(3) 0.5089(4) 0.080(2) Uani 1 1 d . . . . .
H22A H -0.021660 0.643641 0.536802 0.120 Uiso 1 1 calc R U . . .
H22B H 0.034895 0.711516 0.532486 0.120 Uiso 1 1 calc R U . . .
H22C H -0.044759 0.680905 0.468016 0.120 Uiso 1 1 calc R U . . .
C23A C -0.171(2) 0.832(3) 0.3795(10) 0.108(3) Uani 0.5 1 d D U P B 1
H23A H -0.207981 0.789655 0.371911 0.130 Uiso 0.5 1 calc R U P B 1
H23B H -0.215878 0.863322 0.349256 0.130 Uiso 0.5 1 calc R U P B 1
O5A O -0.062(2) 0.8294(9) 0.3736(12) 0.101(4) Uani 0.5 1 d . U P B 1
C24A C -0.1517(14) 0.8519(8) 0.4503(5) 0.112(3) Uani 0.5 1 d DG U P B 1
C25A C -0.1030(16) 0.9092(9) 0.4749(7) 0.112(3) Uani 0.5 1 d G U P B 1
H25A H -0.064522 0.934167 0.449263 0.135 Uiso 0.5 1 calc R U P B 1
C26A C -0.1106(16) 0.9300(7) 0.5370(7) 0.112(3) Uani 0.5 1 d G U P B 1
H26A H -0.077261 0.969185 0.553816 0.135 Uiso 0.5 1 calc R U P B 1
C27A C -0.1669(14) 0.8935(7) 0.5745(5) 0.121(3) Uani 0.5 1 d G U P B 1
H27A H -0.172042 0.907742 0.616995 0.145 Uiso 0.5 1 calc R U P B 1
C28A C -0.2156(11) 0.8362(7) 0.5500(5) 0.123(3) Uani 0.5 1 d G U P B 1
H28A H -0.254084 0.811280 0.575622 0.148 Uiso 0.5 1 calc R U P B 1
C29A C -0.2080(11) 0.8154(6) 0.4879(6) 0.120(3) Uani 0.5 1 d G U P B 1
H29A H -0.241347 0.776262 0.471070 0.144 Uiso 0.5 1 calc R U P B 1
O5B O -0.043(2) 0.8505(9) 0.3702(11) 0.103(4) Uani 0.5 1 d D U P B 2
C23B C -0.154(2) 0.834(3) 0.3789(10) 0.109(3) Uani 0.5 1 d D U P B 2
H23C H -0.169062 0.790033 0.363602 0.131 Uiso 0.5 1 calc R U P B 2
H23D H -0.208257 0.861572 0.348518 0.131 Uiso 0.5 1 calc R U P B 2
C24B C -0.1801(18) 0.8393(10) 0.4473(8) 0.114(3) Uani 0.5 1 d D U P B 2
H24A H -0.261698 0.845303 0.442234 0.137 Uiso 0.5 1 calc R U P B 2
H24B H -0.157787 0.799484 0.472232 0.137 Uiso 0.5 1 calc R U P B 2
C25B C -0.116(2) 0.8956(11) 0.4852(8) 0.112(3) Uani 0.5 1 d D U P B 2
H25B H -0.137474 0.931835 0.454503 0.135 Uiso 0.5 1 calc R U P B 2
H25C H -0.036732 0.886524 0.485346 0.135 Uiso 0.5 1 calc R U P B 2
C26B C -0.109(2) 0.9253(11) 0.5543(8) 0.112(3) Uani 0.5 1 d D U P B 2
H26B H -0.157119 0.963709 0.550615 0.135 Uiso 0.5 1 calc R U P B 2
H26C H -0.031332 0.937004 0.575866 0.135 Uiso 0.5 1 calc R U P B 2
Br1 Br -0.1641(2) 0.85939(12) 0.60381(9) 0.1256(9) Uani 0.5 1 d . U P B 2
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'
Cl Cl 0.1484 0.1585 '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
C30A C30A Cl1 139.2(19) 2 . ?
C30A C30A H30A 102.3 2 . ?
Cl1 C30A H30A 102.3 . . ?
C30A C30A H30B 102.3 2 . ?
Cl1 C30A H30B 102.3 . . ?
H30A C30A H30B 104.8 . . ?
C30B C30B Cl1 157(2) 2 . ?
C30B C30B H30C 97.1 2 . ?
Cl1 C30B H30C 97.1 . . ?
C30B C30B H30D 97.1 2 . ?
Cl1 C30B H30D 97.1 . . ?
H30C C30B H30D 103.5 . . ?
C4 O1 C19 117.4(5) . . ?
C7 O2 C20 117.6(5) . . ?
C11 O3 C21 117.3(6) . . ?
C14 O4 C22 117.2(5) . . ?
C2 C1 C2 111.0(6) 2 . ?
C2 C1 H1A 109.4 2 . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 2 . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.5(6) . . ?
C3 C2 C1 122.5(5) . . ?
C7 C2 C1 119.9(6) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 O1 115.4(6) . . ?
C5 C4 C3 121.1(6) . . ?
O1 C4 C3 123.6(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C8 122.1(6) . . ?
C6 C5 C8 120.6(5) . . ?
C7 C6 C5 122.2(6) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 O2 124.3(6) . . ?
C6 C7 C2 119.9(6) . . ?
O2 C7 C2 115.8(6) . . ?
C5 C8 C9 111.3(4) . . ?
C5 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 119.1(6) . . ?
C14 C9 C8 121.0(5) . . ?
C10 C9 C8 119.8(5) . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.5(7) . . ?
O3 C11 C10 122.8(7) . . ?
C12 C11 C10 120.6(6) . . ?
C13 C12 C11 118.3(6) . . ?
C13 C12 C15 121.1(7) . . ?
C11 C12 C15 120.5(7) . . ?
C12 C13 C14 122.1(6) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O4 C14 C9 115.9(5) . . ?
O4 C14 C13 124.8(6) . . ?
C9 C14 C13 119.3(6) . . ?
C16 C15 C12 109.4(5) . . ?
C16 C15 H15A 109.8 . . ?
C12 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C12 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C18 118.3(7) . 2 ?
C17 C16 C15 120.3(7) . . ?
C18 C16 C15 121.4(8) 2 . ?
O5B C17 C16 113.4(12) . . ?
O5B C17 C18 123.4(13) . . ?
C16 C17 C18 122.8(7) . . ?
C16 C17 O5A 120.5(11) . . ?
C18 C17 O5A 115.4(13) . . ?
C16 C18 C17 118.7(8) 2 . ?
C16 C18 H18 120.6 2 . ?
C17 C18 H18 120.6 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5A C23A C24A 99.5(19) . . ?
O5A C23A H23A 111.9 . . ?
C24A C23A H23A 111.9 . . ?
O5A C23A H23B 111.9 . . ?
C24A C23A H23B 111.9 . . ?
H23A C23A H23B 109.6 . . ?
C23A O5A C17 125(2) . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A C23A 124(2) . . ?
C29A C24A C23A 114(2) . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C17 O5B C23B 116.0(17) . . ?
O5B C23B C24B 120(2) . . ?
O5B C23B H23C 107.2 . . ?
C24B C23B H23C 107.2 . . ?
O5B C23B H23D 107.2 . . ?
C24B C23B H23D 107.2 . . ?
H23C C23B H23D 106.8 . . ?
C25B C24B C23B 110(2) . . ?
C25B C24B H24A 109.8 . . ?
C23B C24B H24A 109.8 . . ?
C25B C24B H24B 109.8 . . ?
C23B C24B H24B 109.8 . . ?
H24A C24B H24B 108.2 . . ?
C24B C25B C26B 134.1(17) . . ?
C24B C25B H25B 103.7 . . ?
C26B C25B H25B 103.7 . . ?
C24B C25B H25C 103.7 . . ?
C26B C25B H25C 103.7 . . ?
H25B C25B H25C 105.3 . . ?
C25B C26B Br1 104.8(14) . . ?
C25B C26B H26B 110.8 . . ?
Br1 C26B H26B 110.8 . . ?
C25B C26B H26C 110.8 . . ?
Br1 C26B H26C 110.8 . . ?
H26B C26B H26C 108.9 . . ?
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
Cl1 C30B 1.6004(11) . ?
Cl1 C30A 1.6005(11) . ?
C30A C30A 1.32(3) 2 ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30B C30B 1.20(2) 2 ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
O1 C4 1.384(8) . ?
O1 C19 1.433(8) . ?
O2 C7 1.387(8) . ?
O2 C20 1.407(8) . ?
O3 C11 1.377(8) . ?
O3 C21 1.395(11) . ?
O4 C14 1.373(7) . ?
O4 C22 1.415(7) . ?
C1 C2 1.510(7) 2 ?
C1 C2 1.510(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.374(9) . ?
C2 C7 1.412(9) . ?
C3 C4 1.393(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(8) . ?
C5 C6 1.390(8) . ?
C5 C8 1.498(8) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.518(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.383(8) . ?
C9 C10 1.394(8) . ?
C10 C11 1.390(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(9) . ?
C12 C13 1.379(9) . ?
C12 C15 1.518(9) . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C15 C16 1.517(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.358(11) . ?
C16 C18 1.387(10) 2 ?
C17 O5B 1.34(2) . ?
C17 C18 1.424(10) . ?
C17 O5A 1.51(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A O5A 1.37(3) . ?
C23A C24A 1.501(10) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
O5B C23B 1.445(10) . ?
C23B C24B 1.537(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.536(10) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C25B C26B 1.556(10) . ?
C25B H25B 0.9900 . ?
C25B H25C 0.9900 . ?
C26B Br1 1.94(2) . ?
C26B H26B 0.9900 . ?
C26B H26C 0.9900 . ?
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
C2 C1 C2 C3 -91.6(5) 2 . . . ?
C2 C1 C2 C7 84.9(5) 2 . . . ?
C7 C2 C3 C4 2.3(8) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
C19 O1 C4 C5 -165.0(5) . . . . ?
C19 O1 C4 C3 15.4(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C2 C3 C4 O1 178.8(5) . . . . ?
O1 C4 C5 C6 -179.6(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
O1 C4 C5 C8 2.9(7) . . . . ?
C3 C4 C5 C8 -177.4(5) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C8 C5 C6 C7 176.5(5) . . . . ?
C5 C6 C7 O2 -178.8(5) . . . . ?
C5 C6 C7 C2 2.6(8) . . . . ?
C20 O2 C7 C6 14.3(8) . . . . ?
C20 O2 C7 C2 -167.1(5) . . . . ?
C3 C2 C7 C6 -3.1(8) . . . . ?
C1 C2 C7 C6 -179.8(5) . . . . ?
C3 C2 C7 O2 178.2(5) . . . . ?
C1 C2 C7 O2 1.5(7) . . . . ?
C4 C5 C8 C9 90.3(6) . . . . ?
C6 C5 C8 C9 -87.1(6) . . . . ?
C5 C8 C9 C14 91.2(6) . . . . ?
C5 C8 C9 C10 -87.0(6) . . . . ?
C14 C9 C10 C11 -2.5(8) . . . . ?
C8 C9 C10 C11 175.8(5) . . . . ?
C21 O3 C11 C12 -176.4(10) . . . . ?
C21 O3 C11 C10 5.7(12) . . . . ?
C9 C10 C11 O3 -178.3(6) . . . . ?
C9 C10 C11 C12 3.8(9) . . . . ?
O3 C11 C12 C13 179.1(5) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
O3 C11 C12 C15 0.0(8) . . . . ?
C10 C11 C12 C15 178.0(5) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C15 C12 C13 C14 179.9(5) . . . . ?
C22 O4 C14 C9 -173.4(5) . . . . ?
C22 O4 C14 C13 6.5(8) . . . . ?
C10 C9 C14 O4 -179.7(5) . . . . ?
C8 C9 C14 O4 2.1(7) . . . . ?
C10 C9 C14 C13 0.4(7) . . . . ?
C8 C9 C14 C13 -177.8(5) . . . . ?
C12 C13 C14 O4 -179.5(5) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C13 C12 C15 C16 -89.7(7) . . . . ?
C11 C12 C15 C16 89.4(8) . . . . ?
C12 C15 C16 C17 89.9(8) . . . . ?
C12 C15 C16 C18 -91.7(8) . . . 2 ?
C18 C16 C17 O5B -168.7(10) 2 . . . ?
C15 C16 C17 O5B 9.7(12) . . . . ?
C18 C16 C17 C18 4.6(9) 2 . . . ?
C15 C16 C17 C18 -177.0(6) . . . . ?
C18 C16 C17 O5A 170.8(10) 2 . . . ?
C15 C16 C17 O5A -10.8(12) . . . . ?
O5B C17 C18 C16 169.1(11) . . . 2 ?
C16 C17 C18 C16 -3.5(9) . . . 2 ?
O5A C17 C18 C16 -170.3(9) . . . 2 ?
C24A C23A O5A C17 -152(2) . . . . ?
C16 C17 O5A C23A 179(3) . . . . ?
C18 C17 O5A C23A -14(3) . . . . ?
O5A C23A C24A C25A 63(4) . . . . ?
O5A C23A C24A C29A -131(3) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
C23A C24A C25A C26A 166(2) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C23A C24A C29A C28A -167(2) . . . . ?
C16 C17 O5B C23B -162(3) . . . . ?
C18 C17 O5B C23B 25(3) . . . . ?
C17 O5B C23B C24B 175(3) . . . . ?
O5B C23B C24B C25B 35(5) . . . . ?
C23B C24B C25B C26B 179(3) . . . . ?
C24B C25B C26B Br1 19(2) . . . . ?
