#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569534
loop_
_publ_author_name
'Vinodh, Mickey'
'Al-Azemi, Talal F.'
_publ_section_title
;
 1-[1,4-Bis(but-3-en-1-yloxy)]-2,3,4,5-(1,4-dimethoxy)pillar[5]arene--1,4-dibromobutane
 1:1 inclusion complex
;
_journal_coeditor_code           XU4051
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230588
_journal_paper_doi               10.1107/S2414314623005886
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C51 H58 O10, C4 H8 Br2'
_chemical_formula_moiety         'C51 H58 O10, C4 H8 Br2'
_chemical_formula_sum            'C55 H66 Br2 O10'
_chemical_formula_weight         1046.89
_chemical_name_systematic
;
1-[1,4-Di(but-3-en-1-yloxy)]-2,3,4,5-(1,4-dimethoxy)pillar[5]arene--\
1,4-dibromobutane (1/1)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.775(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3071(12)
_cell_length_b                   22.044(3)
_cell_length_c                   21.557(3)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.17
_cell_volume                     5195.5(12)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2016)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2017/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure (Rigaku, 2017)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16532
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         3.163
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       Block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0730
_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)+(0.1359P)²+2.4202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                2385
_reflns_number_total             4576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xu4051.cif
_cod_data_source_block           I
_cod_original_cell_volume        5195.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569534
#BEGIN Tags that were not found in dictionaries:
_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   0.738
_shelx_estimated_absorpt_t_max   0.738
#END Tags that were not found in dictionaries
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 -0.25218(12) 0.64113(4) 0.32051(5) 0.1711(6) Uani d 1 . .
O O1 -0.0929(3) 0.45851(15) 0.34993(15) 0.0718(9) Uani d 1 . .
O O2 0.3781(3) 0.52946(16) 0.35646(16) 0.0769(10) Uani d 1 . .
O O3 0.0972(3) 0.63736(13) 0.48639(15) 0.0648(8) Uani d 1 . .
O O4 0.3667(3) 0.76181(15) 0.34725(16) 0.0750(9) Uani d 1 . .
O O5 -0.0766(3) 0.82587(17) 0.36144(15) 0.0791(10) Uani d 1 . .
C C1 0.000000 0.4179(3) 0.250000 0.0591(16) Uani d 1 . .
H H1A 0.054453 0.392019 0.233599 0.071 Uiso calc 0.5 . .
H H1B -0.054451 0.392016 0.266399 0.071 Uiso calc 0.5 . .
C C2 0.0751(4) 0.45651(17) 0.30448(19) 0.0530(11) Uani d 1 . .
C C3 0.0259(4) 0.47716(19) 0.3536(2) 0.0546(11) Uani d 1 . .
C C4 0.0934(4) 0.51343(19) 0.40126(19) 0.0547(11) Uani d 1 . .
H H4 0.058900 0.526575 0.433728 0.066 Uiso calc 1 . .
C C5 0.2123(4) 0.53122(19) 0.40247(19) 0.0524(10) Uani d 1 . .
C C6 0.2612(4) 0.51070(19) 0.3538(2) 0.0543(11) Uani d 1 . .
C C7 0.1937(4) 0.47396(19) 0.3057(2) 0.0558(11) Uani d 1 . .
H H7 0.228494 0.460602 0.273450 0.067 Uiso calc 1 . .
C C8 0.2824(4) 0.57300(19) 0.45434(19) 0.0558(11) Uani d 1 . .
H H8A 0.369258 0.565007 0.461801 0.067 Uiso calc 1 . .
H H8B 0.259341 0.564872 0.493902 0.067 Uiso calc 1 . .
C C28 -0.0278(9) 0.6452(6) 0.2743(5) 0.223(5) Uani d 1 . .
H H28A -0.010730 0.684107 0.295800 0.268 Uiso calc 1 . .
H H28B 0.012448 0.614636 0.304815 0.268 Uiso calc 1 . .
C C27 -0.1638(9) 0.6345(7) 0.2617(6) 0.267(6) Uani d 1 . .
H H27A -0.177889 0.593711 0.244509 0.320 Uiso calc 1 . .
H H27B -0.201915 0.661661 0.226904 0.320 Uiso calc 1 . .
C C9 0.2575(4) 0.63911(18) 0.43615(18) 0.0501(10) Uani d 1 . .
C C10 0.1619(4) 0.66987(19) 0.45168(18) 0.0509(10) Uani d 1 . .
C C11 0.1366(4) 0.72954(19) 0.43243(18) 0.0513(10) Uani d 1 . .
H H11 0.071977 0.749348 0.443211 0.062 Uiso calc 1 . .
C C12 0.2046(4) 0.76038(19) 0.39767(18) 0.0523(11) Uani d 1 . .
C C13 0.3010(4) 0.7291(2) 0.38255(19) 0.0551(11) Uani d 1 . .
C C14 0.3266(4) 0.6697(2) 0.40133(18) 0.0546(11) Uani d 1 . .
H H14 0.391175 0.649902 0.390525 0.065 Uiso calc 1 . .
C C15 0.1745(4) 0.82511(18) 0.37545(19) 0.0565(11) Uani d 1 . .
H H15A 0.141270 0.846205 0.406701 0.068 Uiso calc 1 . .
H H15B 0.249198 0.845675 0.373242 0.068 Uiso calc 1 . .
C C16 0.0844(4) 0.82833(17) 0.3111(2) 0.0530(10) Uani d 1 . .
C C17 -0.0420(4) 0.82739(19) 0.3050(2) 0.0565(11) Uani d 1 . .
C C18 -0.1238(4) 0.82843(18) 0.2447(2) 0.0567(11) Uani d 1 . .
H H18 -0.207327 0.829211 0.241798 0.068 Uiso calc 1 . .
C C19 -0.1486(4) 0.4797(2) 0.3966(3) 0.0786(15) Uani d 1 . .
H H19A -0.147798 0.523234 0.396874 0.094 Uiso calc 1 . .
H H19B -0.104722 0.464842 0.437932 0.094 Uiso calc 1 . .
H H19C -0.231599 0.465546 0.387089 0.094 Uiso calc 1 . .
C C20 0.4421(6) 0.5009(4) 0.3194(4) 0.148(3) Uani d 1 . .
H H20A 0.512091 0.524929 0.317782 0.178 Uiso calc 1 . .
H H20B 0.390682 0.495883 0.276748 0.178 Uiso calc 1 . .
H H20C 0.468504 0.461914 0.337399 0.178 Uiso calc 1 . .
C C21 -0.0040(5) 0.6651(2) 0.5023(3) 0.0757(14) Uani d 1 . .
H H21A -0.037779 0.637836 0.527915 0.091 Uiso calc 1 . .
H H21B -0.065069 0.674761 0.463673 0.091 Uiso calc 1 . .
H H21C 0.022265 0.701684 0.526037 0.091 Uiso calc 1 . .
C C22 0.4686(5) 0.7339(3) 0.3341(3) 0.0963(18) Uani d 1 . .
H H22A 0.523491 0.720849 0.373577 0.116 Uiso calc 1 . .
H H22B 0.509721 0.762276 0.313039 0.116 Uiso calc 1 . .
H H22C 0.442666 0.699473 0.306815 0.116 Uiso calc 1 . .
C C23 -0.1994(5) 0.8196(2) 0.3605(3) 0.0793(15) Uani d 1 . .
H H23A -0.231851 0.782825 0.337763 0.095 Uiso calc 1 . .
H H23B -0.245418 0.853786 0.338201 0.095 Uiso calc 1 . .
C C24 -0.2120(6) 0.8169(3) 0.4281(3) 0.0955(17) Uani d 1 . .
H H24A -0.292125 0.801033 0.427760 0.115 Uiso calc 0.52(2) A 1
H H24B -0.151273 0.789161 0.452704 0.115 Uiso calc 0.52(2) A 1
H H24C -0.195555 0.775644 0.443468 0.115 Uiso calc 0.48(2) A 2
H H24D -0.296359 0.825823 0.427312 0.115 Uiso calc 0.48(2) A 2
C C25A -0.1971(19) 0.8745(7) 0.4588(7) 0.095(4) Uani d 0.52(2) A 1
H H25A -0.232509 0.904572 0.429708 0.114 Uiso calc 0.52(2) A 1
C C25B -0.1269(19) 0.8609(9) 0.4785(8) 0.107(4) Uani d 0.48(2) A 2
H H25B -0.043555 0.857046 0.482016 0.128 Uiso calc 0.48(2) A 2
C C26 -0.1525(7) 0.8967(5) 0.5111(4) 0.143(3) Uani d 1 . .
H H26A -0.113530 0.872088 0.545275 0.171 Uiso calc 0.52(2) A 1
H H26B -0.157274 0.938346 0.517050 0.171 Uiso calc 0.52(2) A 1
H H26C -0.234134 0.903196 0.510285 0.171 Uiso calc 0.48(2) A 2
H H26D -0.091610 0.919371 0.538564 0.171 Uiso calc 0.48(2) A 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C19 . . 117.8(4) ?
C20 O2 C6 . . 119.1(4) ?
C10 O3 C21 . . 118.8(4) ?
C13 O4 C22 . . 117.7(4) ?
C17 O5 C23 . . 119.9(4) ?
C2 C1 C2 2 . 112.0(4) ?
C2 C1 H1A 2 . 109.2 ?
C2 C1 H1A . . 109.2 ?
C2 C1 H1B 2 . 109.2 ?
C2 C1 H1B . . 109.2 ?
H1A C1 H1B . . 107.9 ?
C7 C2 C3 . . 117.8(4) ?
C7 C2 C1 . . 121.1(4) ?
C3 C2 C1 . . 121.1(4) ?
C4 C3 O1 . . 124.2(4) ?
C4 C3 C2 . . 120.5(4) ?
O1 C3 C2 . . 115.3(4) ?
C3 C4 C5 . . 121.9(4) ?
C3 C4 H4 . . 119.1 ?
C5 C4 H4 . . 119.1 ?
C6 C5 C4 . . 117.7(4) ?
C6 C5 C8 . . 121.8(4) ?
C4 C5 C8 . . 120.5(4) ?
O2 C6 C7 . . 123.4(4) ?
O2 C6 C5 . . 116.0(4) ?
C7 C6 C5 . . 120.6(4) ?
C6 C7 C2 . . 121.5(4) ?
C6 C7 H7 . . 119.2 ?
C2 C7 H7 . . 119.2 ?
C5 C8 C9 . . 111.5(3) ?
C5 C8 H8A . . 109.3 ?
C9 C8 H8A . . 109.3 ?
C5 C8 H8B . . 109.3 ?
C9 C8 H8B . . 109.3 ?
H8A C8 H8B . . 108.0 ?
C28 C28 C27 2 . 120.8(13) ?
C28 C28 H28A 2 . 107.1 ?
C27 C28 H28A . . 107.1 ?
C28 C28 H28B 2 . 107.1 ?
C27 C28 H28B . . 107.1 ?
H28A C28 H28B . . 106.8 ?
C28 C27 Br1 . . 125.4(8) ?
C28 C27 H27A . . 106.0 ?
Br1 C27 H27A . . 106.0 ?
C28 C27 H27B . . 106.0 ?
Br1 C27 H27B . . 106.0 ?
H27A C27 H27B . . 106.3 ?
C10 C9 C14 . . 118.2(4) ?
C10 C9 C8 . . 120.8(4) ?
C14 C9 C8 . . 120.9(4) ?
O3 C10 C9 . . 115.6(4) ?
O3 C10 C11 . . 124.0(4) ?
C9 C10 C11 . . 120.4(4) ?
C12 C11 C10 . . 121.9(4) ?
C12 C11 H11 . . 119.1 ?
C10 C11 H11 . . 119.1 ?
C11 C12 C13 . . 117.4(4) ?
C11 C12 C15 . . 121.6(4) ?
C13 C12 C15 . . 121.1(4) ?
C14 C13 O4 . . 123.4(4) ?
C14 C13 C12 . . 121.2(4) ?
O4 C13 C12 . . 115.4(4) ?
C13 C14 C9 . . 121.0(4) ?
C13 C14 H14 . . 119.5 ?
C9 C14 H14 . . 119.5 ?
C16 C15 C12 . . 112.5(3) ?
C16 C15 H15A . . 109.1 ?
C12 C15 H15A . . 109.1 ?
C16 C15 H15B . . 109.1 ?
C12 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.8 ?
C18 C16 C17 2 . 117.6(4) ?
C18 C16 C15 2 . 120.7(4) ?
C17 C16 C15 . . 121.6(4) ?
O5 C17 C18 . . 123.9(4) ?
O5 C17 C16 . . 115.5(4) ?
C18 C17 C16 . . 120.6(4) ?
C16 C18 C17 2 . 121.8(4) ?
C16 C18 H18 2 . 119.1 ?
C17 C18 H18 . . 119.1 ?
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 ?
O5 C23 C24 . . 109.3(5) ?
O5 C23 H23A . . 109.8 ?
C24 C23 H23A . . 109.8 ?
O5 C23 H23B . . 109.8 ?
C24 C23 H23B . . 109.8 ?
H23A C23 H23B . . 108.3 ?
C25A C24 C23 . . 112.8(7) ?
C23 C24 C25B . . 116.7(7) ?
C25A C24 H24A . . 109.0 ?
C23 C24 H24A . . 109.0 ?
C25A C24 H24B . . 109.0 ?
C23 C24 H24B . . 109.0 ?
H24A C24 H24B . . 107.8 ?
C23 C24 H24C . . 108.1 ?
C25B C24 H24C . . 108.1 ?
C23 C24 H24D . . 108.1 ?
C25B C24 H24D . . 108.1 ?
H24C C24 H24D . . 107.3 ?
C26 C25A C24 . . 139.8(17) ?
C26 C25A H25A . . 110.1 ?
C24 C25A H25A . . 110.1 ?
C26 C25B C24 . . 129.8(17) ?
C26 C25B H25B . . 115.1 ?
C24 C25B H25B . . 115.1 ?
C25A C26 H26A . . 120.0 ?
C25A C26 H26B . . 120.0 ?
H26A C26 H26B . . 120.0 ?
C25B C26 H26C . . 120.0 ?
C25B C26 H26D . . 120.0 ?
H26C C26 H26D . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C27 . 1.810(9) ?
O1 C3 . 1.388(5) ?
O1 C19 . 1.397(5) ?
O2 C20 . 1.361(7) ?
O2 C6 . 1.371(5) ?
O3 C10 . 1.374(5) ?
O3 C21 . 1.415(5) ?
O4 C13 . 1.392(5) ?
O4 C22 . 1.397(6) ?
O5 C17 . 1.371(5) ?
O5 C23 . 1.389(6) ?
C1 C2 2 1.522(5) ?
C1 C2 . 1.522(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C7 . 1.389(6) ?
C2 C3 . 1.393(6) ?
C3 C4 . 1.369(6) ?
C4 C5 . 1.394(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.382(6) ?
C5 C8 . 1.508(6) ?
C6 C7 . 1.382(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.517(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C28 C28 2 1.354(17) ?
C28 C27 . 1.510(5) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C9 C10 . 1.387(6) ?
C9 C14 . 1.389(6) ?
C10 C11 . 1.387(6) ?
C11 C12 . 1.382(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.396(6) ?
C12 C15 . 1.516(6) ?
C13 C14 . 1.380(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.498(6) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C18 2 1.387(6) ?
C16 C17 . 1.402(6) ?
C17 C18 . 1.389(6) ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.503(7) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25A . 1.421(15) ?
C24 C25B . 1.585(19) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C24 H24C . 0.9700 ?
C24 H24D . 0.9700 ?
C25A C26 . 1.216(16) ?
C25A H25A . 0.9300 ?
C25B C26 . 1.142(16) ?
C25B H25B . 0.9300 ?
C26 H26A . 0.9300 ?
C26 H26B . 0.9300 ?
C26 H26C . 0.9300 ?
C26 H26D . 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C27 H27A O2 . . 2 0.97 3.059 3.820(10) 136.1 n
C27 H27B O4 . . 2 0.97 3.063 3.990(10) 159.9 n
C28 H28B Cg1 . . . 0.97 3.098 4.015 158.13 n
C28 H28A Cg2 . . . 0.97 3.284 3.859 119.72 n
C19 H19A Br1 . . . 0.96 3.141 3.968(5) 145.3 n
C23 H23A Br1 . . . 0.97 3.147 4.039(5) 153.7 n
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C2 C7 2 . . . -90.9(4) ?
C2 C1 C2 C3 2 . . . 87.0(4) ?
C19 O1 C3 C4 . . . . 2.2(6) ?
C19 O1 C3 C2 . . . . -177.7(4) ?
C7 C2 C3 C4 . . . . 0.0(6) ?
C1 C2 C3 C4 . . . . -177.9(4) ?
C7 C2 C3 O1 . . . . 179.8(4) ?
C1 C2 C3 O1 . . . . 1.9(5) ?
O1 C3 C4 C5 . . . . -179.5(4) ?
C2 C3 C4 C5 . . . . 0.3(6) ?
C3 C4 C5 C6 . . . . -0.3(6) ?
C3 C4 C5 C8 . . . . 177.8(4) ?
C20 O2 C6 C7 . . . . -15.1(8) ?
C20 O2 C6 C5 . . . . 165.5(6) ?
C4 C5 C6 O2 . . . . 179.6(4) ?
C8 C5 C6 O2 . . . . 1.5(6) ?
C4 C5 C6 C7 . . . . 0.1(6) ?
C8 C5 C6 C7 . . . . -178.0(4) ?
O2 C6 C7 C2 . . . . -179.3(4) ?
C5 C6 C7 C2 . . . . 0.1(6) ?
C3 C2 C7 C6 . . . . -0.2(6) ?
C1 C2 C7 C6 . . . . 177.8(4) ?
C6 C5 C8 C9 . . . . 90.6(5) ?
C4 C5 C8 C9 . . . . -87.4(5) ?
C28 C28 C27 Br1 2 . . . -173.1(7) ?
C5 C8 C9 C10 . . . . 89.6(5) ?
C5 C8 C9 C14 . . . . -87.8(4) ?
C21 O3 C10 C9 . . . . -178.1(4) ?
C21 O3 C10 C11 . . . . 2.0(6) ?
C14 C9 C10 O3 . . . . -179.7(3) ?
C8 C9 C10 O3 . . . . 2.8(5) ?
C14 C9 C10 C11 . . . . 0.3(5) ?
C8 C9 C10 C11 . . . . -177.2(3) ?
O3 C10 C11 C12 . . . . 179.8(3) ?
C9 C10 C11 C12 . . . . -0.2(6) ?
C10 C11 C12 C13 . . . . -0.1(5) ?
C10 C11 C12 C15 . . . . 178.5(3) ?
C22 O4 C13 C14 . . . . -4.4(6) ?
C22 O4 C13 C12 . . . . 176.2(4) ?
C11 C12 C13 C14 . . . . 0.3(6) ?
C15 C12 C13 C14 . . . . -178.4(3) ?
C11 C12 C13 O4 . . . . 179.7(3) ?
C15 C12 C13 O4 . . . . 1.0(5) ?
O4 C13 C14 C9 . . . . -179.5(3) ?
C12 C13 C14 C9 . . . . -0.2(6) ?
C10 C9 C14 C13 . . . . -0.1(6) ?
C8 C9 C14 C13 . . . . 177.4(4) ?
C11 C12 C15 C16 . . . . -88.8(5) ?
C13 C12 C15 C16 . . . . 89.8(5) ?
C12 C15 C16 C18 . . . 2 -88.9(5) ?
C12 C15 C16 C17 . . . . 86.9(5) ?
C23 O5 C17 C18 . . . . 5.9(7) ?
C23 O5 C17 C16 . . . . -174.5(4) ?
C18 C16 C17 O5 2 . . . 178.5(4) ?
C15 C16 C17 O5 . . . . 2.6(6) ?
C18 C16 C17 C18 2 . . . -1.9(5) ?
C15 C16 C17 C18 . . . . -177.9(4) ?
O5 C17 C18 C16 . . . 2 -178.3(4) ?
C16 C17 C18 C16 . . . 2 2.2(6) ?
C17 O5 C23 C24 . . . . 177.9(4) ?
O5 C23 C24 C25A . . . . 75.2(11) ?
O5 C23 C24 C25B . . . . 39.7(11) ?
C23 C24 C25A C26 . . . . -142.2(19) ?
C23 C24 C25B C26 . . . . 124.1(18) ?
