#------------------------------------------------------------------------------
#$Date: 2025-05-03 04:47:28 +0300 (Sat, 03 May 2025) $
#$Revision: 299502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/34/2023487.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_2023487
loop_
_publ_author_name
'Vinodh, Mickey'
'Abdeljaber, Nour O.'
'Alipour, Fatemeh H.'
'Al-Azemi, Talal F.'
_publ_section_title
;
 Crystal structures and supramolecular interactions of prism[6]arene-based
 host--guest systems with dihalohexanes
;
_journal_coeditor_code           DX2066
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003767
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C90 H96 O12, 2C6 H12 Cl2'
_chemical_formula_moiety         'C90 H96 O12, 2(C6 H12 Cl2)'
_chemical_formula_sum            'C102 H120 Cl4 O12'
_chemical_formula_weight         1679.77
_chemical_name_systematic
;
Perethoxy-prism[6]arene 1,6-dichlorohexane disolvate
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 106.978(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.722(3)
_cell_length_b                   10.4622(7)
_cell_length_c                   23.8910(16)
_cell_measurement_reflns_used    14258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      3.2
_cell_volume                     9256.8(12)
_computing_cell_refinement
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_reduction
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1122
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31898
_diffrn_reflns_theta_full        24.963
_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_min         3.211
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       Block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0711
_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)+(0.0844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                4016
_reflns_number_total             8092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dx2066.cif
_cod_data_source_block           PS6_HexCl2
_cod_original_cell_volume        9256.9(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023487
_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   0.963
_shelx_estimated_absorpt_t_max   0.989
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
Cl Cl1 0.56472(5) 0.59286(18) 0.29326(8) 0.1364(6) Uani d 1 . .
O O1 0.66007(7) 0.5601(2) 0.46893(11) 0.0558(7) Uani d 1 . .
C C1 0.65386(8) 0.3419(3) 0.44409(15) 0.0384(8) Uani d 1 . .
O O2 0.66298(7) -0.0535(2) 0.28958(11) 0.0579(7) Uani d 1 . .
C C2 0.66023(9) 0.4651(3) 0.42885(15) 0.0415(9) Uani d 1 . .
Cl Cl2 0.75364(4) 0.66424(12) 0.57427(7) 0.1020(5) Uani d 1 . .
O O3 0.68655(7) 0.4117(3) 0.20064(12) 0.0676(8) Uani d 1 . .
C C3 0.66764(10) 0.4906(3) 0.37609(16) 0.0476(9) Uani d 1 . .
H H3 0.672201 0.574234 0.367057 0.057 Uiso calc 1 . .
C C4 0.66830(9) 0.3950(3) 0.33767(16) 0.0472(9) Uani d 1 . .
H H4 0.673150 0.414788 0.302763 0.057 Uiso calc 1 . .
O O5 0.47899(6) 0.4852(2) 0.40860(12) 0.0580(7) Uani d 1 . .
C C5 0.66178(8) 0.2668(3) 0.34972(15) 0.0390(8) Uani d 1 . .
C C6 0.66318(9) 0.1658(3) 0.31055(15) 0.0409(9) Uani d 1 . .
O O6 0.64885(7) 0.0852(3) 0.56017(12) 0.0671(8) Uani d 1 . .
C C7 0.65982(9) 0.0426(3) 0.32739(16) 0.0457(9) Uani d 1 . .
C C10 0.65495(8) 0.2409(3) 0.40455(15) 0.0384(8) Uani d 1 . .
C C9 0.65053(9) 0.1118(3) 0.41814(16) 0.0461(9) Uani d 1 . .
H H9 0.645875 0.091879 0.453179 0.055 Uiso calc 1 . .
C C8 0.65293(10) 0.0156(3) 0.38086(17) 0.0504(10) Uani d 1 . .
H H8 0.649992 -0.068679 0.390899 0.061 Uiso calc 1 . .
C C12 0.64242(9) 0.2576(3) 0.20262(15) 0.0430(9) Uani d 1 . .
C C11 0.67070(9) 0.1915(3) 0.25260(15) 0.0472(9) Uani d 1 . .
H H11A 0.676156 0.109986 0.237826 0.057 Uiso calc 1 . .
H H11B 0.692539 0.242525 0.261022 0.057 Uiso calc 1 . .
C C13 0.65262(9) 0.3629(4) 0.17603(16) 0.0490(10) Uani d 1 . .
C C15 0.59554(10) 0.3656(4) 0.10091(17) 0.0534(10) Uani d 1 . .
H H15 0.580666 0.402366 0.066958 0.064 Uiso calc 1 . .
C C14 0.62879(10) 0.4144(4) 0.12512(17) 0.0565(11) Uani d 1 . .
H H14 0.636150 0.484363 0.107480 0.068 Uiso calc 1 . .
C C16 0.58271(9) 0.2596(3) 0.12598(15) 0.0426(9) Uani d 1 . .
C C17 0.54758(9) 0.2068(3) 0.10158(15) 0.0450(9) Uani d 1 . .
C C18 0.53695(9) 0.1050(3) 0.12930(17) 0.0476(9) Uani d 1 . .
C C20 0.59445(10) 0.1009(4) 0.20321(16) 0.0519(10) Uani d 1 . .
H H20 0.609824 0.062348 0.236216 0.062 Uiso calc 1 . .
C C19 0.56058(10) 0.0530(4) 0.18043(18) 0.0579(11) Uani d 1 . .
H H19 0.552971 -0.014967 0.198969 0.069 Uiso calc 1 . .
C C21 0.60705(9) 0.2069(3) 0.17852(15) 0.0419(9) Uani d 1 . .
C C22 0.52281(9) 0.2503(4) 0.04232(15) 0.0493(10) Uani d 1 . .
H H22A 0.535923 0.311378 0.025730 0.059 Uiso calc 1 . .
H H22B 0.517556 0.176867 0.016425 0.059 Uiso calc 1 . .
C C24 0.51238(10) 0.4320(3) 0.43228(15) 0.0459(9) Uani d 1 . .
C C23 0.51300(9) 0.3112(3) 0.45722(15) 0.0440(9) Uani d 1 . .
C C27 0.57991(9) 0.3132(3) 0.48233(14) 0.0395(8) Uani d 1 . .
C C26 0.57686(10) 0.4357(3) 0.45583(15) 0.0449(9) Uani d 1 . .
H H26 0.597767 0.477681 0.454480 0.054 Uiso calc 1 . .
C C25 0.54456(10) 0.4935(3) 0.43243(16) 0.0468(9) Uani d 1 . .
H H25 0.543728 0.574720 0.416301 0.056 Uiso calc 1 . .
C C30 0.58361(10) 0.0823(4) 0.54138(17) 0.0537(10) Uani d 1 . .
H H30 0.585058 0.007079 0.562668 0.064 Uiso calc 1 . .
C C29 0.61525(10) 0.1394(4) 0.53691(16) 0.0485(9) Uani d 1 . .
C C28 0.61390(9) 0.2544(3) 0.50677(15) 0.0416(9) Uani d 1 . .
C C40 0.70105(12) 0.4994(5) 0.1687(2) 0.0822(15) Uani d 1 . .
H H40A 0.686704 0.576914 0.161429 0.099 Uiso calc 1 . .
H H40B 0.700923 0.462680 0.131394 0.099 Uiso calc 1 . .
O O4 0.50337(7) 0.0539(2) 0.10384(13) 0.0658(8) Uani d 1 . .
C C38A 0.4882(2) -0.0298(11) 0.1382(4) 0.091(3) Uani d 0.823(19) A 1
H H38A 0.492301 0.005154 0.177188 0.109 Uiso calc 0.823(19) A 1
H H38B 0.499786 -0.112834 0.141696 0.109 Uiso calc 0.823(19) A 1
C C39A 0.4488(3) -0.0440(16) 0.1097(7) 0.154(6) Uani d 0.823(19) A 1
H H39A 0.438738 -0.099904 0.132620 0.231 Uiso calc 0.823(19) A 1
H H39B 0.437433 0.038211 0.106636 0.231 Uiso calc 0.823(19) A 1
H H39C 0.444898 -0.079474 0.071236 0.231 Uiso calc 0.823(19) A 1
C C38B 0.4787(7) 0.041(4) 0.1381(13) 0.074(8) Uani d 0.177(19) A 2
H H38C 0.461905 0.111628 0.131336 0.089 Uiso calc 0.177(19) A 2
H H38D 0.491575 0.036377 0.179484 0.089 Uiso calc 0.177(19) A 2
C C39B 0.4593(12) -0.082(3) 0.118(3) 0.091(12) Uani d 0.177(19) A 2
H H39D 0.442150 -0.097576 0.138746 0.136 Uiso calc 0.177(19) A 2
H H39E 0.446972 -0.076001 0.076526 0.136 Uiso calc 0.177(19) A 2
H H39F 0.476442 -0.150743 0.124349 0.136 Uiso calc 0.177(19) A 2
C C37 0.65758(16) -0.2586(4) 0.2485(2) 0.1072(19) Uani d 1 . .
H H37A 0.650488 -0.345044 0.252785 0.161 Uiso calc 1 . .
H H37B 0.682274 -0.257160 0.247908 0.161 Uiso calc 1 . .
H H37C 0.642414 -0.223880 0.212443 0.161 Uiso calc 1 . .
C C36 0.65381(14) -0.1801(4) 0.29858(19) 0.0790(14) Uani d 1 . .
H H36A 0.629178 -0.184071 0.300598 0.095 Uiso calc 1 . .
H H36B 0.669731 -0.212431 0.335087 0.095 Uiso calc 1 . .
C C35 0.64472(17) 0.7641(4) 0.4955(2) 0.108(2) Uani d 1 . .
H H35A 0.643353 0.853238 0.485541 0.161 Uiso calc 1 . .
H H35B 0.663125 0.751231 0.531924 0.161 Uiso calc 1 . .
H H35C 0.621878 0.736144 0.499213 0.161 Uiso calc 1 . .
C C34 0.65372(12) 0.6891(3) 0.44855(19) 0.0677(12) Uani d 1 . .
H H34A 0.633875 0.692308 0.412696 0.081 Uiso calc 1 . .
H H34B 0.675091 0.723778 0.440774 0.081 Uiso calc 1 . .
C C33 0.64855(9) 0.3169(3) 0.50395(14) 0.0401(9) Uani d 1 . .
H H33A 0.668445 0.263923 0.525957 0.048 Uiso calc 1 . .
H H33B 0.650637 0.398196 0.524205 0.048 Uiso calc 1 . .
C C32 0.54691(9) 0.2518(3) 0.48389(15) 0.0431(9) Uani d 1 . .
C C31 0.55082(10) 0.1343(3) 0.51531(16) 0.0503(10) Uani d 1 . .
H H31 0.530230 0.092106 0.517997 0.060 Uiso calc 1 . .
C C42 0.47697(10) 0.6130(4) 0.38585(18) 0.0582(11) Uani d 1 . .
H H42A 0.487362 0.616032 0.353526 0.070 Uiso calc 1 . .
H H42B 0.490389 0.671011 0.416073 0.070 Uiso calc 1 . .
C C41 0.73890(14) 0.5289(6) 0.2042(2) 0.121(2) Uani d 1 . .
H H41A 0.749934 0.584029 0.182258 0.182 Uiso calc 1 . .
H H41B 0.752453 0.450936 0.213341 0.182 Uiso calc 1 . .
H H41C 0.738602 0.570720 0.239849 0.182 Uiso calc 1 . .
C C43 0.43802(11) 0.6519(4) 0.3653(2) 0.0727(13) Uani d 1 . .
H H43A 0.436186 0.737654 0.350444 0.109 Uiso calc 1 . .
H H43B 0.427902 0.647991 0.397504 0.109 Uiso calc 1 . .
H H43C 0.425036 0.595007 0.334930 0.109 Uiso calc 1 . .
C C46 0.56990(18) 0.4348(6) 0.2688(3) 0.146(3) Uani d 1 . .
H H46A 0.561218 0.433492 0.226397 0.175 Uiso calc 1 . .
H H46B 0.595433 0.414268 0.280079 0.175 Uiso calc 1 . .
C C45 0.69531(13) -0.0236(6) 0.6281(2) 0.112(2) Uani d 1 . .
H H45A 0.700078 -0.088174 0.657956 0.168 Uiso calc 1 . .
H H45B 0.708396 0.052689 0.643610 0.168 Uiso calc 1 . .
H H45C 0.702857 -0.053650 0.595564 0.168 Uiso calc 1 . .
C C44 0.65571(13) 0.0049(5) 0.60819(19) 0.0855(15) Uani d 1 . .
H H44A 0.642098 -0.073782 0.597683 0.103 Uiso calc 1 . .
H H44B 0.648476 0.045697 0.639444 0.103 Uiso calc 1 . .
C C47 0.55092(19) 0.3345(5) 0.2916(3) 0.142(2) Uani d 1 . .
H H47A 0.561860 0.329454 0.333579 0.171 Uiso calc 1 . .
H H47B 0.555356 0.253517 0.275156 0.171 Uiso calc 1 . .
C C48 0.51000(19) 0.3486(6) 0.2801(2) 0.134(2) Uani d 1 . .
H H48A 0.501464 0.279013 0.299374 0.161 Uiso calc 1 . .
H H48B 0.505258 0.427828 0.297572 0.161 Uiso calc 1 . .
C C49 0.75588(12) 0.5492(4) 0.5202(2) 0.0775(13) Uani d 1 . .
H H49A 0.737641 0.569163 0.483734 0.093 Uiso calc 1 . .
H H49B 0.779309 0.554796 0.513270 0.093 Uiso calc 1 . .
C C50 0.75018(11) 0.4155(4) 0.5381(2) 0.0656(12) Uani d 1 . .
H H50A 0.726613 0.409246 0.544408 0.079 Uiso calc 1 . .
H H50B 0.768259 0.395474 0.574659 0.079 Uiso calc 1 . .
C C51 0.75267(11) 0.3188(3) 0.4914(2) 0.0637(11) Uani d 1 . .
H H51A 0.734467 0.338918 0.454969 0.076 Uiso calc 1 . .
H H51B 0.776137 0.326242 0.484808 0.076 Uiso calc 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 C34 . . 118.5(3) ?
C2 C1 C10 . . 118.3(3) ?
C2 C1 C33 . . 119.4(3) ?
C10 C1 C33 . . 122.1(3) ?
C7 O2 C36 . . 120.8(3) ?
C1 C2 O1 . . 116.8(3) ?
C1 C2 C3 . . 121.0(3) ?
O1 C2 C3 . . 122.1(3) ?
C13 O3 C40 . . 119.5(3) ?
C4 C3 C2 . . 121.1(3) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 121.4(3) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C24 O5 C42 . . 118.4(3) ?
C4 C5 C6 . . 121.9(3) ?
C4 C5 C10 . . 117.2(3) ?
C6 C5 C10 . . 120.8(3) ?
C7 C6 C5 . . 118.8(3) ?
C7 C6 C11 . . 119.7(3) ?
C5 C6 C11 . . 121.5(3) ?
C29 O6 C44 . . 121.0(3) ?
C6 C7 O2 . . 117.3(3) ?
C6 C7 C8 . . 121.0(3) ?
O2 C7 C8 . . 121.6(3) ?
C9 C10 C1 . . 121.9(3) ?
C9 C10 C5 . . 117.2(3) ?
C1 C10 C5 . . 120.9(3) ?
C8 C9 C10 . . 121.3(3) ?
C8 C9 H9 . . 119.4 ?
C10 C9 H9 . . 119.4 ?
C9 C8 C7 . . 120.8(3) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C13 C12 C21 . . 118.7(3) ?
C13 C12 C11 . . 118.8(3) ?
C21 C12 C11 . . 122.2(3) ?
C6 C11 C12 . . 120.5(3) ?
C6 C11 H11A . . 107.2 ?
C12 C11 H11A . . 107.2 ?
C6 C11 H11B . . 107.2 ?
C12 C11 H11B . . 107.2 ?
H11A C11 H11B . . 106.8 ?
O3 C13 C12 . . 117.7(3) ?
O3 C13 C14 . . 122.3(3) ?
C12 C13 C14 . . 120.0(3) ?
C14 C15 C16 . . 121.6(3) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C14 C13 . . 122.1(4) ?
C15 C14 H14 . . 119.0 ?
C13 C14 H14 . . 119.0 ?
C15 C16 C17 . . 122.7(3) ?
C15 C16 C21 . . 116.5(3) ?
C17 C16 C21 . . 120.7(3) ?
C18 C17 C16 . . 119.1(3) ?
C18 C17 C22 . . 118.7(3) ?
C16 C17 C22 . . 121.9(3) ?
O4 C18 C17 . . 117.7(3) ?
O4 C18 C19 . . 121.8(3) ?
C17 C18 C19 . . 120.4(3) ?
C19 C20 C21 . . 122.3(3) ?
C19 C20 H20 . . 118.9 ?
C21 C20 H20 . . 118.9 ?
C20 C19 C18 . . 120.8(4) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C20 C21 C12 . . 122.3(3) ?
C20 C21 C16 . . 116.6(3) ?
C12 C21 C16 . . 121.1(3) ?
C23 C22 C17 2_655 . 116.3(3) ?
C23 C22 H22A 2_655 . 108.2 ?
C17 C22 H22A . . 108.2 ?
C23 C22 H22B 2_655 . 108.2 ?
C17 C22 H22B . . 108.2 ?
H22A C22 H22B . . 107.4 ?
O5 C24 C23 . . 116.2(3) ?
O5 C24 C25 . . 123.1(3) ?
C23 C24 C25 . . 120.7(3) ?
C24 C23 C32 . . 119.0(3) ?
C24 C23 C22 . 2_655 118.6(3) ?
C32 C23 C22 . 2_655 122.4(3) ?
C28 C27 C26 . . 121.5(3) ?
C28 C27 C32 . . 121.4(3) ?
C26 C27 C32 . . 117.1(3) ?
C25 C26 C27 . . 122.3(3) ?
C25 C26 H26 . . 118.9 ?
C27 C26 H26 . . 118.9 ?
C26 C25 C24 . . 120.6(4) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C31 C30 C29 . . 121.3(4) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
O6 C29 C28 . . 116.9(3) ?
O6 C29 C30 . . 122.6(3) ?
C28 C29 C30 . . 120.5(3) ?
C29 C28 C27 . . 118.6(3) ?
C29 C28 C33 . . 119.8(3) ?
C27 C28 C33 . . 121.6(3) ?
O3 C40 C41 . . 107.9(4) ?
O3 C40 H40A . . 110.1 ?
C41 C40 H40A . . 110.1 ?
O3 C40 H40B . . 110.1 ?
C41 C40 H40B . . 110.1 ?
H40A C40 H40B . . 108.4 ?
C18 O4 C38B . . 119.2(12) ?
C18 O4 C38A . . 118.5(4) ?
O4 C38A C39A . . 109.6(8) ?
O4 C38A H38A . . 109.8 ?
C39A C38A H38A . . 109.8 ?
O4 C38A H38B . . 109.8 ?
C39A C38A H38B . . 109.8 ?
H38A C38A H38B . . 108.2 ?
C38A C39A H39A . . 109.5 ?
C38A C39A H39B . . 109.5 ?
H39A C39A H39B . . 109.5 ?
C38A C39A H39C . . 109.5 ?
H39A C39A H39C . . 109.5 ?
H39B C39A H39C . . 109.5 ?
O4 C38B C39B . . 105(2) ?
O4 C38B H38C . . 110.8 ?
C39B C38B H38C . . 110.8 ?
O4 C38B H38D . . 110.8 ?
C39B C38B H38D . . 110.8 ?
H38C C38B H38D . . 108.9 ?
C38B C39B H39D . . 109.5 ?
C38B C39B H39E . . 109.5 ?
H39D C39B H39E . . 109.5 ?
C38B C39B H39F . . 109.5 ?
H39D C39B H39F . . 109.5 ?
H39E C39B H39F . . 109.5 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
O2 C36 C37 . . 107.9(4) ?
O2 C36 H36A . . 110.1 ?
C37 C36 H36A . . 110.1 ?
O2 C36 H36B . . 110.1 ?
C37 C36 H36B . . 110.1 ?
H36A C36 H36B . . 108.4 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
O1 C34 C35 . . 107.2(3) ?
O1 C34 H34A . . 110.3 ?
C35 C34 H34A . . 110.3 ?
O1 C34 H34B . . 110.3 ?
C35 C34 H34B . . 110.3 ?
H34A C34 H34B . . 108.5 ?
C28 C33 C1 . . 118.7(3) ?
C28 C33 H33A . . 107.6 ?
C1 C33 H33A . . 107.6 ?
C28 C33 H33B . . 107.6 ?
C1 C33 H33B . . 107.6 ?
H33A C33 H33B . . 107.1 ?
C23 C32 C31 . . 123.6(3) ?
C23 C32 C27 . . 120.2(3) ?
C31 C32 C27 . . 116.1(3) ?
C30 C31 C32 . . 122.0(3) ?
C30 C31 H31 . . 119.0 ?
C32 C31 H31 . . 119.0 ?
O5 C42 C43 . . 108.4(3) ?
O5 C42 H42A . . 110.0 ?
C43 C42 H42A . . 110.0 ?
O5 C42 H42B . . 110.0 ?
C43 C42 H42B . . 110.0 ?
H42A C42 H42B . . 108.4 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C47 C46 Cl1 . . 115.0(5) ?
C47 C46 H46A . . 108.5 ?
Cl1 C46 H46A . . 108.5 ?
C47 C46 H46B . . 108.5 ?
Cl1 C46 H46B . . 108.5 ?
H46A C46 H46B . . 107.5 ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
O6 C44 C45 . . 108.4(4) ?
O6 C44 H44A . . 110.0 ?
C45 C44 H44A . . 110.0 ?
O6 C44 H44B . . 110.0 ?
C45 C44 H44B . . 110.0 ?
H44A C44 H44B . . 108.4 ?
C46 C47 C48 . . 117.8(6) ?
C46 C47 H47A . . 107.9 ?
C48 C47 H47A . . 107.9 ?
C46 C47 H47B . . 107.9 ?
C48 C47 H47B . . 107.9 ?
H47A C47 H47B . . 107.2 ?
C48 C48 C47 2_655 . 114.3(8) ?
C48 C48 H48A 2_655 . 108.7 ?
C47 C48 H48A . . 108.7 ?
C48 C48 H48B 2_655 . 108.7 ?
C47 C48 H48B . . 108.7 ?
H48A C48 H48B . . 107.6 ?
C50 C49 Cl2 . . 112.3(3) ?
C50 C49 H49A . . 109.1 ?
Cl2 C49 H49A . . 109.1 ?
C50 C49 H49B . . 109.1 ?
Cl2 C49 H49B . . 109.1 ?
H49A C49 H49B . . 107.9 ?
C49 C50 C51 . . 111.4(4) ?
C49 C50 H50A . . 109.4 ?
C51 C50 H50A . . 109.4 ?
C49 C50 H50B . . 109.4 ?
C51 C50 H50B . . 109.4 ?
H50A C50 H50B . . 108.0 ?
C51 C51 C50 7_656 . 112.7(5) ?
C51 C51 H51A 7_656 . 109.1 ?
C50 C51 H51A . . 109.1 ?
C51 C51 H51B 7_656 . 109.1 ?
C50 C51 H51B . . 109.1 ?
H51A C51 H51B . . 107.8 ?
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
Cl1 C46 . 1.784(6) ?
O1 C2 . 1.382(4) ?
O1 C34 . 1.431(4) ?
C1 C2 . 1.381(4) ?
C1 C10 . 1.426(5) ?
C1 C33 . 1.526(4) ?
O2 C7 . 1.381(4) ?
O2 C36 . 1.404(4) ?
C2 C3 . 1.398(5) ?
Cl2 C49 . 1.787(5) ?
O3 C13 . 1.371(4) ?
O3 C40 . 1.410(5) ?
C3 C4 . 1.363(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.410(4) ?
C4 H4 . 0.9300 ?
O5 C24 . 1.369(4) ?
O5 C42 . 1.436(4) ?
C5 C6 . 1.423(5) ?
C5 C10 . 1.436(4) ?
C6 C7 . 1.368(5) ?
C6 C11 . 1.520(5) ?
O6 C29 . 1.379(4) ?
O6 C44 . 1.384(5) ?
C7 C8 . 1.407(5) ?
C10 C9 . 1.411(5) ?
C9 C8 . 1.365(5) ?
C9 H9 . 0.9300 ?
C8 H8 . 0.9300 ?
C12 C13 . 1.386(5) ?
C12 C21 . 1.424(5) ?
C12 C11 . 1.529(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C13 C14 . 1.402(5) ?
C15 C14 . 1.348(5) ?
C15 C16 . 1.417(5) ?
C15 H15 . 0.9300 ?
C14 H14 . 0.9300 ?
C16 C17 . 1.426(5) ?
C16 C21 . 1.441(5) ?
C17 C18 . 1.379(5) ?
C17 C22 . 1.529(5) ?
C18 O4 . 1.373(4) ?
C18 C19 . 1.404(5) ?
C20 C19 . 1.361(5) ?
C20 C21 . 1.408(5) ?
C20 H20 . 0.9300 ?
C19 H19 . 0.9300 ?
C22 C23 2_655 1.529(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C24 C23 . 1.395(5) ?
C24 C25 . 1.402(5) ?
C23 C32 . 1.424(5) ?
C27 C28 . 1.416(5) ?
C27 C26 . 1.418(5) ?
C27 C32 . 1.440(5) ?
C26 C25 . 1.354(5) ?
C26 H26 . 0.9300 ?
C25 H25 . 0.9300 ?
C30 C31 . 1.354(5) ?
C30 C29 . 1.395(5) ?
C30 H30 . 0.9300 ?
C29 C28 . 1.395(5) ?
C28 C33 . 1.512(4) ?
C40 C41 . 1.495(6) ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
O4 C38B . 1.435(17) ?
O4 C38A . 1.439(7) ?
C38A C39A . 1.483(11) ?
C38A H38A . 0.9700 ?
C38A H38B . 0.9700 ?
C39A H39A . 0.9600 ?
C39A H39B . 0.9600 ?
C39A H39C . 0.9600 ?
C38B C39B . 1.492(19) ?
C38B H38C . 0.9700 ?
C38B H38D . 0.9700 ?
C39B H39D . 0.9600 ?
C39B H39E . 0.9600 ?
C39B H39F . 0.9600 ?
C37 C36 . 1.494(6) ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C35 C34 . 1.491(6) ?
C35 H35A . 0.9600 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C32 C31 . 1.425(5) ?
C31 H31 . 0.9300 ?
C42 C43 . 1.500(5) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
C46 C47 . 1.473(6) ?
C46 H46A . 0.9700 ?
C46 H46B . 0.9700 ?
C45 C44 . 1.497(6) ?
C45 H45A . 0.9600 ?
C45 H45B . 0.9600 ?
C45 H45C . 0.9600 ?
C44 H44A . 0.9700 ?
C44 H44B . 0.9700 ?
C47 C48 . 1.534(7) ?
C47 H47A . 0.9700 ?
C47 H47B . 0.9700 ?
C48 C48 2_655 1.419(11) ?
C48 H48A . 0.9700 ?
C48 H48B . 0.9700 ?
C49 C50 . 1.498(5) ?
C49 H49A . 0.9700 ?
C49 H49B . 0.9700 ?
C50 C51 . 1.529(6) ?
C50 H50A . 0.9700 ?
C50 H50B . 0.9700 ?
C51 C51 7_656 1.526(7) ?
C51 H51A . 0.9700 ?
C51 H51B . 0.9700 ?
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
C10 C1 C2 O1 . . . . -178.0(3) ?
C33 C1 C2 O1 . . . . -2.3(5) ?
C10 C1 C2 C3 . . . . -0.1(5) ?
C33 C1 C2 C3 . . . . 175.6(3) ?
C34 O1 C2 C1 . . . . -158.2(3) ?
C34 O1 C2 C3 . . . . 23.9(5) ?
C1 C2 C3 C4 . . . . 1.0(5) ?
O1 C2 C3 C4 . . . . 178.8(3) ?
C2 C3 C4 C5 . . . . -0.4(5) ?
C3 C4 C5 C6 . . . . -178.6(3) ?
C3 C4 C5 C10 . . . . -0.9(5) ?
C4 C5 C6 C7 . . . . 174.2(3) ?
C10 C5 C6 C7 . . . . -3.5(5) ?
C4 C5 C6 C11 . . . . -1.9(5) ?
C10 C5 C6 C11 . . . . -179.5(3) ?
C5 C6 C7 O2 . . . . -177.0(3) ?
C11 C6 C7 O2 . . . . -1.0(5) ?
C5 C6 C7 C8 . . . . 3.8(5) ?
C11 C6 C7 C8 . . . . 179.9(3) ?
C36 O2 C7 C6 . . . . -169.0(4) ?
C36 O2 C7 C8 . . . . 10.2(5) ?
C2 C1 C10 C9 . . . . 176.8(3) ?
C33 C1 C10 C9 . . . . 1.2(5) ?
C2 C1 C10 C5 . . . . -1.2(5) ?
C33 C1 C10 C5 . . . . -176.9(3) ?
C4 C5 C10 C9 . . . . -176.4(3) ?
C6 C5 C10 C9 . . . . 1.3(5) ?
C4 C5 C10 C1 . . . . 1.7(5) ?
C6 C5 C10 C1 . . . . 179.4(3) ?
C1 C10 C9 C8 . . . . -177.6(3) ?
C5 C10 C9 C8 . . . . 0.5(5) ?
C10 C9 C8 C7 . . . . -0.2(5) ?
C6 C7 C8 C9 . . . . -2.0(5) ?
O2 C7 C8 C9 . . . . 178.8(3) ?
C7 C6 C11 C12 . . . . 113.3(4) ?
C5 C6 C11 C12 . . . . -70.7(4) ?
C13 C12 C11 C6 . . . . 128.5(4) ?
C21 C12 C11 C6 . . . . -58.1(5) ?
C40 O3 C13 C12 . . . . 166.1(4) ?
C40 O3 C13 C14 . . . . -12.6(6) ?
C21 C12 C13 O3 . . . . 178.7(3) ?
C11 C12 C13 O3 . . . . -7.6(5) ?
C21 C12 C13 C14 . . . . -2.5(5) ?
C11 C12 C13 C14 . . . . 171.2(3) ?
C16 C15 C14 C13 . . . . 0.4(6) ?
O3 C13 C14 C15 . . . . 179.6(4) ?
C12 C13 C14 C15 . . . . 0.9(6) ?
C14 C15 C16 C17 . . . . 179.5(4) ?
C14 C15 C16 C21 . . . . -0.1(6) ?
C15 C16 C17 C18 . . . . -178.8(3) ?
C21 C16 C17 C18 . . . . 0.7(5) ?
C15 C16 C17 C22 . . . . 7.6(5) ?
C21 C16 C17 C22 . . . . -172.8(3) ?
C16 C17 C18 O4 . . . . -178.2(3) ?
C22 C17 C18 O4 . . . . -4.5(5) ?
C16 C17 C18 C19 . . . . -0.8(5) ?
C22 C17 C18 C19 . . . . 172.9(3) ?
C21 C20 C19 C18 . . . . 2.6(6) ?
O4 C18 C19 C20 . . . . 176.5(4) ?
C17 C18 C19 C20 . . . . -0.8(6) ?
C19 C20 C21 C12 . . . . 179.5(4) ?
C19 C20 C21 C16 . . . . -2.6(6) ?
C13 C12 C21 C20 . . . . -179.4(3) ?
C11 C12 C21 C20 . . . . 7.2(5) ?
C13 C12 C21 C16 . . . . 2.8(5) ?
C11 C12 C21 C16 . . . . -170.6(3) ?
C15 C16 C21 C20 . . . . -179.5(3) ?
C17 C16 C21 C20 . . . . 1.0(5) ?
C15 C16 C21 C12 . . . . -1.6(5) ?
C17 C16 C21 C12 . . . . 178.9(3) ?
C18 C17 C22 C23 . . . 2_655 68.2(5) ?
C16 C17 C22 C23 . . . 2_655 -118.3(4) ?
C42 O5 C24 C23 . . . . 175.9(3) ?
C42 O5 C24 C25 . . . . -3.6(5) ?
O5 C24 C23 C32 . . . . -178.5(3) ?
C25 C24 C23 C32 . . . . 1.1(5) ?
O5 C24 C23 C22 . . . 2_655 -1.6(5) ?
C25 C24 C23 C22 . . . 2_655 178.0(3) ?
C28 C27 C26 C25 . . . . -179.8(3) ?
C32 C27 C26 C25 . . . . -0.4(5) ?
C27 C26 C25 C24 . . . . -1.6(6) ?
O5 C24 C25 C26 . . . . -179.2(3) ?
C23 C24 C25 C26 . . . . 1.3(5) ?
C44 O6 C29 C28 . . . . 154.1(4) ?
C44 O6 C29 C30 . . . . -27.5(6) ?
C31 C30 C29 O6 . . . . -176.3(4) ?
C31 C30 C29 C28 . . . . 2.0(6) ?
O6 C29 C28 C27 . . . . -179.9(3) ?
C30 C29 C28 C27 . . . . 1.7(5) ?
O6 C29 C28 C33 . . . . -3.5(5) ?
C30 C29 C28 C33 . . . . 178.1(3) ?
C26 C27 C28 C29 . . . . 174.1(3) ?
C32 C27 C28 C29 . . . . -5.2(5) ?
C26 C27 C28 C33 . . . . -2.2(5) ?
C32 C27 C28 C33 . . . . 178.5(3) ?
C13 O3 C40 C41 . . . . -176.1(4) ?
C17 C18 O4 C38B . . . . -127(2) ?
C19 C18 O4 C38B . . . . 56(2) ?
C17 C18 O4 C38A . . . . -165.0(7) ?
C19 C18 O4 C38A . . . . 17.6(8) ?
C18 O4 C38A C39A . . . . 163.8(12) ?
C18 O4 C38B C39B . . . . -143(3) ?
C7 O2 C36 C37 . . . . 176.0(4) ?
C2 O1 C34 C35 . . . . 164.4(4) ?
C29 C28 C33 C1 . . . . 121.5(4) ?
C27 C28 C33 C1 . . . . -62.1(4) ?
C2 C1 C33 C28 . . . . 122.4(3) ?
C10 C1 C33 C28 . . . . -62.0(4) ?
C24 C23 C32 C31 . . . . 174.0(3) ?
C22 C23 C32 C31 2_655 . . . -2.8(5) ?
C24 C23 C32 C27 . . . . -3.2(5) ?
C22 C23 C32 C27 2_655 . . . -179.9(3) ?
C28 C27 C32 C23 . . . . -177.9(3) ?
C26 C27 C32 C23 . . . . 2.8(5) ?
C28 C27 C32 C31 . . . . 4.8(5) ?
C26 C27 C32 C31 . . . . -174.5(3) ?
C29 C30 C31 C32 . . . . -2.3(6) ?
C23 C32 C31 C30 . . . . -178.3(3) ?
C27 C32 C31 C30 . . . . -1.0(5) ?
C24 O5 C42 C43 . . . . -177.2(3) ?
C29 O6 C44 C45 . . . . -172.2(4) ?
Cl1 C46 C47 C48 . . . . 57.0(9) ?
C46 C47 C48 C48 . . . 2_655 61.7(7) ?
Cl2 C49 C50 C51 . . . . -179.3(3) ?
C49 C50 C51 C51 . . . 7_656 179.4(4) ?
