#------------------------------------------------------------------------------
#$Date: 2024-06-29 04:12:15 +0300 (Sat, 29 Jun 2024) $
#$Revision: 292654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248913.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_7248913
loop_
_publ_author_name
'Vinodh, Mickey'
'Alshammari, Anwar A.'
'Al-Azemi, Talal F.'
_publ_section_title
;
 Influence of halogen--halogen interactions in the self-assembly of
 pillar[5]arene-based supramolecular polymers
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              20553
_journal_page_last               20560
_journal_paper_doi               10.1039/D4RA03769C
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C53 H66 Cl4 O10'
_chemical_formula_weight         1004.85
_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_method           SHELXL-2017/1
_audit_update_record
;
2024-03-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.681(2)
_cell_angle_beta                 98.012(2)
_cell_angle_gamma                109.405(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2873(3)
_cell_length_b                   12.1713(4)
_cell_length_c                   22.7710(8)
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.30
_cell_measurement_theta_min      3.86
_cell_volume                     2657.77(15)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24970
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.617
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_min         3.858
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0717
_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)+(0.1070P)²+1.9540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6770
_reflns_number_total             9182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03769c2.cif
_cod_data_source_block           DPM5_BuCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2657.76(15)
_cod_database_code               7248913
_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   0.577
_shelx_estimated_absorpt_t_max   0.708
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
Cl2 Cl 0.6862(2) 0.4988(2) 0.74305(9) 0.1649(7) Uani 1 1 d . . . . .
O2 O 0.6616(2) 0.8931(2) 0.74134(11) 0.0664(6) Uani 1 1 d . . . . .
C2 C 0.3288(3) 0.8545(2) 0.83223(14) 0.0524(7) Uani 1 1 d . . . . .
Cl1 Cl 0.04551(17) 0.52217(16) 0.74924(8) 0.1381(6) Uani 1 1 d . . . . .
O1 O 0.2191(2) 0.8378(2) 0.86381(11) 0.0712(6) Uani 1 1 d . . . . .
C1 C 0.4482(3) 0.8386(2) 0.86287(13) 0.0507(7) Uani 1 1 d . . . . .
O3 O 0.1409(2) 0.81429(19) 0.64015(11) 0.0675(6) Uani 1 1 d . . . . .
C3 C 0.3237(3) 0.8839(2) 0.77351(13) 0.0501(7) Uani 1 1 d . . . . .
H3 H 0.243557 0.894587 0.754022 0.060 Uiso 1 1 calc R U . . .
Cl3 Cl -0.3027(3) 0.9946(2) 0.53894(16) 0.2388(15) Uani 1 1 d . . . . .
O4 O 0.4957(2) 0.6035(2) 0.56693(12) 0.0777(7) Uani 1 1 d . . . . .
C4 C 0.4353(3) 0.8976(2) 0.74323(13) 0.0455(6) Uani 1 1 d . . . . .
Cl4A Cl -0.1196(3) 0.1853(2) 0.98243(13) 0.1110(10) Uani 0.615(5) 1 d D U P A 1
C52A C -0.1719(19) 0.0361(11) 0.9928(6) 0.135(3) Uani 0.615(5) 1 d D U P A 1
H52A H -0.243432 0.014246 1.018242 0.162 Uiso 0.615(5) 1 calc R U P A 1
H52B H -0.207605 -0.009097 0.955080 0.162 Uiso 0.615(5) 1 calc R U P A 1
C53A C -0.0275(12) 0.0152(9) 1.0248(5) 0.119(2) Uani 0.615(5) 1 d D U P A 1
H53A H 0.036861 0.085700 1.046548 0.143 Uiso 0.615(5) 1 calc R U P A 1
H53B H -0.048370 -0.047508 1.051664 0.143 Uiso 0.615(5) 1 calc R U P A 1
Cl4B Cl -0.2080(7) 0.1066(7) 0.9565(3) 0.162(2) Uani 0.385(5) 1 d D U P A 2
C52B C -0.167(3) 0.0253(18) 1.0168(9) 0.120(3) Uani 0.385(5) 1 d D U P A 2
H52C H -0.114143 0.073928 1.052010 0.144 Uiso 0.385(5) 1 calc R U P A 2
H52D H -0.247433 -0.036072 1.026664 0.144 Uiso 0.385(5) 1 calc R U P A 2
C53B C -0.0684(17) -0.0240(13) 0.9777(9) 0.113(3) Uani 0.385(5) 1 d D U P A 2
H53C H -0.101592 -0.108533 0.972394 0.136 Uiso 0.385(5) 1 calc R U P A 2
H53D H -0.060297 0.009832 0.939498 0.136 Uiso 0.385(5) 1 calc R U P A 2
C5 C 0.5540(3) 0.8808(2) 0.77370(14) 0.0489(6) Uani 1 1 d . . . . .
O5 O -0.0399(2) 0.3911(2) 0.57400(11) 0.0682(6) Uani 1 1 d . . . . .
C6 C 0.5601(3) 0.8540(2) 0.83243(14) 0.0538(7) Uani 1 1 d . . . . .
H6 H 0.641499 0.845907 0.852207 0.065 Uiso 1 1 calc R U . . .
O6 O 0.3588(2) 0.1844(2) 0.63623(12) 0.0739(7) Uani 1 1 d . . . . .
C7 C 0.4257(3) 0.9250(2) 0.67851(13) 0.0520(7) Uani 1 1 d . . . . .
H7A H 0.517494 0.970697 0.670191 0.062 Uiso 1 1 calc R U . . .
H7B H 0.365207 0.971206 0.670453 0.062 Uiso 1 1 calc R U . . .
O7 O -0.0810(2) 0.1463(2) 0.74457(10) 0.0625(6) Uani 1 1 d . . . . .
C8 C 0.3691(3) 0.8144(2) 0.63825(12) 0.0445(6) Uani 1 1 d . . . . .
O8 O 0.4476(3) 0.2329(2) 0.86924(11) 0.0767(7) Uani 1 1 d . . . . .
C9 C 0.2262(3) 0.7592(2) 0.62073(13) 0.0480(6) Uani 1 1 d . . . . .
O9 O 0.0798(2) 0.4219(2) 0.93145(12) 0.0761(7) Uani 1 1 d . . . . .
C10 C 0.1770(3) 0.6558(2) 0.58568(12) 0.0497(7) Uani 1 1 d . . . . .
H10 H 0.081549 0.620892 0.573646 0.060 Uiso 1 1 calc R U . . .
O10 O 0.6325(2) 0.6732(2) 0.92244(11) 0.0672(6) Uani 1 1 d . . . . .
C11 C 0.2674(3) 0.6033(2) 0.56816(11) 0.0462(6) Uani 1 1 d . . . . .
C12 C 0.4095(3) 0.6588(3) 0.58534(13) 0.0502(7) Uani 1 1 d . . . . .
C13 C 0.4583(3) 0.7628(2) 0.61911(13) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.553997 0.799552 0.629373 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2118(3) 0.4884(2) 0.53127(12) 0.0519(7) Uani 1 1 d . . . . .
H14A H 0.278855 0.485667 0.505739 0.062 Uiso 1 1 calc R U . . .
H14B H 0.126012 0.484255 0.506010 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2616(3) 0.2379(2) 0.61968(13) 0.0509(7) Uani 1 1 d . . . . .
C18 C 0.1358(3) 0.1932(2) 0.64190(12) 0.0456(6) Uani 1 1 d . . . . .
C17 C 0.0350(3) 0.2434(2) 0.62598(12) 0.0498(6) Uani 1 1 d . . . . .
H17 H -0.050497 0.213179 0.639428 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0577(3) 0.3380(3) 0.59033(12) 0.0494(6) Uani 1 1 d . . . . .
C15 C 0.1838(3) 0.3835(2) 0.56898(11) 0.0465(6) Uani 1 1 d . . . . .
C20 C 0.2840(3) 0.3316(2) 0.58378(13) 0.0510(7) Uani 1 1 d . . . . .
H20 H 0.368388 0.360332 0.569313 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1104(3) 0.0947(2) 0.68373(13) 0.0502(7) Uani 1 1 d . . . . .
H21A H 0.013083 0.045556 0.675782 0.060 Uiso 1 1 calc R U . . .
H21B H 0.166429 0.047143 0.676477 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1464(3) 0.1406(2) 0.74823(12) 0.0455(6) Uani 1 1 d . . . . .
C23 C 0.0492(3) 0.1679(2) 0.77716(13) 0.0479(6) Uani 1 1 d . . . . .
C26 C 0.3160(3) 0.2077(2) 0.83721(13) 0.0523(7) Uani 1 1 d . . . . .
C25 C 0.2185(3) 0.2353(2) 0.86603(12) 0.0501(7) Uani 1 1 d . . . . .
C24 C 0.0860(3) 0.2142(2) 0.83553(13) 0.0517(7) Uani 1 1 d . . . . .
H24 H 0.019933 0.231262 0.854487 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2171(3) 0.4873(3) 0.92956(13) 0.0551(7) Uani 1 1 d . . . . .
C29 C 0.3088(3) 0.4246(3) 0.92814(12) 0.0512(7) Uani 1 1 d . . . . .
C28 C 0.2587(4) 0.2930(3) 0.92854(13) 0.0589(8) Uani 1 1 d . . . . .
H28A H 0.178590 0.267264 0.949304 0.071 Uiso 1 1 calc R U . . .
H28B H 0.331826 0.268693 0.949952 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2788(3) 0.1605(2) 0.77893(13) 0.0503(7) Uani 1 1 d . . . . .
H27 H 0.344254 0.141979 0.760201 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4535(4) 0.8009(3) 0.92596(14) 0.0586(8) Uani 1 1 d . . . . .
H35A H 0.548373 0.833288 0.946554 0.070 Uiso 1 1 calc R U . . .
H35B H 0.395171 0.831515 0.946548 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4474(3) 0.4865(3) 0.92598(12) 0.0529(7) Uani 1 1 d . . . . .
H34 H 0.509755 0.446161 0.925066 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4961(3) 0.6075(3) 0.92512(12) 0.0515(7) Uani 1 1 d . . . . .
C32 C 0.4043(3) 0.6697(3) 0.92772(12) 0.0519(7) Uani 1 1 d . . . . .
C31 C 0.2658(3) 0.6078(3) 0.92987(13) 0.0557(7) Uani 1 1 d . . . . .
H31 H 0.203791 0.648141 0.931584 0.067 Uiso 1 1 calc R U . . .
C40 C -0.1688(4) 0.3476(4) 0.5955(2) 0.0914(14) Uani 1 1 d . . . . .
H40A H -0.212040 0.266107 0.583656 0.137 Uiso 1 1 calc R U . . .
H40B H -0.228680 0.389319 0.579271 0.137 Uiso 1 1 calc R U . . .
H40C H -0.153265 0.357950 0.638032 0.137 Uiso 1 1 calc R U . . .
C39 C 0.6400(4) 0.6534(4) 0.5870(2) 0.0965(14) Uani 1 1 d . . . . .
H39A H 0.674705 0.729105 0.571698 0.145 Uiso 1 1 calc R U . . .
H39B H 0.687182 0.604228 0.573291 0.145 Uiso 1 1 calc R U . . .
H39C H 0.656399 0.660821 0.629628 0.145 Uiso 1 1 calc R U . . .
C38 C -0.0044(4) 0.7540(4) 0.6300(2) 0.0860(12) Uani 1 1 d . . . . .
H38A H -0.037284 0.744515 0.588090 0.129 Uiso 1 1 calc R U . . .
H38B H -0.050900 0.797797 0.649009 0.129 Uiso 1 1 calc R U . . .
H38C H -0.023673 0.678673 0.646145 0.129 Uiso 1 1 calc R U . . .
C37 C 0.7813(4) 0.8706(4) 0.7693(2) 0.0837(12) Uani 1 1 d . . . . .
H37A H 0.823321 0.923657 0.803616 0.126 Uiso 1 1 calc R U . . .
H37B H 0.846952 0.881011 0.742016 0.126 Uiso 1 1 calc R U . . .
H37C H 0.754699 0.791833 0.781371 0.126 Uiso 1 1 calc R U . . .
C36 C 0.0917(4) 0.8417(5) 0.8328(2) 0.0939(13) Uani 1 1 d . . . . .
H36A H 0.103913 0.919563 0.821067 0.141 Uiso 1 1 calc R U . . .
H36B H 0.021429 0.819532 0.858251 0.141 Uiso 1 1 calc R U . . .
H36C H 0.063479 0.788793 0.798194 0.141 Uiso 1 1 calc R U . . .
C45 C 0.7282(4) 0.6139(4) 0.91690(17) 0.0752(10) Uani 1 1 d . . . . .
H45A H 0.734088 0.568794 0.950847 0.113 Uiso 1 1 calc R U . . .
H45B H 0.818427 0.669734 0.914628 0.113 Uiso 1 1 calc R U . . .
H45C H 0.696768 0.562958 0.881480 0.113 Uiso 1 1 calc R U . . .
C44 C -0.0215(4) 0.4758(4) 0.9175(2) 0.0952(13) Uani 1 1 d . . . . .
H44A H -0.004950 0.539105 0.946301 0.143 Uiso 1 1 calc R U . . .
H44B H -0.112551 0.419806 0.918105 0.143 Uiso 1 1 calc R U . . .
H44C H -0.015999 0.505248 0.878696 0.143 Uiso 1 1 calc R U . . .
C43 C 0.5421(5) 0.1923(5) 0.8467(3) 0.1135(18) Uani 1 1 d . . . . .
H43A H 0.500433 0.109962 0.836611 0.170 Uiso 1 1 calc R U . . .
H43B H 0.623553 0.206517 0.875957 0.170 Uiso 1 1 calc R U . . .
H43C H 0.568128 0.232079 0.811722 0.170 Uiso 1 1 calc R U . . .
C42 C -0.1797(4) 0.1808(4) 0.77056(19) 0.0800(11) Uani 1 1 d . . . . .
H42A H -0.198185 0.140162 0.806004 0.120 Uiso 1 1 calc R U . . .
H42B H -0.264580 0.162203 0.742949 0.120 Uiso 1 1 calc R U . . .
H42C H -0.143228 0.263346 0.780378 0.120 Uiso 1 1 calc R U . . .
C41 C 0.4846(4) 0.2226(4) 0.6118(3) 0.1025(16) Uani 1 1 d . . . . .
H41A H 0.463636 0.216553 0.569244 0.154 Uiso 1 1 calc R U . . .
H41B H 0.539802 0.174780 0.624441 0.154 Uiso 1 1 calc R U . . .
H41C H 0.535689 0.302388 0.625251 0.154 Uiso 1 1 calc R U . . .
C50 C -0.1686(8) 1.0403(5) 0.4958(3) 0.153(3) Uani 1 1 d . . . . .
H50A H -0.206799 1.022045 0.454051 0.183 Uiso 1 1 calc R U . . .
H50B H -0.122712 1.124093 0.501956 0.183 Uiso 1 1 calc R U . . .
C49 C 0.5172(10) 0.4532(8) 0.7403(6) 0.232(5) Uani 1 1 d D . . . .
H49A H 0.476275 0.414428 0.701314 0.279 Uiso 1 1 calc R U . . .
H49B H 0.493911 0.394342 0.769035 0.279 Uiso 1 1 calc R U . . .
C48 C 0.4496(7) 0.5350(6) 0.7505(3) 0.134(2) Uani 1 1 d D . . . .
H48A H 0.475311 0.596042 0.723020 0.160 Uiso 1 1 calc R U . . .
H48B H 0.485865 0.570971 0.790341 0.160 Uiso 1 1 calc R U . . .
C47 C 0.2951(10) 0.4887(7) 0.7445(4) 0.170(3) Uani 1 1 d D . . . .
H47A H 0.258371 0.455115 0.704293 0.204 Uiso 1 1 calc R U . . .
H47B H 0.268967 0.426149 0.771142 0.204 Uiso 1 1 calc R U . . .
C46 C 0.2316(9) 0.5693(8) 0.7564(5) 0.201(4) Uani 1 1 d D . . . .
H46A H 0.260576 0.632392 0.730249 0.241 Uiso 1 1 calc R U . . .
H46B H 0.268837 0.601961 0.796704 0.241 Uiso 1 1 calc R U . . .
C51 C -0.0634(8) 0.9782(5) 0.5136(2) 0.140(3) Uani 1 1 d . . . . .
H51A H -0.037686 0.986764 0.556471 0.168 Uiso 1 1 calc R U . . .
H51B H -0.107790 0.895517 0.502491 0.168 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C5 O2 C37 117.9(3) . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C1 115.9(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 O1 C36 117.7(3) . . ?
C6 C1 C2 117.5(3) . . ?
C6 C1 C35 121.0(3) . . ?
C2 C1 C35 121.5(3) . . ?
C9 O3 C38 117.7(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C12 O4 C39 117.7(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C7 121.4(3) . . ?
C53A C52A Cl4A 104.1(10) . . ?
C53A C52A H52A 110.9 . . ?
Cl4A C52A H52A 110.9 . . ?
C53A C52A H52B 110.9 . . ?
Cl4A C52A H52B 110.9 . . ?
H52A C52A H52B 108.9 . . ?
C53A C53A C52A 102.6(13) 2_557 . ?
C53A C53A H53A 111.2 2_557 . ?
C52A C53A H53A 111.2 . . ?
C53A C53A H53B 111.2 2_557 . ?
C52A C53A H53B 111.2 . . ?
H53A C53A H53B 109.2 . . ?
C53B C52B Cl4B 91.5(11) . . ?
C53B C52B H52C 113.4 . . ?
Cl4B C52B H52C 113.4 . . ?
C53B C52B H52D 113.4 . . ?
Cl4B C52B H52D 113.4 . . ?
H52C C52B H52D 110.7 . . ?
C53B C53B C52B 96.6(18) 2_557 . ?
C53B C53B H53C 112.4 2_557 . ?
C52B C53B H53C 112.4 . . ?
C53B C53B H53D 112.4 2_557 . ?
C52B C53B H53D 112.4 . . ?
H53C C53B H53D 110.0 . . ?
C6 C5 O2 123.6(3) . . ?
C6 C5 C4 120.6(3) . . ?
O2 C5 C4 115.8(3) . . ?
C16 O5 C40 117.9(2) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C19 O6 C41 117.8(3) . . ?
C4 C7 C8 111.2(2) . . ?
C4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C23 O7 C42 118.1(3) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 C7 120.6(3) . . ?
C9 C8 C7 121.6(2) . . ?
C26 O8 C43 118.8(3) . . ?
O3 C9 C10 123.7(3) . . ?
O3 C9 C8 116.0(2) . . ?
C10 C9 C8 120.4(3) . . ?
C30 O9 C44 117.9(3) . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C33 O10 C45 118.1(3) . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 121.1(3) . . ?
C13 C12 O4 123.3(3) . . ?
C13 C12 C11 120.4(3) . . ?
O4 C12 C11 116.3(3) . . ?
C12 C13 C8 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C11 C14 C15 112.7(2) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O6 C19 C20 123.7(3) . . ?
O6 C19 C18 116.1(3) . . ?
C20 C19 C18 120.3(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C21 120.2(3) . . ?
C19 C18 C21 121.7(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O5 C16 C15 116.5(2) . . ?
O5 C16 C17 123.4(3) . . ?
C15 C16 C17 120.1(3) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 120.9(3) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C20 C19 121.6(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C18 111.6(2) . . ?
C22 C21 H21A 109.3 . . ?
C18 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C18 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.6(3) . . ?
C27 C22 C21 120.4(2) . . ?
C23 C22 C21 121.0(3) . . ?
O7 C23 C24 123.7(3) . . ?
O7 C23 C22 116.2(3) . . ?
C24 C23 C22 120.1(3) . . ?
O8 C26 C27 123.8(3) . . ?
O8 C26 C25 116.2(3) . . ?
C27 C26 C25 120.0(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 C28 120.3(3) . . ?
C26 C25 C28 121.0(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
O9 C30 C31 123.6(3) . . ?
O9 C30 C29 116.0(3) . . ?
C31 C30 C29 120.3(3) . . ?
C34 C29 C30 118.0(3) . . ?
C34 C29 C28 120.5(3) . . ?
C30 C29 C28 121.4(3) . . ?
C29 C28 C25 111.9(2) . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C22 C27 C26 121.3(3) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C32 C35 C1 111.7(2) . . ?
C32 C35 H35A 109.3 . . ?
C1 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
C1 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C29 C34 C33 121.7(3) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
O10 C33 C34 124.1(3) . . ?
O10 C33 C32 116.0(3) . . ?
C34 C33 C32 119.9(3) . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 C35 120.4(3) . . ?
C33 C32 C35 121.2(3) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C51 C50 Cl3 109.2(4) . . ?
C51 C50 H50A 109.8 . . ?
Cl3 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
Cl3 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C48 C49 Cl2 119.4(7) . . ?
C48 C49 H49A 107.5 . . ?
Cl2 C49 H49A 107.5 . . ?
C48 C49 H49B 107.5 . . ?
Cl2 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C49 C48 C47 116.7(7) . . ?
C49 C48 H48A 108.1 . . ?
C47 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C47 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C46 C47 C48 115.8(7) . . ?
C46 C47 H47A 108.3 . . ?
C48 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
C48 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C46 Cl1 119.0(7) . . ?
C47 C46 H46A 107.6 . . ?
Cl1 C46 H46A 107.6 . . ?
C47 C46 H46B 107.6 . . ?
Cl1 C46 H46B 107.6 . . ?
H46A C46 H46B 107.0 . . ?
C51 C51 C50 113.9(7) 2_576 . ?
C51 C51 H51A 108.8 2_576 . ?
C50 C51 H51A 108.8 . . ?
C51 C51 H51B 108.8 2_576 . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
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
Cl2 C49 1.632(9) . ?
O2 C5 1.382(4) . ?
O2 C37 1.417(4) . ?
C2 O1 1.381(4) . ?
C2 C3 1.387(4) . ?
C2 C1 1.398(4) . ?
Cl1 C46 1.789(9) . ?
O1 C36 1.415(5) . ?
C1 C6 1.387(4) . ?
C1 C35 1.513(4) . ?
O3 C9 1.381(3) . ?
O3 C38 1.413(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
Cl3 C50 1.749(7) . ?
O4 C12 1.381(3) . ?
O4 C39 1.409(5) . ?
C4 C5 1.396(4) . ?
C4 C7 1.512(4) . ?
Cl4A C52A 1.744(12) . ?
C52A C53A 1.66(2) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C53A C53A 1.43(2) 2_557 ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
Cl4B C52B 1.787(15) . ?
C52B C53B 1.68(3) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C53B C53B 1.55(3) 2_557 ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C5 C6 1.378(4) . ?
O5 C16 1.377(3) . ?
O5 C40 1.413(4) . ?
C6 H6 0.9300 . ?
O6 C19 1.378(3) . ?
O6 C41 1.416(4) . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7 C23 1.378(3) . ?
O7 C42 1.415(4) . ?
C8 C13 1.383(4) . ?
C8 C9 1.395(4) . ?
O8 C26 1.379(4) . ?
O8 C43 1.381(5) . ?
C9 C10 1.385(4) . ?
O9 C30 1.379(4) . ?
O9 C44 1.408(5) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
O10 C33 1.376(4) . ?
O10 C45 1.418(4) . ?
C11 C12 1.387(4) . ?
C11 C14 1.515(4) . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C19 C20 1.387(4) . ?
C19 C18 1.396(4) . ?
C18 C17 1.379(4) . ?
C18 C21 1.517(4) . ?
C17 C16 1.391(4) . ?
C17 H17 0.9300 . ?
C16 C15 1.390(4) . ?
C15 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.383(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.388(4) . ?
C26 C27 1.390(4) . ?
C26 C25 1.397(4) . ?
C25 C24 1.381(4) . ?
C25 C28 1.520(4) . ?
C24 H24 0.9300 . ?
C30 C31 1.383(4) . ?
C30 C29 1.400(4) . ?
C29 C34 1.382(4) . ?
C29 C28 1.511(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 H27 0.9300 . ?
C35 C32 1.509(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 C33 1.391(4) . ?
C34 H34 0.9300 . ?
C33 C32 1.399(4) . ?
C32 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C50 C51 1.529(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C49 C48 1.424(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 C47 1.484(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 C46 1.389(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C51 C51 1.463(13) 2_576 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 O1 C36 5.2(5) . . . . ?
C1 C2 O1 C36 -173.9(3) . . . . ?
O1 C2 C1 C6 179.6(2) . . . . ?
C3 C2 C1 C6 0.4(4) . . . . ?
O1 C2 C1 C35 2.2(4) . . . . ?
C3 C2 C1 C35 -177.0(3) . . . . ?
O1 C2 C3 C4 -178.7(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C7 177.6(2) . . . . ?
Cl4A C52A C53A C53A -92.8(11) . . . 2_557 ?
Cl4B C52B C53B C53B 122.0(16) . . . 2_557 ?
C37 O2 C5 C6 3.5(4) . . . . ?
C37 O2 C5 C4 -176.6(3) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C7 C4 C5 C6 -178.9(2) . . . . ?
C3 C4 C5 O2 178.7(2) . . . . ?
C7 C4 C5 O2 1.2(4) . . . . ?
O2 C5 C6 C1 -177.8(3) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
C35 C1 C6 C5 175.7(3) . . . . ?
C3 C4 C7 C8 -89.3(3) . . . . ?
C5 C4 C7 C8 88.2(3) . . . . ?
C4 C7 C8 C13 -90.3(3) . . . . ?
C4 C7 C8 C9 87.7(3) . . . . ?
C38 O3 C9 C10 8.4(5) . . . . ?
C38 O3 C9 C8 -171.9(3) . . . . ?
C13 C8 C9 O3 -179.2(2) . . . . ?
C7 C8 C9 O3 2.8(4) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C7 C8 C9 C10 -177.6(3) . . . . ?
O3 C9 C10 C11 -179.0(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C9 C10 C11 C14 178.3(2) . . . . ?
C39 O4 C12 C13 3.9(5) . . . . ?
C39 O4 C12 C11 -175.8(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C14 C11 C12 C13 -179.7(3) . . . . ?
C10 C11 C12 O4 -180.0(3) . . . . ?
C14 C11 C12 O4 0.0(4) . . . . ?
O4 C12 C13 C8 -178.2(3) . . . . ?
C11 C12 C13 C8 1.5(4) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C7 C8 C13 C12 176.2(3) . . . . ?
C10 C11 C14 C15 -89.9(3) . . . . ?
C12 C11 C14 C15 90.1(3) . . . . ?
C41 O6 C19 C20 -4.4(5) . . . . ?
C41 O6 C19 C18 176.4(3) . . . . ?
O6 C19 C18 C17 -179.4(3) . . . . ?
C20 C19 C18 C17 1.4(4) . . . . ?
O6 C19 C18 C21 2.3(4) . . . . ?
C20 C19 C18 C21 -176.9(3) . . . . ?
C19 C18 C17 C16 -1.9(4) . . . . ?
C21 C18 C17 C16 176.4(3) . . . . ?
C40 O5 C16 C15 -179.4(3) . . . . ?
C40 O5 C16 C17 0.9(5) . . . . ?
C18 C17 C16 O5 -179.4(3) . . . . ?
C18 C17 C16 C15 1.0(4) . . . . ?
O5 C16 C15 C20 -179.2(3) . . . . ?
C17 C16 C15 C20 0.5(4) . . . . ?
O5 C16 C15 C14 1.8(4) . . . . ?
C17 C16 C15 C14 -178.5(3) . . . . ?
C11 C14 C15 C20 -93.5(3) . . . . ?
C11 C14 C15 C16 85.5(3) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
C14 C15 C20 C19 178.1(3) . . . . ?
O6 C19 C20 C15 -179.1(3) . . . . ?
C18 C19 C20 C15 0.0(4) . . . . ?
C17 C18 C21 C22 -84.8(3) . . . . ?
C19 C18 C21 C22 93.5(3) . . . . ?
C18 C21 C22 C27 -91.5(3) . . . . ?
C18 C21 C22 C23 86.0(3) . . . . ?
C42 O7 C23 C24 4.7(4) . . . . ?
C42 O7 C23 C22 -175.3(3) . . . . ?
C27 C22 C23 O7 -179.9(2) . . . . ?
C21 C22 C23 O7 2.5(4) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C21 C22 C23 C24 -177.5(2) . . . . ?
C43 O8 C26 C27 -11.2(5) . . . . ?
C43 O8 C26 C25 170.6(4) . . . . ?
O8 C26 C25 C24 178.6(3) . . . . ?
C27 C26 C25 C24 0.3(4) . . . . ?
O8 C26 C25 C28 1.6(4) . . . . ?
C27 C26 C25 C28 -176.6(3) . . . . ?
C26 C25 C24 C23 -0.9(4) . . . . ?
C28 C25 C24 C23 176.1(3) . . . . ?
O7 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C44 O9 C30 C31 17.1(5) . . . . ?
C44 O9 C30 C29 -163.9(3) . . . . ?
O9 C30 C29 C34 179.7(3) . . . . ?
C31 C30 C29 C34 -1.2(4) . . . . ?
O9 C30 C29 C28 0.1(4) . . . . ?
C31 C30 C29 C28 179.2(3) . . . . ?
C34 C29 C28 C25 -87.3(3) . . . . ?
C30 C29 C28 C25 92.3(3) . . . . ?
C24 C25 C28 C29 -86.1(3) . . . . ?
C26 C25 C28 C29 90.8(3) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C21 C22 C27 C26 177.0(3) . . . . ?
O8 C26 C27 C22 -177.8(3) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C6 C1 C35 C32 -87.8(3) . . . . ?
C2 C1 C35 C32 89.5(3) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
C28 C29 C34 C33 179.5(3) . . . . ?
C45 O10 C33 C34 3.6(4) . . . . ?
C45 O10 C33 C32 -177.1(3) . . . . ?
C29 C34 C33 O10 -179.4(3) . . . . ?
C29 C34 C33 C32 1.3(4) . . . . ?
O10 C33 C32 C31 179.4(2) . . . . ?
C34 C33 C32 C31 -1.3(4) . . . . ?
O10 C33 C32 C35 1.6(4) . . . . ?
C34 C33 C32 C35 -179.1(3) . . . . ?
C1 C35 C32 C31 -91.5(3) . . . . ?
C1 C35 C32 C33 86.3(3) . . . . ?
C33 C32 C31 C30 0.0(4) . . . . ?
C35 C32 C31 C30 177.8(3) . . . . ?
O9 C30 C31 C32 -179.8(3) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
Cl2 C49 C48 C47 177.2(7) . . . . ?
C49 C48 C47 C46 178.2(9) . . . . ?
C48 C47 C46 Cl1 179.1(6) . . . . ?
Cl3 C50 C51 C51 -171.8(5) . . . 2_576 ?
