#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:07:00 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565848.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_1565848
loop_
_publ_author_name
'Kim, Seulgi'
'Jung, Jong Hwa'
'Lee, Shim Sung'
'Park, In-Hyeok'
_publ_section_title
;
 Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali
 metal complexes: a molecular baseball glove for caesium(I)
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              43
_journal_page_last               48
_journal_paper_doi               10.1107/S2052252521010563
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C52 H54 Cs2 O11, C H Cl3'
_chemical_formula_sum            'C53 H55 Cl3 Cs2 O11'
_chemical_formula_weight         1240.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 117.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.166(5)
_cell_length_b                   31.338(12)
_cell_length_c                   14.278(5)
_cell_measurement_reflns_used    8228
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.53
_cell_volume                     5236(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    "'Bruker SHELXTL"
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.300
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.7722
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.282
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+11.0749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9013
_reflns_number_total             12632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yc5035.cif
_cod_data_source_block           3
_cod_original_cell_volume        5236(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565848
_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   0.519
_shelx_estimated_absorpt_t_max   0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cs1 Cs 0.15507(3) 0.62805(2) 0.48679(2) 0.05370(11) Uani 1 1 d . . . . .
Cs2 Cs 0.38371(2) 0.69645(2) 0.83966(2) 0.03858(9) Uani 1 1 d . . . . .
O1 O 0.3238(2) 0.73456(8) 0.6244(2) 0.0335(6) Uani 1 1 d . . . . .
H1A H 0.390356 0.707328 0.588591 0.10(2) Uiso 1 1 d R . . . .
O2 O 0.4262(3) 0.69054(9) 0.5539(2) 0.0364(7) Uani 1 1 d . . . . .
O3 O 0.3343(3) 0.57705(9) 0.6826(2) 0.0364(7) Uani 1 1 d . . . . .
O4 O 0.2177(3) 0.62292(9) 0.7311(2) 0.0336(6) Uani 1 1 d . . . . .
H4B H 0.279(5) 0.6025(18) 0.718(4) 0.066(16) Uiso 1 1 d . . . . .
O5 O 0.3159(2) 0.58535(10) 0.4101(2) 0.0382(7) Uani 1 1 d . . . . .
O6 O 0.0861(3) 0.56847(11) 0.2689(3) 0.0490(8) Uani 1 1 d . . . . .
O7 O -0.0180(3) 0.53427(12) 0.3847(3) 0.0549(9) Uani 1 1 d . . . . .
O8 O -0.0982(4) 0.60380(13) 0.4565(4) 0.0750(12) Uani 1 1 d . . . . .
O9 O -0.0763(3) 0.67078(13) 0.3372(3) 0.0651(11) Uani 1 1 d . . . . .
O10 O 0.0334(2) 0.70478(9) 0.5407(2) 0.0324(6) Uani 1 1 d . . . . .
O1W O 0.4976(3) 0.64083(11) 0.7365(3) 0.0478(8) Uani 1 1 d . . . . .
H1WA H 0.491406 0.653952 0.688187 0.046(16) Uiso 1 1 d R . . . .
H1WB H 0.453740 0.620537 0.714470 0.07(2) Uiso 1 1 d R . . . .
C1 C 0.3395(3) 0.77658(12) 0.6207(3) 0.0293(8) Uani 1 1 d . . . . .
C2 C 0.2470(4) 0.80437(13) 0.5982(3) 0.0311(8) Uani 1 1 d . . . . .
C3 C 0.2609(4) 0.84757(13) 0.5878(3) 0.0364(9) Uani 1 1 d . . . . .
H3A H 0.199436 0.865912 0.571235 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3636(4) 0.86391(13) 0.6014(4) 0.0400(10) Uani 1 1 d . . . . .
H4A H 0.371071 0.893021 0.593531 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4560(4) 0.83699(14) 0.6270(3) 0.0385(10) Uani 1 1 d . . . . .
H5A H 0.525768 0.848123 0.637090 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4449(4) 0.79345(13) 0.6376(3) 0.0312(9) Uani 1 1 d . . . . .
C7 C 0.5007(4) 0.70855(13) 0.5267(3) 0.0317(9) Uani 1 1 d . . . . .
C8 C 0.5619(3) 0.74568(13) 0.5773(3) 0.0332(9) Uani 1 1 d . . . . .
C9 C 0.6359(4) 0.76420(14) 0.5440(4) 0.0393(10) Uani 1 1 d . . . . .
H9A H 0.675696 0.788774 0.577126 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6512(4) 0.74674(15) 0.4624(4) 0.0439(11) Uani 1 1 d . . . . .
H10A H 0.698289 0.760129 0.438841 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5964(4) 0.70959(14) 0.4167(4) 0.0403(10) Uani 1 1 d . . . . .
H11A H 0.609103 0.697191 0.363873 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5219(4) 0.68998(13) 0.4479(3) 0.0353(9) Uani 1 1 d . . . . .
C13 C 0.3640(4) 0.53801(12) 0.7248(3) 0.0321(9) Uani 1 1 d . . . . .
C14 C 0.3895(4) 0.50688(13) 0.6678(3) 0.0338(9) Uani 1 1 d . . . . .
C15 C 0.4212(4) 0.46642(14) 0.7108(4) 0.0404(10) Uani 1 1 d . . . . .
H15A H 0.440440 0.445840 0.674728 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4247(4) 0.45617(14) 0.8065(4) 0.0426(11) Uani 1 1 d . . . . .
H16A H 0.443765 0.428650 0.833300 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3998(4) 0.48688(14) 0.8620(3) 0.0393(10) Uani 1 1 d . . . . .
H17A H 0.402541 0.479829 0.926353 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3706(3) 0.52813(13) 0.8236(3) 0.0330(9) Uani 1 1 d . . . . .
C19 C 0.1716(4) 0.60485(12) 0.7887(3) 0.0299(8) Uani 1 1 d . . . . .
C20 C 0.2309(4) 0.57383(12) 0.8643(3) 0.0318(9) Uani 1 1 d . . . . .
C21 C 0.1782(4) 0.55622(14) 0.9208(3) 0.0410(10) Uani 1 1 d . . . . .
H21A H 0.216569 0.535337 0.971017 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0706(4) 0.56896(14) 0.9044(4) 0.0429(11) Uani 1 1 d . . . . .
H22A H 0.036369 0.556288 0.941742 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0144(4) 0.60084(14) 0.8315(4) 0.0396(10) Uani 1 1 d . . . . .
H23A H -0.056806 0.610246 0.821557 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0637(4) 0.61886(12) 0.7731(3) 0.0318(9) Uani 1 1 d . . . . .
C25 C 0.4310(4) 0.58186(13) 0.4836(3) 0.0327(9) Uani 1 1 d . . . . .
C26 C 0.5077(4) 0.61232(13) 0.4820(3) 0.0343(9) Uani 1 1 d . . . . .
C27 C 0.6211(4) 0.60905(14) 0.5573(4) 0.0382(10) Uani 1 1 d . . . . .
H27A H 0.674649 0.628238 0.556553 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6554(4) 0.57728(14) 0.6338(4) 0.0406(10) Uani 1 1 d . . . . .
H28A H 0.731656 0.575206 0.683802 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5769(4) 0.54910(13) 0.6353(3) 0.0375(10) Uani 1 1 d . . . . .
H29A H 0.600301 0.528673 0.688407 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4633(4) 0.55020(12) 0.5599(3) 0.0335(9) Uani 1 1 d . . . . .
C31 C 0.0738(3) 0.72093(12) 0.6425(3) 0.0278(8) Uani 1 1 d . . . . .
C32 C 0.0639(3) 0.69638(12) 0.7190(3) 0.0296(8) Uani 1 1 d . . . . .
C33 C 0.1102(4) 0.71280(13) 0.8205(3) 0.0345(9) Uani 1 1 d . . . . .
H33A H 0.091300 0.699001 0.872095 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1630(4) 0.75232(13) 0.8445(3) 0.0377(10) Uani 1 1 d . . . . .
H34A H 0.174805 0.766593 0.909754 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1710(4) 0.77594(13) 0.7661(3) 0.0342(9) Uani 1 1 d . . . . .
H35A H 0.194395 0.805914 0.779843 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1260(3) 0.76079(13) 0.6636(3) 0.0304(8) Uani 1 1 d . . . . .
C37 C 0.4662(4) 0.64814(14) 0.4015(3) 0.0384(10) Uani 1 1 d . . . . .
H37A H 0.482236 0.640857 0.343575 0.046 Uiso 1 1 calc R U . . .
H37B H 0.384030 0.651028 0.373401 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3778(4) 0.51780(14) 0.5605(3) 0.0382(10) Uani 1 1 d . . . . .
H38A H 0.301406 0.528727 0.517452 0.046 Uiso 1 1 calc R U . . .
H38B H 0.385711 0.491758 0.527639 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3525(4) 0.56186(13) 0.8900(3) 0.0347(9) Uani 1 1 d . . . . .
H39A H 0.391119 0.587593 0.885824 0.042 Uiso 1 1 calc R U . . .
H39B H 0.390479 0.552332 0.962733 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0034(4) 0.65352(13) 0.6930(3) 0.0351(9) Uani 1 1 d . . . . .
H40A H -0.072653 0.657263 0.686614 0.042 Uiso 1 1 calc R U . . .
H40B H -0.005136 0.644148 0.624993 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1321(4) 0.78634(14) 0.5767(3) 0.0343(9) Uani 1 1 d . . . . .
H41A H 0.078649 0.809896 0.559335 0.041 Uiso 1 1 calc R U . . .
H41B H 0.105776 0.768299 0.514786 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5481(4) 0.76456(14) 0.6682(3) 0.0350(9) Uani 1 1 d . . . . .
H42A H 0.616413 0.780770 0.711836 0.042 Uiso 1 1 calc R U . . .
H42B H 0.543003 0.741367 0.710838 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2884(4) 0.56613(16) 0.3106(4) 0.0451(11) Uani 1 1 d . . . . .
H43A H 0.294089 0.535322 0.317600 0.054 Uiso 1 1 calc R U . . .
H43B H 0.341127 0.575831 0.284946 0.054 Uiso 1 1 calc R U . . .
C44 C 0.1686(4) 0.57880(17) 0.2350(4) 0.0495(12) Uani 1 1 d . . . . .
H44A H 0.166761 0.609362 0.223487 0.059 Uiso 1 1 calc R U . . .
H44B H 0.147744 0.564902 0.167939 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0694(5) 0.52393(17) 0.2734(4) 0.0558(13) Uani 1 1 d . . . . .
H45A H 0.134862 0.511459 0.332521 0.067 Uiso 1 1 calc R U . . .
H45B H 0.061205 0.510339 0.209275 0.067 Uiso 1 1 calc R U . . .
C46 C -0.0359(5) 0.51703(19) 0.2859(4) 0.0573(14) Uani 1 1 d . . . . .
H46A H -0.100521 0.531004 0.229043 0.069 Uiso 1 1 calc R U . . .
H46B H -0.052425 0.486759 0.283279 0.069 Uiso 1 1 calc R U . . .
C47 C -0.1173(5) 0.52999(17) 0.3998(4) 0.0537(13) Uani 1 1 d . . . . .
H47A H -0.122830 0.501065 0.421224 0.064 Uiso 1 1 calc R U . . .
H47B H -0.185223 0.536040 0.334568 0.064 Uiso 1 1 calc R U . . .
C48 C -0.1080(6) 0.56083(19) 0.4835(5) 0.0665(16) Uani 1 1 d . . . . .
H48A H -0.175022 0.558174 0.494660 0.080 Uiso 1 1 calc R U . . .
H48B H -0.041586 0.553637 0.549059 0.080 Uiso 1 1 calc R U . . .
C49 C -0.1967(6) 0.6216(2) 0.3735(8) 0.103(3) Uani 1 1 d . . . . .
H49A H -0.228917 0.643111 0.400885 0.123 Uiso 1 1 calc R U . . .
H49B H -0.253632 0.599529 0.339774 0.123 Uiso 1 1 calc R U . . .
C50 C -0.1654(7) 0.6409(2) 0.2965(6) 0.111(3) Uani 1 1 d . . . . .
H50A H -0.143855 0.618206 0.262891 0.133 Uiso 1 1 calc R U . . .
H50B H -0.232597 0.654709 0.242375 0.133 Uiso 1 1 calc R U . . .
C51 C -0.1036(4) 0.71111(16) 0.3604(4) 0.0480(12) Uani 1 1 d . . . . .
H51A H -0.183484 0.716820 0.313734 0.058 Uiso 1 1 calc R U . . .
H51B H -0.058706 0.732224 0.345974 0.058 Uiso 1 1 calc R U . . .
C52 C -0.0831(4) 0.71643(15) 0.4719(4) 0.0418(10) Uani 1 1 d . . . . .
H52A H -0.096555 0.745829 0.484475 0.050 Uiso 1 1 calc R U . . .
H52B H -0.134861 0.698325 0.485246 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7185(6) 0.6077(2) 0.9259(6) 0.0774(18) Uani 1 1 d . . . . .
H53A H 0.662325 0.612594 0.852369 0.093 Uiso 1 1 calc R U . . .
Cl1 Cl 0.64877(17) 0.61212(7) 1.00383(15) 0.0914(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7796(3) 0.55853(8) 0.9339(2) 0.1275(9) Uani 1 1 d . . . . .
Cl3 Cl 0.8234(3) 0.64672(10) 0.9613(4) 0.1855(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O5 Cs1 O9 123.81(9) . . ?
O5 Cs1 O3 74.87(8) . . ?
O9 Cs1 O3 158.26(10) . . ?
O5 Cs1 O10 156.31(8) . . ?
O9 Cs1 O10 52.82(8) . . ?
O3 Cs1 O10 115.20(7) . . ?
O5 Cs1 O4 119.16(8) . . ?
O9 Cs1 O4 116.88(9) . . ?
O3 Cs1 O4 44.91(7) . . ?
O10 Cs1 O4 71.35(7) . . ?
O5 Cs1 O8 132.67(9) . . ?
O9 Cs1 O8 52.18(12) . . ?
O3 Cs1 O8 107.77(10) . . ?
O10 Cs1 O8 66.94(9) . . ?
O4 Cs1 O8 82.49(10) . . ?
O5 Cs1 O6 51.25(8) . . ?
O9 Cs1 O6 80.82(9) . . ?
O3 Cs1 O6 108.27(8) . . ?
O10 Cs1 O6 133.64(8) . . ?
O4 Cs1 O6 143.41(8) . . ?
O8 Cs1 O6 85.53(10) . . ?
O5 Cs1 O7 84.97(8) . . ?
O9 Cs1 O7 80.46(10) . . ?
O3 Cs1 O7 91.30(9) . . ?
O10 Cs1 O7 114.93(8) . . ?
O4 Cs1 O7 101.52(8) . . ?
O8 Cs1 O7 48.20(9) . . ?
O6 Cs1 O7 47.26(8) . . ?
O5 Cs1 O2 66.13(7) . . ?
O9 Cs1 O2 117.65(10) . . ?
O3 Cs1 O2 78.58(8) . . ?
O10 Cs1 O2 93.95(7) . . ?
O4 Cs1 O2 90.47(7) . . ?
O8 Cs1 O2 160.85(8) . . ?
O6 Cs1 O2 110.05(7) . . ?
O7 Cs1 O2 150.93(7) . . ?
O5 Cs1 C50 120.07(16) . . ?
O9 Cs1 C50 19.80(14) . . ?
O3 Cs1 C50 144.37(16) . . ?
O10 Cs1 C50 65.19(13) . . ?
O4 Cs1 C50 115.19(18) . . ?
O8 Cs1 C50 37.35(18) . . ?
O6 Cs1 C50 70.30(15) . . ?
O7 Cs1 C50 60.87(13) . . ?
O2 Cs1 C50 136.46(15) . . ?
O5 Cs1 Cs2 110.30(6) . . ?
O9 Cs1 Cs2 117.00(7) . . ?
O3 Cs1 Cs2 57.56(6) . . ?
O10 Cs1 Cs2 64.51(5) . . ?
O4 Cs1 Cs2 35.90(5) . . ?
O8 Cs1 Cs2 109.91(8) . . ?
O6 Cs1 Cs2 161.14(6) . . ?
O7 Cs1 Cs2 137.25(6) . . ?
O2 Cs1 Cs2 57.51(5) . . ?
C50 Cs1 Cs2 128.55(13) . . ?
O1 Cs2 O4 89.42(8) . . ?
O1 Cs2 O1W 72.35(9) . . ?
O4 Cs2 O1W 73.93(9) . . ?
O1 Cs2 C34 89.44(9) . . ?
O4 Cs2 C34 88.81(10) . . ?
O1W Cs2 C34 154.68(10) . . ?
O1 Cs2 C9 114.34(10) . 4_576 ?
O4 Cs2 C9 150.89(9) . 4_576 ?
O1W Cs2 C9 96.58(11) . 4_576 ?
C34 Cs2 C9 107.10(11) . 4_576 ?
O1 Cs2 C33 94.70(9) . . ?
O4 Cs2 C33 66.60(9) . . ?
O1W Cs2 C33 138.59(10) . . ?
C34 Cs2 C33 22.94(10) . . ?
C9 Cs2 C33 124.12(10) 4_576 . ?
O1 Cs2 C35 67.65(9) . . ?
O4 Cs2 C35 95.48(9) . . ?
O1W Cs2 C35 138.69(9) . . ?
C34 Cs2 C35 22.94(10) . . ?
C9 Cs2 C35 108.70(10) 4_576 . ?
C33 Cs2 C35 39.69(10) . . ?
O1 Cs2 C10 92.32(10) . 4_576 ?
O4 Cs2 C10 158.33(9) . 4_576 ?
O1W Cs2 C10 86.02(11) . 4_576 ?
C34 Cs2 C10 112.79(11) . 4_576 ?
C9 Cs2 C10 22.40(11) 4_576 4_576 ?
C33 Cs2 C10 134.64(10) . 4_576 ?
C35 Cs2 C10 105.16(11) . 4_576 ?
O1 Cs2 C8 120.55(9) . 4_576 ?
O4 Cs2 C8 149.29(8) . 4_576 ?
O1W Cs2 C8 119.02(10) . 4_576 ?
C34 Cs2 C8 85.19(10) . 4_576 ?
C9 Cs2 C8 22.54(10) 4_576 4_576 ?
C33 Cs2 C8 101.61(10) . 4_576 ?
C35 Cs2 C8 90.61(10) . 4_576 ?
C10 Cs2 C8 39.17(10) 4_576 4_576 ?
O1 Cs2 C32 79.61(8) . . ?
O4 Cs2 C32 51.40(8) . . ?
O1W Cs2 C32 118.06(9) . . ?
C34 Cs2 C32 39.08(9) . . ?
C9 Cs2 C32 145.35(10) 4_576 . ?
C33 Cs2 C32 21.73(9) . . ?
C35 Cs2 C32 44.97(9) . . ?
C10 Cs2 C32 149.94(10) 4_576 . ?
C8 Cs2 C32 122.84(9) 4_576 . ?
O1 Cs2 C36 51.46(8) . . ?
O4 Cs2 C36 81.30(9) . . ?
O1W Cs2 C36 118.23(9) . . ?
C34 Cs2 C36 38.97(9) . . ?
C9 Cs2 C36 126.30(10) 4_576 . ?
C33 Cs2 C36 44.86(9) . . ?
C35 Cs2 C36 21.67(9) . . ?
C10 Cs2 C36 116.27(11) 4_576 . ?
C8 Cs2 C36 111.02(10) 4_576 . ?
C32 Cs2 C36 37.99(9) . . ?
O1 Cs2 C7 103.59(9) . 4_576 ?
O4 Cs2 C7 154.86(8) . 4_576 ?
O1W Cs2 C7 130.31(10) . 4_576 ?
C34 Cs2 C7 70.19(10) . 4_576 ?
C9 Cs2 C7 38.37(10) 4_576 4_576 ?
C33 Cs2 C7 90.64(9) . 4_576 ?
C35 Cs2 C7 70.65(10) . 4_576 ?
C10 Cs2 C7 44.29(10) 4_576 4_576 ?
C8 Cs2 C7 21.67(9) 4_576 4_576 ?
C32 Cs2 C7 109.26(9) . 4_576 ?
C36 Cs2 C7 90.03(9) . 4_576 ?
C1 O1 Cs2 116.9(2) . . ?
C7 O2 Cs1 151.4(2) . . ?
C13 O3 Cs1 144.0(3) . . ?
C19 O4 Cs2 115.1(2) . . ?
C19 O4 Cs1 136.2(2) . . ?
Cs2 O4 Cs1 106.33(8) . . ?
C25 O5 C43 114.0(3) . . ?
C25 O5 Cs1 116.8(2) . . ?
C43 O5 Cs1 129.1(3) . . ?
C44 O6 C45 113.6(4) . . ?
C44 O6 Cs1 105.3(3) . . ?
C45 O6 Cs1 118.9(3) . . ?
C47 O7 C46 111.5(4) . . ?
C47 O7 Cs1 118.1(3) . . ?
C46 O7 Cs1 119.9(3) . . ?
C49 O8 C48 116.0(5) . . ?
C49 O8 Cs1 120.8(5) . . ?
C48 O8 Cs1 113.6(4) . . ?
C51 O9 C50 116.5(5) . . ?
C51 O9 Cs1 120.3(3) . . ?
C50 O9 Cs1 111.5(4) . . ?
C31 O10 C52 113.4(3) . . ?
C31 O10 Cs1 122.3(2) . . ?
C52 O10 Cs1 121.7(2) . . ?
O1 C1 C6 121.6(4) . . ?
O1 C1 C2 119.0(4) . . ?
C6 C1 C2 119.4(4) . . ?
O1 C1 Cs2 45.02(18) . . ?
C6 C1 Cs2 109.8(2) . . ?
C2 C1 Cs2 112.5(2) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C41 120.9(4) . . ?
C1 C2 C41 119.7(4) . . ?
C4 C3 C2 121.3(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 Cs2 97.2(3) . 4_575 ?
C6 C5 Cs2 82.2(2) . 4_575 ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C42 119.4(4) . . ?
C1 C6 C42 120.7(4) . . ?
O2 C7 C12 120.1(4) . . ?
O2 C7 C8 121.6(4) . . ?
C12 C7 C8 118.4(4) . . ?
O2 C7 Cs2 114.8(2) . 4_575 ?
C12 C7 Cs2 85.8(2) . 4_575 ?
C8 C7 Cs2 70.6(2) . 4_575 ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C42 120.6(4) . . ?
C7 C8 C42 119.8(4) . . ?
C9 C8 Cs2 74.0(2) . 4_575 ?
C7 C8 Cs2 87.7(2) . 4_575 ?
C42 C8 Cs2 109.2(2) . 4_575 ?
C10 C9 C8 121.2(4) . . ?
C10 C9 Cs2 83.5(3) . 4_575 ?
C8 C9 Cs2 83.5(2) . 4_575 ?
C11 C10 C9 119.3(4) . . ?
C11 C10 Cs2 90.2(3) . 4_575 ?
C9 C10 Cs2 74.1(3) . 4_575 ?
C10 C11 C12 121.3(4) . . ?
C10 C11 Cs2 69.0(3) . 4_575 ?
C12 C11 Cs2 84.4(3) . 4_575 ?
C11 C12 C7 120.1(4) . . ?
C11 C12 C37 121.2(4) . . ?
C7 C12 C37 118.6(4) . . ?
O3 C13 C14 118.1(4) . . ?
O3 C13 C18 121.5(4) . . ?
C14 C13 C18 120.4(4) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C38 121.8(4) . . ?
C13 C14 C38 119.4(4) . . ?
C16 C15 C14 121.1(4) . . ?
C17 C16 C15 119.8(4) . . ?
C16 C17 C18 121.3(4) . . ?
C17 C18 C13 118.7(4) . . ?
C17 C18 C39 119.9(4) . . ?
C13 C18 C39 121.4(4) . . ?
O4 C19 C20 121.0(4) . . ?
O4 C19 C24 118.5(4) . . ?
C20 C19 C24 120.5(4) . . ?
O4 C19 Cs2 46.35(18) . . ?
C20 C19 Cs2 105.9(3) . . ?
C24 C19 Cs2 113.1(2) . . ?
C19 C20 C21 118.2(4) . . ?
C19 C20 C39 120.9(4) . . ?
C21 C20 C39 120.7(4) . . ?
C22 C21 C20 121.9(4) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 C24 120.6(4) . . ?
C23 C24 C19 119.7(4) . . ?
C23 C24 C40 121.2(4) . . ?
C19 C24 C40 119.1(4) . . ?
C30 C25 O5 118.8(4) . . ?
C30 C25 C26 122.5(4) . . ?
O5 C25 C26 118.5(4) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C37 121.8(4) . . ?
C25 C26 C37 120.4(4) . . ?
C26 C27 C28 120.5(4) . . ?
C29 C28 C27 119.9(4) . . ?
C28 C29 C30 121.7(4) . . ?
C29 C30 C25 117.4(4) . . ?
C29 C30 C38 121.2(4) . . ?
C25 C30 C38 121.4(4) . . ?
C32 C31 C36 122.8(4) . . ?
C32 C31 O10 119.3(3) . . ?
C36 C31 O10 117.8(3) . . ?
C32 C31 Cs2 76.3(2) . . ?
C36 C31 Cs2 76.5(2) . . ?
O10 C31 Cs2 117.6(2) . . ?
C33 C32 C31 117.4(4) . . ?
C33 C32 C40 120.9(4) . . ?
C31 C32 C40 121.7(4) . . ?
C33 C32 Cs2 69.9(2) . . ?
C31 C32 Cs2 82.6(2) . . ?
C40 C32 Cs2 117.8(2) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 Cs2 74.4(3) . . ?
C32 C33 Cs2 88.4(2) . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 Cs2 82.6(3) . . ?
C35 C34 Cs2 83.0(3) . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 Cs2 74.1(2) . . ?
C36 C35 Cs2 88.2(2) . . ?
C35 C36 C31 117.8(4) . . ?
C35 C36 C41 121.8(4) . . ?
C31 C36 C41 120.3(4) . . ?
C35 C36 Cs2 70.1(2) . . ?
C31 C36 Cs2 82.4(2) . . ?
C41 C36 Cs2 117.6(2) . . ?
C12 C37 C26 112.2(4) . . ?
C14 C38 C30 115.2(4) . . ?
C18 C39 C20 118.3(3) . . ?
C24 C40 C32 114.6(3) . . ?
C36 C41 C2 117.2(3) . . ?
C8 C42 C6 115.5(3) . . ?
O5 C43 C44 107.9(4) . . ?
O6 C44 C43 114.4(4) . . ?
O6 C45 C46 108.7(5) . . ?
O7 C46 C45 108.7(4) . . ?
O7 C47 C48 108.3(4) . . ?
O8 C48 C47 112.3(5) . . ?
O8 C49 C50 109.1(7) . . ?
O9 C50 C49 115.6(6) . . ?
O9 C50 Cs1 48.7(3) . . ?
C49 C50 Cs1 91.2(4) . . ?
O9 C51 C52 114.4(4) . . ?
O10 C52 C51 108.2(4) . . ?
Cl2 C53 Cl3 109.1(4) . . ?
Cl2 C53 Cl1 113.3(4) . . ?
Cl3 C53 Cl1 109.9(4) . . ?
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
Cs1 O5 3.098(3) . ?
Cs1 O9 3.110(4) . ?
Cs1 O3 3.145(3) . ?
Cs1 O10 3.173(3) . ?
Cs1 O4 3.200(3) . ?
Cs1 O8 3.250(5) . ?
Cs1 O6 3.376(4) . ?
Cs1 O7 3.593(4) . ?
Cs1 O2 3.790(3) . ?
Cs1 C50 3.852(8) . ?
Cs1 Cs2 5.0139(18) . ?
Cs2 O1 3.046(3) . ?
Cs2 O4 3.063(3) . ?
Cs2 O1W 3.079(3) . ?
Cs2 C34 3.420(5) . ?
Cs2 C9 3.489(5) 4_576 ?
Cs2 C33 3.521(4) . ?
Cs2 C35 3.529(4) . ?
Cs2 C10 3.603(5) 4_576 ?
Cs2 C8 3.607(4) 4_576 ?
Cs2 C32 3.748(4) . ?
Cs2 C36 3.752(4) . ?
Cs2 C7 3.820(4) 4_576 ?
O1 C1 1.338(5) . ?
O2 C7 1.334(5) . ?
O3 C13 1.340(5) . ?
O4 C19 1.349(5) . ?
O5 C25 1.397(5) . ?
O5 C43 1.429(5) . ?
O6 C44 1.414(6) . ?
O6 C45 1.419(6) . ?
O7 C47 1.425(6) . ?
O7 C46 1.426(6) . ?
O8 C49 1.410(8) . ?
O8 C48 1.423(7) . ?
O9 C51 1.394(6) . ?
O9 C50 1.403(9) . ?
O10 C31 1.394(4) . ?
O10 C52 1.439(5) . ?
C1 C6 1.399(6) . ?
C1 C2 1.409(6) . ?
C2 C3 1.383(6) . ?
C2 C41 1.510(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.388(6) . ?
C6 C42 1.521(6) . ?
C7 C12 1.404(6) . ?
C7 C8 1.412(6) . ?
C8 C9 1.392(6) . ?
C8 C42 1.511(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.368(7) . ?
C11 C12 1.391(6) . ?
C12 C37 1.500(6) . ?
C13 C14 1.406(6) . ?
C13 C18 1.407(6) . ?
C14 C15 1.387(6) . ?
C14 C38 1.508(6) . ?
C15 C16 1.384(7) . ?
C16 C17 1.378(6) . ?
C17 C18 1.388(6) . ?
C18 C39 1.511(6) . ?
C19 C20 1.396(6) . ?
C19 C24 1.404(6) . ?
C20 C21 1.396(6) . ?
C20 C39 1.517(6) . ?
C21 C22 1.385(7) . ?
C22 C23 1.387(7) . ?
C23 C24 1.389(6) . ?
C24 C40 1.512(6) . ?
C25 C30 1.389(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.387(6) . ?
C26 C37 1.518(6) . ?
C27 C28 1.392(6) . ?
C28 C29 1.368(6) . ?
C29 C30 1.386(6) . ?
C30 C38 1.518(6) . ?
C31 C32 1.390(6) . ?
C31 C36 1.390(6) . ?
C32 C33 1.388(6) . ?
C32 C40 1.518(6) . ?
C33 C34 1.384(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.386(6) . ?
C36 C41 1.509(6) . ?
C43 C44 1.500(7) . ?
C45 C46 1.493(7) . ?
C47 C48 1.497(8) . ?
C49 C50 1.468(13) . ?
C51 C52 1.498(7) . ?
C53 Cl2 1.718(7) . ?
C53 Cl3 1.737(8) . ?
C53 Cl1 1.743(7) . ?
