#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224963.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_7224963
loop_
_publ_author_name
'Vita, Francesco'
'Vorti, Michela'
'Orlandini, Guido'
'Zanichelli, Valeria'
'Massera, Chiara'
'Ugozzoli, Franco'
'Arduini, Arturo'
'Secchi, Andrea'
_publ_section_title
;
 Synthesis and recognition properties of calix[4]arene semitubes as
 ditopic hosts for N-alkylpyridinium ion pairs
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5017
_journal_paper_doi               10.1039/C6CE00268D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C64 H60 Cl4 O8'
_chemical_formula_weight         1098.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.866(2)
_cell_angle_beta                 89.179(2)
_cell_angle_gamma                75.592(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5740(10)
_cell_length_b                   15.7850(10)
_cell_length_c                   17.417(2)
_cell_measurement_reflns_used    36740
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     2815.0(5)
_computing_cell_refinement       'SAINT brucker software'
_computing_data_collection       'Brucker Software'
_computing_data_reduction        'SAINT brucker software'
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Brucker Smart Apex II'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36370
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  1.1
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   'Empirical (Brucker software)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12371
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3410
_reflns_number_gt                6573
_reflns_number_total             12371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00268d1.cif
_cod_data_source_block           as08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224962--7224963.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224963
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1A C 0.8724(3) -0.0881(2) 0.1328(2) 0.0494(8) Uani 1 1 d .
C1B C 0.8627(3) -0.2159(2) -0.05003(18) 0.0475(8) Uani 1 1 d .
C1C C 0.5772(3) -0.2873(2) 0.0312(2) 0.0512(9) Uani 1 1 d .
C1E C 1.2659(4) -0.1327(2) 0.6744(2) 0.0524(9) Uani 1 1 d .
C1F C 1.3995(3) -0.2247(2) 0.4823(2) 0.0506(9) Uani 1 1 d .
C1G C 1.0703(4) -0.2645(2) 0.4456(2) 0.0498(8) Uani 1 1 d .
C1H C 0.9298(3) -0.1658(2) 0.6355(2) 0.0457(8) Uani 1 1 d .
C2 C 0.5890(3) -0.1624(2) 0.21683(18) 0.0444(8) Uani 1 1 d .
C2A C 0.9877(3) -0.1087(2) 0.0903(2) 0.0515(9) Uani 1 1 d .
C2B C 0.8511(4) -0.2984(2) -0.0682(2) 0.0521(9) Uani 1 1 d .
C2C C 0.5196(3) -0.3177(3) 0.0960(2) 0.0547(9) Uani 1 1 d .
C2D C 0.6853(3) -0.1513(2) 0.26679(19) 0.0473(8) Uani 1 1 d .
C2E C 1.3997(4) -0.1605(3) 0.6735(2) 0.0600(10) Uani 1 1 d .
C2F C 1.3902(3) -0.2957(2) 0.4395(2) 0.0514(9) Uani 1 1 d .
C2G C 0.9605(4) -0.2934(2) 0.4714(2) 0.0494(8) Uani 1 1 d .
C2H C 0.9804(3) -0.1730(2) 0.7090(2) 0.0499(8) Uani 1 1 d .
C3A C 1.1048(4) -0.1337(3) 0.1301(2) 0.0653(11) Uani 1 1 d .
H3A H 1.1889 -0.1470 0.1004 0.078 Uiso 1 1 calc R
C3B C 0.9634(5) -0.3666(3) -0.0645(2) 0.0684(12) Uani 1 1 d .
H3B H 0.9594 -0.4271 -0.0780 0.082 Uiso 1 1 calc R
C3C C 0.5335(4) -0.4064(3) 0.1063(3) 0.0681(11) Uani 1 1 d .
H3C H 0.4906 -0.4283 0.1515 0.082 Uiso 1 1 calc R
C3D C 0.7307(4) -0.2185(3) 0.3198(2) 0.0608(10) Uani 1 1 d .
H3D H 0.8000 -0.2134 0.3566 0.073 Uiso 1 1 calc R
C3E C 1.4622(5) -0.1902(4) 0.7395(3) 0.0829(14) Uani 1 1 d .
H3E H 1.5597 -0.2095 0.7391 0.100 Uiso 1 1 calc R
C3F C 1.4714(4) -0.3763(3) 0.4581(3) 0.0646(11) Uani 1 1 d .
H3F H 1.4682 -0.4285 0.4272 0.077 Uiso 1 1 calc R
C3G C 0.9555(5) -0.3781(3) 0.4540(2) 0.0670(11) Uani 1 1 d .
H3G H 0.8787 -0.3997 0.4719 0.080 Uiso 1 1 calc R
C3H C 0.9782(4) -0.2480(3) 0.7522(2) 0.0584(10) Uani 1 1 d .
H3H H 1.0121 -0.2540 0.8058 0.070 Uiso 1 1 calc R
C4A C 1.1083(4) -0.1407(3) 0.2093(2) 0.0630(10) Uani 1 1 d .
H4A H 1.1934 -0.1593 0.2368 0.076 Uiso 1 1 calc R
C4B C 1.0792(5) -0.3514(3) -0.0425(3) 0.0776(14) Uani 1 1 d .
H4B H 1.1593 -0.4009 -0.0405 0.093 Uiso 1 1 calc R
C4C C 0.6060(5) -0.4653(3) 0.0552(3) 0.0765(13) Uani 1 1 d .
H4C H 0.6157 -0.5295 0.0635 0.092 Uiso 1 1 calc R
C4D C 0.6829(4) -0.2919(3) 0.3231(2) 0.0683(12) Uani 1 1 d .
H4D H 0.7149 -0.3380 0.3634 0.082 Uiso 1 1 calc R
C4E C 1.3946(5) -0.1945(4) 0.8085(3) 0.0942(17) Uani 1 1 d .
H4E H 1.4425 -0.2163 0.8569 0.113 Uiso 1 1 calc R
C4F C 1.5571(4) -0.3861(3) 0.5188(3) 0.0691(12) Uani 1 1 d .
H4F H 1.6183 -0.4442 0.5301 0.083 Uiso 1 1 calc R
C4G C 1.0538(5) -0.4332(3) 0.4128(3) 0.0748(13) Uani 1 1 d .
H4G H 1.0491 -0.4943 0.4016 0.090 Uiso 1 1 calc R
C4H C 0.9305(4) -0.3140(3) 0.7227(2) 0.0627(11) Uani 1 1 d .
H4H H 0.9273 -0.3666 0.7549 0.075 Uiso 1 1 calc R
C5A C 0.9909(4) -0.1214(3) 0.2500(2) 0.0573(9) Uani 1 1 d .
H5A H 0.9926 -0.1270 0.3073 0.069 Uiso 1 1 calc R
C5B C 1.0872(4) -0.2697(3) -0.0232(2) 0.0696(12) Uani 1 1 d .
H5B H 1.1733 -0.2607 -0.0074 0.083 Uiso 1 1 calc R
C5C C 0.6648(4) -0.4358(3) -0.0072(2) 0.0655(11) Uani 1 1 d .
H5C H 0.7171 -0.4789 -0.0440 0.079 Uiso 1 1 calc R
C5D C 0.5914(4) -0.3022(3) 0.2714(2) 0.0611(10) Uani 1 1 d .
H5D H 0.5596 -0.3568 0.2730 0.073 Uiso 1 1 calc R
C5E C 1.2596(5) -0.1679(4) 0.8079(3) 0.0785(13) Uani 1 1 d .
H5E H 1.2095 -0.1713 0.8565 0.094 Uiso 1 1 calc R
C5F C 1.5574(4) -0.3154(3) 0.5632(3) 0.0639(11) Uani 1 1 d .
H5F H 1.6160 -0.3238 0.6088 0.077 Uiso 1 1 calc R
C5G C 1.1599(5) -0.4022(3) 0.3869(2) 0.0705(12) Uani 1 1 d .
H5G H 1.2301 -0.4411 0.3557 0.085 Uiso 1 1 calc R
C5H C 0.8873(4) -0.3066(3) 0.6484(2) 0.0576(10) Uani 1 1 d .
H5H H 0.8543 -0.3553 0.6269 0.069 Uiso 1 1 calc R
C6A C 0.8715(3) -0.0945(2) 0.2137(2) 0.0487(8) Uani 1 1 d .
C6B C 0.9779(3) -0.1977(2) -0.02486(19) 0.0508(9) Uani 1 1 d .
C6C C 0.6528(4) -0.3471(3) -0.0199(2) 0.0544(9) Uani 1 1 d .
C6D C 0.5428(3) -0.2374(2) 0.2169(2) 0.0493(8) Uani 1 1 d .
C6E C 1.1928(4) -0.1366(3) 0.7414(2) 0.0574(9) Uani 1 1 d .
C6F C 1.4795(3) -0.2331(3) 0.5472(2) 0.0544(9) Uani 1 1 d .
C6G C 1.1700(4) -0.3193(3) 0.4035(2) 0.0539(9) Uani 1 1 d .
C6H C 0.8874(3) -0.2341(2) 0.6017(2) 0.0490(8) Uani 1 1 d .
C7D C 0.4288(3) -0.0312(2) 0.1820(2) 0.0520(9) Uani 1 1 d .
H7D1 H 0.4457 0.0029 0.2268 0.062 Uiso 1 1 calc R
H7D2 H 0.3563 -0.0591 0.1958 0.062 Uiso 1 1 calc R
C7F C 1.3764(4) -0.0899(3) 0.4113(3) 0.0778(14) Uani 1 1 d .
H7F1 H 1.3711 -0.1095 0.3574 0.093 Uiso 1 1 calc R
H7F2 H 1.4700 -0.0945 0.4235 0.093 Uiso 1 1 calc R
C7H C 0.8359(6) -0.0100(3) 0.6100(5) 0.236(7) Uani 1 1 d D
H7H1 H 0.8292 -0.0049 0.6672 0.283 Uiso 1 1 calc R
H7H2 H 0.8674 0.0408 0.5894 0.283 Uiso 1 1 calc R
C8D C 0.3941(4) 0.0274(3) 0.1126(2) 0.0583(10) Uani 1 1 d .
H8D1 H 0.3846 -0.0088 0.0676 0.070 Uiso 1 1 calc R
H8D2 H 0.4670 0.0558 0.1007 0.070 Uiso 1 1 calc R
C8H C 0.7059(5) -0.0054(5) 0.5791(7) 0.296(10) Uani 1 1 d D
H8H1 H 0.6642 -0.0470 0.6078 0.355 Uiso 1 1 calc R
H8H2 H 0.7128 -0.0213 0.5237 0.355 Uiso 1 1 calc R
C9D C 0.2697(4) 0.0974(3) 0.1233(2) 0.0558(10) Uani 1 1 d .
H9D1 H 0.1950 0.0705 0.1343 0.067 Uiso 1 1 calc R
H9D2 H 0.2780 0.1357 0.1670 0.067 Uiso 1 1 calc R
C20A C 0.9864(4) -0.1103(3) 0.0034(2) 0.0597(10) Uani 1 1 d .
H20A H 0.9101 -0.0642 -0.0159 0.072 Uiso 1 1 calc R
H20B H 1.0678 -0.0965 -0.0175 0.072 Uiso 1 1 calc R
C20B C 0.7197(4) -0.3157(3) -0.0887(2) 0.0647(11) Uani 1 1 d .
H20C H 0.7338 -0.3609 -0.1295 0.078 Uiso 1 1 calc R
H20D H 0.6613 -0.2607 -0.1100 0.078 Uiso 1 1 calc R
C20C C 0.4493(3) -0.2533(3) 0.1558(2) 0.0553(9) Uani 1 1 d .
H20E H 0.4069 -0.1965 0.1298 0.066 Uiso 1 1 calc R
H20F H 0.3791 -0.2766 0.1811 0.066 Uiso 1 1 calc R
C20D C 0.7460(4) -0.0744(3) 0.2602(2) 0.0567(9) Uani 1 1 d .
H20G H 0.7642 -0.0567 0.3129 0.068 Uiso 1 1 calc R
H20H H 0.6823 -0.0240 0.2356 0.068 Uiso 1 1 calc R
C20E C 1.4788(5) -0.1588(3) 0.5996(3) 0.0743(12) Uani 1 1 d .
H20I H 1.5709 -0.1604 0.6133 0.089 Uiso 1 1 calc R
H20J H 1.4421 -0.1024 0.5714 0.089 Uiso 1 1 calc R
C20F C 1.2890(4) -0.2881(3) 0.3772(2) 0.0687(11) Uani 1 1 d .
H20K H 1.2600 -0.2256 0.3598 0.082 Uiso 1 1 calc R
H20L H 1.3303 -0.3233 0.3322 0.082 Uiso 1 1 calc R
C20G C 0.8546(4) -0.2346(3) 0.5181(2) 0.0579(10) Uani 1 1 d .
H20M H 0.7722 -0.2543 0.5131 0.069 Uiso 1 1 calc R
H20N H 0.8382 -0.1737 0.4967 0.069 Uiso 1 1 calc R
C20H C 1.0461(4) -0.1066(3) 0.7418(3) 0.0614(10) Uani 1 1 d .
H20O H 1.0192 -0.0508 0.7114 0.074 Uiso 1 1 calc R
H20P H 1.0147 -0.0941 0.7959 0.074 Uiso 1 1 calc R
O1A O 0.7590(2) -0.05937(19) 0.09340(15) 0.0632(7) Uani 1 1 d .
H1A H 0.6833 -0.0606 0.1282 0.076 Uiso 1 1 calc R
O1B O 0.7505(2) -0.14668(16) -0.05314(13) 0.0526(6) Uani 1 1 d .
O1C O 0.5564(3) -0.19947(17) 0.02153(16) 0.0650(7) Uani 1 1 d .
H1C H 0.6277 -0.1862 -0.0113 0.078 Uiso 1 1 calc R
O1D O 0.5448(2) -0.09648(15) 0.16146(13) 0.0503(6) Uani 1 1 d .
O1E O 1.2024(3) -0.09779(19) 0.60845(15) 0.0624(7) Uani 1 1 d .
H1E H 1.1065 -0.0780 0.6192 0.075 Uiso 1 1 calc R
O1F O 1.3215(2) -0.14205(16) 0.46417(17) 0.0648(8) Uani 1 1 d .
O1G O 1.0750(3) -0.18075(17) 0.45971(17) 0.0615(7) Uani 1 1 d .
H1G H 1.0114 -0.1565 0.5016 0.074 Uiso 1 1 calc R
O1H O 0.9329(2) -0.09245(15) 0.59042(15) 0.0565(7) Uani 1 1 d D
C1T C 1.0052(7) -0.3491(4) 0.1874(5) 0.126(2) Uani 1 1 d .
H1T1 H 0.9950 -0.2908 0.1613 0.151 Uiso 1 1 calc R
H1T2 H 0.9881 -0.3384 0.2434 0.151 Uiso 1 1 calc R
Cl1T Cl 1.1615(2) -0.40675(19) 0.17604(12) 0.1635(10) Uani 1 1 d .
Cl2T Cl 0.8909(3) -0.3955(3) 0.1536(2) 0.2300(18) Uani 1 1 d .
Cl1S Cl 0.5358(5) 0.4414(2) 0.2773(2) 0.250(2) Uani 1 1 d D
Cl2S Cl 0.7612(4) 0.4378(3) 0.3833(3) 0.2555(19) Uani 1 1 d D
C1S C 0.6908(7) 0.3885(6) 0.3116(7) 0.356(14) Uani 1 1 d D
H1S1 H 0.7523 0.3789 0.2666 0.427 Uiso 1 1 calc R
H1S2 H 0.6862 0.3294 0.3314 0.427 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1A C1A C6A 120.7(3) . .
O1A C1A C2A 117.4(3) . .
C6A C1A C2A 121.9(3) . .
C6B C1B C2B 124.2(3) . .
C6B C1B O1B 117.6(3) . .
C2B C1B O1B 118.1(3) . .
O1C C1C C6C 122.8(3) . .
O1C C1C C2C 117.3(3) . .
C6C C1C C2C 119.9(4) . .
O1E C1E C2E 119.2(3) . .
O1E C1E C6E 119.1(3) . .
C2E C1E C6E 121.6(4) . .
C2F C1F C6F 122.5(3) . .
C2F C1F O1F 119.6(3) . .
C6F C1F O1F 117.8(3) . .
O1G C1G C6G 120.2(3) . .
O1G C1G C2G 118.9(3) . .
C6G C1G C2G 120.9(4) . .
C6H C1H O1H 118.3(3) . .
C6H C1H C2H 122.3(3) . .
O1H C1H C2H 119.1(3) . .
O1D C2 C6D 119.7(3) . .
O1D C2 C2D 117.3(3) . .
C6D C2 C2D 122.9(3) . .
C3A C2A C1A 118.0(3) . .
C3A C2A C20A 120.7(4) . .
C1A C2A C20A 121.2(3) . .
C3B C2B C1B 117.4(4) . .
C3B C2B C20B 120.7(4) . .
C1B C2B C20B 121.9(3) . .
C3C C2C C1C 119.2(4) . .
C3C C2C C20C 120.8(4) . .
C1C C2C C20C 119.9(3) . .
C3D C2D C2 116.5(3) . .
C3D C2D C20D 120.9(3) . .
C2 C2D C20D 122.4(3) . .
C3E C2E C1E 119.0(4) . .
C3E C2E C20E 119.5(4) . .
C1E C2E C20E 121.5(4) . .
C3F C2F C1F 117.8(4) . .
C3F C2F C20F 120.1(4) . .
C1F C2F C20F 122.0(3) . .
C3G C2G C1G 118.0(4) . .
C3G C2G C20G 121.4(4) . .
C1G C2G C20G 120.6(3) . .
C1H C2H C3H 117.8(3) . .
C1H C2H C20H 123.1(3) . .
C3H C2H C20H 119.0(4) . .
C2A C3A C4A 122.0(4) . .
C2A C3A H3A 119.0 . .
C4A C3A H3A 119.0 . .
C2B C3B C4B 120.4(4) . .
C2B C3B H3B 119.8 . .
C4B C3B H3B 119.8 . .
C2C C3C C4C 120.8(4) . .
C2C C3C H3C 119.6 . .
C4C C3C H3C 119.6 . .
C4D C3D C2D 121.8(4) . .
C4D C3D H3D 119.1 . .
C2D C3D H3D 119.1 . .
C2E C3E C4E 122.0(4) . .
C2E C3E H3E 119.0 . .
C4E C3E H3E 119.0 . .
C2F C3F C4F 121.2(4) . .
C2F C3F H3F 119.4 . .
C4F C3F H3F 119.4 . .
C2G C3G C4G 121.8(4) . .
C2G C3G H3G 119.1 . .
C4G C3G H3G 119.1 . .
C4H C3H C2H 121.5(4) . .
C4H C3H H3H 119.2 . .
C2H C3H H3H 119.2 . .
C5A C4A C3A 118.5(4) . .
C5A C4A H4A 120.8 . .
C3A C4A H4A 120.8 . .
C5B C4B C3B 121.0(4) . .
C5B C4B H4B 119.5 . .
C3B C4B H4B 119.5 . .
C3C C4C C5C 120.0(4) . .
C3C C4C H4C 120.0 . .
C5C C4C H4C 120.0 . .
C3D C4D C5D 120.3(4) . .
C3D C4D H4D 119.8 . .
C5D C4D H4D 119.8 . .
C3E C4E C5E 118.2(5) . .
C3E C4E H4E 120.9 . .
C5E C4E H4E 120.9 . .
C5F C4F C3F 119.4(4) . .
C5F C4F H4F 120.3 . .
C3F C4F H4F 120.3 . .
C5G C4G C3G 118.8(4) . .
C5G C4G H4G 120.6 . .
C3G C4G H4G 120.6 . .
C3H C4H C5H 119.0(4) . .
C3H C4H H4H 120.5 . .
C5H C4H H4H 120.5 . .
C6A C5A C4A 122.1(4) . .
C6A C5A H5A 118.9 . .
C4A C5A H5A 118.9 . .
C4B C5B C6B 122.0(4) . .
C4B C5B H5B 119.0 . .
C6B C5B H5B 119.0 . .
C6C C5C C4C 121.1(4) . .
C6C C5C H5C 119.5 . .
C4C C5C H5C 119.5 . .
C4D C5D C6D 120.5(4) . .
C4D C5D H5D 119.8 . .
C6D C5D H5D 119.8 . .
C6E C5E C4E 121.2(4) . .
C6E C5E H5E 119.4 . .
C4E C5E H5E 119.4 . .
C4F C5F C6F 122.2(4) . .
C4F C5F H5F 118.9 . .
C6F C5F H5F 118.9 . .
C4G C5G C6G 121.5(4) . .
C4G C5G H5G 119.2 . .
C6G C5G H5G 119.2 . .
C6H C5H C4H 122.7(4) . .
C6H C5H H5H 118.6 . .
C4H C5H H5H 118.6 . .
C5A C6A C1A 117.5(3) . .
C5A C6A C20D 120.4(3) . .
C1A C6A C20D 122.1(3) . .
C1B C6B C5B 115.0(4) . .
C1B C6B C20A 124.0(3) . .
C5B C6B C20A 120.9(4) . .
C1C C6C C5C 119.0(4) . .
C1C C6C C20B 120.7(4) . .
C5C C6C C20B 120.3(4) . .
C5D C6D C2 118.0(3) . .
C5D C6D C20C 119.6(4) . .
C2 C6D C20C 122.2(3) . .
C5E C6E C1E 117.9(4) . .
C5E C6E C20H 120.7(4) . .
C1E C6E C20H 121.3(4) . .
C5F C6F C1F 116.7(4) . .
C5F C6F C20E 120.2(4) . .
C1F C6F C20E 123.1(4) . .
C1G C6G C5G 119.0(4) . .
C1G C6G C20F 120.4(4) . .
C5G C6G C20F 120.6(4) . .
C5H C6H C1H 116.5(3) . .
C5H C6H C20G 120.0(3) . .
C1H C6H C20G 123.3(3) . .
O1D C7D C8D 106.1(3) . .
O1D C7D H7D1 110.5 . .
C8D C7D H7D1 110.5 . .
O1D C7D H7D2 110.5 . .
C8D C7D H7D2 110.5 . .
H7D1 C7D H7D2 108.7 . .
O1F C7F C8H 105.8(4) . 2_756
O1F C7F H7F1 110.6 . .
C8H C7F H7F1 110.5 2_756 .
O1F C7F H7F2 110.6 . .
C8H C7F H7F2 110.6 2_756 .
H7F1 C7F H7F2 108.7 . .
C8H C7H O1H 112.8(5) . .
C8H C7H H7H1 109.0 . .
O1H C7H H7H1 109.1 . .
C8H C7H H7H2 109.0 . .
O1H C7H H7H2 109.0 . .
H7H1 C7H H7H2 107.8 . .
C7D C8D C9D 112.8(3) . .
C7D C8D H8D1 109.0 . .
C9D C8D H8D1 109.0 . .
C7D C8D H8D2 109.0 . .
C9D C8D H8D2 109.0 . .
H8D1 C8D H8D2 107.8 . .
C7H C8H C7F 107.2(7) . 2_756
C7H C8H H8H1 110.3 . .
C7F C8H H8H1 110.3 2_756 .
C7H C8H H8H2 110.3 . .
C7F C8H H8H2 110.3 2_756 .
H8H1 C8H H8H2 108.5 . .
O1B C9D C8D 106.2(3) 2_655 .
O1B C9D H9D1 110.5 2_655 .
C8D C9D H9D1 110.5 . .
O1B C9D H9D2 110.5 2_655 .
C8D C9D H9D2 110.5 . .
H9D1 C9D H9D2 108.7 . .
C6B C20A C2A 111.5(3) . .
C6B C20A H20A 109.3 . .
C2A C20A H20A 109.3 . .
C6B C20A H20B 109.3 . .
C2A C20A H20B 109.3 . .
H20A C20A H20B 108.0 . .
C2B C20B C6C 112.4(3) . .
C2B C20B H20C 109.1 . .
C6C C20B H20C 109.1 . .
C2B C20B H20D 109.1 . .
C6C C20B H20D 109.1 . .
H20C C20B H20D 107.9 . .
C6D C20C C2C 111.8(3) . .
C6D C20C H20E 109.3 . .
C2C C20C H20E 109.3 . .
C6D C20C H20F 109.3 . .
C2C C20C H20F 109.3 . .
H20E C20C H20F 107.9 . .
C2D C20D C6A 112.7(3) . .
C2D C20D H20G 109.0 . .
C6A C20D H20G 109.0 . .
C2D C20D H20H 109.0 . .
C6A C20D H20H 109.0 . .
H20G C20D H20H 107.8 . .
C2E C20E C6F 113.7(3) . .
C2E C20E H20I 108.8 . .
C6F C20E H20I 108.8 . .
C2E C20E H20J 108.8 . .
C6F C20E H20J 108.8 . .
H20I C20E H20J 107.7 . .
C6G C20F C2F 113.2(3) . .
C6G C20F H20K 108.9 . .
C2F C20F H20K 108.9 . .
C6G C20F H20L 108.9 . .
C2F C20F H20L 108.9 . .
H20K C20F H20L 107.8 . .
C2G C20G C6H 113.2(3) . .
C2G C20G H20M 108.9 . .
C6H C20G H20M 108.9 . .
C2G C20G H20N 108.9 . .
C6H C20G H20N 108.9 . .
H20M C20G H20N 107.8 . .
C6E C20H C2H 113.4(3) . .
C6E C20H H20O 108.9 . .
C2H C20H H20O 108.9 . .
C6E C20H H20P 108.9 . .
C2H C20H H20P 108.9 . .
H20O C20H H20P 107.7 . .
C1A O1A H1A 109.5 . .
C1B O1B C9D 116.1(3) . 2_655
C1C O1C H1C 109.5 . .
C2 O1D C7D 115.5(2) . .
C1E O1E H1E 109.5 . .
C1F O1F C7F 116.3(3) . .
C1G O1G H1G 109.5 . .
C7H O1H C1H 116.4(3) . .
Cl1T C1T Cl2T 115.9(4) . .
Cl1T C1T H1T1 108.3 . .
Cl2T C1T H1T1 108.3 . .
Cl1T C1T H1T2 108.3 . .
Cl2T C1T H1T2 108.3 . .
H1T1 C1T H1T2 107.4 . .
Cl1S C1S Cl2S 119.2(4) . .
Cl1S C1S H1S1 107.4 . .
Cl2S C1S H1S1 107.4 . .
Cl1S C1S H1S2 107.6 . .
Cl2S C1S H1S2 107.6 . .
H1S1 C1S H1S2 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.362(4) .
C1A C6A 1.411(5) .
C1A C2A 1.388(5) .
C1B C6B 1.397(5) .
C1B C2B 1.381(5) .
C1B O1B 1.399(4) .
C1C O1C 1.357(4) .
C1C C6C 1.399(5) .
C1C C2C 1.407(5) .
C1E O1E 1.373(5) .
C1E C2E 1.373(5) .
C1E C6E 1.401(5) .
C1F C2F 1.384(5) .
C1F C6F 1.406(5) .
C1F O1F 1.392(4) .
C1G O1G 1.363(4) .
C1G C6G 1.395(5) .
C1G C2G 1.413(5) .
C1H C6H 1.407(5) .
C1H O1H 1.393(4) .
C1H C2H 1.386(5) .
C2 O1D 1.401(4) .
C2 C6D 1.388(5) .
C2 C2D 1.394(5) .
C2A C3A 1.392(5) .
C2A C20A 1.515(5) .
C2B C3B 1.392(5) .
C2B C20B 1.530(6) .
C2C C3C 1.379(6) .
C2C C20C 1.521(5) .
C2D C3D 1.389(5) .
C2D C20D 1.509(5) .
C2E C3E 1.351(6) .
C2E C20E 1.528(6) .
C2F C3F 1.382(5) .
C2F C20F 1.516(6) .
C2G C3G 1.391(6) .
C2G C20G 1.504(5) .
C2H C3H 1.395(5) .
C2H C20H 1.519(6) .
C3A C4A 1.383(6) .
C3A H3A 1.0000 .
C3B C4B 1.366(7) .
C3B H3B 1.0000 .
C3C C4C 1.380(7) .
C3C H3C 1.0000 .
C3D C4D 1.374(6) .
C3D H3D 1.0000 .
C3E C4E 1.399(8) .
C3E H3E 1.0000 .
C3F C4F 1.383(6) .
C3F H3F 1.0000 .
C3G C4G 1.380(7) .
C3G H3G 1.0000 .
C3H C4H 1.376(6) .
C3H H3H 1.0000 .
C4A C5A 1.390(6) .
C4A H4A 1.0000 .
C4B C5B 1.361(7) .
C4B H4B 1.0000 .
C4C C5C 1.375(7) .
C4C H4C 1.0000 .
C4D C5D 1.371(6) .
C4D H4D 1.0000 .
C4E C5E 1.384(7) .
C4E H4E 1.0000 .
C4F C5F 1.372(7) .
C4F H4F 1.0000 .
C4G C5G 1.397(7) .
C4G H4G 1.0000 .
C4H C5H 1.371(6) .
C4H H4H 1.0000 .
C5A C6A 1.385(5) .
C5A H5A 1.0000 .
C5B C6B 1.405(5) .
C5B H5B 1.0000 .
C5C C6C 1.387(6) .
C5C H5C 1.0000 .
C5D C6D 1.388(5) .
C5D H5D 1.0000 .
C5E C6E 1.383(6) .
C5E H5E 1.0000 .
C5F C6F 1.380(6) .
C5F H5F 1.0000 .
C5G C6G 1.376(6) .
C5G H5G 1.0000 .
C5H C6H 1.392(5) .
C5H H5H 1.0000 .
C6A C20D 1.512(5) .
C6B C20A 1.499(6) .
C6C C20B 1.520(6) .
C6D C20C 1.529(5) .
C6E C20H 1.505(6) .
C6F C20E 1.499(6) .
C6G C20F 1.523(6) .
C6H C20G 1.502(5) .
C7D O1D 1.438(4) .
C7D C8D 1.500(5) .
C7D H7D1 1.0000 .
C7D H7D2 1.0000 .
C7F O1F 1.434(5) .
C7F C8H 1.550(9) 2_756
C7F H7F1 1.0000 .
C7F H7F2 1.0000 .
C7H C8H 1.468(5) .
C7H O1H 1.486(4) .
C7H H7H1 1.0000 .
C7H H7H2 1.0000 .
C8D C9D 1.503(5) .
C8D H8D1 1.0000 .
C8D H8D2 1.0000 .
C8H C7F 1.550(9) 2_756
C8H H8H1 1.0000 .
C8H H8H2 1.0000 .
C9D O1B 1.425(4) 2_655
C9D H9D1 1.0000 .
C9D H9D2 1.0000 .
C20A H20A 1.0000 .
C20A H20B 1.0000 .
C20B H20C 1.0000 .
C20B H20D 1.0000 .
C20C H20E 1.0000 .
C20C H20F 1.0000 .
C20D H20G 1.0000 .
C20D H20H 1.0000 .
C20E H20I 1.0000 .
C20E H20J 1.0000 .
C20F H20K 1.0000 .
C20F H20L 1.0000 .
C20G H20M 1.0000 .
C20G H20N 1.0000 .
C20H H20O 1.0000 .
C20H H20P 1.0000 .
O1A H1A 1.0001 .
O1B C9D 1.425(4) 2_655
O1C H1C 1.0001 .
O1E H1E 1.0001 .
O1G H1G 1.0001 .
C1T Cl1T 1.687(7) .
C1T Cl2T 1.681(8) .
C1T H1T1 1.0000 .
C1T H1T2 1.0000 .
Cl1S C1S 1.752(5) .
Cl2S C1S 1.754(5) .
C1S H1S1 1.0000 .
C1S H1S2 1.0000 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139201986
