#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:41:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180515 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/84/7218421.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_7218421
loop_
_publ_author_name
'Liu, Jing Xin'
'Tao, Zhu'
'Lin, Rui-Lian'
'Sun, Wen-Qi'
'Xiao, Xin'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Zheng, Li-Mei'
_publ_section_title
;
 Self-assembly of cucurbit[8]uril-based polypseudorotaxanes using
 host--guest interactions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08636H
_journal_year                    2014
_chemical_formula_moiety         (C48H48N32O16)(C22H34N2)^2+^34(H2O)2Cl^-^
_chemical_formula_sum            'C70 H150 Cl2 N34 O50'
_chemical_formula_weight         2339.14
_chemical_melting_point          ?
_chemical_name_common            Q[8]HV2+
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.983(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.361(3)
_cell_length_b                   19.8427(10)
_cell_length_c                   31.175(2)
_cell_measurement_reflns_used    5583
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      16.00
_cell_measurement_theta_min      2.34
_cell_volume                     21331(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            168696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_platon_squeeze_details
'                                                               '
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         18776
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                7849
_reflns_number_total             18776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08636h2.cif
_cod_data_source_block           Q[8]HV2+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' 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 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        21331(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7218421
loop_
_symmetry_equiv_pos_as_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_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
O1 O 0.25581(4) 0.50778(9) 0.10231(6) 0.0841(5) Uani 1 1 d .
O2 O 0.40438(4) 0.37729(10) 0.16416(6) 0.0867(6) Uani 1 1 d .
O3 O 0.29401(4) 0.00138(9) 0.06255(7) 0.0921(6) Uani 1 1 d .
O4 O 0.25844(4) 0.39797(8) 0.19673(6) 0.0676(5) Uani 1 1 d .
O5 O 0.35655(4) 0.10901(9) 0.20404(7) 0.0928(6) Uani 1 1 d .
O6 O 0.14393(4) 0.12950(9) 0.00067(6) 0.0751(5) Uani 1 1 d .
O7 O 0.40070(4) 0.26637(9) 0.24469(6) 0.0823(5) Uani 1 1 d .
O8 O 0.21010(4) 0.23481(8) 0.14710(6) 0.0665(5) Uani 1 1 d .
O9 O -0.03964(4) 0.26794(11) 0.53689(6) 0.0931(7) Uani 1 1 d .
O10 O 0.17556(4) 0.50617(10) 0.68957(6) 0.0967(6) Uani 1 1 d .
O16 O 0.15128(4) 0.33106(9) 0.63059(6) 0.0724(5) Uani 1 1 d .
O15 O 0.08787(4) 0.44032(8) 0.40389(5) 0.0625(5) Uani 1 1 d .
O14 O -0.11399(4) 0.36017(9) 0.30026(6) 0.0802(6) Uani 1 1 d .
O13 O -0.00482(4) 0.34827(9) 0.34716(6) 0.0760(5) Uani 1 1 d .
O12 O 0.06602(4) 0.22983(9) 0.57342(6) 0.0758(5) Uani 1 1 d .
O11 O 0.10382(4) 0.60496(9) 0.45551(6) 0.0752(6) Uani 1 1 d .
N1 N 0.32067(4) 0.49011(9) 0.17346(7) 0.0659(6) Uani 1 1 d .
N2 N 0.30230(5) 0.51595(10) 0.09111(7) 0.0743(6) Uani 1 1 d .
N3 N 0.36037(4) 0.46418(11) 0.11464(7) 0.0692(6) Uani 1 1 d .
N4 N 0.38024(4) 0.44115(10) 0.19825(7) 0.0685(6) Uani 1 1 d .
N5 N 0.16865(4) 0.04350(10) -0.01845(7) 0.0662(6) Uani 1 1 d .
N6 N 0.20003(4) 0.07320(9) 0.06847(7) 0.0575(6) Uani 1 1 d .
N7 N 0.25935(5) 0.02221(10) 0.09311(8) 0.0704(6) Uani 1 1 d .
N8 N 0.29711(4) 0.08260(10) 0.17932(7) 0.0687(6) Uani 1 1 d .
N9 N 0.23892(4) 0.13241(10) 0.15597(7) 0.0575(6) Uani 1 1 d .
N10 N 0.33305(4) 0.15868(10) 0.24408(7) 0.0605(6) Uani 1 1 d .
N11 N 0.37984(4) 0.36579(10) 0.25767(7) 0.0636(6) Uani 1 1 d .
N12 N 0.32251(4) 0.41705(9) 0.23733(7) 0.0618(6) Uani 1 1 d .
N13 N 0.36393(4) 0.26847(10) 0.27411(7) 0.0625(6) Uani 1 1 d .
N14 N 0.30657(4) 0.32031(9) 0.25275(7) 0.0555(5) Uani 1 1 d .
N15 N 0.27467(4) 0.21166(9) 0.21974(7) 0.0531(6) Uani 1 1 d .
N16 N 0.22709(4) -0.00863(10) 0.00509(7) 0.0690(6) Uani 1 1 d .
N18 N -0.09770(5) 0.28334(11) 0.44953(7) 0.0748(7) Uani 1 1 d .
N17 N 0.12722(4) 0.68068(11) 0.64401(7) 0.0750(7) Uani 1 1 d .
N32 N 0.14407(4) 0.43163(9) 0.49378(6) 0.0536(6) Uani 1 1 d .
N31 N 0.10514(4) 0.34359(9) 0.45560(6) 0.0529(5) Uani 1 1 d .
N30 N 0.07370(4) 0.23288(9) 0.50732(7) 0.0612(6) Uani 1 1 d .
N29 N 0.13701(4) 0.63726(9) 0.54579(7) 0.0605(6) Uani 1 1 d .
N28 N 0.16725(4) 0.39116(10) 0.58392(7) 0.0627(6) Uani 1 1 d .
N27 N 0.15582(5) 0.54424(10) 0.52992(7) 0.0626(6) Uani 1 1 d .
N26 N 0.13150(4) 0.29873(9) 0.54500(7) 0.0602(6) Uani 1 1 d .
N25 N -0.04746(4) 0.23961(11) 0.45854(7) 0.0717(6) Uani 1 1 d .
N24 N -0.07701(4) 0.27835(11) 0.36546(7) 0.0698(6) Uani 1 1 d .
N23 N 0.18078(4) 0.50426(10) 0.62066(7) 0.0609(6) Uani 1 1 d .
N22 N 0.04610(4) 0.28307(9) 0.41835(7) 0.0593(6) Uani 1 1 d .
N21 N 0.16545(4) 0.59963(11) 0.63887(7) 0.0660(6) Uani 1 1 d .
N20 N 0.01458(4) 0.22080(11) 0.48041(7) 0.0730(7) Uani 1 1 d .
N19 N -0.01346(4) 0.26478(10) 0.38969(7) 0.0642(6) Uani 1 1 d .
C48 C 0.13902(5) 0.31754(12) 0.50824(9) 0.0582(7) Uani 1 1 d .
H48A H 0.1520 0.2816 0.5037 0.070 Uiso 1 1 calc R
C47 C 0.19487(6) 0.43632(14) 0.62831(9) 0.0692(8) Uani 1 1 d .
H47A H 0.2018 0.4188 0.6625 0.083 Uiso 1 1 calc R
H47B H 0.2182 0.4372 0.6319 0.083 Uiso 1 1 calc R
C46 C 0.18362(6) 0.55285(12) 0.58861(8) 0.0607(7) Uani 1 1 d .
H46A H 0.2101 0.5556 0.6011 0.073 Uiso 1 1 calc R
C45 C 0.15009(5) 0.33839(13) 0.59058(10) 0.0633(8) Uani 1 1 d .
C44 C 0.16468(5) 0.38156(12) 0.53566(9) 0.0634(7) Uani 1 1 d .
H44A H 0.1904 0.3740 0.5463 0.076 Uiso 1 1 calc R
C43 C 0.15930(6) 0.49810(12) 0.49797(8) 0.0646(7) Uani 1 1 d .
H43A H 0.1864 0.4940 0.5146 0.078 Uiso 1 1 calc R
H43B H 0.1456 0.5164 0.4611 0.078 Uiso 1 1 calc R
C42 C -0.08024(6) 0.23456(14) 0.39994(9) 0.0726(8) Uani 1 1 d .
H42A H -0.0850 0.1877 0.3872 0.087 Uiso 1 1 calc R
C41 C 0.16471(6) 0.64820(15) 0.67244(9) 0.0791(9) Uani 1 1 d .
H41A H 0.1842 0.6824 0.6843 0.095 Uiso 1 1 calc R
H41B H 0.1715 0.6259 0.7052 0.095 Uiso 1 1 calc R
C40 C 0.10977(5) 0.40859(12) 0.44651(8) 0.0520(7) Uani 1 1 d .
C39 C 0.05039(6) 0.22394(12) 0.44822(9) 0.0668(7) Uani 1 1 d .
H39A H 0.0590 0.1851 0.4390 0.080 Uiso 1 1 calc R
C38 C 0.12935(6) 0.59475(13) 0.50478(9) 0.0621(7) Uani 1 1 d .
C37 C 0.00917(6) 0.21313(13) 0.42976(9) 0.0711(8) Uani 1 1 d .
H37A H -0.0008 0.1682 0.4138 0.085 Uiso 1 1 calc R
C36 C 0.05294(6) 0.22860(12) 0.52580(10) 0.0647(7) Uani 1 1 d .
C35 C 0.11528(6) 0.23443(12) 0.54327(9) 0.0710(8) Uani 1 1 d .
H35A H 0.1242 0.2001 0.5314 0.085 Uiso 1 1 calc R
H35B H 0.1251 0.2230 0.5803 0.085 Uiso 1 1 calc R
C34 C 0.17136(5) 0.61922(13) 0.59965(9) 0.0641(8) Uani 1 1 d .
H34A H 0.1915 0.6539 0.6150 0.077 Uiso 1 1 calc R
C33 C -0.05990(6) 0.26399(15) 0.48665(10) 0.0792(9) Uani 1 1 d .
C32 C 0.00878(6) 0.30333(14) 0.38258(9) 0.0688(8) Uani 1 1 d .
C31 C 0.17399(6) 0.53436(17) 0.65332(10) 0.0766(9) Uani 1 1 d .
C30 C -0.05575(5) 0.25876(14) 0.34662(9) 0.0743(8) Uani 1 1 d .
H30A H -0.0639 0.2868 0.3155 0.089 Uiso 1 1 calc R
H30B H -0.0621 0.2124 0.3339 0.089 Uiso 1 1 calc R
C29 C 0.07401(5) 0.30242(12) 0.41101(9) 0.0650(7) Uani 1 1 d .
H29A H 0.0608 0.3271 0.3767 0.078 Uiso 1 1 calc R
H29B H 0.0850 0.2621 0.4081 0.078 Uiso 1 1 calc R
C28 C -0.11472(6) 0.26405(14) 0.39319(9) 0.0740(8) Uani 1 1 d .
H28A H -0.1354 0.2307 0.3784 0.089 Uiso 1 1 calc R
C27 C -0.10687(6) 0.32324(14) 0.33659(10) 0.0736(9) Uani 1 1 d .
C26 C 0.12104(5) 0.70317(14) 0.53352(9) 0.0719(8) Uani 1 1 d .
H26A H 0.1051 0.7103 0.4940 0.086 Uiso 1 1 calc R
H26B H 0.1421 0.7355 0.5514 0.086 Uiso 1 1 calc R
C25 C -0.01429(6) 0.19512(14) 0.48465(10) 0.0809(9) Uani 1 1 d .
H25A H -0.0230 0.1511 0.4674 0.097 Uiso 1 1 calc R
H25B H -0.0024 0.1898 0.5233 0.097 Uiso 1 1 calc R
C24 C 0.29924(5) 0.15374(12) 0.24153(9) 0.0580(7) Uani 1 1 d .
H24A H 0.3065 0.1403 0.2772 0.070 Uiso 1 1 calc R
C23 C 0.23868(5) 0.19790(13) 0.17216(8) 0.0571(7) Uani 1 1 d .
C22 C 0.34833(5) 0.31785(12) 0.28901(8) 0.0546(7) Uani 1 1 d .
H22A H 0.3594 0.3135 0.3277 0.065 Uiso 1 1 calc R
C21 C 0.28217(5) 0.27064(12) 0.25190(8) 0.0581(7) Uani 1 1 d .
H21A H 0.2945 0.2569 0.2895 0.070 Uiso 1 1 calc R
H21B H 0.2576 0.2916 0.2372 0.070 Uiso 1 1 calc R
C20 C 0.27459(5) 0.09804(12) 0.19678(9) 0.0600(7) Uani 1 1 d .
H20A H 0.2707 0.0585 0.2116 0.072 Uiso 1 1 calc R
C19 C 0.36702(5) 0.19767(13) 0.28623(10) 0.0678(8) Uani 1 1 d .
H19A H 0.3717 0.1922 0.3209 0.081 Uiso 1 1 calc R
H19B H 0.3893 0.1796 0.2911 0.081 Uiso 1 1 calc R
C18 C 0.38318(6) 0.29721(14) 0.25740(9) 0.0659(8) Uani 1 1 d .
C17 C 0.35946(5) 0.38512(13) 0.27810(9) 0.0651(8) Uani 1 1 d .
H17A H 0.3759 0.4123 0.3117 0.078 Uiso 1 1 calc R
C16 C 0.33127(6) 0.11710(13) 0.20871(10) 0.0692(8) Uani 1 1 d .
C15 C 0.22003(6) 0.01213(13) 0.07259(9) 0.0650(8) Uani 1 1 d .
H15A H 0.2187 -0.0232 0.0933 0.078 Uiso 1 1 calc R
C14 C 0.28911(6) 0.50590(12) 0.12021(9) 0.0680(7) Uani 1 1 d .
C13 C 0.35684(6) 0.50054(13) 0.18310(9) 0.0708(8) Uani 1 1 d .
H13A H 0.3719 0.5375 0.2091 0.085 Uiso 1 1 calc R
C12 C 0.40251(5) 0.41096(13) 0.25274(9) 0.0674(8) Uani 1 1 d .
H12A H 0.4244 0.3867 0.2603 0.081 Uiso 1 1 calc R
H12B H 0.4126 0.4464 0.2801 0.081 Uiso 1 1 calc R
C11 C 0.19817(6) -0.00827(12) 0.01236(9) 0.0660(7) Uani 1 1 d .
H11A H 0.1864 -0.0529 0.0050 0.079 Uiso 1 1 calc R
C10 C 0.20311(5) 0.09705(12) 0.11489(9) 0.0620(7) Uani 1 1 d .
H10A H 0.2010 0.0589 0.1323 0.074 Uiso 1 1 calc R
H10B H 0.1815 0.1270 0.1014 0.074 Uiso 1 1 calc R
C9 C 0.34389(6) 0.51707(13) 0.12571(9) 0.0740(8) Uani 1 1 d .
H9A H 0.3534 0.5614 0.1252 0.089 Uiso 1 1 calc R
C8 C 0.16826(6) 0.08575(13) 0.01526(9) 0.0615(7) Uani 1 1 d .
C7 C 0.22241(6) -0.04801(14) -0.03763(9) 0.0798(8) Uani 1 1 d .
H7A H 0.2115 -0.0915 -0.0399 0.096 Uiso 1 1 calc R
H7B H 0.2477 -0.0558 -0.0277 0.096 Uiso 1 1 calc R
C6 C 0.31800(6) 0.48520(12) 0.21714(9) 0.0716(8) Uani 1 1 d .
H6A H 0.2930 0.5024 0.2038 0.086 Uiso 1 1 calc R
H6B H 0.3378 0.5135 0.2476 0.086 Uiso 1 1 calc R
C5 C 0.29244(6) 0.37981(12) 0.22543(8) 0.0550(7) Uani 1 1 d .
C4 C 0.38391(6) 0.42228(14) 0.15988(10) 0.0700(8) Uani 1 1 d .
C3 C 0.29171(6) 0.01956(14) 0.15131(10) 0.0803(9) Uani 1 1 d .
H3A H 0.3151 0.0094 0.1563 0.096 Uiso 1 1 calc R
H3B H 0.2875 -0.0166 0.1680 0.096 Uiso 1 1 calc R
C2 C 0.13329(6) 0.03002(15) -0.07463(9) 0.0763(9) Uani 1 1 d .
H2A H 0.1242 -0.0151 -0.0763 0.092 Uiso 1 1 calc R
H2B H 0.1133 0.0616 -0.0839 0.092 Uiso 1 1 calc R
C1 C 0.26292(6) 0.00408(13) 0.05388(10) 0.0720(8) Uani 1 1 d .
N34 N -0.04699(3) 0.46538(7) -0.19229(5) 0.0807(7) Uani 1 1 d GD
C55 C -0.05248(4) 0.39928(8) -0.21066(6) 0.0821(9) Uani 1 1 d GD
H55A H -0.0769 0.3796 -0.2306 0.099 Uiso 1 1 calc R
C59 C -0.02148(6) 0.36260(8) -0.19926(8) 0.0944(10) Uani 1 1 d GD
H59A H -0.0252 0.3184 -0.2116 0.113 Uiso 1 1 calc R
C58 C 0.01501(5) 0.39202(10) -0.16949(9) 0.1121(11) Uani 1 1 d GD
C57 C 0.02050(3) 0.45812(11) -0.15112(8) 0.1323(12) Uani 1 1 d GD
H57A H 0.0449 0.4778 -0.1312 0.159 Uiso 1 1 calc R
C56 C -0.01050(4) 0.49480(8) -0.16252(6) 0.1146(11) Uani 1 1 d GD
H56A H -0.0068 0.5390 -0.1502 0.138 Uiso 1 1 calc R
C54 C -0.08026(7) 0.50318(14) -0.20398(11) 0.0972(10) Uani 1 1 d D
H54A H -0.1035 0.4934 -0.2412 0.117 Uiso 1 1 calc R
H54B H -0.0753 0.5512 -0.2013 0.117 Uiso 1 1 calc R
C53 C -0.08609(8) 0.48329(16) -0.16367(10) 0.1036(10) Uani 1 1 d D
H53A H -0.1112 0.4996 -0.1766 0.124 Uiso 1 1 calc R
H53B H -0.0864 0.4345 -0.1621 0.124 Uiso 1 1 calc R
C52 C -0.05585(9) 0.5096(2) -0.10757(12) 0.1473(14) Uani 1 1 d D
H52A H -0.0510 0.5561 -0.1114 0.177 Uiso 1 1 calc R
H52B H -0.0322 0.4847 -0.0923 0.177 Uiso 1 1 calc R
C49 C -0.06245(9) 0.4521(3) 0.00272(15) 0.204(2) Uani 1 1 d D
H49A H -0.0633 0.4074 0.0136 0.307 Uiso 1 1 calc R
H49B H -0.0853 0.4764 -0.0092 0.307 Uiso 1 1 calc R
H49C H -0.0399 0.4751 0.0335 0.307 Uiso 1 1 calc R
C51 C -0.06195(10) 0.5085(3) -0.06529(17) 0.205(2) Uani 1 1 d D
H51A H -0.0424 0.5372 -0.0348 0.246 Uiso 1 1 calc R
H51B H -0.0870 0.5287 -0.0818 0.246 Uiso 1 1 calc R
C50 C -0.06068(10) 0.4484(2) -0.04442(17) 0.2032(17) Uani 1 1 d D
H50A H -0.0369 0.4256 -0.0314 0.244 Uiso 1 1 calc R
H50B H -0.0822 0.4212 -0.0738 0.244 Uiso 1 1 calc R
C63 C 0.04698(3) 0.35698(13) -0.15894(6) 0.1463(15) Uani 1 1 d GD
C62 C 0.07262(5) 0.39146(14) -0.16248(7) 0.196(2) Uani 1 1 d GD
H62A H 0.0676 0.4360 -0.1745 0.235 Uiso 1 1 calc R
C61 C 0.10572(5) 0.35942(17) -0.14806(8) 0.237(3) Uani 1 1 d GD
H61A H 0.1229 0.3825 -0.1504 0.285 Uiso 1 1 calc R
N33 N 0.11318(5) 0.29290(17) -0.13011(9) 0.2296(16) Uani 1 1 d GD
C64 C 0.08754(7) 0.25842(13) -0.12657(10) 0.266(2) Uani 1 1 d GD
H64A H 0.0925 0.2139 -0.1146 0.319 Uiso 1 1 calc R
C60 C 0.05444(5) 0.29046(13) -0.14099(8) 0.1993(18) Uani 1 1 d GD
H60A H 0.0373 0.2674 -0.1386 0.239 Uiso 1 1 calc R
C66 C 0.28019(11) 0.3106(3) 0.11733(16) 0.1946(19) Uani 1 1 d DU
H66A H 0.3028 0.3253 0.1221 0.292 Uiso 1 1 calc R
H66B H 0.2836 0.2646 0.1292 0.292 Uiso 1 1 calc R
H66C H 0.2766 0.3385 0.1389 0.292 Uiso 1 1 calc R
C69 C 0.18812(13) 0.3157(3) -0.0370(2) 0.257(3) Uani 1 1 d DU
H69A H 0.1691 0.3514 -0.0514 0.309 Uiso 1 1 calc R
H69B H 0.2069 0.3265 -0.0424 0.309 Uiso 1 1 calc R
C67 C 0.24605(19) 0.3158(5) 0.0589(3) 0.342(4) Uani 1 1 d DU
H67A H 0.2442 0.3638 0.0521 0.410 Uiso 1 1 calc R
H67B H 0.2553 0.2968 0.0404 0.410 Uiso 1 1 calc R
C71 C 0.14750(9) 0.2611(3) -0.11826(17) 0.325(3) Uani 1 1 d D
H71A H 0.1602 0.2904 -0.1274 0.390 Uiso 1 1 calc R
H71B H 0.1413 0.2185 -0.1374 0.390 Uiso 1 1 calc R
C70 C 0.17125(18) 0.2517(3) -0.0574(2) 0.297(4) Uani 1 1 d DU
H70A H 0.1551 0.2398 -0.0475 0.357 Uiso 1 1 calc R
H70B H 0.1909 0.2172 -0.0439 0.357 Uiso 1 1 calc R
C68 C 0.2078(2) 0.2961(5) 0.0254(3) 0.391(4) Uani 1 1 d DU
H68A H 0.1944 0.3185 0.0367 0.470 Uiso 1 1 calc R
H68B H 0.2061 0.2479 0.0284 0.470 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'
N N 0.0061 0.0033 '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
C14 N1 C6 122.0(2) . .
C14 N1 C13 111.8(2) . .
C6 N1 C13 123.47(17) . .
C14 N2 C9 112.78(19) . .
C14 N2 C7 119.92(19) . 7
C9 N2 C7 122.9(2) . 7
C4 N3 C9 111.4(2) . .
C4 N3 C2 119.7(2) . 7
C9 N3 C2 123.5(2) . 7
C4 N4 C13 113.5(2) . .
C4 N4 C12 123.1(2) . .
C13 N4 C12 122.7(2) . .
C8 N5 C11 111.81(18) . .
C8 N5 C2 120.98(19) . .
C11 N5 C2 120.2(2) . .
C8 N6 C10 122.18(19) . .
C8 N6 C15 111.39(19) . .
C10 N6 C15 120.98(18) . .
C1 N7 C3 121.9(2) . .
C1 N7 C15 110.62(18) . .
C3 N7 C15 121.4(2) . .
C16 N8 C20 112.4(2) . .
C16 N8 C3 121.9(2) . .
C20 N8 C3 121.2(2) . .
C23 N9 C20 112.15(16) . .
C23 N9 C10 121.12(17) . .
C20 N9 C10 122.61(19) . .
C16 N10 C19 124.3(2) . .
C16 N10 C24 112.87(18) . .
C19 N10 C24 122.2(2) . .
C18 N11 C12 122.5(2) . .
C18 N11 C17 111.5(2) . .
C12 N11 C17 124.0(2) . .
C5 N12 C17 112.23(19) . .
C5 N12 C6 123.06(17) . .
C17 N12 C6 124.15(18) . .
C18 N13 C22 112.4(2) . .
C18 N13 C19 121.7(2) . .
C22 N13 C19 124.6(2) . .
C5 N14 C22 112.34(18) . .
C5 N14 C21 122.32(16) . .
C22 N14 C21 124.54(17) . .
C23 N15 C24 112.26(18) . .
C23 N15 C21 121.52(18) . .
C24 N15 C21 123.44(15) . .
C1 N16 C11 110.7(2) . .
C1 N16 C7 121.3(2) . .
C11 N16 C7 121.62(18) . .
C33 N18 C26 121.4(2) . 5_566
C33 N18 C28 112.1(2) . .
C26 N18 C28 122.54(16) 5_566 .
C27 N17 C28 112.0(2) 5_566 5_566
C27 N17 C41 121.7(2) 5_566 .
C28 N17 C41 123.1(2) 5_566 .
C40 N32 C44 113.07(18) . .
C40 N32 C43 122.69(17) . .
C44 N32 C43 123.93(15) . .
C40 N31 C29 120.81(16) . .
C40 N31 C48 112.76(15) . .
C29 N31 C48 124.59(18) . .
C36 N30 C35 123.37(19) . .
C36 N30 C39 113.51(17) . .
C35 N30 C39 122.3(2) . .
C38 N29 C26 121.43(18) . .
C38 N29 C34 113.12(19) . .
C26 N29 C34 121.90(19) . .
C45 N28 C47 122.7(2) . .
C45 N28 C44 111.4(2) . .
C47 N28 C44 122.80(19) . .
C38 N27 C43 120.26(18) . .
C38 N27 C46 112.7(2) . .
C43 N27 C46 125.53(18) . .
C45 N26 C48 113.1(2) . .
C45 N26 C35 120.6(2) . .
C48 N26 C35 124.1(2) . .
C33 N25 C25 121.7(2) . .
C33 N25 C42 109.70(18) . .
C25 N25 C42 121.5(2) . .
C27 N24 C30 121.3(2) . .
C27 N24 C42 111.8(2) . .
C30 N24 C42 122.1(2) . .
C31 N23 C47 124.1(2) . .
C31 N23 C46 112.2(2) . .
C47 N23 C46 121.3(2) . .
C32 N22 C39 111.89(19) . .
C32 N22 C29 121.2(2) . .
C39 N22 C29 122.89(17) . .
C31 N21 C41 122.1(2) . .
C31 N21 C34 112.1(2) . .
C41 N21 C34 122.1(2) . .
C36 N20 C37 112.5(2) . .
C36 N20 C25 122.3(2) . .
C37 N20 C25 120.59(18) . .
C32 N19 C37 111.11(18) . .
C32 N19 C30 122.08(19) . .
C37 N19 C30 122.04(19) . .
N26 C48 N31 113.62(17) . .
N26 C48 C44 103.41(19) . .
N31 C48 C44 102.09(17) . .
N23 C47 N28 113.80(16) . .
N27 C46 N23 114.95(18) . .
N27 C46 C34 104.19(17) . .
N23 C46 C34 102.6(2) . .
O16 C45 N26 127.3(2) . .
O16 C45 N28 124.6(2) . .
N26 C45 N28 108.1(2) . .
N32 C44 N28 116.5(2) . .
N32 C44 C48 103.91(15) . .
N28 C44 C48 103.33(19) . .
N27 C43 N32 113.4(2) . .
N25 C42 N24 113.61(18) . .
N25 C42 C28 105.7(2) . .
N24 C42 C28 103.0(2) . .
N21 C41 N17 113.24(17) . .
O15 C40 N31 126.51(18) . .
O15 C40 N32 125.8(2) . .
N31 C40 N32 107.63(17) . .
N22 C39 N30 115.00(18) . .
N22 C39 C37 103.23(17) . .
N30 C39 C37 102.8(2) . .
O11 C38 N27 129.0(2) . .
O11 C38 N29 123.7(2) . .
N27 C38 N29 107.24(17) . .
N19 C37 N20 114.9(2) . .
N19 C37 C39 104.0(2) . .
N20 C37 C39 103.49(17) . .
O12 C36 N30 126.11(19) . .
O12 C36 N20 126.4(2) . .
N30 C36 N20 107.5(2) . .
N30 C35 N26 114.34(18) . .
N29 C34 N21 115.50(18) . .
N29 C34 C46 102.48(18) . .
N21 C34 C46 103.6(2) . .
O9 C33 N18 126.2(3) . .
O9 C33 N25 124.7(2) . .
N18 C33 N25 109.2(2) . .
O13 C32 N22 127.3(2) . .
O13 C32 N19 123.2(2) . .
N22 C32 N19 109.5(2) . .
O10 C31 N21 126.2(3) . .
O10 C31 N23 125.2(3) . .
N21 C31 N23 108.6(2) . .
N24 C30 N19 113.02(18) . .
N22 C29 N31 113.14(19) . .
N17 C28 N18 114.7(2) 5_566 .
N17 C28 C42 104.5(2) 5_566 .
N18 C28 C42 102.70(16) . .
O14 C27 N24 125.8(3) . .
O14 C27 N17 126.2(2) . 5_566
N24 C27 N17 108.0(2) . 5_566
N29 C26 N18 114.8(2) . 5_566
N25 C25 N20 112.0(2) . .
N15 C24 N10 115.09(19) . .
N15 C24 C20 104.39(15) . .
N10 C24 C20 102.40(19) . .
O8 C23 N15 127.5(2) . .
O8 C23 N9 124.37(18) . .
N15 C23 N9 108.11(17) . .
N13 C22 N14 114.38(17) . .
N13 C22 C17 103.6(2) . .
N14 C22 C17 103.34(16) . .
N15 C21 N14 114.09(19) . .
N9 C20 N8 114.01(19) . .
N9 C20 C24 102.57(18) . .
N8 C20 C24 103.05(17) . .
N13 C19 N10 114.19(17) . .
O7 C18 N11 126.0(3) . .
O7 C18 N13 125.7(2) . .
N11 C18 N13 108.4(2) . .
N12 C17 N11 114.00(19) . .
N12 C17 C22 103.39(16) . .
N11 C17 C22 104.1(2) . .
O5 C16 N10 126.3(2) . .
O5 C16 N8 124.5(2) . .
N10 C16 N8 109.1(2) . .
N7 C15 N6 114.95(19) . .
N7 C15 C11 103.7(2) . .
N6 C15 C11 103.35(17) . .
O1 C14 N2 126.7(2) . .
O1 C14 N1 125.9(3) . .
N2 C14 N1 107.4(2) . .
N4 C13 N1 115.3(2) . .
N4 C13 C9 102.8(2) . .
N1 C13 C9 103.64(17) . .
N11 C12 N4 112.24(16) . .
N16 C11 N5 115.0(2) . .
N16 C11 C15 104.80(17) . .
N5 C11 C15 103.65(19) . .
N6 C10 N9 113.83(19) . .
N2 C9 N3 114.51(19) . .
N2 C9 C13 103.6(2) . .
N3 C9 C13 104.5(2) . .
O6 C8 N5 126.0(2) . .
O6 C8 N6 125.1(2) . .
N5 C8 N6 108.9(2) . .
N16 C7 N2 113.0(2) . 7
N1 C6 N12 113.7(2) . .
O4 C5 N12 125.8(2) . .
O4 C5 N14 125.7(2) . .
N12 C5 N14 108.42(17) . .
O2 C4 N4 126.8(2) . .
O2 C4 N3 125.7(3) . .
N4 C4 N3 107.5(2) . .
N7 C3 N8 112.4(2) . .
N3 C2 N5 111.96(18) 7 .
O3 C1 N16 126.6(3) . .
O3 C1 N7 123.8(2) . .
N16 C1 N7 109.5(2) . .
C55 N34 C56 120.0 . .
C55 N34 C54 119.14(13) . .
C56 N34 C54 120.85(13) . .
N34 C55 C59 120.0 . .
C58 C59 C55 120.0 . .
C57 C58 C59 120.0 . .
C57 C58 C63 118.43(16) . .
C59 C58 C63 121.53(16) . .
C58 C57 C56 120.0 . .
C57 C56 N34 120.0 . .
N34 C54 C53 109.5(2) . .
C52 C53 C54 113.3(3) . .
C53 C52 C51 120.2(3) . .
C50 C51 C52 117.5(5) . .
C51 C50 C49 114.3(5) . .
C62 C63 C60 120.0 . .
C62 C63 C58 119.24(16) . .
C60 C63 C58 120.56(16) . .
C61 C62 C63 120.0 . .
C62 C61 N33 120.0 . .
C64 N33 C61 120.0 . .
C64 N33 C71 122.7(3) . .
C61 N33 C71 117.2(3) . .
N33 C64 C60 120.0 . .
C64 C60 C63 120.0 . .
C70 C69 C68 93.5(6) . .
C68 C67 C66 137.7(8) . .
N33 C71 C70 99.5(4) . .
C69 C70 C71 102.2(6) . .
C67 C68 C69 109.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C14 1.207(3) .
O2 C4 1.219(3) .
O3 C1 1.229(3) .
O4 C5 1.228(2) .
O5 C16 1.229(3) .
O6 C8 1.228(3) .
O7 C18 1.234(3) .
O8 C23 1.228(2) .
O9 C33 1.223(3) .
O10 C31 1.223(3) .
O16 C45 1.223(3) .
O15 C40 1.217(2) .
O14 C27 1.212(3) .
O13 C32 1.241(3) .
O12 C36 1.207(3) .
O11 C38 1.223(2) .
N1 C14 1.375(3) .
N1 C6 1.442(3) .
N1 C13 1.450(3) .
N2 C14 1.369(3) .
N2 C9 1.437(3) .
N2 C7 1.445(3) 7
N3 C4 1.385(3) .
N3 C9 1.440(3) .
N3 C2 1.446(3) 7
N4 C4 1.358(3) .
N4 C13 1.440(3) .
N4 C12 1.452(3) .
N5 C8 1.353(3) .
N5 C11 1.453(3) .
N5 C2 1.464(2) .
N6 C8 1.363(2) .
N6 C10 1.445(3) .
N6 C15 1.459(3) .
N7 C1 1.376(3) .
N7 C3 1.442(3) .
N7 C15 1.445(3) .
N8 C16 1.363(3) .
N8 C20 1.439(3) .
N8 C3 1.456(3) .
N9 C23 1.397(3) .
N9 C20 1.433(2) .
N9 C10 1.448(2) .
N10 C16 1.339(3) .
N10 C19 1.451(3) .
N10 C24 1.455(3) .
N11 C18 1.369(3) .
N11 C12 1.426(3) .
N11 C17 1.447(3) .
N12 C5 1.357(3) .
N12 C17 1.443(2) .
N12 C6 1.451(3) .
N13 C18 1.373(3) .
N13 C22 1.435(3) .
N13 C19 1.439(3) .
N14 C5 1.357(3) .
N14 C22 1.441(2) .
N14 C21 1.452(3) .
N15 C23 1.358(2) .
N15 C24 1.428(3) .
N15 C21 1.437(3) .
N16 C1 1.364(3) .
N16 C11 1.436(3) .
N16 C7 1.442(3) .
N18 C33 1.362(3) .
N18 C26 1.453(3) 5_566
N18 C28 1.461(3) .
N17 C27 1.369(4) 5_566
N17 C28 1.430(3) 5_566
N17 C41 1.453(3) .
N32 C40 1.369(2) .
N32 C44 1.423(3) .
N32 C43 1.450(3) .
N31 C40 1.364(3) .
N31 C29 1.446(2) .
N31 C48 1.455(2) .
N30 C36 1.362(3) .
N30 C35 1.435(2) .
N30 C39 1.449(3) .
N29 C38 1.384(3) .
N29 C26 1.420(3) .
N29 C34 1.432(2) .
N28 C45 1.385(3) .
N28 C47 1.444(3) .
N28 C44 1.448(3) .
N27 C38 1.356(3) .
N27 C43 1.431(3) .
N27 C46 1.435(2) .
N26 C45 1.358(3) .
N26 C48 1.430(3) .
N26 C35 1.449(3) .
N25 C33 1.384(4) .
N25 C25 1.449(3) .
N25 C42 1.456(3) .
N24 C27 1.363(3) .
N24 C30 1.443(3) .
N24 C42 1.458(3) .
N23 C31 1.368(3) .
N23 C47 1.441(3) .
N23 C46 1.450(3) .
N22 C32 1.350(3) .
N22 C39 1.434(3) .
N22 C29 1.446(3) .
N21 C31 1.345(4) .
N21 C41 1.438(3) .
N21 C34 1.456(3) .
N20 C36 1.376(2) .
N20 C37 1.448(3) .
N20 C25 1.460(3) .
N19 C32 1.372(3) .
N19 C37 1.429(3) .
N19 C30 1.472(2) .
C48 C44 1.554(3) .
C46 C34 1.544(3) .
C42 C28 1.524(3) .
C39 C37 1.548(3) .
C28 N17 1.430(3) 5_566
C27 N17 1.369(4) 5_566
C26 N18 1.453(3) 5_566
C24 C20 1.563(3) .
C22 C17 1.534(3) .
C15 C11 1.530(3) .
C13 C9 1.531(3) .
C7 N2 1.445(3) 7
C2 N3 1.446(3) 7
N34 C55 1.3900 .
N34 C56 1.3900 .
N34 C54 1.482(3) .
C55 C59 1.3900 .
C59 C58 1.3900 .
C58 C57 1.3900 .
C58 C63 1.420(2) .
C57 C56 1.3900 .
C54 C53 1.487(4) .
C53 C52 1.476(4) .
C52 C51 1.503(6) .
C49 C50 1.522(6) .
C51 C50 1.344(6) .
C63 C62 1.3900 .
C63 C60 1.3900 .
C62 C61 1.3900 .
C61 N33 1.3900 .
N33 C64 1.3900 .
N33 C71 1.464(4) .
C64 C60 1.3900 .
C66 C67 1.467(6) .
C69 C70 1.406(7) .
C69 C68 1.599(9) .
C67 C68 1.374(9) .
C71 C70 1.493(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.005 -0.011 7978 3095 34(H2O)2Cl^-^
2 0.473 0.092 0.055 8 1 ' '
3 0.973 0.592 0.055 8 1 ' '
4 0.250 0.156 0.064 7 0 ' '
5 0.750 0.656 0.064 7 0 ' '
6 0.027 0.592 0.445 8 0 ' '
7 0.527 0.092 0.445 8 0 ' '
8 0.250 0.656 0.436 7 0 ' '
9 0.750 0.156 0.436 7 0 ' '
10 0.473 0.908 0.555 8 1 ' '
11 0.973 0.408 0.555 8 1 ' '
12 0.250 0.844 0.564 7 0 ' '
13 0.750 0.344 0.564 7 0 ' '
14 0.027 0.408 0.945 9 0 ' '
15 0.527 0.908 0.945 9 0 ' '
16 0.250 0.344 0.936 7 0 ' '
17 0.750 0.844 0.936 7 0 ' '
