#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:24:03 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181603 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224340.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_7224340
loop_
_publ_author_name
'Wang, Chuan-Zeng'
'Zhao, Wen-Xuan'
'Shen, Fang-Fang'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xiao, Xin'
'Tao, Zhu'
_publ_section_title
;
 Methyl-substituted cucurbit[6]uril-based microporous supramolecular
 frameworks for highly selective Et2O/CH3OH adsorption
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2112
_journal_paper_doi               10.1039/C5CE02414E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C42 H48 Ca N24 O23, Cd Cl4, 7(H2 O)'
_chemical_formula_sum            'C42 H70 Ca Cd Cl4 N24 O23'
_chemical_formula_weight         1573.50
_chemical_name_common            wcz
_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
_audit_update_record
;
2016-02-16 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 128.436(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.74(2)
_cell_length_b                   15.068(12)
_cell_length_c                   19.967(16)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     6302(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ?
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1990P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2904
_refine_ls_wR_factor_ref         0.3397
_reflns_number_gt                2275
_reflns_number_total             5517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02414e2.cif
_cod_data_source_block           Ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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.

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

 Adding full bibliography for 7224340--7224341.cif.
;
_cod_original_cell_volume        6301(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7224340
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
Cd1 Cd 0.47272(7) 0.21814(10) -0.25957(11) 0.1038(7) Uani 0.50 1 d P
Cl1 Cl 0.51571(18) 0.1344(2) -0.1362(3) 0.1440(13) Uani 1 1 d .
Cl2 Cl 0.3574(3) 0.2306(4) -0.3318(4) 0.1136(18) Uani 0.50 1 d P
Cl3 Cl 0.5000 0.3654(4) -0.2500 0.230(4) Uani 1 2 d S
O1W O 0.5999(3) 0.2348(5) 0.2897(4) 0.103(2) Uani 1 1 d .
O2W O 0.5521(3) 0.0573(5) 0.2193(4) 0.103(2) Uani 1 1 d .
Ca1 Ca 0.5000 0.16235(16) 0.2500 0.0665(7) Uani 1 2 d S
C1 C 0.3945(4) 0.0648(6) 0.0440(5) 0.072(2) Uani 1 1 d .
C2 C 0.3230(4) -0.0056(7) -0.0875(5) 0.086(3) Uani 1 1 d .
H2 H 0.3298 -0.0671 -0.0978 0.103 Uiso 1 1 calc R
C3 C 0.3622(4) 0.0602(7) -0.0948(5) 0.077(3) Uani 1 1 d .
C4 C 0.2541(4) 0.0976(7) -0.1923(5) 0.078(3) Uani 1 1 d .
C5 C 0.4558(4) 0.1624(7) 0.0206(5) 0.078(3) Uani 1 1 d .
H5A H 0.4906 0.1526 0.0815 0.093 Uiso 1 1 calc R
H5B H 0.4729 0.1524 -0.0102 0.093 Uiso 1 1 calc R
C6 C 0.3266(5) 0.2006(9) -0.1904(6) 0.102(4) Uani 1 1 d .
H6A H 0.2883 0.2135 -0.2488 0.122 Uiso 1 1 calc R
H6B H 0.3609 0.1852 -0.1932 0.122 Uiso 1 1 calc R
C7 C 0.4439(3) 0.2999(6) 0.0721(5) 0.059(2) Uani 1 1 d .
C8 C 0.4100(4) 0.3046(7) -0.0662(5) 0.081(3) Uani 1 1 d .
C9 C 0.4003(4) 0.3969(6) -0.0426(5) 0.073(2) Uani 1 1 d .
H9 H 0.4266 0.4422 -0.0438 0.087 Uiso 1 1 calc R
C10 C 0.3016(5) 0.3474(8) -0.1667(6) 0.081(3) Uani 1 1 d .
C11 C 0.4341(4) 0.4556(6) 0.0992(5) 0.081(3) Uani 1 1 d .
H11A H 0.4663 0.4367 0.1586 0.098 Uiso 1 1 calc R
H11B H 0.4516 0.5063 0.0890 0.098 Uiso 1 1 calc R
C12 C 0.3036(4) 0.4977(8) -0.1192(6) 0.096(3) Uani 1 1 d .
H12A H 0.3321 0.5450 -0.1112 0.115 Uiso 1 1 calc R
H12B H 0.2639 0.5020 -0.1780 0.115 Uiso 1 1 calc R
C13 C 0.3667(4) 0.4707(6) 0.1471(6) 0.078(3) Uani 1 1 d .
C14 C 0.3325(4) 0.5521(6) 0.0227(6) 0.082(3) Uani 1 1 d .
C15 C 0.2894(4) 0.5715(6) 0.0490(6) 0.088(3) Uani 1 1 d .
H15 H 0.2892 0.6354 0.0605 0.105 Uiso 1 1 calc R
C16 C 0.2273(5) 0.5133(6) -0.0926(6) 0.082(3) Uani 1 1 d .
C17 C 0.2010(5) -0.0263(6) -0.1787(6) 0.085(3) Uani 1 1 d .
H17A H 0.1651 -0.0052 -0.2358 0.102 Uiso 1 1 calc R
H17B H 0.2075 -0.0892 -0.1837 0.102 Uiso 1 1 calc R
C18 C 0.1673(4) 0.5567(7) -0.0417(6) 0.085(3) Uani 1 1 d .
H18A H 0.1677 0.6166 -0.0223 0.102 Uiso 1 1 calc R
H18B H 0.1321 0.5537 -0.1032 0.102 Uiso 1 1 calc R
C19 C 0.3966(6) 0.0154(9) -0.1239(8) 0.133(5) Uani 1 1 d .
H19A H 0.4277 -0.0263 -0.0805 0.200 Uiso 1 1 calc R
H19B H 0.4182 0.0599 -0.1328 0.200 Uiso 1 1 calc R
H19C H 0.3659 -0.0161 -0.1770 0.200 Uiso 1 1 calc R
C20 C 0.4552(7) 0.3174(10) -0.0917(10) 0.144(5) Uani 1 1 d .
H20A H 0.4336 0.3538 -0.1428 0.216 Uiso 1 1 calc R
H20B H 0.4651 0.2600 -0.1028 0.216 Uiso 1 1 calc R
H20C H 0.4944 0.3464 -0.0453 0.216 Uiso 1 1 calc R
C21 C 0.3658(7) 0.6293(12) 0.0211(12) 0.190(7) Uani 1 1 d .
H21A H 0.3950 0.6541 0.0781 0.285 Uiso 1 1 calc R
H21B H 0.3348 0.6739 -0.0176 0.285 Uiso 1 1 calc R
H21C H 0.3896 0.6105 0.0017 0.285 Uiso 1 1 calc R
N1 N 0.3442(3) 0.0050(5) -0.0006(4) 0.075(2) Uani 1 1 d .
N2 N 0.4061(3) 0.0964(5) -0.0081(4) 0.076(2) Uani 1 1 d .
N3 N 0.2572(3) 0.0217(5) -0.1511(4) 0.076(2) Uani 1 1 d .
N4 N 0.3140(3) 0.1249(6) -0.1585(4) 0.081(2) Uani 1 1 d .
N5 N 0.4361(3) 0.2532(5) 0.0090(4) 0.0686(18) Uani 1 1 d .
N6 N 0.4221(3) 0.3829(5) 0.0424(4) 0.0692(19) Uani 1 1 d .
N7 N 0.3449(3) 0.2806(6) -0.1386(4) 0.079(2) Uani 1 1 d .
N8 N 0.3333(3) 0.4127(6) -0.1090(4) 0.075(2) Uani 1 1 d .
N9 N 0.3769(3) 0.4840(5) 0.0874(4) 0.075(2) Uani 1 1 d .
N10 N 0.3155(3) 0.5183(5) 0.1238(4) 0.0727(19) Uani 1 1 d .
N11 N 0.2888(3) 0.5140(5) -0.0621(4) 0.0738(19) Uani 1 1 d .
N12 N 0.2267(4) 0.5420(5) -0.0274(5) 0.084(2) Uani 1 1 d .
O1 O 0.4206(2) 0.0865(4) 0.1182(3) 0.0786(17) Uani 1 1 d .
O2 O 0.4692(2) 0.2732(4) 0.1450(3) 0.0669(15) Uani 1 1 d .
O3 O 0.4021(3) 0.4245(4) 0.2111(4) 0.0831(17) Uani 1 1 d .
O4 O 0.2048(3) 0.1361(4) -0.2495(4) 0.093(2) Uani 1 1 d .
O5 O 0.2472(3) 0.3484(5) -0.2293(4) 0.098(2) Uani 1 1 d .
O6 O 0.1813(3) 0.4869(5) -0.1639(4) 0.100(2) 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'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
Cd1 Cd1 Cl3 74.18(6) 2_654 .
Cd1 Cd1 Cl1 87.84(16) 2_654 .
Cl3 Cd1 Cl1 120.60(12) . .
Cd1 Cd1 Cl2 165.8(2) 2_654 .
Cl3 Cd1 Cl2 101.03(16) . .
Cl1 Cd1 Cl2 105.88(18) . .
Cd1 Cd1 Cl1 63.41(15) 2_654 2_654
Cl3 Cd1 Cl1 110.05(11) . 2_654
Cl1 Cd1 Cl1 110.81(19) . 2_654
Cl2 Cd1 Cl1 107.15(18) . 2_654
Cd1 Cl1 Cd1 28.75(9) . 2_654
Cd1 Cl3 Cd1 31.63(11) . 2_654
O2 Ca1 O2 91.4(3) 2_655 .
O2 Ca1 O1 151.61(19) 2_655 .
O2 Ca1 O1 77.50(19) . .
O2 Ca1 O1 77.50(19) 2_655 2_655
O2 Ca1 O1 151.61(19) . 2_655
O1 Ca1 O1 123.3(3) . 2_655
O2 Ca1 O2W 100.0(2) 2_655 2_655
O2 Ca1 O2W 137.61(19) . 2_655
O1 Ca1 O2W 73.3(2) . 2_655
O1 Ca1 O2W 70.6(2) 2_655 2_655
O2 Ca1 O2W 137.61(19) 2_655 .
O2 Ca1 O2W 100.0(2) . .
O1 Ca1 O2W 70.6(2) . .
O1 Ca1 O2W 73.3(2) 2_655 .
O2W Ca1 O2W 98.5(4) 2_655 .
O2 Ca1 O1W 72.6(2) 2_655 .
O2 Ca1 O1W 72.1(2) . .
O1 Ca1 O1W 126.3(2) . .
O1 Ca1 O1W 79.6(2) 2_655 .
O2W Ca1 O1W 150.2(2) 2_655 .
O2W Ca1 O1W 72.5(2) . .
O2 Ca1 O1W 72.1(2) 2_655 2_655
O2 Ca1 O1W 72.6(2) . 2_655
O1 Ca1 O1W 79.6(2) . 2_655
O1 Ca1 O1W 126.3(2) 2_655 2_655
O2W Ca1 O1W 72.5(2) 2_655 2_655
O2W Ca1 O1W 150.2(2) . 2_655
O1W Ca1 O1W 128.5(3) . 2_655
O1 C1 N2 127.5(9) . .
O1 C1 N1 123.1(9) . .
N2 C1 N1 109.3(8) . .
N3 C2 N1 111.9(7) . .
N3 C2 C3 105.4(8) . .
N1 C2 C3 105.3(7) . .
N3 C2 H2 111.3 . .
N1 C2 H2 111.3 . .
C3 C2 H2 111.3 . .
N2 C3 N4 113.5(7) . .
N2 C3 C2 102.8(7) . .
N4 C3 C2 103.2(7) . .
N2 C3 C19 112.8(8) . .
N4 C3 C19 112.1(8) . .
C2 C3 C19 111.5(9) . .
O4 C4 N4 124.8(11) . .
O4 C4 N3 125.3(9) . .
N4 C4 N3 109.8(9) . .
N5 C5 N2 115.7(7) . .
N5 C5 H5A 108.3 . .
N2 C5 H5A 108.3 . .
N5 C5 H5B 108.3 . .
N2 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
N4 C6 N7 113.9(7) . .
N4 C6 H6A 108.8 . .
N7 C6 H6A 108.8 . .
N4 C6 H6B 108.8 . .
N7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N5 126.1(8) . .
O2 C7 N6 126.3(7) . .
N5 C7 N6 107.5(7) . .
N5 C8 N7 114.3(8) . .
N5 C8 C9 103.4(6) . .
N7 C8 C9 101.7(7) . .
N5 C8 C20 115.6(8) . .
N7 C8 C20 112.9(8) . .
C9 C8 C20 107.1(9) . .
N6 C9 N8 118.4(7) . .
N6 C9 C8 102.1(7) . .
N8 C9 C8 102.5(7) . .
N6 C9 H9 111.0 . .
N8 C9 H9 111.0 . .
C8 C9 H9 111.0 . .
O5 C10 N8 126.9(11) . .
O5 C10 N7 127.7(10) . .
N8 C10 N7 105.4(8) . .
N9 C11 N6 113.0(7) . .
N9 C11 H11A 109.0 . .
N6 C11 H11A 109.0 . .
N9 C11 H11B 109.0 . .
N6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 115.8(7) . .
N11 C12 H12A 108.3 . .
N8 C12 H12A 108.3 . .
N11 C12 H12B 108.3 . .
N8 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
O3 C13 N10 128.5(10) . .
O3 C13 N9 122.4(9) . .
N10 C13 N9 109.1(8) . .
N11 C14 C21 110.2(10) . .
N11 C14 N9 111.6(7) . .
C21 C14 N9 113.2(9) . .
N11 C14 C15 103.9(7) . .
C21 C14 C15 116.2(11) . .
N9 C14 C15 101.3(7) . .
N10 C15 N12 114.4(8) . .
N10 C15 C14 105.2(7) . .
N12 C15 C14 101.5(8) . .
N10 C15 H15 111.7 . .
N12 C15 H15 111.7 . .
C14 C15 H15 111.7 . .
O6 C16 N11 125.6(10) . .
O6 C16 N12 127.0(9) . .
N11 C16 N12 107.3(8) . .
N10 C17 N3 114.5(7) 7 .
N10 C17 H17A 108.6 7 .
N3 C17 H17A 108.6 . .
N10 C17 H17B 108.6 7 .
N3 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N1 C18 N12 113.7(7) 7 .
N1 C18 H18A 108.8 7 .
N12 C18 H18A 108.8 . .
N1 C18 H18B 108.8 7 .
N12 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C3 C19 H19A 109.5 . .
C3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C8 C20 H20A 109.5 . .
C8 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C8 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C14 C21 H21A 109.5 . .
C14 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C14 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C1 N1 C18 121.9(7) . 7
C1 N1 C2 109.8(8) . .
C18 N1 C2 124.8(8) 7 .
C1 N2 C5 121.9(7) . .
C1 N2 C3 112.5(8) . .
C5 N2 C3 125.5(7) . .
C4 N3 C17 121.9(7) . .
C4 N3 C2 110.3(8) . .
C17 N3 C2 127.2(9) . .
C4 N4 C6 123.1(8) . .
C4 N4 C3 110.9(9) . .
C6 N4 C3 125.5(8) . .
C7 N5 C8 113.1(8) . .
C7 N5 C5 121.5(7) . .
C8 N5 C5 125.3(7) . .
C7 N6 C9 113.8(7) . .
C7 N6 C11 121.7(6) . .
C9 N6 C11 122.9(7) . .
C10 N7 C8 114.2(8) . .
C10 N7 C6 119.5(8) . .
C8 N7 C6 125.1(8) . .
C10 N8 C9 115.5(8) . .
C10 N8 C12 121.8(8) . .
C9 N8 C12 122.3(8) . .
C13 N9 C11 124.3(7) . .
C13 N9 C14 111.4(8) . .
C11 N9 C14 122.2(8) . .
C13 N10 C17 121.1(8) . 7
C13 N10 C15 112.9(8) . .
C17 N10 C15 125.0(8) 7 .
C16 N11 C12 119.8(8) . .
C16 N11 C14 113.6(8) . .
C12 N11 C14 125.0(8) . .
C16 N12 C18 121.1(8) . .
C16 N12 C15 113.5(8) . .
C18 N12 C15 124.3(8) . .
C1 O1 Ca1 154.3(6) . .
C7 O2 Ca1 154.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cd1 1.257(3) 2_654
Cd1 Cl3 2.306(6) .
Cd1 Cl1 2.338(5) .
Cd1 Cl2 2.469(7) .
Cd1 Cl1 2.612(5) 2_654
Cl1 Cd1 2.612(5) 2_654
Cl3 Cd1 2.306(6) 2_654
O1W Ca1 2.515(7) .
O2W Ca1 2.425(7) .
Ca1 O2 2.391(6) 2_655
Ca1 O2 2.391(6) .
Ca1 O1 2.407(5) .
Ca1 O1 2.407(5) 2_655
Ca1 O2W 2.425(7) 2_655
Ca1 O1W 2.515(7) 2_655
C1 O1 1.224(9) .
C1 N2 1.345(11) .
C1 N1 1.388(11) .
C2 N3 1.449(10) .
C2 N1 1.461(11) .
C2 C3 1.515(14) .
C2 H2 0.9900 .
C3 N2 1.465(10) .
C3 N4 1.480(12) .
C3 C19 1.516(13) .
C4 O4 1.228(10) .
C4 N4 1.358(11) .
C4 N3 1.381(12) .
C5 N5 1.431(12) .
C5 N2 1.462(12) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.447(13) .
C6 N7 1.460(13) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.230(9) .
C7 N5 1.340(10) .
C7 N6 1.352(10) .
C8 N5 1.428(10) .
C8 N7 1.455(11) .
C8 C9 1.541(13) .
C8 C20 1.587(14) .
C9 N6 1.426(10) .
C9 N8 1.438(10) .
C9 H9 0.9900 .
C10 O5 1.191(10) .
C10 N8 1.341(12) .
C10 N7 1.365(12) .
C11 N9 1.458(11) .
C11 N6 1.462(11) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.440(13) .
C12 N8 1.455(13) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.229(10) .
C13 N10 1.346(11) .
C13 N9 1.395(12) .
C14 N11 1.449(11) .
C14 C21 1.478(18) .
C14 N9 1.492(11) .
C14 C15 1.563(14) .
C15 N10 1.438(11) .
C15 N12 1.468(11) .
C15 H15 0.9900 .
C16 O6 1.234(11) .
C16 N11 1.353(11) .
C16 N12 1.382(12) .
C17 N10 1.418(11) 7
C17 N3 1.432(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N1 1.411(12) 7
C18 N12 1.444(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
N1 C18 1.411(12) 7
N10 C17 1.418(11) 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 0.092 0.213 0.607 60 21 ' '
2 0.908 0.213 0.893 60 21 ' '
3 0.250 0.250 1.000 100 28 ' '
4 0.750 0.250 0.500 100 28 ' '
5 0.408 0.287 0.393 60 21 ' '
6 0.592 0.287 0.107 60 21 ' '
7 0.408 0.713 0.893 60 21 ' '
8 0.592 0.713 0.607 60 21 ' '
9 0.250 0.750 0.500 100 28 ' '
10 0.750 0.750 1.000 100 28 ' '
11 0.092 0.787 0.107 60 21 ' '
12 0.908 0.787 0.393 60 21 ' '
