#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:03:14 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241725.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_7241725
loop_
_publ_author_name
'Chen, Kai'
'Hua, Zi-Yi'
'Li, Ran'
'Peng, Yu-Ying'
'Zhu, Qiang Zhao'
'Zhao, Jiang-Lin'
'Redshaw, Carl'
_publ_section_title
;
 Assemblies of cucurbit[6]uril-based coordination complexes with
 disulfonate ligands: from discrete complexes to one- and two-dimensional
 polymers
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              465
_journal_page_last               481
_journal_paper_doi               10.1039/D0CE01456G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C28 H24 Ca N12 O17 S2'
_chemical_formula_weight         904.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                110.556(5)
_cell_angle_beta                 106.367(5)
_cell_angle_gamma                102.044(5)
_cell_formula_units_Z            2
_cell_length_a                   10.540(5)
_cell_length_b                   14.070(5)
_cell_length_c                   15.113(5)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.21
_cell_volume                     1891.8(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10360
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.561
_exptl_absorpt_coefficient_mu    0.368
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       colourless
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3489
_reflns_number_total             6599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01456g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7241725--7241733.cif.'
_cod_database_code               7241725
_shelx_shelxl_version_number     2018/3
_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   0.947
_shelx_estimated_absorpt_t_max   0.964
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.13080(10) 0.44257(8) 0.17828(8) 0.0336(3) Uani 1 1 d . . . . .
S1 S 0.36262(15) 0.81085(11) 0.57599(12) 0.0419(4) Uani 1 1 d . . . . .
S2 S 0.04220(14) 0.19518(11) 0.23080(11) 0.0354(4) Uani 1 1 d . . . . .
O1 O 0.3795(3) 0.5079(3) 0.2638(3) 0.0386(9) Uani 1 1 d . . . . .
O2 O 0.4467(4) 0.7637(3) 0.2497(3) 0.0486(11) Uani 1 1 d . . . . .
O3 O 0.3141(4) 0.7736(3) 0.0272(3) 0.0418(10) Uani 1 1 d . . . . .
O4 O 0.9044(4) 0.4603(3) 0.1890(3) 0.0396(9) Uani 1 1 d . . . . .
O5 O 0.9634(4) 0.7030(3) 0.1651(3) 0.0414(9) Uani 1 1 d . . . . .
O6 O 0.8045(3) 0.7035(3) -0.0679(3) 0.0368(9) Uani 1 1 d . . . . .
O7 O 0.0510(4) 0.2862(3) 0.2042(3) 0.0459(10) Uani 1 1 d . . . . .
O8 O -0.0983(4) 0.1420(3) 0.2197(3) 0.0395(9) Uani 1 1 d . . . . .
O9 O 0.1498(4) 0.2242(3) 0.3297(3) 0.0460(10) Uani 1 1 d . . . . .
O10 O 0.2193(4) 0.7779(4) 0.5700(4) 0.0696(14) Uani 1 1 d . . . . .
O11 O 0.3952(5) 0.7228(3) 0.5138(3) 0.0613(12) Uani 1 1 d . . . . .
O12 O 0.4634(4) 0.8675(3) 0.6801(3) 0.0494(10) Uani 1 1 d . . . . .
O1W O 0.1793(4) 0.5120(3) 0.3642(3) 0.0593(12) Uani 1 1 d . . . . .
O2W O -0.0542(4) 0.3569(3) 0.0080(3) 0.0532(11) Uani 1 1 d . . . . .
O3W O 0.2150(6) 0.4993(5) 0.0476(5) 0.1090(19) Uani 1 1 d . U . . .
O4W O 0.1884(4) 0.6329(3) 0.2285(4) 0.0617(12) Uani 1 1 d . . . . .
C1 C 0.4978(5) 0.5016(4) 0.2891(4) 0.0305(12) Uani 1 1 d . . . . .
C2 C 0.7414(5) 0.5524(4) 0.3606(4) 0.0288(12) Uani 1 1 d . . . . .
H2 H 0.791998 0.584862 0.435188 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8298(5) 0.4708(4) 0.2398(4) 0.0321(12) Uani 1 1 d . . . . .
C4 C 0.6272(5) 0.6957(4) 0.3777(4) 0.0318(12) Uani 1 1 d . . . . .
H4A H 0.695529 0.731282 0.447909 0.038 Uiso 1 1 calc R U . . .
H4B H 0.536166 0.696767 0.379368 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9345(5) 0.6693(4) 0.3380(4) 0.0302(12) Uani 1 1 d . . . . .
H5A H 1.011808 0.657954 0.317935 0.036 Uiso 1 1 calc R U . . .
H5B H 0.972608 0.709221 0.412066 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5708(5) 0.7863(4) 0.2668(4) 0.0333(13) Uani 1 1 d . . . . .
C7 C 0.8096(5) 0.8075(4) 0.3398(4) 0.0298(12) Uani 1 1 d . . . . .
H7 H 0.867062 0.854391 0.412570 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7940(5) 0.8726(4) 0.2767(4) 0.0310(12) Uani 1 1 d . . . . .
H8 H 0.847370 0.949766 0.319403 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9012(5) 0.7494(4) 0.2141(4) 0.0307(12) Uani 1 1 d . . . . .
C10 C 0.8705(5) 0.8699(4) 0.1313(4) 0.0326(12) Uani 1 1 d . . . . .
H10A H 0.944355 0.850241 0.111138 0.039 Uiso 1 1 calc R U . . .
H10B H 0.902615 0.948127 0.167231 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5812(6) 0.9118(4) 0.1870(4) 0.0376(13) Uani 1 1 d . . . . .
H11A H 0.644844 0.985888 0.220068 0.045 Uiso 1 1 calc R U . . .
H11B H 0.495389 0.912726 0.198620 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4164(5) 0.8044(4) 0.0084(4) 0.0335(13) Uani 1 1 d . . . . .
C13 C 0.6451(5) 0.8901(4) 0.0321(4) 0.0295(12) Uani 1 1 d . . . . .
H13 H 0.691546 0.967565 0.055965 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5525(5) 0.8337(4) -0.0841(4) 0.0297(12) Uani 1 1 d . . . . .
H14 H 0.550194 0.885486 -0.113611 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7292(5) 0.7592(4) -0.0530(4) 0.0297(12) Uani 1 1 d . . . . .
C16 C 0.2897(5) 0.7241(4) -0.1794(4) 0.0335(13) Uani 1 1 d . . . . .
H16A H 0.291097 0.758817 -0.224552 0.040 Uiso 1 1 calc R U . . .
H16B H 0.209274 0.728321 -0.160987 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5806(5) 0.6951(4) -0.2351(4) 0.0299(12) Uani 1 1 d . . . . .
H17A H 0.547566 0.735200 -0.271811 0.036 Uiso 1 1 calc R U . . .
H17B H 0.664019 0.684716 -0.246066 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3247(5) 0.5729(4) -0.3146(4) 0.0304(12) Uani 1 1 d . . . . .
H18 H 0.296381 0.599482 -0.366326 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0777(5) 0.0952(4) 0.1393(4) 0.0304(12) Uani 1 1 d . . . . .
C20 C 0.1847(5) 0.0600(4) 0.1748(4) 0.0331(13) Uani 1 1 d . . . . .
H20 H 0.243627 0.095074 0.243905 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2067(5) -0.0275(4) 0.1090(4) 0.0369(13) Uani 1 1 d . . . . .
H21 H 0.279414 -0.050606 0.134359 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1219(5) -0.0789(4) 0.0078(4) 0.0318(12) Uani 1 1 d . . . . .
H22 H 0.136460 -0.137775 -0.035262 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0110(5) -0.0447(4) -0.0338(4) 0.0256(11) Uani 1 1 d . . . . .
C24 C 0.3706(6) 0.9047(4) 0.5223(4) 0.0364(13) Uani 1 1 d . . . . .
C25 C 0.5001(5) 0.9621(4) 0.5211(4) 0.0341(13) Uani 1 1 d . . . . .
C26 C 0.6283(6) 0.9454(5) 0.5613(4) 0.0441(14) Uani 1 1 d . . . . .
H26 H 0.629308 0.895147 0.588066 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7482(6) 1.0014(5) 0.5610(5) 0.0493(16) Uani 1 1 d . . . . .
H27 H 0.831516 0.990649 0.589026 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7491(6) 1.0759(5) 0.5190(5) 0.0480(15) Uani 1 1 d . . . . .
H28 H 0.833272 1.113133 0.519194 0.058 Uiso 1 1 calc R U . . .
N1 N 0.6208(4) 0.5852(3) 0.3325(3) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.8358(4) 0.5666(3) 0.3093(3) 0.0296(10) Uani 1 1 d . . . . .
N3 N 0.8769(4) 0.7349(3) 0.2933(3) 0.0304(10) Uani 1 1 d . . . . .
N4 N 0.6654(4) 0.7556(3) 0.3229(3) 0.0313(10) Uani 1 1 d . . . . .
N5 N 0.6441(4) 0.8525(3) 0.2354(3) 0.0347(11) Uani 1 1 d . . . . .
N6 N 0.8491(4) 0.8258(3) 0.2005(3) 0.0315(10) Uani 1 1 d . . . . .
N7 N 0.5476(4) 0.8703(3) 0.0783(3) 0.0331(10) Uani 1 1 d . . . . .
N8 N 0.7464(4) 0.8341(3) 0.0401(3) 0.0313(10) Uani 1 1 d . . . . .
N9 N 0.4156(4) 0.7825(3) -0.0881(3) 0.0330(10) Uani 1 1 d . . . . .
N10 N 0.6191(4) 0.7592(3) -0.1264(3) 0.0309(10) Uani 1 1 d . . . . .
N11 N 0.2713(4) 0.6113(3) -0.2348(3) 0.0316(10) Uani 1 1 d . . . . .
N12 N 0.4738(4) 0.5912(3) -0.2777(3) 0.0282(10) Uani 1 1 d . . . . .
O5W O 0.0015(5) 0.8665(4) 0.5758(3) 0.0653(12) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
O1 Ca1 O7 104.96(14) . . ?
O1 Ca1 O4W 77.73(13) . . ?
O7 Ca1 O4W 151.17(15) . . ?
O1 Ca1 O2W 141.70(13) . . ?
O7 Ca1 O2W 90.42(14) . . ?
O4W Ca1 O2W 105.18(15) . . ?
O1 Ca1 O1W 74.00(13) . . ?
O7 Ca1 O1W 74.63(14) . . ?
O4W Ca1 O1W 78.78(15) . . ?
O2W Ca1 O1W 144.29(14) . . ?
O1 Ca1 O4 146.04(13) . 1_455 ?
O7 Ca1 O4 81.69(13) . 1_455 ?
O4W Ca1 O4 81.26(13) . 1_455 ?
O2W Ca1 O4 69.81(12) . 1_455 ?
O1W Ca1 O4 75.96(13) . 1_455 ?
O1 Ca1 O6 78.46(12) . 2_665 ?
O7 Ca1 O6 72.86(12) . 2_665 ?
O4W Ca1 O6 134.57(14) . 2_665 ?
O2W Ca1 O6 72.88(13) . 2_665 ?
O1W Ca1 O6 129.58(14) . 2_665 ?
O4 Ca1 O6 134.17(12) 1_455 2_665 ?
O1 Ca1 O3W 78.06(16) . . ?
O7 Ca1 O3W 140.58(16) . . ?
O4W Ca1 O3W 68.25(17) . . ?
O2W Ca1 O3W 68.40(17) . . ?
O1W Ca1 O3W 140.45(17) . . ?
O4 Ca1 O3W 118.01(16) 1_455 . ?
O6 Ca1 O3W 69.30(15) 2_665 . ?
O12 S1 O11 112.9(3) . . ?
O12 S1 O10 112.1(3) . . ?
O11 S1 O10 112.5(3) . . ?
O12 S1 C24 106.8(2) . . ?
O11 S1 C24 106.7(2) . . ?
O10 S1 C24 105.2(3) . . ?
O8 S2 O9 113.6(2) . . ?
O8 S2 O7 112.5(2) . . ?
O9 S2 O7 112.3(2) . . ?
O8 S2 C19 104.6(2) . . ?
O9 S2 C19 105.6(2) . . ?
O7 S2 C19 107.5(2) . . ?
C1 O1 Ca1 156.3(3) . . ?
C3 O4 Ca1 148.1(3) . 1_655 ?
C15 O6 Ca1 153.3(3) . 2_665 ?
S2 O7 Ca1 164.8(2) . . ?
O1 C1 N1 125.7(5) . . ?
O1 C1 N12 125.2(5) . 2_665 ?
N1 C1 N12 109.0(4) . 2_665 ?
N1 C2 N2 115.1(4) . . ?
N1 C2 C18 103.3(4) . 2_665 ?
N2 C2 C18 102.8(4) . 2_665 ?
O4 C3 N11 125.6(5) . 2_665 ?
O4 C3 N2 125.2(5) . . ?
N11 C3 N2 109.2(4) 2_665 . ?
N1 C4 N4 113.1(4) . . ?
N2 C5 N3 114.6(4) . . ?
O2 C6 N4 127.2(5) . . ?
O2 C6 N5 125.4(5) . . ?
N4 C6 N5 107.3(4) . . ?
N4 C7 N3 115.0(4) . . ?
N4 C7 C8 102.8(4) . . ?
N3 C7 C8 103.2(4) . . ?
N5 C8 N6 114.3(4) . . ?
N5 C8 C7 104.0(4) . . ?
N6 C8 C7 103.4(4) . . ?
O5 C9 N6 125.7(5) . . ?
O5 C9 N3 125.7(5) . . ?
N6 C9 N3 108.6(4) . . ?
N6 C10 N8 114.0(4) . . ?
N5 C11 N7 115.3(4) . . ?
O3 C12 N7 126.2(5) . . ?
O3 C12 N9 125.4(5) . . ?
N7 C12 N9 108.3(4) . . ?
N7 C13 N8 114.7(4) . . ?
N7 C13 C14 103.7(4) . . ?
N8 C13 C14 102.9(4) . . ?
N9 C14 N10 114.4(4) . . ?
N9 C14 C13 103.1(4) . . ?
N10 C14 C13 103.4(4) . . ?
O6 C15 N10 126.1(5) . . ?
O6 C15 N8 125.3(5) . . ?
N10 C15 N8 108.5(4) . . ?
N9 C16 N11 113.9(4) . . ?
N12 C17 N10 114.3(4) . . ?
N12 C18 N11 114.8(4) . . ?
N12 C18 C2 102.7(4) . 2_665 ?
N11 C18 C2 103.3(4) . 2_665 ?
C20 C19 C23 120.3(5) . 2 ?
C20 C19 S2 118.2(4) . . ?
C23 C19 S2 121.2(4) 2 . ?
C19 C20 C21 121.2(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 121.5(5) . . ?
C19 C23 C22 122.9(4) 2 . ?
C19 C23 C23 118.7(5) 2 2 ?
C22 C23 C23 118.4(6) . 2 ?
C28 C24 C25 118.5(5) 2_676 . ?
C28 C24 S1 119.5(4) 2_676 . ?
C25 C24 S1 122.0(4) . . ?
C26 C25 C25 119.0(6) . 2_676 ?
C26 C25 C24 121.9(5) . . ?
C25 C25 C24 119.2(6) 2_676 . ?
C27 C26 C25 120.7(5) . . ?
C26 C27 C28 120.8(5) . . ?
C24 C28 C27 121.8(5) 2_676 . ?
C1 N1 C4 121.7(4) . . ?
C1 N1 C2 112.1(4) . . ?
C4 N1 C2 122.6(4) . . ?
C3 N2 C5 124.6(4) . . ?
C3 N2 C2 112.4(4) . . ?
C5 N2 C2 122.6(4) . . ?
C9 N3 C5 123.7(4) . . ?
C9 N3 C7 112.1(4) . . ?
C5 N3 C7 123.3(4) . . ?
C6 N4 C4 122.0(4) . . ?
C6 N4 C7 113.5(4) . . ?
C4 N4 C7 123.3(4) . . ?
C6 N5 C11 122.2(4) . . ?
C6 N5 C8 112.1(4) . . ?
C11 N5 C8 124.3(4) . . ?
C9 N6 C10 123.4(4) . . ?
C9 N6 C8 112.5(4) . . ?
C10 N6 C8 123.0(4) . . ?
C12 N7 C13 112.8(4) . . ?
C12 N7 C11 121.8(4) . . ?
C13 N7 C11 125.3(4) . . ?
C15 N8 C10 122.4(4) . . ?
C15 N8 C13 112.4(4) . . ?
C10 N8 C13 123.8(4) . . ?
C12 N9 C16 122.8(4) . . ?
C12 N9 C14 111.8(4) . . ?
C16 N9 C14 125.2(4) . . ?
C15 N10 C14 112.6(4) . . ?
C15 N10 C17 122.5(4) . . ?
C14 N10 C17 124.8(4) . . ?
C3 N11 C16 122.6(4) 2_665 . ?
C3 N11 C18 111.4(4) 2_665 . ?
C16 N11 C18 123.3(4) . . ?
C1 N12 C17 123.6(4) 2_665 . ?
C1 N12 C18 112.4(4) 2_665 . ?
C17 N12 C18 123.9(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
Ca1 O1 2.375(4) . ?
Ca1 O7 2.392(4) . ?
Ca1 O4W 2.398(4) . ?
Ca1 O2W 2.427(4) . ?
Ca1 O1W 2.483(4) . ?
Ca1 O4 2.494(4) 1_455 ?
Ca1 O6 2.508(4) 2_665 ?
Ca1 O3W 2.670(6) . ?
S1 O12 1.437(4) . ?
S1 O11 1.441(4) . ?
S1 O10 1.451(4) . ?
S1 C24 1.776(6) . ?
S2 O8 1.446(4) . ?
S2 O9 1.453(4) . ?
S2 O7 1.464(4) . ?
S2 C19 1.782(5) . ?
O1 C1 1.228(6) . ?
O2 C6 1.208(6) . ?
O3 C12 1.223(6) . ?
O4 C3 1.240(6) . ?
O5 C9 1.232(5) . ?
O6 C15 1.238(5) . ?
C1 N1 1.355(6) . ?
C1 N12 1.363(6) 2_665 ?
C2 N1 1.446(6) . ?
C2 N2 1.447(6) . ?
C2 C18 1.559(7) 2_665 ?
C3 N11 1.362(6) 2_665 ?
C3 N2 1.364(6) . ?
C4 N1 1.439(6) . ?
C4 N4 1.447(6) . ?
C5 N2 1.427(6) . ?
C5 N3 1.455(6) . ?
C6 N4 1.363(6) . ?
C6 N5 1.380(6) . ?
C7 N4 1.448(6) . ?
C7 N3 1.457(6) . ?
C7 C8 1.537(7) . ?
C8 N5 1.449(6) . ?
C8 N6 1.450(6) . ?
C9 N6 1.355(6) . ?
C9 N3 1.364(6) . ?
C10 N6 1.435(6) . ?
C10 N8 1.444(6) . ?
C11 N5 1.434(6) . ?
C11 N7 1.442(6) . ?
C12 N7 1.357(6) . ?
C12 N9 1.378(7) . ?
C13 N7 1.428(6) . ?
C13 N8 1.456(6) . ?
C13 C14 1.549(7) . ?
C14 N9 1.445(6) . ?
C14 N10 1.445(6) . ?
C15 N10 1.360(6) . ?
C15 N8 1.364(6) . ?
C16 N9 1.434(6) . ?
C16 N11 1.451(6) . ?
C17 N12 1.436(6) . ?
C17 N10 1.452(6) . ?
C18 N12 1.444(6) . ?
C18 N11 1.455(6) . ?
C19 C20 1.372(7) . ?
C19 C23 1.418(7) 2 ?
C20 C21 1.396(7) . ?
C21 C22 1.358(7) . ?
C22 C23 1.423(6) . ?
C23 C23 1.425(9) 2 ?
C24 C28 1.369(7) 2_676 ?
C24 C25 1.442(7) . ?
C25 C26 1.422(7) . ?
C25 C25 1.422(10) 2_676 ?
C26 C27 1.344(8) . ?
C27 C28 1.403(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 S2 O7 Ca1 172.4(8) . . . . ?
O9 S2 O7 Ca1 42.8(9) . . . . ?
C19 S2 O7 Ca1 -72.9(9) . . . . ?
Ca1 O1 C1 N1 164.2(6) . . . . ?
Ca1 O1 C1 N12 -15.7(13) . . . 2_665 ?
Ca1 O4 C3 N11 -94.6(7) 1_655 . . 2_665 ?
Ca1 O4 C3 N2 85.8(8) 1_655 . . . ?
N4 C7 C8 N5 2.0(5) . . . . ?
N3 C7 C8 N5 121.9(4) . . . . ?
N4 C7 C8 N6 -117.7(4) . . . . ?
N3 C7 C8 N6 2.1(4) . . . . ?
N7 C13 C14 N9 -4.0(5) . . . . ?
N8 C13 C14 N9 115.8(4) . . . . ?
N7 C13 C14 N10 -123.4(4) . . . . ?
N8 C13 C14 N10 -3.6(5) . . . . ?
Ca1 O6 C15 N10 -7.2(11) 2_665 . . . ?
Ca1 O6 C15 N8 175.2(4) 2_665 . . . ?
O8 S2 C19 C20 -116.0(4) . . . . ?
O9 S2 C19 C20 4.1(4) . . . . ?
O7 S2 C19 C20 124.2(4) . . . . ?
O8 S2 C19 C23 57.3(4) . . . 2 ?
O9 S2 C19 C23 177.4(4) . . . 2 ?
O7 S2 C19 C23 -62.5(4) . . . 2 ?
C23 C19 C20 C21 -1.6(7) 2 . . . ?
S2 C19 C20 C21 171.7(4) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C21 C22 C23 C19 178.8(5) . . . 2 ?
C21 C22 C23 C23 -1.0(8) . . . 2 ?
O12 S1 C24 C28 -123.5(5) . . . 2_676 ?
O11 S1 C24 C28 115.4(5) . . . 2_676 ?
O10 S1 C24 C28 -4.2(5) . . . 2_676 ?
O12 S1 C24 C25 56.2(5) . . . . ?
O11 S1 C24 C25 -64.8(5) . . . . ?
O10 S1 C24 C25 175.5(4) . . . . ?
C28 C24 C25 C26 -179.2(5) 2_676 . . . ?
S1 C24 C25 C26 1.0(7) . . . . ?
C28 C24 C25 C25 1.2(9) 2_676 . . 2_676 ?
S1 C24 C25 C25 -178.6(5) . . . 2_676 ?
C25 C25 C26 C27 1.0(10) 2_676 . . . ?
C24 C25 C26 C27 -178.7(5) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C26 C27 C28 C24 0.6(9) . . . 2_676 ?
O1 C1 N1 C4 16.2(8) . . . . ?
N12 C1 N1 C4 -163.9(4) 2_665 . . . ?
O1 C1 N1 C2 175.3(5) . . . . ?
N12 C1 N1 C2 -4.8(6) 2_665 . . . ?
N4 C4 N1 C1 -113.6(5) . . . . ?
N4 C4 N1 C2 89.5(6) . . . . ?
N2 C2 N1 C1 118.3(4) . . . . ?
C18 C2 N1 C1 7.1(5) 2_665 . . . ?
N2 C2 N1 C4 -82.8(6) . . . . ?
C18 C2 N1 C4 165.9(4) 2_665 . . . ?
O4 C3 N2 C5 -3.6(8) . . . . ?
N11 C3 N2 C5 176.8(4) 2_665 . . . ?
O4 C3 N2 C2 -176.6(5) . . . . ?
N11 C3 N2 C2 3.7(6) 2_665 . . . ?
N3 C5 N2 C3 103.9(5) . . . . ?
N3 C5 N2 C2 -83.7(6) . . . . ?
N1 C2 N2 C3 -109.3(5) . . . . ?
C18 C2 N2 C3 2.2(5) 2_665 . . . ?
N1 C2 N2 C5 77.5(6) . . . . ?
C18 C2 N2 C5 -171.0(4) 2_665 . . . ?
O5 C9 N3 C5 6.5(7) . . . . ?
N6 C9 N3 C5 -171.7(4) . . . . ?
O5 C9 N3 C7 175.8(4) . . . . ?
N6 C9 N3 C7 -2.4(5) . . . . ?
N2 C5 N3 C9 -104.4(5) . . . . ?
N2 C5 N3 C7 87.4(5) . . . . ?
N4 C7 N3 C9 111.1(5) . . . . ?
C8 C7 N3 C9 0.0(5) . . . . ?
N4 C7 N3 C5 -79.5(6) . . . . ?
C8 C7 N3 C5 169.4(4) . . . . ?
O2 C6 N4 C4 -4.9(8) . . . . ?
N5 C6 N4 C4 172.8(4) . . . . ?
O2 C6 N4 C7 -172.5(5) . . . . ?
N5 C6 N4 C7 5.2(6) . . . . ?
N1 C4 N4 C6 109.1(5) . . . . ?
N1 C4 N4 C7 -84.6(5) . . . . ?
N3 C7 N4 C6 -115.9(5) . . . . ?
C8 C7 N4 C6 -4.5(5) . . . . ?
N3 C7 N4 C4 76.8(6) . . . . ?
C8 C7 N4 C4 -171.9(4) . . . . ?
O2 C6 N5 C11 6.8(8) . . . . ?
N4 C6 N5 C11 -170.9(4) . . . . ?
O2 C6 N5 C8 174.1(5) . . . . ?
N4 C6 N5 C8 -3.7(6) . . . . ?
N7 C11 N5 C6 -106.2(5) . . . . ?
N7 C11 N5 C8 88.1(6) . . . . ?
N6 C8 N5 C6 113.0(5) . . . . ?
C7 C8 N5 C6 0.9(5) . . . . ?
N6 C8 N5 C11 -80.1(6) . . . . ?
C7 C8 N5 C11 167.8(4) . . . . ?
O5 C9 N6 C10 -5.5(8) . . . . ?
N3 C9 N6 C10 172.7(4) . . . . ?
O5 C9 N6 C8 -174.3(4) . . . . ?
N3 C9 N6 C8 3.9(5) . . . . ?
N8 C10 N6 C9 107.6(5) . . . . ?
N8 C10 N6 C8 -84.8(5) . . . . ?
N5 C8 N6 C9 -116.2(5) . . . . ?
C7 C8 N6 C9 -3.8(5) . . . . ?
N5 C8 N6 C10 75.0(6) . . . . ?
C7 C8 N6 C10 -172.6(4) . . . . ?
O3 C12 N7 C13 179.1(5) . . . . ?
N9 C12 N7 C13 -4.3(6) . . . . ?
O3 C12 N7 C11 0.7(8) . . . . ?
N9 C12 N7 C11 177.3(4) . . . . ?
N8 C13 N7 C12 -106.2(5) . . . . ?
C14 C13 N7 C12 5.2(5) . . . . ?
N8 C13 N7 C11 72.1(6) . . . . ?
C14 C13 N7 C11 -176.4(4) . . . . ?
N5 C11 N7 C12 96.9(6) . . . . ?
N5 C11 N7 C13 -81.3(6) . . . . ?
O6 C15 N8 C10 10.8(8) . . . . ?
N10 C15 N8 C10 -167.2(4) . . . . ?
O6 C15 N8 C13 177.4(4) . . . . ?
N10 C15 N8 C13 -0.6(5) . . . . ?
N6 C10 N8 C15 -104.6(5) . . . . ?
N6 C10 N8 C13 90.4(6) . . . . ?
N7 C13 N8 C15 114.6(5) . . . . ?
C14 C13 N8 C15 2.7(5) . . . . ?
N7 C13 N8 C10 -79.1(6) . . . . ?
C14 C13 N8 C10 169.1(4) . . . . ?
O3 C12 N9 C16 3.3(8) . . . . ?
N7 C12 N9 C16 -173.4(4) . . . . ?
O3 C12 N9 C14 178.0(5) . . . . ?
N7 C12 N9 C14 1.3(6) . . . . ?
N11 C16 N9 C12 -100.2(5) . . . . ?
N11 C16 N9 C14 85.9(6) . . . . ?
N10 C14 N9 C12 113.4(5) . . . . ?
C13 C14 N9 C12 1.8(5) . . . . ?
N10 C14 N9 C16 -72.1(6) . . . . ?
C13 C14 N9 C16 176.4(4) . . . . ?
O6 C15 N10 C14 -180.0(4) . . . . ?
N8 C15 N10 C14 -2.0(5) . . . . ?
O6 C15 N10 C17 -3.4(8) . . . . ?
N8 C15 N10 C17 174.6(4) . . . . ?
N9 C14 N10 C15 -107.8(5) . . . . ?
C13 C14 N10 C15 3.6(5) . . . . ?
N9 C14 N10 C17 75.7(6) . . . . ?
C13 C14 N10 C17 -172.9(4) . . . . ?
N12 C17 N10 C15 94.0(5) . . . . ?
N12 C17 N10 C14 -89.8(5) . . . . ?
N9 C16 N11 C3 110.1(5) . . . 2_665 ?
N9 C16 N11 C18 -90.0(6) . . . . ?
N12 C18 N11 C3 -120.5(5) . . . 2_665 ?
C2 C18 N11 C3 -9.5(5) 2_665 . . 2_665 ?
N12 C18 N11 C16 77.6(6) . . . . ?
C2 C18 N11 C16 -171.4(4) 2_665 . . . ?
N10 C17 N12 C1 -95.5(6) . . . 2_665 ?
N10 C17 N12 C18 85.3(6) . . . . ?
N11 C18 N12 C1 107.2(5) . . . 2_665 ?
C2 C18 N12 C1 -4.1(6) 2_665 . . 2_665 ?
N11 C18 N12 C17 -73.6(6) . . . . ?
C2 C18 N12 C17 175.1(4) 2_665 . . . ?
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 0.000 0.500 0.500 41 16 ' '
2 0.229 0.847 0.236 6 0 ' '
3 0.500 0.500 1.000 86 14 ' '
4 0.500 0.500 0.500 40 20 ' '
5 0.771 0.153 0.764 6 0 ' '
