#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211574.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_7211574
loop_
_publ_author_name
'Su, Xin'
'Guo, Dong-Sheng'
'Liu, Yu'
_publ_section_title
;
 Solid-state supramolecular architectures by p-sulfonatocalix[5]arene with
 bispyridinium derivatives: factors of spacers and terminal groups
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              947
_journal_paper_doi               10.1039/b910623e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C84 H88 N2 O46 S10'
_chemical_formula_weight         2182.16
_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                 111.471(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.666(5)
_cell_length_b                   19.154(3)
_cell_length_c                   22.704(4)
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.33
_cell_volume                     12815(4)
_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      294(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34434
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.645891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         13180
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                4274
_reflns_number_total             13180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910623e.txt
_cod_data_source_block           060208c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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        12816(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211574
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11854(7) 0.73191(13) 0.50500(10) 0.1280(7) Uani 1 1 d D . .
S2 S 0.11725(5) 0.32827(9) 0.47825(7) 0.0951(5) Uani 1 1 d D . .
S3 S 0.15679(7) 0.13549(9) 0.27718(10) 0.1164(6) Uani 1 1 d D . .
S4 S 0.05696(5) 0.48328(9) 0.13576(7) 0.0935(5) Uani 1 1 d D . .
S5 S 0.12006(8) 0.84566(11) 0.19938(11) 0.1323(7) Uani 1 1 d D . .
O1 O 0.26796(12) 0.59724(17) 0.45229(14) 0.0927(10) Uani 1 1 d . A .
H1C H 0.2708 0.5550 0.4645 0.139 Uiso 1 1 d R . .
O2 O 0.0997(11) 0.7882(16) 0.4632(15) 0.302(16) Uani 0.50 1 d PD A 1
O3 O 0.0836(6) 0.6813(10) 0.4843(17) 0.323(14) Uani 0.50 1 d PD A 1
O4 O 0.1332(7) 0.7419(15) 0.5712(4) 0.230(9) Uani 0.50 1 d PD A 1
O2' O 0.0804(3) 0.7294(9) 0.4467(5) 0.137(4) Uani 0.50 1 d PD A 2
O3' O 0.1039(4) 0.6858(6) 0.5413(7) 0.128(4) Uani 0.50 1 d PD A 2
O4' O 0.1329(6) 0.8020(6) 0.5206(13) 0.218(11) Uani 0.50 1 d PD A 2
O5 O 0.28723(12) 0.45783(19) 0.48455(16) 0.1036(11) Uani 1 1 d . A .
H5C H 0.3042 0.4651 0.5229 0.155 Uiso 1 1 d R . .
O6 O 0.08148(15) 0.3793(3) 0.4480(2) 0.1514(17) Uani 1 1 d D . .
O7 O 0.12010(14) 0.3139(3) 0.53966(17) 0.164(2) Uani 1 1 d D . .
O8 O 0.10761(18) 0.2722(3) 0.4356(3) 0.185(2) Uani 1 1 d D . .
O9 O 0.26280(11) 0.39428(17) 0.32237(14) 0.0845(9) Uani 1 1 d . A .
H9A H 0.2602 0.4146 0.2879 0.127 Uiso 1 1 d R . .
O10 O 0.1122(3) 0.1589(5) 0.2524(6) 0.139(3) Uani 0.50 1 d PDU B 1
O11 O 0.1679(4) 0.1060(5) 0.3423(3) 0.127(3) Uani 0.50 1 d PDU B 1
O12 O 0.1757(3) 0.0886(4) 0.2446(4) 0.099(2) Uani 0.50 1 d PDU B 1
O10' O 0.1230(3) 0.1467(6) 0.3035(6) 0.134(3) Uani 0.50 1 d PDU B 2
O11' O 0.1834(3) 0.0754(4) 0.3026(6) 0.129(3) Uani 0.50 1 d PDU B 2
O12' O 0.1325(4) 0.1258(5) 0.2086(4) 0.147(3) Uani 0.50 1 d PDU B 2
O13 O 0.25586(10) 0.48534(15) 0.21496(14) 0.0767(8) Uani 1 1 d . A .
H13A H 0.2655 0.5210 0.2015 0.115 Uiso 1 1 d R . .
O14 O 0.04454(15) 0.4156(3) 0.1493(3) 0.167(2) Uani 1 1 d D . .
O15 O 0.03712(13) 0.4972(3) 0.07005(17) 0.1558(19) Uani 1 1 d D . .
O16 O 0.04585(15) 0.5333(3) 0.1737(3) 0.176(2) Uani 1 1 d D . .
O17 O 0.24780(11) 0.61904(17) 0.31468(13) 0.0853(9) Uani 1 1 d . A .
H17C H 0.2686 0.6190 0.2993 0.128 Uiso 1 1 d R . .
O18 O 0.0801(4) 0.8182(7) 0.2057(9) 0.190(5) Uani 0.50 1 d PDU C 1
O19 O 0.1159(3) 0.8513(5) 0.1334(3) 0.130(3) Uani 0.50 1 d PDU C 1
O20 O 0.1341(7) 0.9052(7) 0.2389(8) 0.219(7) Uani 0.50 1 d PDU C 1
O18' O 0.0978(5) 0.8617(8) 0.2425(6) 0.166(4) Uani 0.50 1 d PDU C 2
O19' O 0.0857(5) 0.8185(7) 0.1440(7) 0.200(5) Uani 0.50 1 d PDU C 2
O20' O 0.1475(4) 0.9090(5) 0.2089(7) 0.156(4) Uani 0.50 1 d PDU C 2
C1 C 0.23984(18) 0.7277(2) 0.39878(19) 0.0854(15) Uani 1 1 d . . .
H1A H 0.2451 0.7760 0.4124 0.102 Uiso 1 1 calc R . .
H1B H 0.2692 0.7062 0.4070 0.102 Uiso 1 1 calc R . .
C2 C 0.21670(17) 0.6906(3) 0.43793(19) 0.0728(13) Uani 1 1 d . A .
C3 C 0.18173(19) 0.7212(3) 0.4498(2) 0.0888(15) Uani 1 1 d . . .
H3 H 0.1709 0.7644 0.4320 0.107 Uiso 1 1 calc R A .
C4 C 0.16222(18) 0.6888(3) 0.4882(2) 0.0864(15) Uani 1 1 d . A .
C5 C 0.18010(17) 0.6265(3) 0.5176(2) 0.0787(13) Uani 1 1 d . . .
H5 H 0.1676 0.6058 0.5445 0.094 Uiso 1 1 calc R A .
C6 C 0.21592(17) 0.5942(2) 0.50804(19) 0.0720(12) Uani 1 1 d . A .
C7 C 0.23356(17) 0.6267(3) 0.46626(19) 0.0745(13) Uani 1 1 d . . .
C8 C 0.23700(19) 0.5294(3) 0.5449(2) 0.0898(15) Uani 1 1 d . . .
H8A H 0.2697 0.5328 0.5572 0.108 Uiso 1 1 calc R A .
H8B H 0.2305 0.5289 0.5835 0.108 Uiso 1 1 calc R . .
C9 C 0.22192(18) 0.4608(2) 0.51171(19) 0.0740(13) Uani 1 1 d . A .
C10 C 0.18227(18) 0.4304(3) 0.51020(19) 0.0824(14) Uani 1 1 d . . .
H10 H 0.1645 0.4531 0.5290 0.099 Uiso 1 1 calc R A .
C11 C 0.16821(16) 0.3661(3) 0.48090(19) 0.0748(13) Uani 1 1 d . A .
C12 C 0.19584(18) 0.3316(2) 0.4542(2) 0.0798(14) Uani 1 1 d . . .
H12 H 0.1865 0.2885 0.4348 0.096 Uiso 1 1 calc R A .
C13 C 0.23665(17) 0.3594(3) 0.4555(2) 0.0743(13) Uani 1 1 d . A .
C14 C 0.24858(18) 0.4240(3) 0.4838(2) 0.0791(13) Uani 1 1 d . . .
C15 C 0.26560(17) 0.3185(3) 0.4272(2) 0.0849(15) Uani 1 1 d . . .
H15A H 0.2907 0.3476 0.4271 0.102 Uiso 1 1 calc R A .
H15B H 0.2783 0.2782 0.4537 0.102 Uiso 1 1 calc R . .
C16 C 0.23957(16) 0.2944(3) 0.3611(2) 0.0732(13) Uani 1 1 d . A .
C17 C 0.21509(19) 0.2319(3) 0.3489(3) 0.0892(16) Uani 1 1 d . . .
H17 H 0.2164 0.2037 0.3829 0.107 Uiso 1 1 calc R A .
C18 C 0.18903(18) 0.2104(2) 0.2885(3) 0.0829(14) Uani 1 1 d . A .
C19 C 0.18940(17) 0.2520(2) 0.2378(2) 0.0799(14) Uani 1 1 d . . .
H19 H 0.1728 0.2375 0.1968 0.096 Uiso 1 1 calc R A .
C20 C 0.21348(16) 0.3137(2) 0.2466(2) 0.0691(12) Uani 1 1 d . A .
C21 C 0.23834(16) 0.3338(2) 0.3086(2) 0.0700(12) Uani 1 1 d . . .
C22 C 0.21311(16) 0.3554(2) 0.1914(2) 0.0740(12) Uani 1 1 d . . .
H22A H 0.1995 0.3278 0.1534 0.089 Uiso 1 1 calc R A .
H22B H 0.2442 0.3654 0.1960 0.089 Uiso 1 1 calc R . .
C23 C 0.18711(17) 0.4247(2) 0.18339(17) 0.0636(12) Uani 1 1 d . A .
C24 C 0.14004(16) 0.4245(2) 0.16516(17) 0.0654(11) Uani 1 1 d . . .
H24 H 0.1247 0.3821 0.1588 0.079 Uiso 1 1 calc R A .
C25 C 0.11609(15) 0.4853(3) 0.15648(18) 0.0645(11) Uani 1 1 d . A .
C26 C 0.13878(17) 0.5480(2) 0.16320(17) 0.0651(11) Uani 1 1 d . . .
H26 H 0.1222 0.5892 0.1559 0.078 Uiso 1 1 calc R A .
C27 C 0.18531(16) 0.5516(2) 0.18040(16) 0.0574(10) Uani 1 1 d . A .
C28 C 0.20982(16) 0.4886(2) 0.19336(17) 0.0587(11) Uani 1 1 d . . .
C29 C 0.20849(16) 0.6209(2) 0.1830(2) 0.0713(12) Uani 1 1 d . . .
H29A H 0.1997 0.6392 0.1404 0.086 Uiso 1 1 calc R A .
H29B H 0.2410 0.6135 0.1989 0.086 Uiso 1 1 calc R . .
C30 C 0.19756(15) 0.6748(2) 0.22408(19) 0.0618(11) Uani 1 1 d . A .
C31 C 0.16783(17) 0.7283(2) 0.1974(2) 0.0781(13) Uani 1 1 d . . .
H31 H 0.1532 0.7300 0.1537 0.094 Uiso 1 1 calc R A .
C32 C 0.15912(16) 0.7797(2) 0.2344(2) 0.0748(13) Uani 1 1 d . A .
C33 C 0.18281(18) 0.7780(2) 0.2998(2) 0.0792(14) Uani 1 1 d . . .
H33 H 0.1780 0.8133 0.3247 0.095 Uiso 1 1 calc R A .
C34 C 0.21286(17) 0.7260(2) 0.32802(19) 0.0698(12) Uani 1 1 d . A .
C35 C 0.21933(15) 0.6740(2) 0.28995(19) 0.0629(11) Uani 1 1 d . . .
C36 C 0.1613(2) 0.5112(5) 0.3367(3) 0.189(4) Uani 1 1 d D . .
H36A H 0.1504 0.5582 0.3353 0.284 Uiso 1 1 calc R . .
H36B H 0.1752 0.5059 0.3058 0.284 Uiso 1 1 calc R . .
H36C H 0.1833 0.5017 0.3781 0.284 Uiso 1 1 calc R . .
C37 C 0.12338(15) 0.4623(3) 0.32277(18) 0.146(3) Uani 1 1 d GD . .
C38 C 0.08269(19) 0.4828(2) 0.32773(19) 0.138(3) Uani 1 1 d GD . .
H38 H 0.0792 0.5282 0.3396 0.166 Uiso 1 1 calc R . .
C39 C 0.04728(14) 0.4352(3) 0.31501(18) 0.128(2) Uani 1 1 d G . .
H39 H 0.0201 0.4489 0.3183 0.154 Uiso 1 1 calc R . .
N1 N 0.05256(15) 0.3673(3) 0.29732(17) 0.1247(17) Uani 1 1 d G . .
C40 C 0.09325(19) 0.3469(2) 0.29235(18) 0.153(3) Uani 1 1 d G . .
H40 H 0.0968 0.3014 0.2805 0.183 Uiso 1 1 calc R . .
C41 C 0.12866(14) 0.3944(3) 0.30508(19) 0.189(5) Uani 1 1 d GD . .
H41 H 0.1559 0.3807 0.3018 0.227 Uiso 1 1 calc R . .
C42 C 0.0150(3) 0.3172(4) 0.2842(3) 0.170(3) Uani 1 1 d . . .
H42A H -0.0028 0.3290 0.3096 0.203 Uiso 1 1 calc R . .
H42B H 0.0273 0.2707 0.2962 0.203 Uiso 1 1 calc R . .
O21 O 0.07376(17) 0.4955(3) 0.9891(2) 0.178(2) Uani 1 1 d . . .
O22 O 0.1473(2) 0.9654(3) 0.3429(3) 0.208(2) Uani 1 1 d . . .
O23 O 0.0419(3) 0.5924(4) 0.4099(4) 0.249(3) 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'
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
O3' S1 O4 60.7(10) . .
O3' S1 O2 136.7(10) . .
O4 S1 O2 120.2(15) . .
O3' S1 O3 51.3(12) . .
O4 S1 O3 111.0(15) . .
O2 S1 O3 102.3(16) . .
O3' S1 O4' 126.6(10) . .
O4 S1 O4' 69.9(11) . .
O2 S1 O4' 57.6(14) . .
O3 S1 O4' 150.5(11) . .
O3' S1 O2' 100.0(8) . .
O4 S1 O2' 145.6(9) . .
O2 S1 O2' 53.1(15) . .
O3 S1 O2' 51.5(11) . .
O4' S1 O2' 110.3(11) . .
O3' S1 C4 106.6(4) . .
O4 S1 C4 108.3(5) . .
O2 S1 C4 112.4(7) . .
O3 S1 C4 100.7(10) . .
O4' S1 C4 106.9(5) . .
O2' S1 C4 104.3(5) . .
O7 S2 O8 117.3(4) . .
O7 S2 O6 111.0(3) . .
O8 S2 O6 104.6(3) . .
O7 S2 C11 109.1(2) . .
O8 S2 C11 107.8(3) . .
O6 S2 C11 106.6(2) . .
O10 S3 O11' 142.2(5) . .
O10 S3 O10' 46.4(5) . .
O11' S3 O10' 112.2(6) . .
O10 S3 O12 123.4(6) . .
O11' S3 O12 53.2(5) . .
O10' S3 O12 146.8(5) . .
O10 S3 O12' 63.4(6) . .
O11' S3 O12' 109.3(6) . .
O10' S3 O12' 106.3(7) . .
O12 S3 O12' 61.9(5) . .
O10 S3 O11 110.9(6) . .
O11' S3 O11 53.4(5) . .
O10' S3 O11 65.3(6) . .
O12 S3 O11 106.4(6) . .
O12' S3 O11 146.9(5) . .
O10 S3 C18 104.5(5) . .
O11' S3 C18 112.6(4) . .
O10' S3 C18 107.9(4) . .
O12 S3 C18 105.3(3) . .
O12' S3 C18 108.3(4) . .
O11 S3 C18 104.7(4) . .
O15 S4 O16 113.6(4) . .
O15 S4 O14 110.4(3) . .
O16 S4 O14 109.6(3) . .
O15 S4 C25 107.2(2) . .
O16 S4 C25 107.5(3) . .
O14 S4 C25 108.3(3) . .
O20 S5 O18 108.5(11) . .
O20 S5 O19' 144.3(9) . .
O18 S5 O19' 62.3(8) . .
O20 S5 O18' 60.9(8) . .
O18 S5 O18' 48.2(7) . .
O19' S5 O18' 105.8(9) . .
O20 S5 O19 118.7(10) . .
O18 S5 O19 112.4(8) . .
O19' S5 O19 50.9(7) . .
O18' S5 O19 143.5(6) . .
O20 S5 O20' 37.6(9) . .
O18 S5 O20' 142.5(9) . .
O19' S5 O20' 130.8(9) . .
O18' S5 O20' 97.8(9) . .
O19 S5 O20' 85.1(8) . .
O20 S5 C32 106.8(8) . .
O18 S5 C32 101.2(6) . .
O19' S5 C32 108.9(5) . .
O18' S5 C32 106.7(5) . .
O19 S5 C32 107.7(4) . .
O20' S5 C32 104.5(5) . .
C7 O1 H1C 108.4 . .
C14 O5 H5C 108.3 . .
C21 O9 H9A 108.8 . .
C28 O13 H13A 108.2 . .
C35 O17 H17C 109.0 . .
C34 C1 C2 113.8(4) . .
C34 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
C34 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 121.0(5) . .
C7 C2 C1 119.7(5) . .
C2 C3 C4 120.8(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.4(5) . .
C5 C4 S1 120.9(4) . .
C3 C4 S1 119.4(4) . .
C6 C5 C4 121.8(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 117.4(5) . .
C5 C6 C8 120.3(4) . .
C7 C6 C8 122.2(5) . .
O1 C7 C2 117.3(4) . .
O1 C7 C6 121.4(5) . .
C2 C7 C6 121.2(4) . .
C9 C8 C6 116.4(4) . .
C9 C8 H8A 108.2 . .
C6 C8 H8A 108.2 . .
C9 C8 H8B 108.2 . .
C6 C8 H8B 108.2 . .
H8A C8 H8B 107.3 . .
C10 C9 C14 117.9(5) . .
C10 C9 C8 120.2(4) . .
C14 C9 C8 121.9(5) . .
C9 C10 C11 121.1(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 118.9(4) . .
C10 C11 S2 120.8(4) . .
C12 C11 S2 120.3(4) . .
C13 C12 C11 122.2(5) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C14 C13 C12 116.7(4) . .
C14 C13 C15 123.7(5) . .
C12 C13 C15 119.6(5) . .
O5 C14 C13 121.1(4) . .
O5 C14 C9 115.6(5) . .
C13 C14 C9 123.2(5) . .
C16 C15 C13 112.8(4) . .
C16 C15 H15A 109.0 . .
C13 C15 H15A 109.0 . .
C16 C15 H15B 109.0 . .
C13 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C17 C16 C21 116.9(5) . .
C17 C16 C15 121.7(4) . .
C21 C16 C15 121.4(5) . .
C18 C17 C16 122.6(5) . .
C18 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C17 C18 C19 117.7(5) . .
C17 C18 S3 120.1(4) . .
C19 C18 S3 122.2(5) . .
C20 C19 C18 122.5(5) . .
C20 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C19 C20 C21 117.4(4) . .
C19 C20 C22 120.4(4) . .
C21 C20 C22 122.1(4) . .
O9 C21 C20 122.1(4) . .
O9 C21 C16 115.2(4) . .
C20 C21 C16 122.7(5) . .
C20 C22 C23 113.8(3) . .
C20 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C20 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C24 C23 C28 118.8(4) . .
C24 C23 C22 120.1(4) . .
C28 C23 C22 121.1(4) . .
C25 C24 C23 121.2(4) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 119.2(4) . .
C24 C25 S4 120.1(4) . .
C26 C25 S4 120.6(4) . .
C25 C26 C27 122.3(4) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C28 117.7(4) . .
C26 C27 C29 120.6(4) . .
C28 C27 C29 121.6(4) . .
O13 C28 C23 116.1(4) . .
O13 C28 C27 123.4(4) . .
C23 C28 C27 120.5(4) . .
C27 C29 C30 114.0(3) . .
C27 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
C27 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.6 . .
C31 C30 C35 118.0(4) . .
C31 C30 C29 120.8(4) . .
C35 C30 C29 121.1(4) . .
C30 C31 C32 121.3(4) . .
C30 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
C31 C32 C33 118.6(4) . .
C31 C32 S5 120.3(4) . .
C33 C32 S5 121.2(4) . .
C34 C33 C32 121.9(4) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 118.0(4) . .
C33 C34 C1 120.5(4) . .
C35 C34 C1 121.5(4) . .
O17 C35 C34 121.7(4) . .
O17 C35 C30 116.1(4) . .
C34 C35 C30 122.2(4) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C41 120.0 . .
C38 C37 C36 121.0(4) . .
C41 C37 C36 119.0(4) . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
N1 C39 C38 120.0 . .
N1 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 N1 C40 120.0 . .
C39 N1 C42 119.7(5) . .
C40 N1 C42 120.3(5) . .
C41 C40 N1 120.0 . .
C41 C40 H40 120.0 . .
N1 C40 H40 120.0 . .
C40 C41 C37 120.0 . .
C40 C41 H41 120.0 . .
C37 C41 H41 120.0 . .
N1 C42 C42 111.7(7) . 2
N1 C42 H42A 109.3 . .
C42 C42 H42A 109.3 2 .
N1 C42 H42B 109.3 . .
C42 C42 H42B 109.3 2 .
H42A C42 H42B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3' 1.398(7) .
S1 O4 1.414(8) .
S1 O2 1.415(8) .
S1 O3 1.415(9) .
S1 O4' 1.419(7) .
S1 O2' 1.429(8) .
S1 C4 1.768(5) .
S2 O7 1.391(3) .
S2 O8 1.403(4) .
S2 O6 1.463(4) .
S2 C11 1.750(5) .
S3 O10 1.388(7) .
S3 O11' 1.418(7) .
S3 O10' 1.421(7) .
S3 O12 1.427(6) .
S3 O12' 1.475(7) .
S3 O11 1.499(6) .
S3 C18 1.726(5) .
S4 O15 1.416(4) .
S4 O16 1.416(4) .
S4 O14 1.420(4) .
S4 C25 1.756(5) .
S5 O20 1.419(9) .
S5 O18 1.424(9) .
S5 O19' 1.426(8) .
S5 O18' 1.434(7) .
S5 O19 1.459(7) .
S5 O20' 1.461(8) .
S5 C32 1.743(5) .
O1 C7 1.363(5) .
O1 H1C 0.8500 .
O5 C14 1.379(6) .
O5 H5C 0.8501 .
O9 C21 1.364(5) .
O9 H9A 0.8500 .
O13 C28 1.359(5) .
O13 H13A 0.8499 .
O17 C35 1.366(5) .
O17 H17C 0.8498 .
C1 C34 1.519(6) .
C1 C2 1.520(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.365(6) .
C2 C7 1.395(6) .
C3 C4 1.386(6) .
C3 H3 0.9300 .
C4 C5 1.384(6) .
C5 C6 1.376(6) .
C5 H5 0.9300 .
C6 C7 1.409(6) .
C6 C8 1.510(6) .
C8 C9 1.502(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.373(6) .
C9 C14 1.415(6) .
C10 C11 1.394(6) .
C10 H10 0.9300 .
C11 C12 1.400(6) .
C12 C13 1.388(6) .
C12 H12 0.9300 .
C13 C14 1.381(6) .
C13 C15 1.516(6) .
C15 C16 1.497(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.397(6) .
C16 C21 1.401(6) .
C17 C18 1.380(7) .
C17 H17 0.9300 .
C18 C19 1.402(6) .
C19 C20 1.381(6) .
C19 H19 0.9300 .
C20 C21 1.392(6) .
C20 C22 1.482(5) .
C22 C23 1.536(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.393(6) .
C23 C28 1.395(5) .
C24 C25 1.364(6) .
C24 H24 0.9300 .
C25 C26 1.379(6) .
C26 C27 1.381(6) .
C26 H26 0.9300 .
C27 C28 1.408(6) .
C27 C29 1.507(6) .
C29 C30 1.514(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.373(6) .
C30 C35 1.399(5) .
C31 C32 1.386(6) .
C31 H31 0.9300 .
C32 C33 1.397(6) .
C33 C34 1.365(6) .
C33 H33 0.9300 .
C34 C35 1.382(5) .
C36 C37 1.464(6) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.3900 .
C37 C41 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 N1 1.3900 .
C39 H39 0.9300 .
N1 C40 1.3900 .
N1 C42 1.471(8) .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C42 1.494(14) 2
C42 H42A 0.9700 .
C42 H42B 0.9700 .
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_4
C34 C1 C2 C3 -77.4(6) .
C34 C1 C2 C7 107.6(5) .
C7 C2 C3 C4 -1.7(7) .
C1 C2 C3 C4 -176.7(4) .
C2 C3 C4 C5 3.6(7) .
C2 C3 C4 S1 177.5(4) .
O3' S1 C4 C5 -9.5(9) .
O4 S1 C4 C5 54.4(15) .
O2 S1 C4 C5 -170(2) .
O3 S1 C4 C5 -62.1(16) .
O4' S1 C4 C5 128.4(13) .
O2' S1 C4 C5 -114.8(8) .
O3' S1 C4 C3 176.7(8) .
O4 S1 C4 C3 -119.3(15) .
O2 S1 C4 C3 16(2) .
O3 S1 C4 C3 124.2(16) .
O4' S1 C4 C3 -45.4(13) .
O2' S1 C4 C3 71.5(8) .
C3 C4 C5 C6 -2.3(7) .
S1 C4 C5 C6 -176.1(4) .
C4 C5 C6 C7 -0.8(7) .
C4 C5 C6 C8 175.0(4) .
C3 C2 C7 O1 178.9(4) .
C1 C2 C7 O1 -6.0(6) .
C3 C2 C7 C6 -1.6(6) .
C1 C2 C7 C6 173.5(4) .
C5 C6 C7 O1 -177.7(4) .
C8 C6 C7 O1 6.5(6) .
C5 C6 C7 C2 2.8(6) .
C8 C6 C7 C2 -172.9(4) .
C5 C6 C8 C9 98.8(5) .
C7 C6 C8 C9 -85.6(6) .
C6 C8 C9 C10 -82.3(5) .
C6 C8 C9 C14 100.7(5) .
C14 C9 C10 C11 -1.4(6) .
C8 C9 C10 C11 -178.5(4) .
C9 C10 C11 C12 1.7(7) .
C9 C10 C11 S2 -179.1(3) .
O7 S2 C11 C10 -63.5(5) .
O8 S2 C11 C10 168.2(4) .
O6 S2 C11 C10 56.4(4) .
O7 S2 C11 C12 115.8(4) .
O8 S2 C11 C12 -12.6(5) .
O6 S2 C11 C12 -124.3(4) .
C10 C11 C12 C13 -0.4(7) .
S2 C11 C12 C13 -179.6(3) .
C11 C12 C13 C14 -1.1(6) .
C11 C12 C13 C15 178.4(4) .
C12 C13 C14 O5 -176.5(4) .
C15 C13 C14 O5 4.0(7) .
C12 C13 C14 C9 1.4(6) .
C15 C13 C14 C9 -178.1(4) .
C10 C9 C14 O5 177.8(4) .
C8 C9 C14 O5 -5.2(6) .
C10 C9 C14 C13 -0.2(7) .
C8 C9 C14 C13 176.9(4) .
C14 C13 C15 C16 -129.1(5) .
C12 C13 C15 C16 51.4(6) .
C13 C15 C16 C17 -86.0(5) .
C13 C15 C16 C21 93.5(5) .
C21 C16 C17 C18 -2.8(7) .
C15 C16 C17 C18 176.7(4) .
C16 C17 C18 C19 3.2(7) .
C16 C17 C18 S3 -175.8(3) .
O10 S3 C18 C17 113.2(7) .
O11' S3 C18 C17 -59.6(7) .
O10' S3 C18 C17 64.9(8) .
O12 S3 C18 C17 -115.5(6) .
O12' S3 C18 C17 179.5(6) .
O11 S3 C18 C17 -3.5(7) .
O10 S3 C18 C19 -65.8(7) .
O11' S3 C18 C19 121.5(7) .
O10' S3 C18 C19 -114.1(7) .
O12 S3 C18 C19 65.5(6) .
O12' S3 C18 C19 0.6(7) .
O11 S3 C18 C19 177.5(6) .
C17 C18 C19 C20 -2.0(7) .
S3 C18 C19 C20 177.0(3) .
C18 C19 C20 C21 0.6(6) .
C18 C19 C20 C22 179.4(4) .
C19 C20 C21 O9 -179.1(4) .
C22 C20 C21 O9 2.0(6) .
C19 C20 C21 C16 -0.2(6) .
C22 C20 C21 C16 -179.0(4) .
C17 C16 C21 O9 -179.7(4) .
C15 C16 C21 O9 0.8(6) .
C17 C16 C21 C20 1.2(6) .
C15 C16 C21 C20 -178.2(4) .
C19 C20 C22 C23 110.3(5) .
C21 C20 C22 C23 -70.9(5) .
C20 C22 C23 C24 -69.6(5) .
C20 C22 C23 C28 111.2(4) .
C28 C23 C24 C25 0.6(5) .
C22 C23 C24 C25 -178.7(3) .
C23 C24 C25 C26 2.9(6) .
C23 C24 C25 S4 -178.1(3) .
O15 S4 C25 C24 -102.1(4) .
O16 S4 C25 C24 135.4(4) .
O14 S4 C25 C24 17.1(4) .
O15 S4 C25 C26 76.9(4) .
O16 S4 C25 C26 -45.6(4) .
O14 S4 C25 C26 -164.0(4) .
C24 C25 C26 C27 -2.1(6) .
S4 C25 C26 C27 179.0(3) .
C25 C26 C27 C28 -2.2(5) .
C25 C26 C27 C29 175.9(3) .
C24 C23 C28 O13 175.9(3) .
C22 C23 C28 O13 -4.8(5) .
C24 C23 C28 C27 -4.9(5) .
C22 C23 C28 C27 174.3(3) .
C26 C27 C28 O13 -175.3(3) .
C29 C27 C28 O13 6.7(5) .
C26 C27 C28 C23 5.7(5) .
C29 C27 C28 C23 -172.4(3) .
C26 C27 C29 C30 54.2(5) .
C28 C27 C29 C30 -127.7(4) .
C27 C29 C30 C31 -103.7(5) .
C27 C29 C30 C35 80.0(5) .
C35 C30 C31 C32 -0.7(6) .
C29 C30 C31 C32 -177.0(4) .
C30 C31 C32 C33 2.8(7) .
C30 C31 C32 S5 -178.3(3) .
O20 S5 C32 C31 -151.0(11) .
O18 S5 C32 C31 95.5(9) .
O19' S5 C32 C31 31.2(10) .
O18' S5 C32 C31 145.0(9) .
O19 S5 C32 C31 -22.6(7) .
O20' S5 C32 C31 -112.0(7) .
O20 S5 C32 C33 27.9(11) .
O18 S5 C32 C33 -85.6(9) .
O19' S5 C32 C33 -149.9(10) .
O18' S5 C32 C33 -36.1(9) .
O19 S5 C32 C33 156.3(6) .
O20' S5 C32 C33 66.9(8) .
C31 C32 C33 C34 -2.3(7) .
S5 C32 C33 C34 178.7(4) .
C32 C33 C34 C35 -0.2(7) .
C32 C33 C34 C1 176.8(4) .
C2 C1 C34 C33 90.7(5) .
C2 C1 C34 C35 -92.3(5) .
C33 C34 C35 O17 -178.1(4) .
C1 C34 C35 O17 4.9(6) .
C33 C34 C35 C30 2.5(6) .
C1 C34 C35 C30 -174.5(4) .
C31 C30 C35 O17 178.5(4) .
C29 C30 C35 O17 -5.1(6) .
C31 C30 C35 C34 -2.0(6) .
C29 C30 C35 C34 174.3(4) .
C41 C37 C38 C39 0.0 .
C36 C37 C38 C39 -179.2(5) .
C37 C38 C39 N1 0.0 .
C38 C39 N1 C40 0.0 .
C38 C39 N1 C42 179.7(4) .
C39 N1 C40 C41 0.0 .
C42 N1 C40 C41 -179.7(4) .
N1 C40 C41 C37 0.0 .
C38 C37 C41 C40 0.0 .
C36 C37 C41 C40 179.2(4) .
C39 N1 C42 C42 91.3(8) 2
C40 N1 C42 C42 -88.9(7) 2
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 0.000 0.000 1968 730 ' '
2 0.500 0.500 0.247 1968 730 ' '
