#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503398.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_4503398
loop_
_publ_author_name
'Lin, Rong-Guang'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Directing Role of Hydrophobic−Hydrophobic and
 Hydrophilic−Hydrophilic Interactions in the Self-Assembly of
 Calixarenes/Cucurbiturils-Based Architectures
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              791
_journal_paper_doi               10.1021/cg701084x
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C64 H104 Cl0.5 N24 O49.75 S4'
_chemical_formula_weight         2151.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 133.10
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8822(4)
_cell_length_b                   32.7382(6)
_cell_length_c                   16.7460(3)
_cell_measurement_reflns_used    22858
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      62.2412
_cell_measurement_theta_min      2.3475
_cell_volume                     9159.7(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction Ltd'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32011
_diffrn_reflns_theta_full        62.39
_diffrn_reflns_theta_max         62.39
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4506
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1605P)²+15.0843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                6074
_reflns_number_total             6895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701084x-file001.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
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        9160.5(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C64 H104 Cl0.50 N24 O49.75 S4'
_cod_database_code               4503398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S -0.59656(6) 0.27539(4) 0.18171(11) 0.0704(4) Uani 1 1 d .
S2 S -0.18814(6) 0.25869(3) 0.41066(8) 0.0574(3) Uani 1 1 d .
C1 C -0.5782(2) 0.22909(11) 0.1462(3) 0.0484(9) Uani 1 1 d .
C2 C -0.6396(2) 0.21141(11) 0.0471(3) 0.0436(8) Uani 1 1 d .
H2A H -0.6897 0.2249 -0.0034 0.052 Uiso 1 1 calc R
C3 C -0.62880(19) 0.17391(10) 0.0201(3) 0.0364(7) Uani 1 1 d .
C4 C -0.55435(19) 0.15488(9) 0.0967(3) 0.0348(7) Uani 1 1 d .
C5 C -0.49121(19) 0.17283(10) 0.1976(3) 0.0360(7) Uani 1 1 d .
C6 C -0.5042(2) 0.21022(11) 0.2214(3) 0.0436(8) Uani 1 1 d .
H6A H -0.4623 0.2230 0.2895 0.052 Uiso 1 1 calc R
C7 C -0.40865(19) 0.15333(11) 0.2790(3) 0.0392(7) Uani 1 1 d .
H7A H -0.3855 0.1583 0.3542 0.047 Uiso 1 1 calc R
H7B H -0.4139 0.1234 0.2669 0.047 Uiso 1 1 calc R
C8 C -0.25309(19) 0.21858(10) 0.3228(3) 0.0410(7) Uani 1 1 d .
C9 C -0.30251(19) 0.20255(10) 0.3350(3) 0.0386(7) Uani 1 1 d .
H9A H -0.3022 0.2135 0.3878 0.046 Uiso 1 1 calc R
C10 C -0.35282(18) 0.17004(10) 0.2687(2) 0.0345(7) Uani 1 1 d .
C11 C -0.35122(17) 0.15442(9) 0.1920(2) 0.0325(6) Uani 1 1 d .
C12 C -0.30215(17) 0.17121(9) 0.1785(2) 0.0323(6) Uani 1 1 d .
C13 C -0.25268(18) 0.20364(10) 0.2462(3) 0.0391(7) Uani 1 1 d .
H13A H -0.2183 0.2156 0.2396 0.047 Uiso 1 1 calc R
C14 C -0.30379(18) 0.15550(10) 0.0917(3) 0.0379(7) Uani 1 1 d .
H14A H -0.2521 0.1619 0.1140 0.045 Uiso 1 1 calc R
H14B H -0.3099 0.1254 0.0868 0.045 Uiso 1 1 calc R
C15 C 0.2247(3) 0.0746(2) 0.1959(4) 0.0845(17) Uani 1 1 d .
H15A H 0.1891 0.0898 0.1260 0.101 Uiso 1 1 calc R
H15B H 0.1975 0.0727 0.2228 0.101 Uiso 1 1 calc R
C16 C 0.3338(3) 0.10167(18) 0.3807(4) 0.0717(13) Uani 1 1 d .
C17 C 0.2338(4) 0.0000 0.2216(5) 0.074(2) Uani 1 2 d S
C18 C 0.4438(3) 0.14220(14) 0.5379(4) 0.0677(12) Uani 1 1 d .
H18A H 0.4133 0.1370 0.5590 0.081 Uiso 1 1 calc R
H18B H 0.4472 0.1722 0.5338 0.081 Uiso 1 1 calc R
C19 C 0.3340(3) 0.07454(13) 0.1205(3) 0.0553(10) Uani 1 1 d .
H19A H 0.2863 0.0908 0.0611 0.066 Uiso 1 1 calc R
H19B H 0.3695 0.0733 0.1064 0.066 Uiso 1 1 calc R
C20 C 0.3363(3) 0.12000(15) 0.2472(4) 0.0688(13) Uani 1 1 d .
H20A H 0.2995 0.1406 0.1884 0.083 Uiso 1 1 calc R
C21 C 0.4064(3) 0.14051(13) 0.3557(4) 0.0666(12) Uani 1 1 d .
H21A H 0.4019 0.1710 0.3498 0.080 Uiso 1 1 calc R
C22 C 0.2363(2) 0.02360(17) 0.0917(3) 0.0632(11) Uani 1 1 d .
H22A H 0.1879 0.0347 0.0189 0.076 Uiso 1 1 calc R
C23 C 0.3496(3) 0.0000 0.1301(4) 0.0409(10) Uani 1 2 d S
C24 C 0.4565(3) 0.09973(10) 0.2994(3) 0.0488(9) Uani 1 1 d .
C25 C 0.5794(2) 0.36056(11) 0.6466(3) 0.0478(8) Uani 1 1 d .
H25A H 0.5742 0.3305 0.6385 0.057 Uiso 1 1 calc R
H25B H 0.6224 0.3667 0.7256 0.057 Uiso 1 1 calc R
C26 C 0.4008(2) 0.42526(12) 0.6721(3) 0.0500(8) Uani 1 1 d .
H26A H 0.3582 0.4090 0.6586 0.060 Uiso 1 1 calc R
H26B H 0.4471 0.4262 0.7522 0.060 Uiso 1 1 calc R
C27 C 0.4172(3) 0.5000 0.6880(4) 0.0482(11) Uani 1 2 d S
C28 C 0.4274(2) 0.36112(9) 0.5125(3) 0.0447(8) Uani 1 1 d .
H28A H 0.4262 0.3306 0.5140 0.054 Uiso 1 1 calc R
C29 C 0.2486(3) 0.5000 0.3739(4) 0.0379(10) Uani 1 2 d S
C30 C 0.2895(2) 0.47637(11) 0.5379(3) 0.0426(7) Uani 1 1 d .
H30A H 0.2517 0.4650 0.5433 0.051 Uiso 1 1 calc R
C31 C 0.2477(2) 0.42562(10) 0.3910(3) 0.0431(8) Uani 1 1 d .
H31A H 0.2062 0.4273 0.3101 0.052 Uiso 1 1 calc R
H31B H 0.2253 0.4096 0.4148 0.052 Uiso 1 1 calc R
C32 C 0.33156(19) 0.40099(10) 0.3577(3) 0.0416(8) Uani 1 1 d .
C33 C 0.5019(2) 0.40134(10) 0.6700(3) 0.0457(8) Uani 1 1 d .
C34 C 0.3713(2) 0.38071(10) 0.5230(3) 0.0436(8) Uani 1 1 d .
H34A H 0.3427 0.3595 0.5283 0.052 Uiso 1 1 calc R
O1 O -0.6239(3) 0.26341(15) 0.2335(5) 0.1198(19) Uani 1 1 d .
O2 O -0.6613(2) 0.29614(13) 0.0795(4) 0.120(2) Uani 1 1 d .
O3 O -0.52485(18) 0.29925(9) 0.2500(3) 0.0687(8) Uani 1 1 d .
O4 O -0.54375(18) 0.11724(7) 0.0721(2) 0.0505(6) Uani 1 1 d .
O5 O -0.2277(4) 0.28254(17) 0.4338(5) 0.134(2) Uani 1 1 d .
O6 O -0.1212(3) 0.24021(16) 0.5112(5) 0.159(3) Uani 1 1 d .
O7 O -0.1737(4) 0.28249(16) 0.3550(4) 0.136(2) Uani 1 1 d .
O8 O -0.39817(14) 0.12150(7) 0.13081(19) 0.0421(5) Uani 1 1 d .
O9 O 0.3108(2) 0.08760(16) 0.4227(3) 0.0914(12) Uani 1 1 d .
O10 O 0.2307(3) 0.0000 0.2914(4) 0.097(2) Uani 1 2 d S
O11 O 0.4111(2) 0.0000 0.1489(3) 0.0454(8) Uani 1 2 d S
O12 O 0.50353(19) 0.08392(8) 0.2970(3) 0.0565(7) Uani 1 1 d .
O13 O 0.4881(2) 0.5000 0.7743(3) 0.0604(10) Uani 1 2 d S
O14 O 0.55988(16) 0.41753(8) 0.7576(2) 0.0547(7) Uani 1 1 d .
O15 O 0.29363(14) 0.41651(7) 0.26799(19) 0.0459(6) Uani 1 1 d .
O16 O 0.2228(2) 0.5000 0.2823(3) 0.0495(8) Uani 1 2 d S
N1 N 0.2970(3) 0.09697(16) 0.2730(3) 0.0779(12) Uani 1 1 d .
N2 N 0.2359(2) 0.03379(16) 0.1754(3) 0.0749(12) Uani 1 1 d .
N3 N 0.3089(2) 0.03384(11) 0.1166(3) 0.0542(8) Uani 1 1 d .
N4 N 0.3757(2) 0.09535(10) 0.2234(3) 0.0559(8) Uani 1 1 d .
N5 N 0.4767(3) 0.12630(11) 0.3783(3) 0.0613(9) Uani 1 1 d .
N6 N 0.4005(3) 0.12515(12) 0.4315(3) 0.0645(10) Uani 1 1 d .
N7 N 0.42475(18) 0.40461(9) 0.6222(2) 0.0474(7) Uani 1 1 d .
N8 N 0.39720(17) 0.37610(9) 0.4093(2) 0.0437(7) Uani 1 1 d .
N9 N 0.26520(17) 0.46621(9) 0.4350(2) 0.0421(6) Uani 1 1 d .
N10 N 0.31622(17) 0.40421(9) 0.4233(2) 0.0438(7) Uani 1 1 d .
N11 N 0.37186(18) 0.46622(9) 0.6332(2) 0.0467(7) Uani 1 1 d .
N12 N 0.50518(17) 0.37729(9) 0.6067(2) 0.0439(7) Uani 1 1 d .
Cl1 Cl -0.5000 0.03039(8) 0.0000 0.0505(6) Uani 0.50 2 d SP
O1W O 0.6307(3) 0.5000 0.8247(5) 0.0835(14) Uani 1 2 d S
O2W O 0.1490(3) 0.12316(14) -0.0465(3) 0.1183(18) Uani 1 1 d .
O3W O 0.1725(3) 0.45950(15) 0.0883(4) 0.0454(11) Uani 0.50 1 d P
O4W O 0.7551(3) 0.52294(18) 0.8714(4) 0.0582(13) Uani 0.50 1 d P
O5W O 0.5680(3) 0.03899(16) 0.2417(5) 0.0544(12) Uani 0.50 1 d P
O6W O 0.3705(8) 0.3153(4) 0.6648(9) 0.098(3) Uani 0.50 1 d P
O7W O 0.5944(4) 0.0208(2) 0.3545(6) 0.0732(17) Uani 0.50 1 d P
O8W O -0.5119(5) 0.2400(3) 0.4113(8) 0.082(2) Uani 0.50 1 d P
O9W O 0.3841(5) 0.0000 0.4944(7) 0.189(6) Uani 1 2 d S
O10W O 0.2501(6) 0.2043(2) 0.1321(8) 0.102(3) Uani 0.50 1 d P
O11W O 0.0291(5) 0.1139(4) -0.0530(7) 0.202(4) Uani 1 1 d .
O12W O 0.5184(6) 0.0463(2) 0.1441(8) 0.094(2) Uani 0.50 1 d P
O13W O 0.1889(11) 0.1947(3) 0.1284(9) 0.138(5) Uani 0.50 1 d P
O14W O 0.4015(8) 0.3498(4) 0.8302(11) 0.126(3) Uani 0.50 1 d P
O15W O 0.0482(7) 0.0267(4) -0.0280(7) 0.144(5) Uani 0.50 1 d P
O16W O 0.0000 0.0490(5) 0.0000 0.221(15) Uani 0.50 2 d SP
O17W O 0.2715(14) 0.3460(10) 0.578(2) 0.163(13) Uani 0.25 1 d P
O18W O 0.463(2) 0.5000 0.500(4) 0.21(3) Uani 0.25 2 d SP
O19W O -0.5144(13) 0.2526(8) 0.4546(12) 0.256(16) Uani 0.50 1 d P
O20W O 0.0648(15) 0.213(3) 0.109(5) 0.31(7) Uani 0.13 1 d P
O21W O -0.5000 0.2388(11) 0.0000 0.26(2) Uani 0.50 2 d SP
O22W O 0.4040(17) 0.3131(7) 0.742(4) 0.266(18) Uani 0.50 1 d P
O23W O 0.5000 0.0297(9) 0.5000 0.17(2) Uani 0.25 2 d SP
O24W O 0.091(4) 0.2144(17) 0.085(2) 0.32(4) Uani 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 S1 O3 113.8(3) . .
O1 S1 O2 109.0(4) . .
O3 S1 O2 112.0(3) . .
O1 S1 C1 105.7(2) . .
O3 S1 C1 109.17(16) . .
O2 S1 C1 106.7(2) . .
O7 S2 O6 117.8(5) . .
O7 S2 O5 110.6(4) . .
O6 S2 O5 106.2(5) . .
O7 S2 C8 107.66(19) . .
O6 S2 C8 106.4(2) . .
O5 S2 C8 107.6(2) . .
C2 C1 C6 121.1(3) . .
C2 C1 S1 119.0(3) . .
C6 C1 S1 119.8(3) . .
C1 C2 C3 120.4(3) . .
C2 C3 C4 118.1(3) . .
C2 C3 C14 119.8(3) . 2_455
C4 C3 C14 122.0(3) . 2_455
O4 C4 C3 118.6(3) . .
O4 C4 C5 119.5(3) . .
C3 C4 C5 121.9(3) . .
C6 C5 C4 118.2(3) . .
C6 C5 C7 119.6(3) . .
C4 C5 C7 122.2(3) . .
C5 C6 C1 120.2(3) . .
C10 C7 C5 112.1(3) . .
C13 C8 C9 121.9(3) . .
C13 C8 S2 120.2(3) . .
C9 C8 S2 117.9(3) . .
C8 C9 C10 119.0(3) . .
C9 C10 C11 118.9(3) . .
C9 C10 C7 119.3(3) . .
C11 C10 C7 121.8(3) . .
O8 C11 C12 119.7(3) . .
O8 C11 C10 118.4(3) . .
C12 C11 C10 121.9(3) . .
C13 C12 C11 117.6(3) . .
C13 C12 C14 120.8(3) . .
C11 C12 C14 121.6(3) . .
C8 C13 C12 120.6(3) . .
C3 C14 C12 112.7(2) 2_455 .
N1 C15 N2 114.1(4) . .
O9 C16 N6 126.3(5) . .
O9 C16 N1 126.2(6) . .
N6 C16 N1 107.5(4) . .
O10 C17 N2 126.1(3) . .
O10 C17 N2 126.1(3) . 6
N2 C17 N2 107.8(5) . 6
N6 C18 N5 114.4(3) . 2_656
N3 C19 N4 114.1(3) . .
N1 C20 N4 114.9(4) . .
N1 C20 C21 103.6(3) . .
N4 C20 C21 103.0(4) . .
N5 C21 N6 114.1(3) . .
N5 C21 C20 104.1(3) . .
N6 C21 C20 103.7(4) . .
N2 C22 N3 115.6(4) . .
N2 C22 C22 103.3(3) . 6
N3 C22 C22 103.4(3) . 6
O11 C23 N3 125.6(2) . 6
O11 C23 N3 125.6(2) . .
N3 C23 N3 108.7(4) 6 .
O12 C24 N4 126.2(4) . .
O12 C24 N5 125.3(4) . .
N4 C24 N5 108.5(3) . .
N12 C25 N8 113.8(3) . 2_656
N11 C26 N7 114.4(3) . .
O13 C27 N11 125.4(2) . .
O13 C27 N11 125.4(2) . 6_565
N11 C27 N11 109.2(4) . 6_565
N8 C28 N12 114.0(3) . .
N8 C28 C34 103.9(3) . .
N12 C28 C34 102.9(3) . .
O16 C29 N9 126.3(2) . 6_565
O16 C29 N9 126.3(2) . .
N9 C29 N9 107.3(4) 6_565 .
N9 C30 N11 114.4(3) . .
N9 C30 C30 103.34(18) . 6_565
N11 C30 C30 103.26(19) . 6_565
N9 C31 N10 114.0(3) . .
O15 C32 N10 126.9(3) . .
O15 C32 N8 124.9(3) . .
N10 C32 N8 108.1(3) . .
O14 C33 N7 125.0(4) . .
O14 C33 N12 125.9(3) . .
N7 C33 N12 109.1(3) . .
N7 C34 N10 115.1(3) . .
N7 C34 C28 103.8(3) . .
N10 C34 C28 103.0(3) . .
C16 N1 C15 122.4(5) . .
C16 N1 C20 112.5(5) . .
C15 N1 C20 124.9(4) . .
C17 N2 C15 122.2(4) . .
C17 N2 C22 112.7(5) . .
C15 N2 C22 124.2(5) . .
C23 N3 C19 122.7(3) . .
C23 N3 C22 112.3(4) . .
C19 N3 C22 125.0(3) . .
C24 N4 C19 122.3(3) . .
C24 N4 C20 112.7(4) . .
C19 N4 C20 124.0(4) . .
C24 N5 C18 122.7(4) . 2_656
C24 N5 C21 111.6(4) . .
C18 N5 C21 125.1(4) 2_656 .
C16 N6 C18 121.5(4) . .
C16 N6 C21 112.4(4) . .
C18 N6 C21 123.5(4) . .
C33 N7 C26 123.5(3) . .
C33 N7 C34 112.0(3) . .
C26 N7 C34 124.1(3) . .
C32 N8 C28 112.2(3) . .
C32 N8 C25 121.9(3) . 2_656
C28 N8 C25 124.7(3) . 2_656
C29 N9 C31 121.6(3) . .
C29 N9 C30 112.9(3) . .
C31 N9 C30 124.9(3) . .
C32 N10 C31 123.0(3) . .
C32 N10 C34 112.8(3) . .
C31 N10 C34 123.9(3) . .
C27 N11 C26 123.4(3) . .
C27 N11 C30 112.1(3) . .
C26 N11 C30 124.2(3) . .
C33 N12 C25 122.1(3) . .
C33 N12 C28 112.2(3) . .
C25 N12 C28 123.2(3) . .
O3W O4W O4W 113.9(3) 5_666 6_565
O12W O5W O7W 152.0(6) . .
O7W O7W O5W 111.1(3) 6 .
O16W O15W O15W 116.6(7) . 6
O15W O16W O15W 126.9(15) 2 .
O8W O19W O19W 141(2) . 2_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.428(5) .
S1 O3 1.430(3) .
S1 O2 1.456(5) .
S1 C1 1.780(3) .
S2 O7 1.416(4) .
S2 O6 1.422(5) .
S2 O5 1.435(5) .
S2 C8 1.764(3) .
C1 C2 1.370(5) .
C1 C6 1.386(5) .
C2 C3 1.387(5) .
C3 C4 1.396(5) .
C3 C14 1.517(5) 2_455
C4 O4 1.373(4) .
C4 C5 1.397(5) .
C5 C6 1.381(5) .
C5 C7 1.522(5) .
C7 C10 1.505(4) .
C8 C13 1.378(5) .
C8 C9 1.383(5) .
C9 C10 1.395(5) .
C10 C11 1.405(5) .
C11 O8 1.364(4) .
C11 C12 1.401(4) .
C12 C13 1.393(5) .
C12 C14 1.518(5) .
C14 C3 1.517(5) 2_455
C15 N1 1.422(8) .
C15 N2 1.443(8) .
C16 O9 1.221(6) .
C16 N6 1.367(7) .
C16 N1 1.382(6) .
C17 O10 1.218(8) .
C17 N2 1.369(6) .
C17 N2 1.369(6) 6
C18 N6 1.434(6) .
C18 N5 1.436(7) 2_656
C19 N3 1.435(6) .
C19 N4 1.448(6) .
C20 N1 1.448(7) .
C20 N4 1.454(5) .
C20 C21 1.531(8) .
C21 N5 1.454(6) .
C21 N6 1.455(6) .
C22 N2 1.448(5) .
C22 N3 1.449(6) .
C22 C22 1.545(11) 6
C23 O11 1.214(6) .
C23 N3 1.363(4) 6
C23 N3 1.363(4) .
C24 O12 1.220(5) .
C24 N4 1.357(6) .
C24 N5 1.371(5) .
C25 N12 1.442(5) .
C25 N8 1.451(5) 2_656
C26 N11 1.439(5) .
C26 N7 1.444(5) .
C27 O13 1.232(7) .
C27 N11 1.357(4) .
C27 N11 1.357(4) 6_565
C28 N8 1.440(5) .
C28 N12 1.449(5) .
C28 C34 1.549(5) .
C29 O16 1.209(6) .
C29 N9 1.373(4) 6_565
C29 N9 1.373(4) .
C30 N9 1.442(5) .
C30 N11 1.449(5) .
C30 C30 1.547(7) 6_565
C31 N9 1.438(5) .
C31 N10 1.442(5) .
C32 O15 1.219(4) .
C32 N10 1.366(5) .
C32 N8 1.376(5) .
C33 O14 1.238(5) .
C33 N7 1.356(5) .
C33 N12 1.363(5) .
C34 N7 1.446(5) .
C34 N10 1.447(5) .
N5 C18 1.436(7) 2_656
N8 C25 1.451(5) 2_656
Cl1 Cl1 1.990(5) 5_455
O3W O4W 1.417(8) 5_666
O4W O3W 1.417(8) 5_666
O4W O4W 1.502(12) 6_565
O5W O12W 1.217(11) .
O5W O7W 1.651(10) .
O6W O22W 0.95(4) .
O7W O7W 1.365(14) 6
O8W O19W 0.871(17) .
O10W O13W 1.396(19) .
O15W O16W 1.635(14) .
O15W O15W 1.75(3) 6
O16W O15W 1.635(14) 2
O18W O18W 1.68(14) 5_666
O19W O19W 1.17(4) 2_456
O20W O24W 0.92(8) .
