#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111823.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_7111823
loop_
_publ_author_name
'Krzysztof M. Bak'
'Michal J. Chmielewski'
_publ_section_title
;
 Sulfate templated assembly of neutral receptors in aqueous DMSO --
 orthogonal versus biplane structures
;
_journal_name_full               Chem.Commun.
_journal_page_first              1305
_journal_paper_doi               10.1039/c3cc48463g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '2(C24 H29 Cl2 N3 O2), 2(C16 H36 N), O4 S'
_chemical_formula_sum            'C80 H130 Cl4 N8 O8 S'
_chemical_formula_weight         1505.78
_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                 114.437(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.289(2)
_cell_length_b                   14.5923(6)
_cell_length_c                   24.1216(13)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7520
_cell_measurement_theta_min      1.9260
_cell_volume                     8424.5(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'ortep, Wingx, Mercury, Olex2'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4441
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Xcalibur, Opal'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42958
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0485
_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)+(0.0514P)²+5.8033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                6436
_reflns_number_total             9955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48463g.txt
_cod_data_source_block           kb71_xp
_cod_original_cell_volume        8424.6(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111823
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
Cl1 Cl 0.16974(8) 0.04657(12) 0.23727(9) 0.0464(4) Uani 0.66 1 d P A 1
Cl1A Cl 0.16694(15) 0.0158(2) 0.25023(17) 0.0457(7) Uani 0.34 1 d P A 2
Cl2 Cl 0.40933(14) -0.3706(2) 0.43426(16) 0.0524(6) Uani 0.76 1 d P A 1
Cl2A Cl 0.3967(5) -0.3611(7) 0.4313(5) 0.053(2) Uani 0.24 1 d P A 2
S1S S 0.50476(14) 0.94013(6) 0.76026(7) 0.0249(4) Uani 0.50 1 d P . .
O1 O 0.57358(6) -0.21112(13) 0.43806(6) 0.0565(5) Uani 1 1 d . . .
O2 O 0.2790(2) 0.2314(4) 0.1819(4) 0.078(2) Uani 0.482(8) 1 d P B 1
O2A O 0.30651(18) 0.2696(3) 0.21675(17) 0.0405(13) Uani 0.518(8) 1 d P B 2
O2S O 0.50608(12) 0.90701(18) 0.70314(12) 0.0266(5) Uani 0.50 1 d P . .
O3S O 0.46242(12) 0.8915(2) 0.77435(13) 0.0340(7) Uani 0.50 1 d P . .
O4S O 0.48984(15) 1.03972(16) 0.7531(2) 0.0293(8) Uani 0.50 1 d P . .
O5S O 0.56038(9) 0.92918(16) 0.81052(10) 0.0270(5) Uani 0.50 1 d P . .
N7 N 0.35156(8) 0.13247(13) 0.22597(8) 0.0433(4) Uani 1 1 d . . .
H7 H 0.3824(11) 0.1136(17) 0.2270(11) 0.061(8) Uiso 1 1 d . . .
N14 N 0.40494(7) -0.03159(13) 0.30101(7) 0.0360(4) Uani 1 1 d . A .
H14 H 0.4278(9) -0.0034(15) 0.2957(10) 0.042(7) Uiso 1 1 d . . .
N21 N 0.51016(6) -0.14382(12) 0.35232(7) 0.0331(4) Uani 1 1 d . . .
H21 H 0.5070(8) -0.1106(14) 0.3231(9) 0.033(6) Uiso 1 1 d . . .
N28 N 0.40937(6) 0.27784(12) 0.40466(6) 0.0373(4) Uani 1 1 d . . .
C1 C 0.23950(9) 0.01834(19) 0.25718(10) 0.0549(7) Uani 1 1 d . . .
C2 C 0.26480(9) -0.05850(18) 0.28982(10) 0.0514(6) Uani 1 1 d . A .
H2 H 0.2450 -0.1018 0.3028 0.062 Uiso 1 1 calc R . .
C3 C 0.32205(8) -0.06933(16) 0.30296(9) 0.0432(5) Uani 1 1 d . . .
C4 C 0.34972(8) -0.00479(15) 0.28226(8) 0.0388(5) Uani 1 1 d . A .
C5 C 0.32212(8) 0.07221(16) 0.24753(9) 0.0431(5) Uani 1 1 d . A .
C6 C 0.26607(9) 0.08297(18) 0.23592(9) 0.0507(6) Uani 1 1 d . A .
H6 H 0.2459 0.1345 0.2135 0.061 Uiso 1 1 calc R . .
C8 C 0.3269(3) 0.2040(7) 0.1963(4) 0.047(2) Uani 0.482(8) 1 d P B 1
C8A C 0.3434(3) 0.2280(5) 0.2090(3) 0.0291(13) Uani 0.518(8) 1 d P B 2
C9 C 0.3693(8) 0.2558(11) 0.1782(8) 0.043(4) Uani 0.482(8) 1 d P B 1
H9A H 0.3708 0.3207 0.1907 0.052 Uiso 0.482(8) 1 calc PR B 1
H9B H 0.4069 0.2291 0.2007 0.052 Uiso 0.482(8) 1 calc PR B 1
C9A C 0.3777(8) 0.2757(10) 0.1827(7) 0.033(2) Uani 0.518(8) 1 d P B 2
H9AA H 0.4138 0.2431 0.1955 0.040 Uiso 0.518(8) 1 calc PR B 2
H9AB H 0.3858 0.3383 0.2001 0.040 Uiso 0.518(8) 1 calc PR B 2
C10 C 0.3556(6) 0.2523(6) 0.1133(7) 0.041(2) Uani 0.482(8) 1 d P B 1
C10A C 0.3498(6) 0.2836(6) 0.1095(7) 0.038(2) Uani 0.518(8) 1 d P B 2
C11 C 0.3555(3) 0.1520(5) 0.0945(4) 0.0559(18) Uani 0.482(8) 1 d P B 1
H11A H 0.3912 0.1233 0.1206 0.084 Uiso 0.482(8) 1 calc PR B 1
H11B H 0.3505 0.1492 0.0519 0.084 Uiso 0.482(8) 1 calc PR B 1
H11C H 0.3249 0.1192 0.0988 0.084 Uiso 0.482(8) 1 calc PR B 1
C11A C 0.3328(3) 0.1893(4) 0.0801(2) 0.0456(14) Uani 0.518(8) 1 d P B 2
H11D H 0.3652 0.1484 0.0952 0.068 Uiso 0.518(8) 1 calc PR B 2
H11E H 0.3187 0.1950 0.0358 0.068 Uiso 0.518(8) 1 calc PR B 2
H11F H 0.3034 0.1638 0.0906 0.068 Uiso 0.518(8) 1 calc PR B 2
C12 C 0.3912(6) 0.3274(9) 0.0882(6) 0.062(3) Uani 0.482(8) 1 d P B 1
H12A H 0.3932 0.3872 0.1075 0.093 Uiso 0.482(8) 1 calc PR B 1
H12B H 0.3718 0.3338 0.0439 0.093 Uiso 0.482(8) 1 calc PR B 1
H12C H 0.4291 0.3043 0.0989 0.093 Uiso 0.482(8) 1 calc PR B 1
C12A C 0.4039(5) 0.3024(7) 0.1042(5) 0.055(2) Uani 0.518(8) 1 d P B 2
H12D H 0.4168 0.3644 0.1190 0.082 Uiso 0.518(8) 1 calc PR B 2
H12E H 0.3981 0.2972 0.0615 0.082 Uiso 0.518(8) 1 calc PR B 2
H12F H 0.4321 0.2577 0.1288 0.082 Uiso 0.518(8) 1 calc PR B 2
C13 C 0.3012(3) 0.3004(8) 0.0748(3) 0.083(3) Uani 0.482(8) 1 d P B 1
H13A H 0.2960 0.3009 0.0322 0.125 Uiso 0.482(8) 1 calc PR B 1
H13B H 0.3025 0.3636 0.0892 0.125 Uiso 0.482(8) 1 calc PR B 1
H13C H 0.2701 0.2679 0.0783 0.125 Uiso 0.482(8) 1 calc PR B 1
C13A C 0.2985(3) 0.3459(5) 0.0912(3) 0.0631(18) Uani 0.518(8) 1 d P B 2
H13D H 0.2704 0.3163 0.1021 0.095 Uiso 0.518(8) 1 calc PR B 2
H13E H 0.2828 0.3567 0.0472 0.095 Uiso 0.518(8) 1 calc PR B 2
H13F H 0.3095 0.4045 0.1128 0.095 Uiso 0.518(8) 1 calc PR B 2
C15 C 0.41303(8) -0.11234(14) 0.33331(8) 0.0356(4) Uani 1 1 d . . .
C16 C 0.46117(8) -0.16741(14) 0.35948(8) 0.0339(4) Uani 1 1 d . A .
C17 C 0.45712(8) -0.24674(14) 0.38901(8) 0.0389(5) Uani 1 1 d . . .
H17 H 0.4887 -0.2858 0.4070 0.047 Uiso 1 1 calc R A .
C18 C 0.40699(9) -0.26955(15) 0.39254(9) 0.0441(5) Uani 1 1 d . A .
C19 C 0.35916(9) -0.21779(16) 0.36629(9) 0.0464(5) Uani 1 1 d . . .
H19 H 0.3254 -0.2355 0.3688 0.056 Uiso 1 1 calc R A .
C20 C 0.36243(8) -0.13845(15) 0.33596(9) 0.0401(5) Uani 1 1 d . A .
C22 C 0.56306(8) -0.16986(14) 0.39033(8) 0.0357(4) Uani 1 1 d . . .
C23 C 0.60824(8) -0.14709(13) 0.36985(8) 0.0323(4) Uani 1 1 d . . .
H23A H 0.6408(8) -0.1213(13) 0.4053(9) 0.039 Uiso 1 1 d . . .
H23B H 0.5970(8) -0.0988(14) 0.3396(9) 0.039 Uiso 1 1 d . . .
C24 C 0.62830(7) -0.23089(13) 0.34518(8) 0.0296(4) Uani 1 1 d . . .
C25 C 0.67414(8) -0.19834(16) 0.32622(10) 0.0463(5) Uani 1 1 d . . .
H25A H 0.6598 -0.1482 0.2968 0.069 Uiso 1 1 calc R . .
H25B H 0.6857 -0.2493 0.3076 0.069 Uiso 1 1 calc R . .
H25C H 0.7063 -0.1766 0.3622 0.069 Uiso 1 1 calc R . .
C26 C 0.65219(8) -0.30576(14) 0.39326(9) 0.0404(5) Uani 1 1 d . . .
H26A H 0.6830 -0.2806 0.4292 0.061 Uiso 1 1 calc R . .
H26B H 0.6660 -0.3564 0.3766 0.061 Uiso 1 1 calc R . .
H26C H 0.6229 -0.3284 0.4049 0.061 Uiso 1 1 calc R . .
C27 C 0.57966(8) -0.27002(14) 0.28969(8) 0.0361(4) Uani 1 1 d . . .
H27A H 0.5508 -0.2927 0.3020 0.054 Uiso 1 1 calc R . .
H27B H 0.5931 -0.3205 0.2725 0.054 Uiso 1 1 calc R . .
H27C H 0.5639 -0.2219 0.2590 0.054 Uiso 1 1 calc R . .
C29 C 0.39270(8) 0.34541(18) 0.44158(9) 0.0443(5) Uani 1 1 d . C .
H29A H 0.4235(10) 0.3845(16) 0.4606(10) 0.053 Uiso 1 1 d . . .
H29B H 0.3888(9) 0.3092(16) 0.4725(11) 0.053 Uiso 1 1 d . . .
C30 C 0.34044(8) 0.40166(17) 0.40777(9) 0.0482(6) Uani 1 1 d . . .
H30A H 0.3098 0.3613 0.3813 0.058 Uiso 1 1 calc R C .
H30B H 0.3477 0.4478 0.3818 0.058 Uiso 1 1 calc R . .
C31 C 0.32382(10) 0.4492(2) 0.45377(11) 0.0630(7) Uani 1 1 d . C .
H31A H 0.3564 0.4837 0.4827 0.076 Uiso 1 1 calc R . .
H31B H 0.3140 0.4021 0.4772 0.076 Uiso 1 1 calc R . .
C32 C 0.27468(10) 0.5150(2) 0.42527(12) 0.0671(8) Uani 1 1 d . . .
H32A H 0.2636 0.5380 0.4568 0.101 Uiso 1 1 calc R C .
H32B H 0.2431 0.4827 0.3940 0.101 Uiso 1 1 calc R . .
H32C H 0.2857 0.5666 0.4066 0.101 Uiso 1 1 calc R . .
C33 C 0.3568(2) 0.2189(4) 0.3810(3) 0.0294(10) Uani 0.450(6) 1 d P C 2
H33A H 0.3253 0.2564 0.3528 0.035 Uiso 0.450(6) 1 calc PR C 2
H33B H 0.3623 0.1676 0.3572 0.035 Uiso 0.450(6) 1 calc PR C 2
C33A C 0.37053(18) 0.1953(3) 0.37134(19) 0.0311(10) Uani 0.550(6) 1 d P C 1
H33C H 0.3351 0.2201 0.3404 0.037 Uiso 0.550(6) 1 calc PR C 1
H33D H 0.3888 0.1600 0.3496 0.037 Uiso 0.550(6) 1 calc PR C 1
C34 C 0.34013(18) 0.1791(3) 0.42970(19) 0.0294(10) Uani 0.450(6) 1 d P C 2
H34A H 0.3215(17) 0.230(3) 0.4436(19) 0.035 Uiso 0.450(6) 1 d P C 2
H34B H 0.3715(18) 0.159(3) 0.466(2) 0.035 Uiso 0.450(6) 1 d P C 2
C34A C 0.35652(14) 0.1294(3) 0.41243(15) 0.0322(11) Uani 0.550(6) 1 d P C 1
H34C H 0.3580 0.0660 0.3985 0.039 Uiso 0.550(6) 1 calc PR C 1
H34D H 0.3861 0.1349 0.4543 0.039 Uiso 0.550(6) 1 calc PR C 1
C35 C 0.2993(4) 0.1001(5) 0.4048(4) 0.0401(16) Uani 0.450(6) 1 d P C 2
H35A H 0.2652 0.1218 0.3703 0.048 Uiso 0.450(6) 1 calc PR C 2
H35B H 0.3164 0.0514 0.3895 0.048 Uiso 0.450(6) 1 calc PR C 2
C35A C 0.3010(3) 0.1426(5) 0.4151(3) 0.0461(15) Uani 0.550(6) 1 d P C 1
H35C H 0.2716 0.1456 0.3730 0.055 Uiso 0.550(6) 1 calc PR C 1
H35D H 0.3012 0.2021 0.4349 0.055 Uiso 0.550(6) 1 calc PR C 1
C36 C 0.28498(10) 0.06400(17) 0.45103(11) 0.0471(5) Uani 1 1 d . . .
H36A H 0.3054 0.0738 0.4950 0.071 Uiso 0.550(6) 1 calc PR C 1
H36B H 0.2951 0.0041 0.4401 0.071 Uiso 0.550(6) 1 calc PR C 1
H36C H 0.2447 0.0658 0.4401 0.071 Uiso 0.550(6) 1 calc PR C 1
H36D H 0.321(2) 0.041(4) 0.492(3) 0.071 Uiso 0.450(6) 1 d P C 2
H36E H 0.257(2) 0.007(4) 0.432(3) 0.071 Uiso 0.450(6) 1 d P C 2
H36F H 0.259(2) 0.106(4) 0.467(3) 0.071 Uiso 0.450(6) 1 d P C 2
C37 C 0.46331(7) 0.23292(13) 0.44896(8) 0.0329(4) Uani 1 1 d . C .
H37A H 0.4935 0.2793 0.4608 0.040 Uiso 1 1 calc R . .
H37B H 0.4584 0.2161 0.4862 0.040 Uiso 1 1 calc R . .
C38 C 0.48272(9) 0.14878(14) 0.42676(8) 0.0423(5) Uani 1 1 d . . .
H38A H 0.4860 0.1627 0.3882 0.051 Uiso 1 1 calc R C .
H38B H 0.4553 0.0986 0.4190 0.051 Uiso 1 1 calc R . .
C39 C 0.53924(9) 0.11941(14) 0.47508(9) 0.0413(5) Uani 1 1 d . C .
H39A H 0.5674 0.1667 0.4787 0.050 Uiso 1 1 calc R . .
H39B H 0.5369 0.1148 0.5149 0.050 Uiso 1 1 calc R . .
C40 C 0.55786(11) 0.02800(16) 0.45995(11) 0.0562(6) Uani 1 1 d . . .
H40A H 0.5950 0.0127 0.4912 0.084 Uiso 1 1 calc R C .
H40B H 0.5595 0.0319 0.4202 0.084 Uiso 1 1 calc R . .
H40C H 0.5312 -0.0197 0.4587 0.084 Uiso 1 1 calc R . .
C42 C 0.41820(8) 0.32460(14) 0.35282(8) 0.0387(5) Uani 1 1 d . C .
H42A H 0.4337 0.2790 0.3336 0.046 Uiso 1 1 calc R . .
H42B H 0.3813 0.3439 0.3217 0.046 Uiso 1 1 calc R . .
C43 C 0.45645(8) 0.40733(13) 0.37077(9) 0.0364(4) Uani 1 1 d . . .
H43A H 0.4912 0.3919 0.4066 0.044 Uiso 1 1 calc R C .
H43B H 0.4379 0.4582 0.3824 0.044 Uiso 1 1 calc R . .
C44 C 0.47099(9) 0.43830(16) 0.31858(10) 0.0480(5) Uani 1 1 d . C .
H44A H 0.4921 0.3891 0.3091 0.058 Uiso 1 1 calc R . .
H44B H 0.4361 0.4490 0.2818 0.058 Uiso 1 1 calc R . .
C45 C 0.50546(12) 0.52512(16) 0.33451(14) 0.0677(8) Uani 1 1 d . . .
H45A H 0.5379 0.5169 0.3734 0.102 Uiso 1 1 calc R C .
H45B H 0.4826 0.5760 0.3379 0.102 Uiso 1 1 calc R . .
H45C H 0.5182 0.5387 0.3025 0.102 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'
S S 0.1246 0.1234 '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
S1S S1S O2S 130.1(10) 2_656 2_656
S1S S1S O5S 144.2(11) 2_656 .
O2S S1S O5S 78.33(19) 2_656 .
S1S S1S O3S 97.1(9) 2_656 .
O2S S1S O3S 33.21(18) 2_656 .
O5S S1S O3S 110.21(18) . .
S1S S1S O2S 36.3(8) 2_656 .
O2S S1S O2S 134.0(2) 2_656 .
O5S S1S O2S 109.6(3) . .
O3S S1S O2S 111.69(17) . .
S1S S1S O4S 82.8(3) 2_656 .
O2S S1S O4S 111.3(3) 2_656 .
O5S S1S O4S 108.9(2) . .
O3S S1S O4S 107.9(3) . .
O2S S1S O4S 108.5(2) . .
S1S S1S O4S 79.9(3) 2_656 2_656
O2S S1S O4S 130.5(3) 2_656 2_656
O5S S1S O4S 97.6(2) . 2_656
O3S S1S O4S 131.4(3) . 2_656
O2S S1S O4S 94.3(2) . 2_656
O4S S1S O4S 23.52(17) . 2_656
S1S S1S O3S 66.5(8) 2_656 2_656
O2S S1S O3S 125.36(17) 2_656 2_656
O5S S1S O3S 79.3(2) . 2_656
O3S S1S O3S 122.0(2) . 2_656
O2S S1S O3S 30.38(12) . 2_656
O4S S1S O3S 123.0(2) . 2_656
O4S S1S O3S 101.4(2) 2_656 2_656
S1S S1S O5S 27.6(9) 2_656 2_656
O2S S1S O5S 104.1(3) 2_656 2_656
O5S S1S O5S 166.2(2) . 2_656
O3S S1S O5S 70.96(19) . 2_656
O2S S1S O5S 58.81(15) . 2_656
O4S S1S O5S 83.1(2) . 2_656
O4S S1S O5S 91.1(2) 2_656 2_656
O3S S1S O5S 88.46(15) 2_656 2_656
O3S O2S S1S 96.5(3) 2_656 2_656
O3S O2S S1S 83.0(3) 2_656 .
S1S O2S S1S 13.6(2) 2_656 .
O3S O2S O5S 151.6(3) 2_656 2_656
S1S O2S O5S 59.7(2) 2_656 2_656
S1S O2S O5S 72.16(18) . 2_656
O2S O3S S1S 50.3(2) 2_656 .
O2S O3S S1S 66.6(3) 2_656 2_656
S1S O3S S1S 16.38(13) . 2_656
O4S O4S S1S 79.3(2) 2_656 .
O4S O4S S1S 77.2(2) 2_656 2_656
S1S O4S S1S 17.34(11) . 2_656
S1S O5S O2S 42.00(17) . 2_656
S1S O5S S1S 8.2(2) . 2_656
O2S O5S S1S 49.03(14) 2_656 2_656
C8 N7 C5 119.2(4) . .
C8 N7 C8A 21.9(3) . .
C5 N7 C8A 132.0(4) . .
C15 N14 C4 108.74(19) . .
C22 N21 C16 125.29(17) . .
C29 N28 C42 111.80(16) . .
C29 N28 C37 106.25(13) . .
C42 N28 C37 110.74(15) . .
C29 N28 C33 98.6(3) . .
C42 N28 C33 111.6(2) . .
C37 N28 C33 117.1(3) . .
C29 N28 C33A 121.2(2) . .
C42 N28 C33A 102.18(19) . .
C37 N28 C33A 104.4(2) . .
C33 N28 C33A 22.7(2) . .
C2 C1 C6 124.5(2) . .
C2 C1 Cl1 123.8(2) . .
C6 C1 Cl1 111.70(19) . .
C2 C1 Cl1A 105.8(2) . .
C6 C1 Cl1A 129.6(2) . .
Cl1 C1 Cl1A 17.96(10) . .
C1 C2 C3 116.0(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 C20 107.13(17) . .
C2 C3 C20 132.4(2) . .
N14 C4 C3 108.77(19) . .
N14 C4 C5 129.1(2) . .
C3 C4 C5 122.11(18) . .
C6 C5 N7 123.7(2) . .
C6 C5 C4 116.9(2) . .
N7 C5 C4 119.45(18) . .
C5 C6 C1 120.1(2) . .
O2 C8 N7 130.3(8) . .
O2 C8 C9 122.3(11) . .
N7 C8 C9 107.4(10) . .
O2A C8A N7 118.0(6) . .
O2A C8A C9A 119.8(9) . .
N7 C8A C9A 122.2(9) . .
C10 C9 C8 113.5(11) . .
C8A C9A C10A 115.0(12) . .
C9 C10 C13 113.2(13) . .
C9 C10 C11 108.8(10) . .
C13 C10 C11 112.1(9) . .
C9 C10 C12 115.5(11) . .
C13 C10 C12 90.1(8) . .
C11 C10 C12 116.2(11) . .
C12A C10A C11A 103.4(9) . .
C12A C10A C13A 128.2(8) . .
C11A C10A C13A 110.3(9) . .
C12A C10A C9A 95.1(11) . .
C11A C10A C9A 110.9(8) . .
C13A C10A C9A 107.7(11) . .
N14 C15 C16 129.82(18) . .
N14 C15 C20 109.16(18) . .
C16 C15 C20 120.99(19) . .
C17 C16 C15 117.45(18) . .
C17 C16 N21 122.32(17) . .
C15 C16 N21 120.15(18) . .
C16 C17 C18 120.38(19) . .
C19 C18 C17 123.2(2) . .
C19 C18 Cl2A 111.0(4) . .
C17 C18 Cl2A 125.8(4) . .
C19 C18 Cl2 121.9(2) . .
C17 C18 Cl2 114.9(2) . .
Cl2A C18 Cl2 11.0(5) . .
C18 C19 C20 117.1(2) . .
C19 C20 C15 120.89(19) . .
C19 C20 C3 132.93(19) . .
C15 C20 C3 106.19(19) . .
O1 C22 N21 122.61(18) . .
O1 C22 C23 121.11(16) . .
N21 C22 C23 116.26(16) . .
C22 C23 C24 113.23(16) . .
C26 C24 C27 109.28(16) . .
C26 C24 C25 108.76(15) . .
C27 C24 C25 109.33(15) . .
C26 C24 C23 111.87(15) . .
C27 C24 C23 109.74(14) . .
C25 C24 C23 107.81(16) . .
N28 C29 C30 117.12(17) . .
C29 C30 C31 108.98(17) . .
C30 C31 C32 113.9(2) . .
C34 C33 N28 115.6(4) . .
C34A C33A N28 115.5(3) . .
C33 C34 C35 111.4(5) . .
C35A C34A C33A 116.5(4) . .
C36 C35 C34 110.1(5) . .
C34A C35A C36 114.3(4) . .
C35 C36 C35A 24.6(3) . .
C38 C37 N28 116.96(14) . .
C37 C38 C39 108.86(15) . .
C40 C39 C38 111.92(17) . .
C43 C42 N28 115.50(15) . .
C42 C43 C44 111.27(17) . .
C45 C44 C43 111.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C1 1.742(3) .
Cl1A C1 1.845(4) .
Cl2 C18 1.772(4) .
Cl2A C18 1.714(8) .
S1S S1S 0.453(3) 2_656
S1S O2S 1.141(4) 2_656
S1S O5S 1.472(3) .
S1S O3S 1.474(5) .
S1S O2S 1.474(3) .
S1S O4S 1.496(3) .
S1S O4S 1.508(3) 2_656
S1S O3S 1.595(4) 2_656
S1S O5S 1.859(3) 2_656
O1 C22 1.225(2) .
O2 C8 1.228(9) .
O2A C8A 1.221(8) .
O2S O3S 0.813(3) 2_656
O2S S1S 1.141(4) 2_656
O2S O5S 1.670(4) 2_656
O3S O2S 0.812(3) 2_656
O3S S1S 1.595(4) 2_656
O4S O4S 0.613(4) 2_656
O4S S1S 1.508(3) 2_656
O5S O2S 1.670(4) 2_656
O5S S1S 1.859(3) 2_656
N7 C8 1.280(10) .
N7 C5 1.406(3) .
N7 C8A 1.444(8) .
N14 C15 1.380(3) .
N14 C4 1.386(2) .
N21 C22 1.365(2) .
N21 C16 1.411(2) .
N28 C29 1.510(3) .
N28 C42 1.524(2) .
N28 C37 1.526(2) .
N28 C33 1.524(6) .
N28 C33A 1.568(4) .
C1 C2 1.373(4) .
C1 C6 1.392(4) .
C2 C3 1.413(3) .
C3 C4 1.402(3) .
C3 C20 1.442(3) .
C4 C5 1.410(3) .
C5 C6 1.390(3) .
C8 C9 1.55(2) .
C8A C9A 1.473(19) .
C9 C10 1.45(2) .
C9A C10A 1.61(2) .
C10 C13 1.515(13) .
C10 C11 1.534(11) .
C10 C12 1.706(19) .
C10A C12A 1.50(2) .
C10A C11A 1.528(11) .
C10A C13A 1.532(12) .
C15 C16 1.409(3) .
C15 C20 1.411(3) .
C16 C17 1.386(3) .
C17 C18 1.396(3) .
C18 C19 1.376(3) .
C19 C20 1.391(3) .
C22 C23 1.500(3) .
C23 C24 1.545(3) .
C24 C26 1.527(2) .
C24 C27 1.529(3) .
C24 C25 1.531(2) .
C29 C30 1.516(3) .
C30 C31 1.518(3) .
C31 C32 1.526(3) .
C33 C34 1.527(7) .
C33A C34A 1.532(5) .
C34 C35 1.519(8) .
C34A C35A 1.501(8) .
C35 C36 1.418(9) .
C35A C36 1.594(6) .
C37 C38 1.510(3) .
C38 C39 1.522(3) .
C39 C40 1.517(3) .
C42 C43 1.515(3) .
C43 C44 1.528(3) .
C44 C45 1.512(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O5S 0.85(3) 2.14(3) 2.938(3) 156(2) 5_666
N14 H14 O2S 0.78(2) 2.23(2) 2.997(3) 168(2) 5_666
N14 H14 O4S 0.78(2) 2.32(2) 2.909(3) 133(2) 6_565
N7 H7 O3S 0.85(3) 1.93(3) 2.676(3) 146(2) 6_565
N21 H21 O4S 0.83(2) 2.14(2) 2.963(4) 169.9(19) 5_666
N21 H21 O4S 0.83(2) 1.87(2) 2.694(5) 172.4(19) 6_565
N14 H14 O3S 0.78(2) 2.04(2) 2.772(4) 157(2) 6_565
