#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179904 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020009.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_7020009
loop_
_publ_author_name
'Basu, Arghya'
'Das, Gopal'
_publ_section_title
;
 Encapsulation of divalent tetrahedral oxyanions of sulfur within the
 rigidified dimeric capsular assembly of a tripodal receptor: first
 crystallographic evidence of thiosulfate encapsulation within neutral
 receptor capsule.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10792
_journal_page_last               10802
_journal_paper_doi               10.1039/c2dt30999h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C70 H100 Cl6 N16 O3 S8'
_chemical_formula_weight         1682.84
_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                 95.818(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7854(14)
_cell_length_b                   25.836(3)
_cell_length_c                   48.851(5)
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      0.84
_cell_volume                     17309(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            39255
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         16497
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1719P)²+22.9775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.3113
_reflns_number_gt                20954
_reflns_number_total             21045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30999h.txt
_cod_data_source_block           Complex2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7020009
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
S7 S 0.9332(2) 0.23520(12) 0.13143(6) 0.0653(9) Uani 1 1 d .
S5 S 0.5248(2) 0.25376(14) 0.07231(7) 0.1008(12) Uani 1 1 d .
S8 S 0.9757(2) 0.23165(14) 0.17074(7) 0.0983(12) Uani 1 1 d .
S2 S 1.0672(2) 0.03598(13) 0.07957(6) 0.0942(11) Uani 1 1 d .
S4 S 0.7856(3) 0.42440(14) 0.20076(7) 0.1063(13) Uani 1 1 d .
S6 S 0.9754(2) 0.40769(15) 0.04554(7) 0.1092(13) Uani 1 1 d .
S3 S 0.7979(3) 0.04718(15) 0.20279(8) 0.1210(14) Uani 1 1 d .
N1 N 1.1099(8) 0.0773(4) 0.1733(2) 0.077(3) Uani 1 1 d .
C2 C 1.2442(9) 0.1213(6) 0.1529(4) 0.138(7) Uani 1 1 d .
H2A H 1.3148 0.1231 0.1550 0.165 Uiso 1 1 calc R
H2B H 1.2246 0.1019 0.1362 0.165 Uiso 1 1 calc R
C1 C 1.2107(13) 0.0922(6) 0.1773(3) 0.119(5) Uani 1 1 d .
H1A H 1.2505 0.0615 0.1807 0.143 Uiso 1 1 calc R
H1B H 1.2208 0.1140 0.1936 0.143 Uiso 1 1 calc R
C3 C 1.2544(8) 0.2161(6) 0.1578(3) 0.088(4) Uani 1 1 d .
C5 C 1.3166(12) 0.3320(6) 0.1555(2) 0.082(4) Uani 1 1 d .
H5 H 1.3689 0.3100 0.1535 0.098 Uiso 1 1 calc R
C4 C 1.2251(12) 0.3124(6) 0.1548(2) 0.074(3) Uani 1 1 d .
C8 C 1.1636(16) 0.3996(8) 0.1594(3) 0.110(5) Uani 1 1 d .
H8 H 1.1122 0.4226 0.1604 0.132 Uiso 1 1 calc R
C6 C 1.3323(11) 0.3839(8) 0.1592(2) 0.090(4) Uani 1 1 d .
C7 C 1.2591(19) 0.4177(6) 0.1611(3) 0.108(5) Uani 1 1 d .
H7 H 1.2721 0.4528 0.1635 0.130 Uiso 1 1 calc R
C9 C 1.1460(10) 0.3475(7) 0.1562(2) 0.085(4) Uani 1 1 d .
H9 H 1.0824 0.3351 0.1549 0.102 Uiso 1 1 calc R
C13 C 0.9732(8) 0.1414(8) 0.0525(4) 0.087(4) Uani 1 1 d D
C11 C 0.9967(8) 0.0362(4) 0.1367(2) 0.070(3) Uani 1 1 d .
H11A H 0.9899 0.0054 0.1253 0.083 Uiso 1 1 calc R
H11B H 0.9475 0.0347 0.1495 0.083 Uiso 1 1 calc R
C14 C 0.9705(9) 0.1082(6) 0.0308(4) 0.099(4) Uani 1 1 d D
H14 H 0.9687 0.0727 0.0339 0.119 Uiso 1 1 calc R
C10 C 1.0975(8) 0.0359(4) 0.1529(2) 0.072(3) Uani 1 1 d .
H10A H 1.1075 0.0028 0.1622 0.086 Uiso 1 1 calc R
H10B H 1.1468 0.0394 0.1402 0.086 Uiso 1 1 calc R
C12 C 1.0029(8) 0.0831(5) 0.0930(3) 0.071(3) Uani 1 1 d .
C18 C 0.9764(10) 0.1942(8) 0.0473(4) 0.117(5) Uani 1 1 d D
H18 H 0.9804 0.2177 0.0618 0.141 Uiso 1 1 calc R
C15 C 0.9703(11) 0.1262(11) 0.0047(4) 0.130(6) Uani 1 1 d D
C16 C 0.9727(13) 0.1780(11) -0.0009(4) 0.148(8) Uani 1 1 d D
H16 H 0.9737 0.1903 -0.0188 0.178 Uiso 1 1 calc R
C17 C 0.9736(12) 0.2113(8) 0.0211(6) 0.153(7) Uani 1 1 d D
H17 H 0.9722 0.2467 0.0178 0.183 Uiso 1 1 calc R
N4 N 0.9789(6) 0.0812(4) 0.1193(2) 0.069(3) Uani 1 1 d .
H4N H 0.9519 0.1078 0.1259 0.083 Uiso 1 1 calc R
N5 N 0.9727(6) 0.1272(4) 0.0800(2) 0.080(3) Uani 1 1 d .
H5N H 0.9494 0.1502 0.0903 0.096 Uiso 1 1 calc R
N3 N 1.2029(7) 0.2602(5) 0.15051(19) 0.084(3) Uani 1 1 d .
H3N H 1.1467 0.2547 0.1417 0.101 Uiso 1 1 calc R
N2 N 1.2053(7) 0.1734(5) 0.1497(2) 0.119(4) Uani 1 1 d .
H2N H 1.1467 0.1770 0.1421 0.143 Uiso 1 1 calc R
S1 S 1.3637(3) 0.21687(14) 0.17480(10) 0.1294(16) Uani 1 1 d .
C20 C 1.0028(19) 0.0929(13) 0.2109(4) 0.216(12) Uani 1 1 d .
H20A H 0.9709 0.0744 0.2247 0.259 Uiso 1 1 calc R
H20B H 1.0405 0.1206 0.2202 0.259 Uiso 1 1 calc R
C19 C 1.0687(16) 0.0584(6) 0.1999(3) 0.155(8) Uani 1 1 d .
H19A H 1.0357 0.0256 0.1960 0.186 Uiso 1 1 calc R
H19B H 1.1228 0.0521 0.2137 0.186 Uiso 1 1 calc R
C21 C 0.8403(15) 0.0990(7) 0.1872(4) 0.107(5) Uani 1 1 d .
C22 C 0.6960(17) 0.1238(10) 0.1549(4) 0.119(6) Uani 1 1 d D
C24 C 0.571(2) 0.0746(10) 0.1339(5) 0.215(12) Uani 1 1 d D
C27 C 0.6417(19) 0.1668(7) 0.1503(4) 0.179(10) Uani 1 1 d D
H27 H 0.6675 0.1983 0.1567 0.215 Uiso 1 1 calc R
C23 C 0.6634(16) 0.0757(9) 0.1467(5) 0.164(8) Uani 1 1 d D
H23 H 0.7014 0.0460 0.1496 0.197 Uiso 1 1 calc R
N8 N 0.7174(7) 0.3913(4) 0.1052(2) 0.065(2) Uani 1 1 d .
C28 C 0.7348(10) 0.4285(4) 0.1273(3) 0.084(4) Uani 1 1 d .
H28A H 0.6898 0.4219 0.1409 0.101 Uiso 1 1 calc R
H28B H 0.7216 0.4630 0.1200 0.101 Uiso 1 1 calc R
C29 C 0.8363(10) 0.4268(5) 0.1410(3) 0.086(4) Uani 1 1 d .
H29A H 0.8815 0.4284 0.1270 0.104 Uiso 1 1 calc R
H29B H 0.8474 0.4572 0.1526 0.104 Uiso 1 1 calc R
C30 C 0.8334(8) 0.3772(5) 0.1837(3) 0.078(3) Uani 1 1 d .
C33 C 0.8058(10) 0.2370(6) 0.2480(4) 0.112(5) Uani 1 1 d D
C34 C 0.8271(13) 0.2661(11) 0.2717(3) 0.152(8) Uani 1 1 d D
H34 H 0.8191 0.2520 0.2888 0.183 Uiso 1 1 calc R
C31 C 0.8413(9) 0.3085(8) 0.2207(3) 0.086(4) Uani 1 1 d D
C32 C 0.8143(9) 0.2586(7) 0.2228(3) 0.092(4) Uani 1 1 d D
H32 H 0.8013 0.2387 0.2070 0.110 Uiso 1 1 calc R
C36 C 0.8669(11) 0.3371(6) 0.2441(4) 0.138(6) Uani 1 1 d D
H36 H 0.8889 0.3709 0.2426 0.166 Uiso 1 1 calc R
C35 C 0.8602(15) 0.3162(10) 0.2695(4) 0.176(9) Uani 1 1 d D
H35 H 0.8779 0.3356 0.2853 0.211 Uiso 1 1 calc R
N9 N 0.8569(6) 0.3810(4) 0.1575(2) 0.072(3) Uani 1 1 d .
H9N H 0.8850 0.3552 0.1505 0.087 Uiso 1 1 calc R
N10 N 0.8552(7) 0.3294(5) 0.1945(2) 0.091(3) Uani 1 1 d .
H10N H 0.8815 0.3086 0.1836 0.109 Uiso 1 1 calc R
C46 C 0.7475(8) 0.4121(4) 0.0802(2) 0.076(3) Uani 1 1 d .
H46A H 0.8008 0.4363 0.0844 0.091 Uiso 1 1 calc R
H46B H 0.6937 0.4306 0.0703 0.091 Uiso 1 1 calc R
C47 C 0.7805(9) 0.3681(5) 0.0622(2) 0.076(3) Uani 1 1 d .
H47A H 0.7306 0.3415 0.0604 0.091 Uiso 1 1 calc R
H47B H 0.7880 0.3813 0.0440 0.091 Uiso 1 1 calc R
N13 N 0.8687(8) 0.3461(3) 0.07329(17) 0.070(3) Uani 1 1 d .
H13N H 0.8650 0.3201 0.0841 0.084 Uiso 1 1 calc R
N14 N 1.0306(9) 0.3362(4) 0.08336(19) 0.087(3) Uani 1 1 d .
H14N H 1.0128 0.3150 0.0955 0.105 Uiso 1 1 calc R
C48 C 0.9585(11) 0.3616(5) 0.0686(2) 0.074(3) Uani 1 1 d .
C50 C 1.1750(15) 0.3863(8) 0.0840(2) 0.121(6) Uani 1 1 d D
H50 H 1.1390 0.4161 0.0866 0.145 Uiso 1 1 calc R
C49 C 1.1303(14) 0.3399(9) 0.0816(2) 0.096(4) Uani 1 1 d D
C51 C 1.2720(18) 0.3895(9) 0.0827(4) 0.146(8) Uani 1 1 d D
C54 C 1.1863(13) 0.2958(8) 0.0804(3) 0.132(6) Uani 1 1 d D
H54 H 1.1564 0.2635 0.0797 0.158 Uiso 1 1 calc R
O1 O 0.8743(4) 0.1894(3) 0.12254(13) 0.070(2) Uani 1 1 d .
O2 O 1.0195(5) 0.2368(3) 0.11570(14) 0.078(2) Uani 1 1 d .
O3 O 0.8759(5) 0.2827(3) 0.12596(14) 0.079(2) Uani 1 1 d .
Cl1 Cl 1.4512(3) 0.40932(14) 0.16114(8) 0.1389(15) Uani 1 1 d .
C38 C 0.6037(9) 0.3252(6) 0.1203(2) 0.091(4) Uani 1 1 d .
H38A H 0.6231 0.3334 0.1395 0.109 Uiso 1 1 calc R
H38B H 0.5354 0.3153 0.1186 0.109 Uiso 1 1 calc R
C37 C 0.6176(9) 0.3737(4) 0.1021(2) 0.076(3) Uani 1 1 d .
H37A H 0.5988 0.3652 0.0830 0.092 Uiso 1 1 calc R
H37B H 0.5754 0.4013 0.1073 0.092 Uiso 1 1 calc R
N11 N 0.6618(6) 0.2825(4) 0.1118(2) 0.073(3) Uani 1 1 d .
H11N H 0.7165 0.2764 0.1214 0.087 Uiso 1 1 calc R
N12 N 0.7031(7) 0.2178(5) 0.0849(2) 0.085(3) Uani 1 1 d .
H12N H 0.7553 0.2166 0.0962 0.102 Uiso 1 1 calc R
C39 C 0.6367(8) 0.2521(6) 0.0904(3) 0.069(3) Uani 1 1 d .
C40 C 0.6973(8) 0.1828(8) 0.0625(4) 0.082(4) Uani 1 1 d .
N6 N 0.9330(14) 0.1145(5) 0.1931(3) 0.128(4) Uani 1 1 d .
H6N H 0.9501 0.1415 0.1844 0.154 Uiso 1 1 calc R
N7 N 0.7920(16) 0.1281(5) 0.1676(4) 0.132(5) Uani 1 1 d .
H7N H 0.8251 0.1533 0.1618 0.159 Uiso 1 1 calc R
C41 C 0.6965(12) 0.1329(10) 0.0675(3) 0.134(6) Uani 1 1 d .
H41 H 0.6967 0.1207 0.0854 0.161 Uiso 1 1 calc R
C42 C 0.6953(16) 0.0992(6) 0.0458(5) 0.172(8) Uani 1 1 d .
Cl2 Cl 0.9692(4) 0.0829(3) -0.02257(8) 0.208(2) Uani 1 1 d .
Cl6 Cl 1.3418(4) 0.4444(2) 0.08479(13) 0.216(3) Uani 1 1 d .
Cl4 Cl 0.7696(4) 0.17140(19) 0.24831(9) 0.1700(19) Uani 1 1 d .
C45 C 0.6930(10) 0.2003(6) 0.0362(4) 0.112(5) Uani 1 1 d .
H45 H 0.6936 0.2356 0.0326 0.134 Uiso 1 1 calc R
C44 C 0.6877(11) 0.1659(10) 0.0153(4) 0.127(5) Uani 1 1 d .
H44 H 0.6792 0.1784 -0.0026 0.153 Uiso 1 1 calc R
C43 C 0.6943(12) 0.1151(10) 0.0191(4) 0.138(6) Uani 1 1 d .
H43 H 0.6979 0.0920 0.0047 0.166 Uiso 1 1 calc R
C53 C 1.2855(15) 0.2992(9) 0.0800(4) 0.178(8) Uani 1 1 d D
H53 H 1.3222 0.2690 0.0795 0.214 Uiso 1 1 calc R
C52 C 1.3316(15) 0.3466(11) 0.0805(4) 0.162(9) Uani 1 1 d D
H52 H 1.3984 0.3497 0.0795 0.195 Uiso 1 1 calc R
C25 C 0.5199(16) 0.1173(14) 0.1309(5) 0.214(15) Uani 1 1 d D
H25 H 0.4549 0.1133 0.1242 0.257 Uiso 1 1 calc R
C26 C 0.549(2) 0.1662(11) 0.1364(6) 0.24(2) Uani 1 1 d D
H26 H 0.5122 0.1955 0.1315 0.293 Uiso 1 1 calc R
Cl3 Cl 0.5229(6) 0.0156(4) 0.1232(3) 0.437(9) Uani 1 1 d .
Cl5 Cl 0.7006(14) 0.0347(2) 0.05339(15) 0.595(14) Uani 1 1 d .
N15 N 0.3155(10) 0.1053(5) 0.0264(3) 0.143(4) Uiso 1 1 d .
N17 N 0.5000 0.3485(8) 0.2500 0.146(6) Uiso 1 2 d S
C64 C 0.5605(10) -0.0226(6) 0.2185(3) 0.142(5) Uiso 1 1 d .
H64A H 0.5065 -0.0443 0.2219 0.212 Uiso 1 1 calc R
H64B H 0.6158 -0.0438 0.2157 0.212 Uiso 1 1 calc R
H64C H 0.5431 -0.0021 0.2023 0.212 Uiso 1 1 calc R
C61 C 0.3846(16) 0.1507(8) 0.0171(4) 0.218(9) Uiso 1 1 d .
H61A H 0.4183 0.1680 0.0329 0.262 Uiso 1 1 calc R
H61B H 0.4322 0.1374 0.0056 0.262 Uiso 1 1 calc R
C57 C 0.2461(18) 0.1259(10) 0.0447(5) 0.251(10) Uiso 1 1 d .
H57A H 0.2030 0.1494 0.0338 0.301 Uiso 1 1 calc R
H57B H 0.2063 0.0971 0.0497 0.301 Uiso 1 1 calc R
C58 C 0.278(2) 0.1524(10) 0.0697(6) 0.291(12) Uiso 1 1 d .
H58A H 0.3386 0.1376 0.0776 0.436 Uiso 1 1 calc R
H58B H 0.2300 0.1491 0.0824 0.436 Uiso 1 1 calc R
H58C H 0.2880 0.1884 0.0658 0.436 Uiso 1 1 calc R
C55 C 0.381(2) 0.0720(12) 0.0465(6) 0.301(14) Uiso 1 1 d .
H55A H 0.4187 0.0927 0.0604 0.361 Uiso 1 1 calc R
H55B H 0.3450 0.0456 0.0552 0.361 Uiso 1 1 calc R
C59 C 0.269(2) 0.0794(14) -0.0011(7) 0.341(17) Uiso 1 1 d .
H59A H 0.2166 0.1003 -0.0101 0.409 Uiso 1 1 calc R
H59B H 0.3174 0.0729 -0.0138 0.409 Uiso 1 1 calc R
C62 C 0.314(2) 0.1862(13) 0.0014(7) 0.350(16) Uiso 1 1 d .
H62A H 0.2500 0.1710 -0.0001 0.525 Uiso 1 1 calc R
H62B H 0.3336 0.1916 -0.0167 0.525 Uiso 1 1 calc R
H62C H 0.3126 0.2187 0.0108 0.525 Uiso 1 1 calc R
C69 C 0.5775(17) 0.3821(9) 0.2432(5) 0.232(9) Uiso 1 1 d .
H69A H 0.5517 0.4029 0.2276 0.278 Uiso 1 1 calc R
H69B H 0.6278 0.3602 0.2368 0.278 Uiso 1 1 calc R
C67 C 0.4668(19) 0.3225(10) 0.2253(6) 0.264(11) Uiso 1 1 d .
H67A H 0.4377 0.3473 0.2121 0.317 Uiso 1 1 calc R
H67B H 0.4170 0.2976 0.2290 0.317 Uiso 1 1 calc R
C70 C 0.626(2) 0.4177(11) 0.2637(6) 0.292(13) Uiso 1 1 d .
H70A H 0.5913 0.4500 0.2630 0.439 Uiso 1 1 calc R
H70B H 0.6917 0.4235 0.2597 0.439 Uiso 1 1 calc R
H70C H 0.6258 0.4028 0.2817 0.439 Uiso 1 1 calc R
C68 C 0.556(2) 0.2924(12) 0.2123(6) 0.329(15) Uiso 1 1 d .
H68A H 0.6041 0.2822 0.2269 0.493 Uiso 1 1 calc R
H68B H 0.5850 0.3152 0.1999 0.493 Uiso 1 1 calc R
H68C H 0.5308 0.2623 0.2025 0.493 Uiso 1 1 calc R
C60 C 0.231(3) 0.0288(16) 0.0105(8) 0.40(2) Uiso 1 1 d .
H60A H 0.2714 0.0191 0.0268 0.604 Uiso 1 1 calc R
H60B H 0.2318 0.0018 -0.0030 0.604 Uiso 1 1 calc R
H60C H 0.1650 0.0338 0.0149 0.604 Uiso 1 1 calc R
C56 C 0.443(3) 0.0501(16) 0.0261(9) 0.44(2) Uiso 1 1 d .
H56A H 0.5101 0.0573 0.0318 0.659 Uiso 1 1 calc R
H56B H 0.4249 0.0654 0.0085 0.659 Uiso 1 1 calc R
H56C H 0.4331 0.0133 0.0250 0.659 Uiso 1 1 calc R
N16 N 0.5000 0.0456(5) 0.2500 0.085(4) Uiso 1 2 d S
C65 C 0.4600(10) 0.0788(5) 0.2260(3) 0.118(5) Uiso 1 1 d .
H65A H 0.4345 0.0561 0.2112 0.142 Uiso 1 1 calc R
H65B H 0.4057 0.0987 0.2316 0.142 Uiso 1 1 calc R
C66 C 0.5282(11) 0.1144(6) 0.2152(3) 0.154(6) Uiso 1 1 d .
H66A H 0.5595 0.1348 0.2300 0.231 Uiso 1 1 calc R
H66B H 0.4937 0.1368 0.2019 0.231 Uiso 1 1 calc R
H66C H 0.5765 0.0952 0.2066 0.231 Uiso 1 1 calc R
C63 C 0.5848(9) 0.0116(5) 0.2421(3) 0.111(4) Uiso 1 1 d .
H63A H 0.6380 0.0340 0.2381 0.134 Uiso 1 1 calc R
H63B H 0.6079 -0.0095 0.2579 0.134 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
O3 S7 O1 110.2(4) . .
O3 S7 O2 109.1(4) . .
O1 S7 O2 108.5(4) . .
O3 S7 S8 108.7(3) . .
O1 S7 S8 110.7(3) . .
O2 S7 S8 109.6(3) . .
C1 N1 C10 109.7(9) . .
C1 N1 C19 113.6(13) . .
C10 N1 C19 108.2(10) . .
N2 C2 C1 113.8(12) . .
N1 C1 C2 112.9(12) . .
N2 C3 N3 112.1(11) . .
N2 C3 S1 124.9(10) . .
N3 C3 S1 123.0(11) . .
C4 C5 C6 120.2(13) . .
C5 C4 N3 123.6(14) . .
C5 C4 C9 118.5(13) . .
N3 C4 C9 117.7(14) . .
C9 C8 C7 119.4(15) . .
C7 C6 C5 122.4(14) . .
C7 C6 Cl1 117.2(17) . .
C5 C6 Cl1 120.4(15) . .
C6 C7 C8 119.5(15) . .
C8 C9 C4 120.1(13) . .
C14 C13 C18 118.3(14) . .
C14 C13 N5 125.7(16) . .
C18 C13 N5 116.0(17) . .
N4 C11 C10 113.7(8) . .
C15 C14 C13 120.9(15) . .
N1 C10 C11 112.7(9) . .
N5 C12 N4 112.5(10) . .
N5 C12 S2 125.3(10) . .
N4 C12 S2 122.1(10) . .
C17 C18 C13 119.7(16) . .
C14 C15 C16 121.7(17) . .
C14 C15 Cl2 120(2) . .
C16 C15 Cl2 118(2) . .
C15 C16 C17 117.0(19) . .
C18 C17 C16 122(2) . .
C12 N4 C11 122.8(9) . .
C12 N5 C13 130.1(12) . .
C3 N3 C4 131.7(11) . .
C3 N2 C2 124.4(11) . .
N6 C20 C19 117.2(19) . .
C20 C19 N1 115.1(14) . .
N6 C21 N7 112.2(18) . .
N6 C21 S3 120.7(18) . .
N7 C21 S3 127.0(14) . .
C27 C22 C23 123(2) . .
C27 C22 N7 119(3) . .
C23 C22 N7 117.7(18) . .
C25 C24 C23 120(2) . .
C25 C24 Cl3 122(2) . .
C23 C24 Cl3 118(2) . .
C22 C27 C26 123(2) . .
C24 C23 C22 115(2) . .
C46 N8 C37 112.5(9) . .
C46 N8 C28 110.2(9) . .
C37 N8 C28 111.9(9) . .
N8 C28 C29 113.1(9) . .
N9 C29 C28 113.4(10) . .
N9 C30 N10 111.3(11) . .
N9 C30 S4 124.7(11) . .
N10 C30 S4 124.1(12) . .
C32 C33 C34 120.0(14) . .
C32 C33 Cl4 116.8(16) . .
C34 C33 Cl4 123.3(18) . .
C33 C34 C35 119.3(17) . .
C32 C31 C36 119.9(14) . .
C32 C31 N10 119.7(15) . .
C36 C31 N10 119.9(17) . .
C31 C32 C33 120.6(14) . .
C35 C36 C31 120.6(16) . .
C36 C35 C34 119.5(18) . .
C30 N9 C29 122.4(10) . .
C30 N10 C31 130.2(12) . .
N8 C46 C47 109.7(9) . .
N13 C47 C46 112.2(9) . .
C48 N13 C47 126.3(10) . .
C48 N14 C49 128.2(11) . .
N14 C48 N13 114.0(11) . .
N14 C48 S6 124.5(11) . .
N13 C48 S6 121.5(10) . .
C51 C50 C49 119.8(18) . .
C50 C49 C54 119.0(16) . .
C50 C49 N14 120.1(18) . .
C54 C49 N14 120.6(18) . .
C50 C51 C52 124(2) . .
C50 C51 Cl6 127(2) . .
C52 C51 Cl6 109(2) . .
C53 C54 C49 120.8(16) . .
N11 C38 C37 110.2(9) . .
N8 C37 C38 111.4(9) . .
C39 N11 C38 124.7(10) . .
C39 N12 C40 126.7(11) . .
N12 C39 N11 115.2(11) . .
N12 C39 S5 121.6(11) . .
N11 C39 S5 123.1(12) . .
C41 C40 C45 120.2(15) . .
C41 C40 N12 118.8(18) . .
C45 C40 N12 120.9(18) . .
C21 N6 C20 127.9(19) . .
C21 N7 C22 130.4(14) . .
C40 C41 C42 118.5(15) . .
C43 C42 C41 123.1(15) . .
C43 C42 Cl5 120(2) . .
C41 C42 Cl5 117.0(19) . .
C44 C45 C40 119.5(15) . .
C43 C44 C45 123.1(16) . .
C44 C43 C42 115.2(16) . .
C54 C53 C52 120.9(18) . .
C53 C52 C51 115.8(19) . .
C24 C25 C26 129(3) . .
C25 C26 C27 111(2) . .
C57 N15 C55 101.1(17) . .
C57 N15 C59 115.9(18) . .
C55 N15 C59 118(2) . .
C57 N15 C61 110.3(16) . .
C55 N15 C61 105.2(16) . .
C59 N15 C61 105.6(18) . .
C67 N17 C67 123(3) 2_655 .
C67 N17 C69 105.8(14) 2_655 2_655
C67 N17 C69 107.4(14) . 2_655
C67 N17 C69 107.4(14) 2_655 .
C67 N17 C69 105.8(14) . .
C69 N17 C69 106(2) 2_655 .
C62 C61 N15 103(2) . .
C58 C57 N15 122(2) . .
C56 C55 N15 97(3) . .
C60 C59 N15 100(3) . .
N17 C69 C70 121(2) . .
N17 C67 C68 111(2) . .
C65 N16 C65 110.8(13) 2_655 .
C65 N16 C63 110.8(7) 2_655 2_655
C65 N16 C63 106.9(7) . 2_655
C65 N16 C63 106.9(7) 2_655 .
C65 N16 C63 110.8(7) . .
C63 N16 C63 110.5(13) 2_655 .
C66 C65 N16 116.3(11) . .
C64 C63 N16 114.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S7 O3 1.469(7) .
S7 O1 1.476(7) .
S7 O2 1.481(7) .
S7 S8 1.952(4) .
S5 C39 1.699(12) .
S2 C12 1.679(12) .
S4 C30 1.650(13) .
S6 C48 1.670(13) .
S3 C21 1.674(18) .
N1 C1 1.437(15) .
N1 C10 1.458(12) .
N1 C19 1.549(18) .
C2 N2 1.452(15) .
C2 C1 1.522(19) .
C3 N2 1.333(13) .
C3 N3 1.371(13) .
C3 S1 1.644(13) .
C5 C4 1.356(15) .
C5 C6 1.369(16) .
C4 N3 1.395(14) .
C4 C9 1.424(15) .
C8 C9 1.375(16) .
C8 C7 1.390(17) .
C6 C7 1.344(17) .
C6 Cl1 1.759(14) .
C13 C14 1.364(13) .
C13 C18 1.389(17) .
C13 N5 1.393(15) .
C11 N4 1.444(12) .
C11 C10 1.529(13) .
C14 C15 1.356(19) .
C12 N5 1.351(13) .
C12 N4 1.360(13) .
C18 C17 1.351(15) .
C15 C16 1.367(15) .
C15 Cl2 1.739(17) .
C16 C17 1.375(15) .
C20 N6 1.35(2) .
C20 C19 1.42(3) .
C21 N6 1.342(17) .
C21 N7 1.341(18) .
C22 C27 1.345(15) .
C22 C23 1.37(2) .
C22 N7 1.408(19) .
C24 C25 1.308(17) .
C24 C23 1.363(16) .
C24 Cl3 1.72(2) .
C27 C26 1.384(19) .
N8 C46 1.437(12) .
N8 C37 1.442(12) .
N8 C28 1.446(12) .
C28 C29 1.489(14) .
C29 N9 1.446(13) .
C30 N9 1.356(14) .
C30 N10 1.364(13) .
C33 C32 1.366(13) .
C33 C34 1.39(2) .
C33 Cl4 1.767(15) .
C34 C35 1.381(15) .
C31 C32 1.348(12) .
C31 C36 1.378(14) .
C31 N10 1.422(15) .
C36 C35 1.365(15) .
C46 C47 1.533(13) .
C47 N13 1.399(12) .
N13 C48 1.343(13) .
N14 C48 1.339(13) .
N14 C49 1.389(16) .
C50 C51 1.348(13) .
C50 C49 1.349(14) .
C49 C54 1.380(18) .
C51 C52 1.389(16) .
C51 Cl6 1.71(2) .
C54 C53 1.372(15) .
C38 N11 1.448(13) .
C38 C37 1.559(14) .
N11 C39 1.326(13) .
N12 C39 1.320(13) .
N12 C40 1.419(15) .
C40 C41 1.312(17) .
C40 C45 1.355(17) .
C41 C42 1.37(2) .
C42 C43 1.36(2) .
C42 Cl5 1.708(16) .
C45 C44 1.349(18) .
C44 C43 1.328(18) .
C53 C52 1.379(15) .
C25 C26 1.34(3) .
N15 C57 1.47(2) .
N15 C55 1.53(3) .
N15 C59 1.58(3) .
N15 C61 1.61(2) .
N17 C67 1.41(2) 2_655
N17 C67 1.41(2) .
N17 C69 1.44(2) 2_655
N17 C69 1.44(2) .
C64 C63 1.465(15) .
C61 C62 1.49(3) .
C57 C58 1.43(3) .
C55 C56 1.48(4) .
C59 C60 1.54(4) .
C69 C70 1.47(3) .
C67 C68 1.63(3) .
N16 C65 1.511(13) 2_655
N16 C65 1.511(13) .
N16 C63 1.542(13) 2_655
N16 C63 1.542(13) .
C65 C66 1.452(16) .
