#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179904 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020008.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_7020008
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            'C86 H132 Cl6 N16 O4 S7'
_chemical_formula_weight         1891.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.887(3)
_cell_angle_beta                 98.290(3)
_cell_angle_gamma                97.087(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8087(7)
_cell_length_b                   14.3169(7)
_cell_length_c                   26.6346(14)
_cell_measurement_reflns_used    4911
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.18
_cell_volume                     5151.1(5)
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50188
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         22115
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.2527
_refine_ls_R_factor_gt           0.0984
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2990
_reflns_number_gt                25645
_reflns_number_total             25686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30999h.txt
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7020008
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S7 S 0.5000 0.5000 0.5000 0.0585(6) Uani 1 2 d SD
O2 O 0.5586(6) 0.4672(6) 0.4609(3) 0.070(2) Uani 0.50 1 d PD
O1 O 0.4923(6) 0.3961(5) 0.5047(3) 0.063(2) Uani 0.50 1 d PD
O3 O 0.4316(5) 0.5053(6) 0.4518(3) 0.065(2) Uani 0.50 1 d PD
C36 C 1.0918(6) 0.0744(5) 0.8556(3) 0.162(5) Uani 1 1 d G
H36 H 1.0830 0.0284 0.8781 0.194 Uiso 1 1 calc R
C31 C 1.0420(4) 0.1529(6) 0.8575(2) 0.133(4) Uani 1 1 d G
C32 C 1.0552(4) 0.2217(4) 0.8238(2) 0.151(5) Uani 1 1 d G
H32 H 1.0219 0.2742 0.8252 0.181 Uiso 1 1 calc R
C33 C 1.1183(5) 0.2120(4) 0.7882(2) 0.121(3) Uiso 1 1 d GD
C34 C 1.1682(5) 0.1336(5) 0.7862(2) 0.153(4) Uiso 1 1 d G
H34 H 1.2104 0.1271 0.7623 0.183 Uiso 1 1 calc R
C35 C 1.1549(5) 0.0648(4) 0.8199(3) 0.247(7) Uiso 1 1 d G
H35 H 1.1883 0.0123 0.8186 0.296 Uiso 1 1 calc R
S8 S 0.0000 0.0000 0.0000 0.0626(6) Uani 1 2 d SD
N8 N 0.6661(4) 0.0383(5) 0.9326(2) 0.0858(17) Uani 1 1 d .
C29 C 0.7571(6) 0.2025(6) 0.9428(3) 0.096(2) Uani 1 1 d .
H29A H 0.7504 0.2655 0.9327 0.116 Uiso 1 1 calc R
H29B H 0.7537 0.2031 0.9789 0.116 Uiso 1 1 calc R
C28 C 0.6729(5) 0.1337(7) 0.9137(3) 0.102(3) Uani 1 1 d .
H28B H 0.6114 0.1588 0.9159 0.122 Uiso 1 1 calc R
H28A H 0.6809 0.1280 0.8781 0.122 Uiso 1 1 calc R
C30 C 0.8916(6) 0.1987(5) 0.8934(3) 0.081(2) Uani 1 1 d .
N10 N 0.9759(4) 0.1581(4) 0.8909(2) 0.0871(18) Uani 1 1 d .
H10N H 0.9913 0.1282 0.9172 0.105 Uiso 1 1 calc R
N9 N 0.8516(4) 0.1787(4) 0.9338(2) 0.0811(16) Uani 1 1 d .
H9N H 0.8840 0.1496 0.9564 0.097 Uiso 1 1 calc R
S4 S 0.84247(17) 0.26502(17) 0.84916(8) 0.1088(7) Uani 1 1 d .
C49 C 0.8363(6) -0.3227(8) 0.9546(5) 0.105(3) Uani 1 1 d D
C46 C 0.6294(5) -0.0358(6) 0.8914(3) 0.108(3) Uani 1 1 d .
H46B H 0.5793 -0.0136 0.8674 0.130 Uiso 1 1 calc R
H46A H 0.5986 -0.0908 0.9054 0.130 Uiso 1 1 calc R
C47 C 0.7109(6) -0.0638(6) 0.8637(3) 0.107(3) Uani 1 1 d .
H47A H 0.6823 -0.1044 0.8332 0.129 Uiso 1 1 calc R
H47B H 0.7474 -0.0077 0.8535 0.129 Uiso 1 1 calc R
C48 C 0.7600(6) -0.2043(7) 0.9036(3) 0.097(3) Uani 1 1 d .
C54 C 0.8218(9) -0.3973(9) 0.9174(5) 0.160(5) Uani 1 1 d D
H54 H 0.8045 -0.3878 0.8832 0.192 Uiso 1 1 calc R
C50 C 0.8601(6) -0.3342(8) 1.0054(5) 0.127(3) Uani 1 1 d D
H50 H 0.8687 -0.2829 1.0297 0.153 Uiso 1 1 calc R
C53 C 0.8336(9) -0.4861(11) 0.9323(5) 0.195(7) Uani 1 1 d D
H53 H 0.8247 -0.5378 0.9082 0.234 Uiso 1 1 calc R
C52 C 0.8584(7) -0.4973(7) 0.9830(6) 0.153(5) Uani 1 1 d D
H52 H 0.8672 -0.5572 0.9928 0.183 Uiso 1 1 calc R
C51 C 0.8708(7) -0.4234(9) 1.0196(4) 0.122(3) Uani 1 1 d D
N13 N 0.7781(4) -0.1134(6) 0.8960(2) 0.097(2) Uani 1 1 d .
H13N H 0.8327 -0.0819 0.9112 0.117 Uiso 1 1 calc R
N14 N 0.8297(5) -0.2302(6) 0.9400(3) 0.108(2) Uani 1 1 d .
H14N H 0.8738 -0.1860 0.9555 0.130 Uiso 1 1 calc R
S6 S 0.66537(16) -0.27463(19) 0.87147(10) 0.1368(10) Uani 1 1 d .
C37 C 0.6121(5) 0.0331(7) 0.9753(3) 0.104(3) Uani 1 1 d .
H37A H 0.5447 0.0043 0.9635 0.125 Uiso 1 1 calc R
H37B H 0.6105 0.0963 0.9904 0.125 Uiso 1 1 calc R
C38 C 0.6602(5) -0.0242(6) 1.0147(3) 0.108(3) Uani 1 1 d .
H38A H 0.6163 -0.0377 1.0394 0.129 Uiso 1 1 calc R
H38B H 0.6708 -0.0839 0.9983 0.129 Uiso 1 1 calc R
C39 C 0.7643(5) 0.0936(6) 1.0776(3) 0.083(2) Uani 1 1 d .
C40 C 0.8929(6) 0.2085(7) 1.1297(4) 0.092(2) Uani 1 1 d .
C41 C 0.8798(6) 0.1964(6) 1.1790(3) 0.097(2) Uani 1 1 d .
H41 H 0.8433 0.1422 1.1874 0.117 Uiso 1 1 calc R
C45 C 0.9470(7) 0.2911(9) 1.1184(4) 0.117(3) Uani 1 1 d .
H45 H 0.9562 0.2984 1.0850 0.141 Uiso 1 1 calc R
C42 C 0.9224(7) 0.2672(10) 1.2155(4) 0.114(3) Uani 1 1 d .
C43 C 0.9758(7) 0.3513(9) 1.2059(5) 0.123(3) Uani 1 1 d .
H43 H 1.0022 0.3972 1.2324 0.148 Uiso 1 1 calc R
C44 C 0.9888(7) 0.3652(8) 1.1573(6) 0.142(4) Uani 1 1 d .
H44 H 1.0237 0.4207 1.1494 0.170 Uiso 1 1 calc R
N12 N 0.8579(5) 0.1369(5) 1.0909(2) 0.0965(19) Uani 1 1 d .
H12N H 0.9008 0.1181 1.0735 0.116 Uiso 1 1 calc R
N11 N 0.7544(4) 0.0253(5) 1.0409(2) 0.0905(18) Uani 1 1 d .
H11N H 0.8074 0.0086 1.0317 0.109 Uiso 1 1 calc R
Cl6 Cl 0.9013(3) -0.4363(3) 1.08481(14) 0.1998(14) Uani 1 1 d .
Cl5 Cl 0.9110(2) 0.2520(2) 1.27957(9) 0.1640(11) Uani 1 1 d .
N15 N 0.6515(4) 0.4405(4) 0.1853(2) 0.0754(15) Uani 1 1 d .
C59 C 0.6003(5) 0.5277(6) 0.1794(3) 0.095(2) Uani 1 1 d .
H59A H 0.5329 0.5079 0.1628 0.115 Uiso 1 1 calc R
H59B H 0.5973 0.5564 0.2131 0.115 Uiso 1 1 calc R
C60 C 0.6474(6) 0.6016(6) 0.1498(3) 0.110(3) Uani 1 1 d .
H60B H 0.7153 0.6209 0.1656 0.131 Uiso 1 1 calc R
H60A H 0.6481 0.5744 0.1155 0.131 Uiso 1 1 calc R
C62 C 0.6365(9) 0.7618(8) 0.1135(5) 0.208(6) Uani 1 1 d .
H62C H 0.7044 0.7558 0.1115 0.312 Uiso 1 1 calc R
H62B H 0.6321 0.8238 0.1284 0.312 Uiso 1 1 calc R
H62A H 0.5988 0.7524 0.0799 0.312 Uiso 1 1 calc R
C61 C 0.5950(8) 0.6864(8) 0.1470(4) 0.157(4) Uani 1 1 d .
H61B H 0.5984 0.7157 0.1812 0.189 Uiso 1 1 calc R
H61A H 0.5259 0.6661 0.1336 0.189 Uiso 1 1 calc R
C55 C 0.6758(5) 0.4017(6) 0.1343(3) 0.091(2) Uani 1 1 d .
H55A H 0.7206 0.4496 0.1222 0.109 Uiso 1 1 calc R
H55B H 0.7104 0.3475 0.1401 0.109 Uiso 1 1 calc R
C56 C 0.5889(6) 0.3724(7) 0.0931(3) 0.116(3) Uani 1 1 d .
H56B H 0.5451 0.4205 0.0920 0.140 Uiso 1 1 calc R
H56A H 0.5524 0.3138 0.1004 0.140 Uiso 1 1 calc R
C57 C 0.6243(8) 0.3588(8) 0.0416(4) 0.162(4) Uani 1 1 d .
H57A H 0.6577 0.4185 0.0337 0.194 Uiso 1 1 calc R
H57B H 0.6715 0.3139 0.0436 0.194 Uiso 1 1 calc R
C67 C 0.5837(5) 0.3672(6) 0.2062(3) 0.088(2) Uani 1 1 d .
H67B H 0.5651 0.3955 0.2369 0.106 Uiso 1 1 calc R
H67A H 0.5239 0.3509 0.1816 0.106 Uiso 1 1 calc R
C70 C 0.5900(9) 0.1197(8) 0.2473(4) 0.172(5) Uani 1 1 d .
H70A H 0.5805 0.0836 0.2148 0.259 Uiso 1 1 calc R
H70C H 0.5521 0.0868 0.2698 0.259 Uiso 1 1 calc R
H70B H 0.6587 0.1280 0.2616 0.259 Uiso 1 1 calc R
C68 C 0.6241(6) 0.2780(6) 0.2186(3) 0.106(3) Uani 1 1 d .
H68A H 0.6394 0.2473 0.1876 0.127 Uiso 1 1 calc R
H68B H 0.6853 0.2937 0.2422 0.127 Uiso 1 1 calc R
C69 C 0.5573(8) 0.2125(9) 0.2407(4) 0.155(4) Uani 1 1 d .
H69A H 0.4934 0.2034 0.2191 0.186 Uiso 1 1 calc R
H69B H 0.5486 0.2406 0.2736 0.186 Uiso 1 1 calc R
C63 C 0.7507(4) 0.4646(5) 0.2208(3) 0.086(2) Uani 1 1 d .
H63B H 0.7867 0.4107 0.2191 0.103 Uiso 1 1 calc R
H63A H 0.7891 0.5169 0.2082 0.103 Uiso 1 1 calc R
C64 C 0.7434(5) 0.4906(6) 0.2758(3) 0.093(2) Uani 1 1 d .
H64B H 0.7017 0.4409 0.2885 0.112 Uiso 1 1 calc R
H64A H 0.7139 0.5484 0.2787 0.112 Uiso 1 1 calc R
C65 C 0.8479(5) 0.5045(7) 0.3075(3) 0.121(3) Uani 1 1 d .
H65A H 0.8734 0.4443 0.3068 0.145 Uiso 1 1 calc R
H65B H 0.8908 0.5479 0.2914 0.145 Uiso 1 1 calc R
C66 C 0.8526(6) 0.5414(7) 0.3618(3) 0.135(3) Uani 1 1 d .
H66A H 0.8443 0.6070 0.3633 0.202 Uiso 1 1 calc R
H66C H 0.9155 0.5341 0.3806 0.202 Uiso 1 1 calc R
H66B H 0.8010 0.5066 0.3763 0.202 Uiso 1 1 calc R
O7 O -0.0231(5) 0.0962(5) 0.0119(3) 0.072(2) Uani 0.50 1 d PD
O8 O -0.0767(5) -0.0690(6) 0.0160(3) 0.082(3) Uani 0.50 1 d P
O5 O 0.1008(4) -0.0118(7) 0.0236(3) 0.078(3) Uani 0.50 1 d PD
S5 S 0.67026(14) 0.12276(19) 1.10481(8) 0.1157(8) Uani 1 1 d .
O6 O 0.0120(6) 0.0109(6) 0.0564(2) 0.081(3) Uani 0.50 1 d PD
C58 C 0.5435(10) 0.3251(12) 0.0010(4) 0.254(8) Uani 1 1 d .
H58A H 0.4819 0.3288 0.0132 0.381 Uiso 1 1 calc R
H58C H 0.5476 0.2607 -0.0102 0.381 Uiso 1 1 calc R
H58B H 0.5475 0.3635 -0.0271 0.381 Uiso 1 1 calc R
O4 O 0.6012(5) 0.5519(7) 0.5021(4) 0.103(3) Uani 0.50 1 d PD
Cl4 Cl 1.1381(2) 0.2926(3) 0.74490(13) 0.2106(16) Uani 1 1 d D
S1 S 0.10892(10) 0.66337(12) 0.45679(7) 0.0706(5) Uani 1 1 d .
S3 S 0.34622(13) 0.28035(13) 0.66748(7) 0.0814(6) Uani 1 1 d .
N1 N 0.1934(3) 0.3114(3) 0.4749(2) 0.0594(13) Uani 1 1 d .
C4 C 0.3385(4) 0.7455(4) 0.4556(2) 0.0523(15) Uani 1 1 d .
C9 C 0.4217(4) 0.7597(5) 0.4317(2) 0.0652(17) Uani 1 1 d .
H9 H 0.4471 0.7086 0.4177 0.078 Uiso 1 1 calc R
C3 C 0.2113(4) 0.6108(4) 0.4663(2) 0.0525(15) Uani 1 1 d .
C5 C 0.2997(4) 0.8224(5) 0.4741(2) 0.0602(16) Uani 1 1 d .
H5 H 0.2437 0.8141 0.4898 0.072 Uiso 1 1 calc R
C1 C 0.1127(4) 0.3660(5) 0.4583(3) 0.080(2) Uani 1 1 d .
H1A H 0.1104 0.3730 0.4222 0.096 Uiso 1 1 calc R
H1B H 0.0507 0.3300 0.4628 0.096 Uiso 1 1 calc R
C2 C 0.1205(4) 0.4594(4) 0.4850(3) 0.0729(19) Uani 1 1 d .
H2A H 0.1203 0.4528 0.5210 0.087 Uiso 1 1 calc R
H2B H 0.0630 0.4886 0.4724 0.087 Uiso 1 1 calc R
C6 C 0.3444(5) 0.9114(5) 0.4690(2) 0.0710(18) Uani 1 1 d .
C8 C 0.4669(5) 0.8527(6) 0.4291(3) 0.081(2) Uani 1 1 d .
H8 H 0.5245 0.8625 0.4148 0.098 Uiso 1 1 calc R
C7 C 0.4272(6) 0.9289(5) 0.4474(3) 0.077(2) Uani 1 1 d .
H7 H 0.4560 0.9904 0.4451 0.093 Uiso 1 1 calc R
N3 N 0.3031(3) 0.6511(3) 0.46067(17) 0.0584(13) Uani 1 1 d .
H3N H 0.3462 0.6126 0.4601 0.070 Uiso 1 1 calc R
N2 N 0.2100(3) 0.5219(3) 0.47877(19) 0.0646(14) Uani 1 1 d .
H2N H 0.2654 0.4997 0.4835 0.078 Uiso 1 1 calc R
C10 C 0.1983(5) 0.2408(5) 0.4323(3) 0.087(2) Uani 1 1 d .
H10A H 0.2245 0.1867 0.4464 0.104 Uiso 1 1 calc R
H10B H 0.1317 0.2192 0.4151 0.104 Uiso 1 1 calc R
C11 C 0.2583(5) 0.2745(6) 0.3947(3) 0.095(2) Uani 1 1 d .
H11A H 0.2445 0.2299 0.3646 0.115 Uiso 1 1 calc R
H11B H 0.2401 0.3346 0.3846 0.115 Uiso 1 1 calc R
C12 C 0.4274(5) 0.2332(4) 0.3970(2) 0.0584(15) Uani 1 1 d .
C13 C 0.6102(5) 0.2306(5) 0.4068(2) 0.0596(16) Uani 1 1 d .
C14 C 0.6181(5) 0.1365(5) 0.3941(2) 0.0717(18) Uani 1 1 d .
H14 H 0.5636 0.0907 0.3927 0.086 Uiso 1 1 calc R
C18 C 0.6919(5) 0.2973(5) 0.4101(2) 0.0746(19) Uani 1 1 d .
H18 H 0.6875 0.3608 0.4181 0.090 Uiso 1 1 calc R
C17 C 0.7807(5) 0.2692(7) 0.4013(3) 0.095(2) Uani 1 1 d .
H17 H 0.8367 0.3139 0.4047 0.114 Uiso 1 1 calc R
C15 C 0.7047(6) 0.1113(6) 0.3838(3) 0.085(2) Uani 1 1 d .
C16 C 0.7877(7) 0.1766(7) 0.3876(3) 0.100(2) Uani 1 1 d .
H16 H 0.8472 0.1583 0.3809 0.120 Uiso 1 1 calc R
N5 N 0.5232(4) 0.2630(3) 0.41947(18) 0.0672(14) Uani 1 1 d .
H5N H 0.5313 0.3066 0.4441 0.081 Uiso 1 1 calc R
N4 N 0.3636(4) 0.2860(4) 0.41392(19) 0.0740(15) Uani 1 1 d .
H4N H 0.3864 0.3299 0.4379 0.089 Uiso 1 1 calc R
S2 S 0.39282(13) 0.14467(13) 0.35120(8) 0.0878(6) Uani 1 1 d .
C20 C 0.2662(5) 0.2409(5) 0.5514(3) 0.087(2) Uani 1 1 d .
H20A H 0.2470 0.2077 0.5798 0.105 Uiso 1 1 calc R
H20B H 0.2969 0.1982 0.5308 0.105 Uiso 1 1 calc R
C19 C 0.1755(5) 0.2651(5) 0.5200(3) 0.087(2) Uani 1 1 d .
H19A H 0.1300 0.2076 0.5098 0.105 Uiso 1 1 calc R
H19B H 0.1437 0.3061 0.5411 0.105 Uiso 1 1 calc R
C21 C 0.3790(4) 0.3443(4) 0.6201(2) 0.0549(15) Uani 1 1 d .
C22 C 0.5098(4) 0.4654(4) 0.6711(2) 0.0561(15) Uani 1 1 d .
C27 C 0.5384(4) 0.5604(5) 0.6727(2) 0.0686(17) Uani 1 1 d .
H27 H 0.5119 0.5944 0.6467 0.082 Uiso 1 1 calc R
C25 C 0.6473(5) 0.5601(5) 0.7520(3) 0.0748(18) Uani 1 1 d .
H25 H 0.6932 0.5912 0.7787 0.090 Uiso 1 1 calc R
C26 C 0.6075(5) 0.6074(5) 0.7131(3) 0.082(2) Uani 1 1 d .
H26 H 0.6264 0.6721 0.7134 0.098 Uiso 1 1 calc R
C23 C 0.5497(4) 0.4168(5) 0.7101(2) 0.0679(17) Uani 1 1 d .
H23 H 0.5318 0.3519 0.7099 0.081 Uiso 1 1 calc R
C24 C 0.6177(5) 0.4663(6) 0.7502(2) 0.0750(19) Uani 1 1 d .
N6 N 0.3385(3) 0.3224(3) 0.57134(19) 0.0647(13) Uani 1 1 d .
H6N H 0.3570 0.3601 0.5497 0.078 Uiso 1 1 calc R
N7 N 0.4469(3) 0.4230(3) 0.62772(18) 0.0615(13) Uani 1 1 d .
H7N H 0.4520 0.4520 0.6008 0.074 Uiso 1 1 calc R
Cl3 Cl 0.66692(16) 0.40228(16) 0.79897(8) 0.1165(8) Uani 1 1 d .
Cl1 Cl 0.29214(17) 1.00721(13) 0.49258(9) 0.1120(7) Uani 1 1 d .
Cl2 Cl 0.71100(17) -0.00711(16) 0.36624(9) 0.1236(8) Uani 1 1 d .
C83 C 0.7114(4) 0.1174(5) 0.6822(3) 0.0755(19) Uani 1 1 d .
H83A H 0.6863 0.1576 0.6569 0.091 Uiso 1 1 calc R
H83B H 0.6921 0.0523 0.6682 0.091 Uiso 1 1 calc R
N16 N 0.8243(3) 0.1377(4) 0.69185(19) 0.0712(15) Uani 1 1 d .
C79 C 0.8671(5) 0.0793(5) 0.7328(3) 0.085(2) Uani 1 1 d .
H79B H 0.9385 0.0924 0.7367 0.101 Uiso 1 1 calc R
H79A H 0.8475 0.1006 0.7647 0.101 Uiso 1 1 calc R
C81 C 0.8856(5) -0.0763(6) 0.7680(3) 0.099(2) Uani 1 1 d .
H81A H 0.8748 -0.0457 0.7999 0.118 Uiso 1 1 calc R
H81B H 0.9563 -0.0709 0.7678 0.118 Uiso 1 1 calc R
C80 C 0.8382(6) -0.0265(5) 0.7240(3) 0.105(3) Uani 1 1 d .
H80B H 0.8587 -0.0495 0.6927 0.125 Uiso 1 1 calc R
H80A H 0.7669 -0.0412 0.7204 0.125 Uiso 1 1 calc R
C82 C 0.8430(6) -0.1810(6) 0.7642(3) 0.121(3) Uani 1 1 d .
H82A H 0.7725 -0.1867 0.7623 0.182 Uiso 1 1 calc R
H82C H 0.8707 -0.2091 0.7938 0.182 Uiso 1 1 calc R
H82B H 0.8591 -0.2128 0.7342 0.182 Uiso 1 1 calc R
C72 C 0.8147(5) 0.3117(4) 0.6782(2) 0.0737(18) Uani 1 1 d .
H72B H 0.7438 0.3055 0.6776 0.088 Uiso 1 1 calc R
H72A H 0.8273 0.3005 0.6436 0.088 Uiso 1 1 calc R
C71 C 0.8575(5) 0.2407(4) 0.7105(2) 0.0726(18) Uani 1 1 d .
H71B H 0.8409 0.2512 0.7444 0.087 Uiso 1 1 calc R
H71A H 0.9288 0.2524 0.7134 0.087 Uiso 1 1 calc R
C84 C 0.6637(5) 0.1328(6) 0.7289(3) 0.095(2) Uani 1 1 d .
H84A H 0.6862 0.1962 0.7448 0.114 Uiso 1 1 calc R
H84B H 0.6828 0.0884 0.7532 0.114 Uiso 1 1 calc R
C86 C 0.4974(6) 0.1345(6) 0.7601(3) 0.113(3) Uani 1 1 d .
H86B H 0.5180 0.0939 0.7857 0.170 Uiso 1 1 calc R
H86C H 0.4275 0.1199 0.7492 0.170 Uiso 1 1 calc R
H86A H 0.5130 0.1991 0.7740 0.170 Uiso 1 1 calc R
C74 C 0.8279(5) 0.4881(5) 0.6695(3) 0.096(2) Uani 1 1 d .
H74A H 0.8558 0.4875 0.6385 0.144 Uiso 1 1 calc R
H74C H 0.8489 0.5480 0.6888 0.144 Uiso 1 1 calc R
H74B H 0.7571 0.4783 0.6615 0.144 Uiso 1 1 calc R
C85 C 0.5514(5) 0.1193(6) 0.7145(3) 0.102(3) Uani 1 1 d .
H85B H 0.5298 0.0558 0.6985 0.123 Uiso 1 1 calc R
H85A H 0.5333 0.1632 0.6898 0.123 Uiso 1 1 calc R
C73 C 0.8616(5) 0.4112(5) 0.6999(3) 0.094(2) Uani 1 1 d .
H73B H 0.8468 0.4218 0.7342 0.113 Uiso 1 1 calc R
H73A H 0.9328 0.4149 0.7023 0.113 Uiso 1 1 calc R
C75 C 0.8587(5) 0.1135(5) 0.6408(3) 0.086(2) Uani 1 1 d .
H75A H 0.8334 0.0481 0.6295 0.103 Uiso 1 1 calc R
H75B H 0.8291 0.1521 0.6159 0.103 Uiso 1 1 calc R
C76 C 0.9697(6) 0.1271(7) 0.6411(3) 0.128(3) Uani 1 1 d .
H76A H 0.9952 0.1931 0.6507 0.154 Uiso 1 1 calc R
H76B H 1.0002 0.0902 0.6667 0.154 Uiso 1 1 calc R
C77 C 0.9979(8) 0.0986(8) 0.5908(4) 0.153(4) Uani 1 1 d D
H77A H 0.9527 0.1194 0.5638 0.183 Uiso 1 1 calc R
H77B H 1.0638 0.1293 0.5890 0.183 Uiso 1 1 calc R
C78 C 0.9957(10) -0.0030(9) 0.5830(6) 0.220(6) Uani 1 1 d D
H78A H 1.0474 -0.0169 0.5643 0.330 Uiso 1 1 calc R
H78B H 0.9329 -0.0306 0.5642 0.330 Uiso 1 1 calc R
H78C H 1.0053 -0.0288 0.6155 0.330 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
O4 S7 O4 180.000(2) . 2_666
O4 S7 O2 116.4(5) . 2_666
O4 S7 O2 63.6(5) 2_666 2_666
O4 S7 O2 63.6(5) . .
O4 S7 O2 116.4(5) 2_666 .
O2 S7 O2 180.0(4) 2_666 .
O4 S7 O1 63.1(5) . 2_666
O4 S7 O1 116.9(5) 2_666 2_666
O2 S7 O1 77.3(4) 2_666 2_666
O2 S7 O1 102.7(4) . 2_666
O4 S7 O1 116.9(5) . .
O4 S7 O1 63.1(5) 2_666 .
O2 S7 O1 102.7(4) 2_666 .
O2 S7 O1 77.3(4) . .
O1 S7 O1 180.0(6) 2_666 .
O4 S7 O3 114.7(5) . .
O4 S7 O3 65.3(5) 2_666 .
O2 S7 O3 101.6(4) 2_666 .
O2 S7 O3 78.4(4) . .
O1 S7 O3 77.6(4) 2_666 .
O1 S7 O3 102.4(4) . .
O4 S7 O3 65.3(5) . 2_666
O4 S7 O3 114.7(5) 2_666 2_666
O2 S7 O3 78.4(4) 2_666 2_666
O2 S7 O3 101.6(4) . 2_666
O1 S7 O3 102.4(4) 2_666 2_666
O1 S7 O3 77.6(4) . 2_666
O3 S7 O3 180.000(3) . 2_666
S7 O2 O4 58.1(4) . .
S7 O1 O4 58.4(4) . 2_666
S7 O3 O4 57.3(4) . 2_666
C31 C36 C35 120.0 . .
N10 C31 C32 121.0(7) . .
N10 C31 C36 118.9(7) . .
C32 C31 C36 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 Cl4 116.9(5) . .
C32 C33 Cl4 123.1(5) . .
C33 C34 C35 120.0 . .
C34 C35 C36 120.0 . .
O7 S8 O7 180.0(7) . 2
O7 S8 O5 111.8(4) . .
O7 S8 O5 68.2(4) 2 .
O7 S8 O5 68.2(4) . 2
O7 S8 O5 111.8(4) 2 2
O5 S8 O5 180.0(9) . 2
O7 S8 O6 104.1(4) . 2
O7 S8 O6 75.9(4) 2 2
O5 S8 O6 111.9(4) . 2
O5 S8 O6 68.1(4) 2 2
O7 S8 O6 75.9(4) . .
O7 S8 O6 104.1(4) 2 .
O5 S8 O6 68.1(4) . .
O5 S8 O6 111.9(4) 2 .
O6 S8 O6 180.0(6) 2 .
O7 S8 O8 71.5(4) . 2
O7 S8 O8 108.5(4) 2 2
O5 S8 O8 67.6(5) . 2
O5 S8 O8 112.4(5) 2 2
O6 S8 O8 72.3(5) 2 2
O6 S8 O8 107.7(5) . 2
O7 S8 O8 108.5(4) . .
O7 S8 O8 71.5(4) 2 .
O5 S8 O8 112.4(5) . .
O5 S8 O8 67.6(5) 2 .
O6 S8 O8 107.7(5) 2 .
O6 S8 O8 72.3(5) . .
O8 S8 O8 180.0(9) 2 .
C37 N8 C46 113.7(7) . .
C37 N8 C28 111.7(7) . .
C46 N8 C28 111.7(6) . .
N9 C29 C28 112.1(6) . .
N8 C28 C29 113.5(6) . .
N9 C30 N10 112.6(6) . .
N9 C30 S4 123.1(6) . .
N10 C30 S4 124.3(6) . .
C31 N10 C30 136.6(7) . .
C30 N9 C29 124.2(6) . .
C50 C49 C54 122.6(12) . .
C50 C49 N14 118.3(10) . .
C54 C49 N14 119.1(11) . .
N8 C46 C47 112.0(6) . .
N13 C47 C46 110.8(6) . .
N13 C48 N14 111.9(7) . .
N13 C48 S6 122.4(8) . .
N14 C48 S6 125.6(8) . .
C53 C54 C49 118.1(13) . .
C49 C50 C51 118.4(10) . .
C52 C53 C54 119.3(14) . .
C51 C52 C53 122.1(12) . .
C52 C51 C50 119.5(10) . .
C52 C51 Cl6 122.9(11) . .
C50 C51 Cl6 117.5(10) . .
C48 N13 C47 124.0(7) . .
C48 N14 C49 126.4(8) . .
N8 C37 C38 110.5(6) . .
N11 C38 C37 111.8(7) . .
N11 C39 N12 113.6(6) . .
N11 C39 S5 122.8(6) . .
N12 C39 S5 123.6(6) . .
C41 C40 N12 120.9(9) . .
C41 C40 C45 119.7(9) . .
N12 C40 C45 119.2(9) . .
C42 C41 C40 117.4(9) . .
C40 C45 C44 121.6(10) . .
C41 C42 C43 124.7(9) . .
C41 C42 Cl5 118.5(10) . .
C43 C42 Cl5 116.7(11) . .
C44 C43 C42 118.9(10) . .
C43 C44 C45 117.6(11) . .
C39 N12 C40 127.3(6) . .
C39 N11 C38 124.8(6) . .
C67 N15 C59 107.9(5) . .
C67 N15 C55 110.1(5) . .
C59 N15 C55 111.2(6) . .
C67 N15 C63 111.1(5) . .
C59 N15 C63 110.6(5) . .
C55 N15 C63 106.0(5) . .
C60 C59 N15 115.8(6) . .
C61 C60 C59 112.7(8) . .
C60 C61 C62 114.6(10) . .
C56 C55 N15 115.7(6) . .
C55 C56 C57 110.0(7) . .
C58 C57 C56 112.0(10) . .
C68 C67 N15 116.2(6) . .
C69 C68 C67 113.5(8) . .
C68 C69 C70 114.6(10) . .
C64 C63 N15 115.1(5) . .
C63 C64 C65 109.2(6) . .
C66 C65 C64 114.7(7) . .
S8 O7 O5 56.0(4) . 2
S8 O7 O8 54.6(4) . 2
O5 O7 O8 93.3(5) 2 2
S8 O7 O6 52.2(3) . .
O5 O7 O6 89.7(5) 2 .
O8 O7 O6 84.9(5) 2 .
S8 O8 O5 55.9(4) . 2
S8 O8 O7 53.9(4) . 2
O5 O8 O7 92.6(5) 2 2
S8 O8 O6 53.7(4) . .
O5 O8 O6 92.2(6) 2 .
O7 O8 O6 84.1(5) 2 .
S8 O5 O8 56.5(4) . 2
S8 O5 O7 55.9(3) . 2
O8 O5 O7 93.4(5) 2 2
S8 O5 O6 56.1(3) . .
O8 O5 O6 93.0(5) 2 .
O7 O5 O6 89.6(5) 2 .
S8 O6 O5 55.8(3) . .
S8 O6 O8 53.9(4) . .
O5 O6 O8 92.4(5) . .
S8 O6 O7 51.9(3) . .
O5 O6 O7 89.3(5) . .
O8 O6 O7 84.6(5) . .
S7 O4 O1 58.5(4) . 2_666
S7 O4 O2 58.2(4) . .
O1 O4 O2 96.2(6) 2_666 .
S7 O4 O3 57.4(4) . 2_666
O1 O4 O3 94.4(6) 2_666 2_666
O2 O4 O3 93.2(6) . 2_666
C19 N1 C1 110.5(5) . .
C19 N1 C10 110.6(5) . .
C1 N1 C10 107.6(5) . .
C5 C4 C9 119.3(6) . .
C5 C4 N3 124.9(5) . .
C9 C4 N3 115.8(6) . .
C4 C9 C8 119.2(6) . .
N2 C3 N3 112.4(5) . .
N2 C3 S1 122.7(4) . .
N3 C3 S1 124.9(5) . .
C6 C5 C4 119.2(6) . .
C2 C1 N1 115.1(5) . .
C1 C2 N2 113.2(5) . .
C7 C6 C5 123.7(7) . .
C7 C6 Cl1 118.6(6) . .
C5 C6 Cl1 117.7(6) . .
C7 C8 C9 121.0(7) . .
C6 C7 C8 117.6(7) . .
C3 N3 C4 130.1(5) . .
C3 N2 C2 124.5(5) . .
C11 C10 N1 115.1(6) . .
N4 C11 C10 112.4(6) . .
N4 C12 N5 112.5(5) . .
N4 C12 S2 122.6(5) . .
N5 C12 S2 124.8(5) . .
C18 C13 C14 119.4(6) . .
C18 C13 N5 116.5(6) . .
C14 C13 N5 124.0(6) . .
C15 C14 C13 120.2(7) . .
C13 C18 C17 119.3(7) . .
C16 C17 C18 121.1(7) . .
C14 C15 C16 121.4(7) . .
C14 C15 Cl2 119.0(7) . .
C16 C15 Cl2 119.6(6) . .
C17 C16 C15 118.5(7) . .
C12 N5 C13 127.7(5) . .
C12 N4 C11 124.6(5) . .
N6 C20 C19 113.9(5) . .
N1 C19 C20 114.5(6) . .
N6 C21 N7 113.7(5) . .
N6 C21 S3 122.5(5) . .
N7 C21 S3 123.7(5) . .
C27 C22 C23 118.6(6) . .
C27 C22 N7 117.0(6) . .
C23 C22 N7 124.2(6) . .
C22 C27 C26 120.7(6) . .
C24 C25 C26 117.5(7) . .
C25 C26 C27 121.2(7) . .
C22 C23 C24 119.1(6) . .
C25 C24 C23 122.9(6) . .
C25 C24 Cl3 119.3(6) . .
C23 C24 Cl3 117.8(6) . .
C21 N6 C20 126.2(5) . .
C21 N7 C22 131.9(5) . .
C84 C83 N16 114.3(5) . .
C71 N16 C79 107.2(5) . .
C71 N16 C83 110.3(5) . .
C79 N16 C83 110.7(5) . .
C71 N16 C75 111.0(5) . .
C79 N16 C75 111.4(5) . .
C83 N16 C75 106.3(5) . .
C80 C79 N16 116.7(5) . .
C80 C81 C82 111.6(6) . .
C79 C80 C81 111.2(6) . .
C71 C72 C73 109.5(5) . .
C72 C71 N16 116.2(5) . .
C83 C84 C85 110.2(6) . .
C84 C85 C86 113.3(7) . .
C74 C73 C72 114.4(6) . .
C76 C75 N16 115.9(6) . .
C77 C76 C75 113.0(8) . .
C78 C77 C76 111.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S7 O4 1.491(6) .
S7 O4 1.491(6) 2_666
S7 O2 1.492(7) 2_666
S7 O2 1.492(7) .
S7 O1 1.493(7) 2_666
S7 O1 1.493(7) .
S7 O3 1.493(6) .
S7 O3 1.493(6) 2_666
O2 O4 1.573(12) .
O1 O4 1.562(11) 2_666
O3 O4 1.610(12) 2_666
C36 C31 1.3900 .
C36 C35 1.3900 .
C31 N10 1.368(7) .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 Cl4 1.710(5) .
C34 C35 1.3900 .
S8 O7 1.475(7) .
S8 O7 1.475(7) 2
S8 O5 1.477(6) .
S8 O5 1.477(6) 2
S8 O6 1.483(7) 2
S8 O6 1.483(7) .
S8 O8 1.487(8) 2
S8 O8 1.487(8) .
N8 C37 1.447(8) .
N8 C46 1.461(9) .
N8 C28 1.483(9) .
C29 N9 1.436(8) .
C29 C28 1.509(9) .
C30 N9 1.311(8) .
C30 N10 1.371(8) .
C30 S4 1.683(8) .
C49 C50 1.372(9) .
C49 C54 1.381(9) .
C49 N14 1.416(11) .
C46 C47 1.512(10) .
C47 N13 1.456(9) .
C48 N13 1.330(9) .
C48 N14 1.367(10) .
C48 S6 1.640(8) .
C54 C53 1.380(9) .
C50 C51 1.375(9) .
C53 C52 1.370(9) .
C52 C51 1.366(8) .
C51 Cl6 1.756(9) .
C37 C38 1.504(10) .
C38 N11 1.458(8) .
C39 N11 1.315(8) .
C39 N12 1.349(8) .
C39 S5 1.659(7) .
C40 C41 1.373(10) .
C40 N12 1.393(9) .
C40 C45 1.393(11) .
C41 C42 1.368(12) .
C45 C44 1.433(13) .
C42 C43 1.390(12) .
C42 Cl5 1.763(9) .
C43 C44 1.358(13) .
N15 C67 1.509(8) .
N15 C59 1.516(9) .
N15 C55 1.530(8) .
N15 C63 1.534(7) .
C59 C60 1.503(10) .
C60 C61 1.488(11) .
C62 C61 1.554(14) .
C55 C56 1.501(9) .
C56 C57 1.530(11) .
C57 C58 1.447(12) .
C67 C68 1.492(10) .
C70 C69 1.469(13) .
C68 C69 1.448(11) .
C63 C64 1.506(9) .
C64 C65 1.546(9) .
C65 C66 1.494(10) .
O7 O5 1.655(11) 2
O7 O8 1.730(11) 2
O7 O6 1.819(11) .
O8 O5 1.649(12) 2
O8 O7 1.730(11) 2
O8 O6 1.752(11) .
O5 O8 1.649(12) 2
O5 O7 1.655(11) 2
O5 O6 1.657(10) .
O4 O1 1.562(11) 2_666
O4 O3 1.610(12) 2_666
S1 C3 1.677(5) .
S3 C21 1.689(6) .
N1 C19 1.449(7) .
N1 C1 1.472(7) .
N1 C10 1.482(8) .
C4 C5 1.375(8) .
C4 C9 1.390(8) .
C4 N3 1.402(7) .
C9 C8 1.409(9) .
C3 N2 1.335(6) .
C3 N3 1.360(6) .
C5 C6 1.370(8) .
C1 C2 1.457(8) .
C2 N2 1.471(7) .
C6 C7 1.355(9) .
C6 Cl1 1.748(7) .
C8 C7 1.372(9) .
C10 C11 1.460(9) .
C11 N4 1.456(7) .
C12 N4 1.335(7) .
C12 N5 1.374(7) .
C12 S2 1.672(6) .
C13 C18 1.374(8) .
C13 C14 1.387(8) .
C13 N5 1.416(7) .
C14 C15 1.350(9) .
C18 C17 1.384(9) .
C17 C16 1.369(10) .
C15 C16 1.374(10) .
C15 Cl2 1.744(8) .
C20 N6 1.454(7) .
C20 C19 1.494(8) .
C21 N6 1.339(7) .
C21 N7 1.357(7) .
C22 C27 1.366(8) .
C22 C23 1.377(8) .
C22 N7 1.393(7) .
C27 C26 1.403(8) .
C25 C24 1.349(8) .
C25 C26 1.363(9) .
C23 C24 1.403(8) .
C24 Cl3 1.747(7) .
C83 C84 1.505(9) .
C83 N16 1.531(7) .
N16 C71 1.515(7) .
N16 C79 1.515(7) .
N16 C75 1.535(8) .
C79 C80 1.511(9) .
C81 C80 1.521(9) .
C81 C82 1.532(10) .
C72 C71 1.497(8) .
C72 C73 1.528(9) .
C84 C85 1.527(9) .
C86 C85 1.530(10) .
C74 C73 1.493(9) .
C75 C76 1.520(10) .
C76 C77 1.494(12) .
C77 C78 1.451(10) .
