#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/63/7006304.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_7006304
loop_
_publ_author_name
'Kozlova, Marina N.'
'Ferlay, Sylvie'
'Solovieva, Svetlana E.'
'Antipin, Igor S.'
'Konovalov, Alexander I.'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: on the formation of 1-D silver coordination
 networks by thiacalixarenes bearing nitrile groups.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5126
_journal_page_last               5131
_journal_paper_doi               10.1039/b712351e
_journal_year                    2007
_chemical_formula_moiety         'C56 H68 N4 O4 S4, C H Cl3'
_chemical_formula_sum            'C57 H69 Cl3 N4 O4 S4'
_chemical_formula_weight         1108.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8603(8)
_cell_length_b                   15.2097(8)
_cell_length_c                   25.1404(15)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      2.86
_cell_volume                     5682.3(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      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34181
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                6367
_reflns_number_total             12247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712351e.txt
_cod_data_source_block           e764a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7006304
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.50652(10) 0.82351(9) 0.65541(6) 0.0329(4) Uani 1 1 d . . .
C1 C 0.5083(4) 0.9251(3) 0.6902(2) 0.0271(12) Uani 1 1 d . . .
C2 C 0.5313(3) 1.0038(4) 0.6657(2) 0.0256(12) Uani 1 1 d . . .
C3 C 0.5251(3) 1.0825(3) 0.6938(2) 0.0273(13) Uani 1 1 d . . .
C4 C 0.4921(4) 1.0811(3) 0.7459(2) 0.0266(12) Uani 1 1 d . . .
H4 H 0.4884 1.1349 0.7651 0.032 Uiso 1 1 calc R . .
C5 C 0.4648(4) 1.0043(4) 0.7707(2) 0.0300(13) Uani 1 1 d . . .
C6 C 0.4746(4) 0.9256(3) 0.7426(2) 0.0295(13) Uani 1 1 d . . .
H6 H 0.4584 0.8717 0.7591 0.035 Uiso 1 1 calc R . .
O1 O 0.5594(3) 1.0047(2) 0.61315(14) 0.0327(9) Uani 1 1 d . . .
C7 C 0.4860(4) 1.0182(4) 0.5759(2) 0.0405(16) Uani 1 1 d . . .
H7A H 0.4461 1.0660 0.5884 0.049 Uiso 1 1 calc R . .
H7B H 0.4499 0.9638 0.5723 0.049 Uiso 1 1 calc R . .
C8 C 0.5284(5) 1.0424(4) 0.5234(2) 0.055(2) Uani 1 1 d . . .
H8A H 0.5672 1.0946 0.5283 0.066 Uiso 1 1 calc R . .
H8B H 0.4805 1.0579 0.4977 0.066 Uiso 1 1 calc R . .
C9 C 0.5848(5) 0.9667(5) 0.5008(2) 0.056(2) Uani 1 1 d . . .
H9A H 0.6211 0.9888 0.4706 0.067 Uiso 1 1 calc R . .
H9B H 0.6268 0.9456 0.5285 0.067 Uiso 1 1 calc R . .
C10 C 0.5297(5) 0.8938(5) 0.4828(3) 0.0492(19) Uani 1 1 d . . .
N1 N 0.4846(5) 0.8381(5) 0.4685(3) 0.082(2) Uani 1 1 d . . .
C11 C 0.4250(4) 1.0079(3) 0.8272(2) 0.0304(13) Uani 1 1 d . . .
C12 C 0.4888(4) 1.0572(4) 0.8650(2) 0.0382(15) Uani 1 1 d . . .
H12A H 0.5481 1.0289 0.8646 0.057 Uiso 1 1 calc R . .
H12B H 0.4643 1.0556 0.9012 0.057 Uiso 1 1 calc R . .
H12C H 0.4947 1.1184 0.8534 0.057 Uiso 1 1 calc R . .
C13 C 0.3343(4) 1.0596(4) 0.8240(2) 0.0384(15) Uani 1 1 d . . .
H13A H 0.3465 1.1213 0.8155 0.058 Uiso 1 1 calc R . .
H13B H 0.3032 1.0559 0.8583 0.058 Uiso 1 1 calc R . .
H13C H 0.2962 1.0339 0.7962 0.058 Uiso 1 1 calc R . .
C14 C 0.4043(5) 0.9168(4) 0.8502(2) 0.0458(17) Uani 1 1 d . . .
H14A H 0.3614 0.8863 0.8271 0.069 Uiso 1 1 calc R . .
H14B H 0.3784 0.9232 0.8858 0.069 Uiso 1 1 calc R . .
H14C H 0.4601 0.8825 0.8525 0.069 Uiso 1 1 calc R . .
S2 S 0.54257(10) 1.18657(9) 0.66404(6) 0.0316(3) Uani 1 1 d . . .
C15 C 0.6556(4) 1.1824(3) 0.6410(2) 0.0296(13) Uani 1 1 d . . .
C16 C 0.7282(4) 1.1587(3) 0.6719(2) 0.0274(13) Uani 1 1 d . . .
C17 C 0.8148(4) 1.1566(3) 0.6495(2) 0.0290(13) Uani 1 1 d . . .
C18 C 0.8268(4) 1.1859(3) 0.5975(2) 0.0302(13) Uani 1 1 d . . .
H18 H 0.8853 1.1843 0.5823 0.036 Uiso 1 1 calc R . .
C19 C 0.7555(4) 1.2176(4) 0.5670(2) 0.0303(14) Uani 1 1 d . . .
C20 C 0.6711(4) 1.2136(3) 0.5891(2) 0.0284(13) Uani 1 1 d . . .
H20 H 0.6211 1.2326 0.5685 0.034 Uiso 1 1 calc R . .
O2 O 0.7200(3) 1.1361(2) 0.72513(14) 0.0327(9) Uani 1 1 d . . .
C21 C 0.6982(4) 1.2118(4) 0.7593(2) 0.0360(15) Uani 1 1 d . . .
H21A H 0.6347 1.2297 0.7541 0.043 Uiso 1 1 calc R . .
H21B H 0.7375 1.2623 0.7506 0.043 Uiso 1 1 calc R . .
C22 C 0.7133(4) 1.1829(5) 0.8162(2) 0.0456(16) Uani 1 1 d . . .
H22A H 0.6841 1.1251 0.8216 0.055 Uiso 1 1 calc R . .
H22B H 0.6839 1.2256 0.8403 0.055 Uiso 1 1 calc R . .
C23 C 0.8128(4) 1.1754(4) 0.8314(2) 0.0416(16) Uani 1 1 d . . .
H23A H 0.8175 1.1493 0.8674 0.050 Uiso 1 1 calc R . .
H23B H 0.8433 1.1352 0.8062 0.050 Uiso 1 1 calc R . .
C24 C 0.8585(4) 1.2601(5) 0.8310(2) 0.0431(17) Uani 1 1 d . . .
N2 N 0.8895(4) 1.3289(4) 0.8313(3) 0.0669(19) Uani 1 1 d . . .
C25 C 0.7691(4) 1.2595(4) 0.5111(2) 0.0333(15) Uani 1 1 d . . .
C26 C 0.7613(5) 1.3585(4) 0.5168(2) 0.0449(17) Uani 1 1 d . . .
H26A H 0.8081 1.3799 0.5411 0.067 Uiso 1 1 calc R . .
H26B H 0.7019 1.3734 0.5312 0.067 Uiso 1 1 calc R . .
H26C H 0.7688 1.3862 0.4819 0.067 Uiso 1 1 calc R . .
C27 C 0.6964(5) 1.2280(5) 0.4720(2) 0.059(2) Uani 1 1 d . . .
H27A H 0.6372 1.2477 0.4843 0.089 Uiso 1 1 calc R . .
H27B H 0.6973 1.1636 0.4701 0.089 Uiso 1 1 calc R . .
H27C H 0.7085 1.2525 0.4366 0.089 Uiso 1 1 calc R . .
C28 C 0.8611(5) 1.2367(5) 0.4874(3) 0.072(3) Uani 1 1 d . . .
H28A H 0.8669 1.2640 0.4522 0.107 Uiso 1 1 calc R . .
H28B H 0.8666 1.1728 0.4839 0.107 Uiso 1 1 calc R . .
H28C H 0.9087 1.2588 0.5108 0.107 Uiso 1 1 calc R . .
S3 S 0.91347(10) 1.13980(10) 0.68706(6) 0.0344(4) Uani 1 1 d . . .
C29 C 0.9145(4) 1.0321(3) 0.7144(2) 0.0285(13) Uani 1 1 d . . .
C30 C 0.8834(4) 0.9564(4) 0.6889(2) 0.0277(13) Uani 1 1 d . . .
C31 C 0.9000(4) 0.8751(3) 0.7117(2) 0.0259(12) Uani 1 1 d . . .
C32 C 0.9501(4) 0.8691(4) 0.7584(2) 0.0300(13) Uani 1 1 d . . .
H32 H 0.9613 0.8127 0.7732 0.036 Uiso 1 1 calc R . .
C33 C 0.9844(4) 0.9429(4) 0.7841(2) 0.0324(14) Uani 1 1 d . . .
C34 C 0.9633(4) 1.0240(4) 0.7616(2) 0.0321(14) Uani 1 1 d . . .
H34 H 0.9829 1.0760 0.7791 0.039 Uiso 1 1 calc R . .
O3 O 0.8362(3) 0.9635(2) 0.64163(13) 0.0291(9) Uani 1 1 d . . .
C35 C 0.8957(4) 0.9555(4) 0.5963(2) 0.0345(14) Uani 1 1 d . . .
H35A H 0.9273 0.8981 0.5971 0.041 Uiso 1 1 calc R . .
H35B H 0.9413 1.0030 0.5967 0.041 Uiso 1 1 calc R . .
C36 C 0.8373(4) 0.9624(4) 0.5473(2) 0.0361(15) Uani 1 1 d . . .
H36A H 0.8062 1.0200 0.5470 0.043 Uiso 1 1 calc R . .
H36B H 0.7909 0.9157 0.5480 0.043 Uiso 1 1 calc R . .
C37 C 0.8946(4) 0.9531(4) 0.4972(2) 0.0442(17) Uani 1 1 d . . .
H37A H 0.9227 0.8941 0.4968 0.053 Uiso 1 1 calc R . .
H37B H 0.8552 0.9577 0.4655 0.053 Uiso 1 1 calc R . .
C38 C 0.9645(5) 1.0192(5) 0.4937(2) 0.0423(17) Uani 1 1 d . . .
N3 N 1.0199(4) 1.0718(4) 0.4917(2) 0.0517(15) Uani 1 1 d . . .
C39 C 1.0425(4) 0.9326(4) 0.8330(2) 0.0366(15) Uani 1 1 d . . .
C40 C 0.9966(5) 0.8741(5) 0.8744(2) 0.0516(18) Uani 1 1 d . . .
H40A H 0.9401 0.9014 0.8858 0.077 Uiso 1 1 calc R . .
H40B H 1.0364 0.8669 0.9052 0.077 Uiso 1 1 calc R . .
H40C H 0.9840 0.8163 0.8588 0.077 Uiso 1 1 calc R . .
C41 C 1.0659(6) 1.0214(4) 0.8591(3) 0.063(2) Uani 1 1 d . . .
H41A H 1.0928 1.0604 0.8325 0.094 Uiso 1 1 calc R . .
H41B H 1.1086 1.0118 0.8882 0.094 Uiso 1 1 calc R . .
H41C H 1.0109 1.0483 0.8731 0.094 Uiso 1 1 calc R . .
C42 C 1.1315(4) 0.8878(4) 0.8159(2) 0.0412(16) Uani 1 1 d . . .
H42A H 1.1187 0.8286 0.8024 0.062 Uiso 1 1 calc R . .
H42B H 1.1721 0.8837 0.8465 0.062 Uiso 1 1 calc R . .
H42C H 1.1602 0.9227 0.7878 0.062 Uiso 1 1 calc R . .
S4 S 0.87574(10) 0.77191(9) 0.68219(6) 0.0340(4) Uani 1 1 d . . .
C43 C 0.7764(4) 0.7792(3) 0.6439(2) 0.0275(13) Uani 1 1 d . . .
C44 C 0.6939(4) 0.8093(3) 0.6632(2) 0.0265(12) Uani 1 1 d . . .
C45 C 0.6181(4) 0.8008(3) 0.6323(2) 0.0281(13) Uani 1 1 d . . .
C46 C 0.6234(4) 0.7589(3) 0.5826(2) 0.0295(13) Uani 1 1 d . . .
H46 H 0.5701 0.7522 0.5621 0.035 Uiso 1 1 calc R . .
C47 C 0.7033(4) 0.7274(3) 0.5627(2) 0.0279(13) Uani 1 1 d . . .
C48 C 0.7803(4) 0.7390(3) 0.5943(2) 0.0280(13) Uani 1 1 d . . .
H48 H 0.8368 0.7187 0.5814 0.034 Uiso 1 1 calc R . .
O4 O 0.6916(3) 0.8496(2) 0.71251(13) 0.0296(9) Uani 1 1 d . . .
C49 C 0.6672(7) 0.7922(5) 0.7552(2) 0.0863(15) Uani 1 1 d D . .
H49A H 0.7009 0.7363 0.7521 0.104 Uiso 1 1 calc R . .
H49B H 0.6021 0.7787 0.7532 0.104 Uiso 1 1 calc R . .
C50 C 0.6876(7) 0.8342(5) 0.8069(2) 0.0863(15) Uani 1 1 d D . .
H50A H 0.6297 0.8376 0.8263 0.104 Uiso 1 1 calc R . .
H50B H 0.7255 0.7918 0.8266 0.104 Uiso 1 1 calc R . .
C51 C 0.7283(7) 0.9158(5) 0.8131(3) 0.0863(15) Uani 1 1 d D . .
H51A H 0.6915 0.9583 0.7928 0.104 Uiso 1 1 calc R . .
H51B H 0.7873 0.9122 0.7949 0.104 Uiso 1 1 calc R . .
C52 C 0.7446(7) 0.9543(6) 0.8630(3) 0.0863(15) Uani 1 1 d . . .
N4 N 0.7579(4) 0.9877(4) 0.9012(2) 0.0515(15) Uani 1 1 d . . .
C53 C 0.7123(4) 0.6800(4) 0.5085(2) 0.0329(14) Uani 1 1 d . . .
C54 C 0.6203(4) 0.6629(5) 0.4829(2) 0.0508(19) Uani 1 1 d . . .
H54A H 0.6283 0.6281 0.4504 0.076 Uiso 1 1 calc R . .
H54B H 0.5918 0.7191 0.4740 0.076 Uiso 1 1 calc R . .
H54C H 0.5820 0.6306 0.5079 0.076 Uiso 1 1 calc R . .
C55 C 0.7682(5) 0.7384(4) 0.4708(2) 0.055(2) Uani 1 1 d . . .
H55A H 0.8292 0.7451 0.4851 0.082 Uiso 1 1 calc R . .
H55B H 0.7398 0.7963 0.4678 0.082 Uiso 1 1 calc R . .
H55C H 0.7712 0.7109 0.4356 0.082 Uiso 1 1 calc R . .
C56 C 0.7582(5) 0.5911(4) 0.5165(2) 0.0470(18) Uani 1 1 d . . .
H56A H 0.7617 0.5603 0.4823 0.070 Uiso 1 1 calc R . .
H56B H 0.7233 0.5558 0.5417 0.070 Uiso 1 1 calc R . .
H56C H 0.8191 0.6003 0.5304 0.070 Uiso 1 1 calc R . .
C57 C 0.3292(5) 0.9688(5) 0.1685(3) 0.0527(19) Uani 1 1 d . . .
H57 H 0.3691 1.0169 0.1819 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.33938(13) 0.88075(13) 0.21188(7) 0.0616(5) Uani 1 1 d . . .
Cl2 Cl 0.36484(14) 0.94202(14) 0.10396(7) 0.0673(6) Uani 1 1 d . . .
Cl3 Cl 0.21841(15) 1.00962(19) 0.16757(11) 0.1048(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C1 S1 C45 108.3(3) . . ?
C2 C1 C6 119.8(5) . . ?
C2 C1 S1 122.3(4) . . ?
C6 C1 S1 117.4(4) . . ?
O1 C2 C1 120.4(5) . . ?
O1 C2 C3 119.6(5) . . ?
C1 C2 C3 120.0(5) . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 S2 123.0(4) . . ?
C4 C3 S2 117.4(4) . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 C11 119.8(5) . . ?
C6 C5 C11 122.4(5) . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C2 O1 C7 113.0(4) . . ?
O1 C7 C8 106.6(5) . . ?
O1 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 C9 111.7(5) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.4(6) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C9 178.3(8) . . ?
C14 C11 C12 109.3(5) . . ?
C14 C11 C5 113.2(5) . . ?
C12 C11 C5 110.5(5) . . ?
C14 C11 C13 107.5(5) . . ?
C12 C11 C13 108.6(4) . . ?
C5 C11 C13 107.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 S2 C15 104.1(3) . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 S2 124.5(4) . . ?
C20 C15 S2 116.4(4) . . ?
C15 C16 O2 122.7(5) . . ?
C15 C16 C17 119.9(5) . . ?
O2 C16 C17 117.4(5) . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 S3 116.3(4) . . ?
C16 C17 S3 123.4(4) . . ?
C19 C18 C17 121.9(5) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 117.3(5) . . ?
C20 C19 C25 120.1(5) . . ?
C18 C19 C25 122.5(5) . . ?
C19 C20 C15 122.6(5) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
C16 O2 C21 112.8(4) . . ?
O2 C21 C22 106.9(5) . . ?
O2 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O2 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 113.8(5) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 112.5(5) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C23 175.9(7) . . ?
C26 C25 C28 109.3(6) . . ?
C26 C25 C27 108.4(5) . . ?
C28 C25 C27 107.9(5) . . ?
C26 C25 C19 108.1(5) . . ?
C28 C25 C19 112.1(5) . . ?
C27 C25 C19 111.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 S3 C29 110.4(3) . . ?
C30 C29 C34 119.3(5) . . ?
C30 C29 S3 125.4(4) . . ?
C34 C29 S3 114.5(4) . . ?
O3 C30 C31 121.0(5) . . ?
O3 C30 C29 119.8(5) . . ?
C31 C30 C29 119.1(5) . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 S4 125.5(4) . . ?
C32 C31 S4 113.8(4) . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 116.4(5) . . ?
C32 C33 C39 120.2(5) . . ?
C34 C33 C39 123.4(5) . . ?
C33 C34 C29 122.6(5) . . ?
C33 C34 H34 118.7 . . ?
C29 C34 H34 118.7 . . ?
C30 O3 C35 111.1(4) . . ?
O3 C35 C36 106.5(5) . . ?
O3 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O3 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 C37 110.2(5) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 112.7(5) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N3 C38 C37 179.1(7) . . ?
C33 C39 C40 111.0(5) . . ?
C33 C39 C41 112.6(5) . . ?
C40 C39 C41 108.7(5) . . ?
C33 C39 C42 107.9(5) . . ?
C40 C39 C42 108.3(5) . . ?
C41 C39 C42 108.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 S4 C31 110.0(3) . . ?
C48 C43 C44 119.5(5) . . ?
C48 C43 S4 115.2(4) . . ?
C44 C43 S4 124.4(4) . . ?
C45 C44 O4 121.9(5) . . ?
C45 C44 C43 119.5(5) . . ?
O4 C44 C43 118.6(5) . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 S1 123.8(4) . . ?
C46 C45 S1 115.3(4) . . ?
C47 C46 C45 122.0(5) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 117.0(5) . . ?
C46 C47 C53 123.9(5) . . ?
C48 C47 C53 119.0(5) . . ?
C43 C48 C47 121.9(5) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C44 O4 C49 114.1(4) . . ?
O4 C49 C50 110.1(6) . . ?
O4 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
O4 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 125.1(7) . . ?
C51 C50 H50A 106.0 . . ?
C49 C50 H50A 106.0 . . ?
C51 C50 H50B 106.0 . . ?
C49 C50 H50B 106.0 . . ?
H50A C50 H50B 106.3 . . ?
C50 C51 C52 123.3(7) . . ?
C50 C51 H51A 106.5 . . ?
C52 C51 H51A 106.5 . . ?
C50 C51 H51B 106.5 . . ?
C52 C51 H51B 106.5 . . ?
H51A C51 H51B 106.5 . . ?
N4 C52 C51 177.2(9) . . ?
C56 C53 C54 107.6(5) . . ?
C56 C53 C55 110.4(5) . . ?
C54 C53 C55 108.7(5) . . ?
C56 C53 C47 109.7(5) . . ?
C54 C53 C47 111.8(5) . . ?
C55 C53 C47 108.7(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C57 Cl2 112.1(4) . . ?
Cl1 C57 Cl3 111.2(4) . . ?
Cl2 C57 Cl3 110.6(4) . . ?
Cl1 C57 H57 107.6 . . ?
Cl2 C57 H57 107.6 . . ?
Cl3 C57 H57 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.776(5) . ?
S1 C45 1.792(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.409(7) . ?
C2 O1 1.386(6) . ?
C2 C3 1.392(7) . ?
C3 C4 1.399(7) . ?
C3 S2 1.770(5) . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(7) . ?
C5 C11 1.540(7) . ?
C6 H6 0.9500 . ?
O1 C7 1.451(7) . ?
C7 C8 1.509(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.532(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.451(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.138(9) . ?
C11 C14 1.534(7) . ?
C11 C12 1.539(8) . ?
C11 C13 1.562(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S2 C15 1.778(6) . ?
C15 C16 1.377(7) . ?
C15 C20 1.408(7) . ?
C16 O2 1.388(6) . ?
C16 C17 1.405(8) . ?
C17 C18 1.394(7) . ?
C17 S3 1.763(6) . ?
C18 C19 1.393(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(8) . ?
C19 C25 1.557(7) . ?
C20 H20 0.9500 . ?
O2 C21 1.474(6) . ?
C21 C22 1.512(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.458(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N2 1.142(8) . ?
C25 C26 1.517(8) . ?
C25 C28 1.531(8) . ?
C25 C27 1.539(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S3 C29 1.777(5) . ?
C29 C30 1.396(7) . ?
C29 C34 1.396(7) . ?
C30 O3 1.383(6) . ?
C30 C31 1.386(7) . ?
C31 C32 1.393(7) . ?
C31 S4 1.773(5) . ?
C32 C33 1.391(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(7) . ?
C33 C39 1.512(8) . ?
C34 H34 0.9500 . ?
O3 C35 1.447(6) . ?
C35 C36 1.512(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.448(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N3 1.150(8) . ?
C39 C40 1.530(8) . ?
C39 C41 1.540(8) . ?
C39 C42 1.549(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S4 C43 1.766(6) . ?
C43 C48 1.390(7) . ?
C43 C44 1.395(7) . ?
C44 C45 1.374(7) . ?
C44 O4 1.384(6) . ?
C45 C46 1.404(7) . ?
C46 C47 1.374(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.405(7) . ?
C47 C53 1.546(7) . ?
C48 H48 0.9500 . ?
O4 C49 1.431(8) . ?
C49 C50 1.478(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.389(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.405(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N4 1.104(8) . ?
C53 C56 1.527(8) . ?
C53 C54 1.533(8) . ?
C53 C55 1.542(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Cl1 1.734(7) . ?
C57 Cl2 1.755(7) . ?
C57 Cl3 1.760(7) . ?
C57 H57 1.0000 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21119989
