#------------------------------------------------------------------------------
#$Date: 2018-09-09 14:36:35 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/27/7102764.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_7102764
loop_
_publ_author_name
'Caltagirone, Claudia'
'Bates, Gareth W.'
'Gale, Philip A.'
'Light, Mark E.'
_publ_section_title
;
 Anion binding vs. sulfonamide deprotonation in functionalised ureas
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              61
_journal_page_last               63
_journal_paper_doi               10.1039/b713431b
_journal_year                    2008
_chemical_formula_moiety
'C25 H20 N4 O5 S2, 2(C16 H36 N), 0.853(O), 0.147(O)'
_chemical_formula_sum            'C57 H94 N6 O6 S2'
_chemical_formula_weight         1023.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.9180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9274(3)
_cell_length_b                   14.1111(3)
_cell_length_c                   24.2589(4)
_cell_measurement_reflns_used    91309
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     5871.31(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55113
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0702
_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)+(0.0000P)²+11.4285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                7614
_reflns_number_total             10342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713431b.txt
_cod_data_source_block           2007sot1089
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O6A O 1.07597(16) 0.8664(2) 0.34220(13) 0.0457(9) Uani 0.853(4) 1 d P . .
O6B O 1.0993(9) 0.7065(12) 0.3949(7) 0.0457(9) Uani 0.147(4) 1 d P . .
S1 S 0.88784(5) 0.90148(6) 0.22841(4) 0.02710(19) Uani 1 1 d . . .
S2 S 1.29150(5) 0.85281(6) 0.37400(3) 0.0274(2) Uani 1 1 d . . .
O1 O 0.94468(13) 0.83083(16) 0.22390(10) 0.0363(6) Uani 1 1 d . . .
O2 O 0.81368(13) 0.86317(16) 0.23077(9) 0.0321(5) Uani 1 1 d . . .
O3 O 1.08739(12) 1.19784(15) 0.41284(9) 0.0285(5) Uani 1 1 d . . .
O4 O 1.23116(13) 0.79134(17) 0.33823(10) 0.0388(6) Uani 1 1 d . . .
O5 O 1.34910(14) 0.88641(17) 0.34728(10) 0.0364(6) Uani 1 1 d . . .
N1 N 0.93008(15) 0.96888(19) 0.27841(11) 0.0293(6) Uani 1 1 d . . .
N2 N 1.02449(15) 1.0781(2) 0.35326(12) 0.0275(6) Uani 1 1 d . . .
H902 H 1.0269(16) 1.020(3) 0.3392(15) 0.043(11) Uiso 1 1 d . . .
N3 N 1.15200(15) 1.0626(2) 0.40155(11) 0.0258(6) Uani 1 1 d . . .
H903 H 1.1453(16) 1.009(3) 0.3847(14) 0.038(11) Uiso 1 1 d . . .
N4 N 1.24764(15) 0.93025(19) 0.39763(11) 0.0287(6) Uani 1 1 d . . .
C1 C 0.9217(2) 1.0226(3) 0.15039(17) 0.0395(9) Uani 1 1 d . . .
H1 H 0.9722 1.0265 0.1771 0.047 Uiso 1 1 calc R . .
C2 C 0.9050(3) 1.0719(3) 0.09893(18) 0.0478(10) Uani 1 1 d . . .
H2 H 0.9444 1.1088 0.0902 0.057 Uiso 1 1 calc R . .
C3 C 0.8316(3) 1.0676(3) 0.06024(17) 0.0467(10) Uani 1 1 d . . .
H3 H 0.8206 1.1011 0.0248 0.056 Uiso 1 1 calc R . .
C4 C 0.7741(2) 1.0147(2) 0.07299(15) 0.0382(9) Uani 1 1 d . . .
H4 H 0.7232 1.0125 0.0466 0.046 Uiso 1 1 calc R . .
C5 C 0.7904(2) 0.9647(2) 0.12446(14) 0.0297(8) Uani 1 1 d . . .
H5 H 0.7507 0.9286 0.1333 0.036 Uiso 1 1 calc R . .
C6 C 0.86465(19) 0.9675(2) 0.16304(14) 0.0284(7) Uani 1 1 d . . .
C7 C 0.89577(18) 1.0506(2) 0.29264(13) 0.0248(7) Uani 1 1 d . . .
C8 C 0.81695(19) 1.0761(2) 0.27350(14) 0.0294(8) Uani 1 1 d . . .
H8 H 0.7805 1.0345 0.2488 0.035 Uiso 1 1 calc R . .
C9 C 0.79121(19) 1.1615(2) 0.29008(14) 0.0303(8) Uani 1 1 d . . .
H9 H 0.7375 1.1776 0.2768 0.036 Uiso 1 1 calc R . .
C10 C 0.84314(19) 1.2227(2) 0.32567(14) 0.0311(8) Uani 1 1 d . . .
H10 H 0.8255 1.2820 0.3357 0.037 Uiso 1 1 calc R . .
C11 C 0.92168(19) 1.1980(2) 0.34716(13) 0.0280(7) Uani 1 1 d . . .
H11 H 0.9574 1.2399 0.3722 0.034 Uiso 1 1 calc R . .
C12 C 0.94742(18) 1.1122(2) 0.33187(13) 0.0242(7) Uani 1 1 d . . .
C13 C 1.08766(18) 1.1197(2) 0.39086(13) 0.0254(7) Uani 1 1 d . . .
C14 C 1.22991(17) 1.0843(2) 0.43017(13) 0.0230(7) Uani 1 1 d . . .
C15 C 1.25727(18) 1.1697(2) 0.45636(13) 0.0277(7) Uani 1 1 d . . .
H15 H 1.2221 1.2201 0.4563 0.033 Uiso 1 1 calc R . .
C16 C 1.33687(19) 1.1813(2) 0.48274(14) 0.0304(8) Uani 1 1 d . . .
H16 H 1.3557 1.2399 0.5008 0.037 Uiso 1 1 calc R . .
C17 C 1.38864(19) 1.1089(2) 0.48295(14) 0.0300(8) Uani 1 1 d . . .
H17 H 1.4426 1.1174 0.5018 0.036 Uiso 1 1 calc R . .
C18 C 1.36204(18) 1.0236(2) 0.45571(13) 0.0257(7) Uani 1 1 d . . .
H18 H 1.3981 0.9742 0.4560 0.031 Uiso 1 1 calc R . .
C19 C 1.28296(18) 1.0099(2) 0.42794(13) 0.0236(7) Uani 1 1 d . . .
C20 C 1.34301(18) 0.7796(2) 0.43241(13) 0.0244(7) Uani 1 1 d . . .
C21 C 1.3037(2) 0.7469(3) 0.47027(16) 0.0397(9) Uani 1 1 d . . .
H21 H 1.2507 0.7636 0.4646 0.048 Uiso 1 1 calc R . .
C22 C 1.3417(3) 0.6901(3) 0.51611(18) 0.0537(11) Uani 1 1 d . . .
H22 H 1.3147 0.6677 0.5420 0.064 Uiso 1 1 calc R . .
C23 C 1.4189(3) 0.6657(3) 0.52451(17) 0.0497(11) Uani 1 1 d . . .
H23 H 1.4450 0.6263 0.5560 0.060 Uiso 1 1 calc R . .
C24 C 1.4576(2) 0.6983(3) 0.48761(16) 0.0407(9) Uani 1 1 d . . .
H24 H 1.5106 0.6812 0.4935 0.049 Uiso 1 1 calc R . .
C25 C 1.42045(19) 0.7563(2) 0.44126(14) 0.0307(8) Uani 1 1 d . . .
H25 H 1.4481 0.7796 0.4161 0.037 Uiso 1 1 calc R . .
N5 N 1.12797(15) 0.65706(18) 0.20395(11) 0.0246(6) Uani 1 1 d . . .
C26 C 1.06550(18) 0.6121(2) 0.15451(14) 0.0282(7) Uani 1 1 d . . .
H26A H 1.0707 0.6380 0.1179 0.034 Uiso 1 1 calc R . .
H26B H 1.0757 0.5432 0.1546 0.034 Uiso 1 1 calc R . .
C27 C 0.98187(18) 0.6267(3) 0.15551(14) 0.0321(8) Uani 1 1 d . . .
H27A H 0.9721 0.6949 0.1599 0.039 Uiso 1 1 calc R . .
H27B H 0.9730 0.5924 0.1886 0.039 Uiso 1 1 calc R . .
C28 C 0.92630(19) 0.5895(3) 0.09928(15) 0.0372(9) Uani 1 1 d . . .
H28A H 0.9320 0.6282 0.0667 0.045 Uiso 1 1 calc R . .
H28B H 0.9404 0.5233 0.0931 0.045 Uiso 1 1 calc R . .
C29 C 0.8417(2) 0.5927(3) 0.10033(18) 0.0529(11) Uani 1 1 d . . .
H29A H 0.8357 0.5533 0.1320 0.079 Uiso 1 1 calc R . .
H29B H 0.8078 0.5687 0.0637 0.079 Uiso 1 1 calc R . .
H29C H 0.8274 0.6583 0.1060 0.079 Uiso 1 1 calc R . .
C30 C 1.20623(17) 0.6283(2) 0.19639(14) 0.0270(7) Uani 1 1 d . . .
H30A H 1.2084 0.5582 0.1948 0.032 Uiso 1 1 calc R . .
H30B H 1.2094 0.6529 0.1589 0.032 Uiso 1 1 calc R . .
C31 C 1.27674(18) 0.6630(3) 0.24346(14) 0.0332(8) Uani 1 1 d . . .
H31A H 1.2716 0.7318 0.2494 0.040 Uiso 1 1 calc R . .
H31B H 1.2791 0.6302 0.2800 0.040 Uiso 1 1 calc R . .
C32 C 1.35127(19) 0.6444(3) 0.22779(15) 0.0353(8) Uani 1 1 d . . .
H32A H 1.3473 0.6734 0.1899 0.042 Uiso 1 1 calc R . .
H32B H 1.3581 0.5752 0.2244 0.042 Uiso 1 1 calc R . .
C33 C 1.4218(2) 0.6848(3) 0.27270(17) 0.0466(10) Uani 1 1 d . . .
H33A H 1.4145 0.7530 0.2767 0.070 Uiso 1 1 calc R . .
H33B H 1.4687 0.6739 0.2606 0.070 Uiso 1 1 calc R . .
H33C H 1.4276 0.6534 0.3098 0.070 Uiso 1 1 calc R . .
C34 C 1.11935(18) 0.7642(2) 0.20328(13) 0.0267(7) Uani 1 1 d . . .
H34A H 1.0680 0.7797 0.2086 0.032 Uiso 1 1 calc R . .
H34B H 1.1599 0.7904 0.2368 0.032 Uiso 1 1 calc R . .
C35 C 1.1256(2) 0.8138(2) 0.14956(14) 0.0334(8) Uani 1 1 d . . .
H35A H 1.0802 0.7969 0.1166 0.040 Uiso 1 1 calc R . .
H35B H 1.1734 0.7926 0.1406 0.040 Uiso 1 1 calc R . .
C36 C 1.1283(2) 0.9207(3) 0.15805(16) 0.0425(9) Uani 1 1 d . . .
H36A H 1.0820 0.9406 0.1696 0.051 Uiso 1 1 calc R . .
H36B H 1.1752 0.9371 0.1899 0.051 Uiso 1 1 calc R . .
C37 C 1.1300(3) 0.9753(3) 0.10457(18) 0.0562(12) Uani 1 1 d . . .
H37A H 1.1760 0.9566 0.0932 0.084 Uiso 1 1 calc R . .
H37B H 1.1323 1.0434 0.1128 0.084 Uiso 1 1 calc R . .
H37C H 1.0828 0.9612 0.0732 0.084 Uiso 1 1 calc R . .
C38 C 1.12097(19) 0.6240(2) 0.26184(13) 0.0286(7) Uani 1 1 d . . .
H38A H 1.1624 0.6551 0.2926 0.034 Uiso 1 1 calc R . .
H38B H 1.0703 0.6460 0.2656 0.034 Uiso 1 1 calc R . .
C39 C 1.1267(2) 0.5179(2) 0.27208(15) 0.0353(8) Uani 1 1 d . . .
H39A H 1.1728 0.4927 0.2622 0.042 Uiso 1 1 calc R . .
H39B H 1.0797 0.4865 0.2469 0.042 Uiso 1 1 calc R . .
C40 C 1.1339(2) 0.4962(3) 0.33495(16) 0.0434(9) Uani 1 1 d . . .
H40A H 1.1817 0.5266 0.3597 0.052 Uiso 1 1 calc R . .
H40B H 1.0887 0.5239 0.3449 0.052 Uiso 1 1 calc R . .
C41 C 1.1372(3) 0.3904(3) 0.3472(2) 0.0639(13) Uani 1 1 d . . .
H41A H 1.0888 0.3605 0.3243 0.096 Uiso 1 1 calc R . .
H41B H 1.1436 0.3799 0.3883 0.096 Uiso 1 1 calc R . .
H41C H 1.1815 0.3625 0.3370 0.096 Uiso 1 1 calc R . .
N6 N 1.14535(14) 1.22272(18) 0.60117(11) 0.0244(6) Uani 1 1 d . . .
C42 C 1.11977(18) 1.1196(2) 0.59547(13) 0.0265(7) Uani 1 1 d . . .
H42A H 1.1442 1.0873 0.6325 0.032 Uiso 1 1 calc R . .
H42B H 1.0626 1.1174 0.5887 0.032 Uiso 1 1 calc R . .
C43 C 1.13953(19) 1.0648(2) 0.54790(14) 0.0278(7) Uani 1 1 d . . .
H43A H 1.1956 1.0722 0.5514 0.033 Uiso 1 1 calc R . .
H43B H 1.1091 1.0900 0.5099 0.033 Uiso 1 1 calc R . .
C44 C 1.1205(2) 0.9601(2) 0.55212(14) 0.0315(8) Uani 1 1 d . . .
H44A H 1.1546 0.9341 0.5887 0.038 Uiso 1 1 calc R . .
H44B H 1.0658 0.9540 0.5529 0.038 Uiso 1 1 calc R . .
C45 C 1.1315(2) 0.9024(2) 0.50208(15) 0.0358(8) Uani 1 1 d . . .
H45A H 1.0916 0.9203 0.4665 0.054 Uiso 1 1 calc R . .
H45B H 1.1267 0.8348 0.5096 0.054 Uiso 1 1 calc R . .
H45C H 1.1833 0.9150 0.4979 0.054 Uiso 1 1 calc R . .
C46 C 1.23369(17) 1.2321(2) 0.61702(13) 0.0260(7) Uani 1 1 d . . .
H46A H 1.2508 1.2095 0.5840 0.031 Uiso 1 1 calc R . .
H46B H 1.2470 1.3002 0.6223 0.031 Uiso 1 1 calc R . .
C47 C 1.28036(18) 1.1794(2) 0.67063(14) 0.0290(8) Uani 1 1 d . . .
H47A H 1.2757 1.1102 0.6636 0.035 Uiso 1 1 calc R . .
H47B H 1.2595 1.1941 0.7032 0.035 Uiso 1 1 calc R . .
C48 C 1.36637(18) 1.2090(3) 0.68582(14) 0.0308(8) Uani 1 1 d . . .
H48A H 1.3691 1.2791 0.6849 0.037 Uiso 1 1 calc R . .
H48B H 1.3930 1.1883 0.7257 0.037 Uiso 1 1 calc R . .
C49 C 1.4095(2) 1.1694(3) 0.64645(16) 0.0462(10) Uani 1 1 d . . .
H49A H 1.4085 1.1000 0.6478 0.069 Uiso 1 1 calc R . .
H49B H 1.4637 1.1915 0.6589 0.069 Uiso 1 1 calc R . .
H49C H 1.3846 1.1909 0.6070 0.069 Uiso 1 1 calc R . .
C50 C 1.11385(18) 1.2760(2) 0.54468(13) 0.0260(7) Uani 1 1 d . . .
H50A H 1.1358 1.3409 0.5497 0.031 Uiso 1 1 calc R . .
H50B H 1.1330 1.2442 0.5150 0.031 Uiso 1 1 calc R . .
C51 C 1.02563(18) 1.2833(2) 0.52230(14) 0.0300(8) Uani 1 1 d . . .
H51A H 1.0039 1.2961 0.5547 0.036 Uiso 1 1 calc R . .
H51B H 1.0037 1.2226 0.5042 0.036 Uiso 1 1 calc R . .
C52 C 1.00298(19) 1.3631(2) 0.47817(14) 0.0335(8) Uani 1 1 d . . .
H52A H 1.0213 1.3474 0.4445 0.040 Uiso 1 1 calc R . .
H52B H 1.0291 1.4223 0.4954 0.040 Uiso 1 1 calc R . .
C53 C 0.9148(2) 1.3788(3) 0.45805(16) 0.0406(9) Uani 1 1 d . . .
H53A H 0.8889 1.3204 0.4405 0.061 Uiso 1 1 calc R . .
H53B H 0.9024 1.4301 0.4296 0.061 Uiso 1 1 calc R . .
H53C H 0.8967 1.3958 0.4911 0.061 Uiso 1 1 calc R . .
C54 C 1.11495(18) 1.2649(2) 0.64830(13) 0.0277(7) Uani 1 1 d . . .
H54A H 1.0591 1.2483 0.6398 0.033 Uiso 1 1 calc R . .
H54B H 1.1429 1.2344 0.6853 0.033 Uiso 1 1 calc R . .
C55 C 1.12303(19) 1.3712(2) 0.65601(14) 0.0312(8) Uani 1 1 d . . .
H55A H 1.0978 1.4032 0.6189 0.037 Uiso 1 1 calc R . .
H55B H 1.1789 1.3888 0.6682 0.037 Uiso 1 1 calc R . .
C56 C 1.0846(2) 1.4037(3) 0.70154(15) 0.0373(9) Uani 1 1 d . . .
H56A H 1.0292 1.3842 0.6895 0.045 Uiso 1 1 calc R . .
H56B H 1.1105 1.3718 0.7385 0.045 Uiso 1 1 calc R . .
C57 C 1.0895(2) 1.5099(3) 0.71044(18) 0.0492(11) Uani 1 1 d . . .
H57A H 1.1443 1.5295 0.7227 0.074 Uiso 1 1 calc R . .
H57B H 1.0649 1.5273 0.7402 0.074 Uiso 1 1 calc R . .
H57C H 1.0625 1.5417 0.6742 0.074 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'
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
O2 S1 O1 114.71(14) . . ?
O2 S1 N1 116.17(15) . . ?
O1 S1 N1 106.60(14) . . ?
O2 S1 C6 104.52(14) . . ?
O1 S1 C6 106.20(15) . . ?
N1 S1 C6 108.03(15) . . ?
O5 S2 O4 115.46(15) . . ?
O5 S2 N4 116.03(15) . . ?
O4 S2 N4 105.72(14) . . ?
O5 S2 C20 105.89(14) . . ?
O4 S2 C20 104.57(14) . . ?
N4 S2 C20 108.44(15) . . ?
C7 N1 S1 123.3(2) . . ?
C13 N2 C12 129.3(3) . . ?
C13 N3 C14 129.0(3) . . ?
C19 N4 S2 124.3(2) . . ?
C2 C1 C6 120.1(4) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C3 C4 120.0(4) . . ?
C3 C4 C5 120.0(4) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 S1 121.0(3) . . ?
C1 C6 S1 119.6(3) . . ?
N1 C7 C8 127.2(3) . . ?
N1 C7 C12 115.1(3) . . ?
C8 C7 C12 117.6(3) . . ?
C9 C8 C7 121.0(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 120.2(3) . . ?
C12 C11 C10 119.8(3) . . ?
C11 C12 N2 124.5(3) . . ?
C11 C12 C7 120.9(3) . . ?
N2 C12 C7 114.6(3) . . ?
O3 C13 N2 124.8(3) . . ?
O3 C13 N3 123.9(3) . . ?
N2 C13 N3 111.3(3) . . ?
C15 C14 N3 125.9(3) . . ?
C15 C14 C19 120.4(3) . . ?
N3 C14 C19 113.6(3) . . ?
C14 C15 C16 119.4(3) . . ?
C17 C16 C15 120.9(3) . . ?
C16 C17 C18 120.2(3) . . ?
C17 C18 C19 120.7(3) . . ?
N4 C19 C18 127.6(3) . . ?
N4 C19 C14 114.1(3) . . ?
C18 C19 C14 118.3(3) . . ?
C25 C20 C21 119.9(3) . . ?
C25 C20 S2 121.8(3) . . ?
C21 C20 S2 118.3(2) . . ?
C22 C21 C20 120.0(4) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 119.9(4) . . ?
C23 C24 C25 120.9(4) . . ?
C20 C25 C24 119.2(3) . . ?
C38 N5 C34 106.3(2) . . ?
C38 N5 C26 111.2(2) . . ?
C34 N5 C26 110.9(2) . . ?
C38 N5 C30 110.9(2) . . ?
C34 N5 C30 111.0(2) . . ?
C26 N5 C30 106.7(2) . . ?
C27 C26 N5 115.7(3) . . ?
C26 C27 C28 109.2(3) . . ?
C29 C28 C27 111.6(3) . . ?
C31 C30 N5 114.7(3) . . ?
C32 C31 C30 111.0(3) . . ?
C31 C32 C33 111.4(3) . . ?
C35 C34 N5 115.9(3) . . ?
C34 C35 C36 110.4(3) . . ?
C37 C36 C35 113.3(3) . . ?
C39 C38 N5 115.8(3) . . ?
C38 C39 C40 110.1(3) . . ?
C41 C40 C39 112.3(3) . . ?
C42 N6 C50 111.6(2) . . ?
C42 N6 C46 111.7(2) . . ?
C50 N6 C46 105.7(2) . . ?
C42 N6 C54 106.1(2) . . ?
C50 N6 C54 111.3(2) . . ?
C46 N6 C54 110.5(2) . . ?
C43 C42 N6 115.3(3) . . ?
C42 C43 C44 109.7(3) . . ?
C45 C44 C43 112.4(3) . . ?
C47 C46 N6 116.5(3) . . ?
C46 C47 C48 109.6(3) . . ?
C49 C48 C47 114.4(3) . . ?
C51 C50 N6 115.5(3) . . ?
C50 C51 C52 109.8(3) . . ?
C51 C52 C53 111.8(3) . . ?
C55 C54 N6 115.9(3) . . ?
C54 C55 C56 109.8(3) . . ?
C57 C56 C55 112.3(3) . . ?
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 O2 1.452(2) . ?
S1 O1 1.452(2) . ?
S1 N1 1.554(3) . ?
S1 C6 1.781(3) . ?
S2 O5 1.449(2) . ?
S2 O4 1.459(2) . ?
S2 N4 1.550(3) . ?
S2 C20 1.779(3) . ?
O3 C13 1.225(4) . ?
N1 C7 1.396(4) . ?
N2 C13 1.363(4) . ?
N2 C12 1.411(4) . ?
N3 C13 1.368(4) . ?
N3 C14 1.401(4) . ?
N4 C19 1.391(4) . ?
C1 C2 1.383(5) . ?
C1 C6 1.388(5) . ?
C2 C3 1.378(6) . ?
C3 C4 1.379(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.387(5) . ?
C7 C8 1.400(4) . ?
C7 C12 1.417(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.396(4) . ?
C11 C12 1.384(4) . ?
C14 C15 1.385(4) . ?
C14 C19 1.428(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.380(5) . ?
C17 C18 1.388(4) . ?
C18 C19 1.395(4) . ?
C20 C25 1.381(4) . ?
C20 C21 1.389(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.384(6) . ?
C23 C24 1.362(6) . ?
C24 C25 1.394(5) . ?
N5 C38 1.519(4) . ?
N5 C34 1.520(4) . ?
N5 C26 1.521(4) . ?
N5 C30 1.522(4) . ?
C26 C27 1.520(4) . ?
C27 C28 1.529(4) . ?
C28 C29 1.524(5) . ?
C30 C31 1.517(4) . ?
C31 C32 1.515(4) . ?
C32 C33 1.519(5) . ?
C34 C35 1.512(5) . ?
C35 C36 1.521(5) . ?
C36 C37 1.517(5) . ?
C38 C39 1.517(5) . ?
C39 C40 1.523(5) . ?
C40 C41 1.521(6) . ?
N6 C42 1.519(4) . ?
N6 C50 1.520(4) . ?
N6 C46 1.523(4) . ?
N6 C54 1.523(4) . ?
C42 C43 1.515(4) . ?
C43 C44 1.526(4) . ?
C44 C45 1.521(5) . ?
C46 C47 1.521(4) . ?
C47 C48 1.536(4) . ?
C48 C49 1.501(5) . ?
C50 C51 1.519(4) . ?
C51 C52 1.525(4) . ?
C52 C53 1.528(5) . ?
C54 C55 1.514(5) . ?
C55 C56 1.531(5) . ?
C56 C57 1.513(5) . ?
