#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180247 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113344.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_7113344
loop_
_publ_author_name
'Evans, Louise S.'
'Gale, Philip A.'
'Light, Mark E.'
'Quesada, Roberto'
_publ_section_title
;
 Anion binding vs. deprotonation in colorimetric pyrrolylamidothiourea
 based anion sensors.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              965
_journal_page_last               967
_journal_paper_doi               10.1039/b517308f
_journal_year                    2006
_chemical_compound_source        'Roberto Quesada'
_chemical_formula_moiety         'C25 H20 N5 O3 S1, C16 H36 N1'
_chemical_formula_sum            'C41 H56 N6 O3 S'
_chemical_formula_weight         712.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 93.308(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9059(19)
_cell_length_b                   8.5806(7)
_cell_length_c                   40.738(3)
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.32
_cell_volume                     7993.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6814
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            43492
_diffrn_reflns_theta_full        21.02
_diffrn_reflns_theta_max         21.02
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1376P)²+19.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2735
_reflns_number_gt                6218
_reflns_number_total             9695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517308f.txt
_cod_data_source_block           20005sot0927
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7113344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
S101 S 0.41372(7) 0.5253(2) 0.01600(4) 0.0487(5) Uani 1 1 d . . .
N101 N 0.1547(2) 0.7391(6) -0.02176(12) 0.0427(13) Uani 1 1 d U . .
H101 H 0.1495 0.7826 -0.0413 0.051 Uiso 1 1 calc R . .
N102 N 0.3090(2) 0.6448(6) -0.01763(11) 0.0381(12) Uani 1 1 d U . .
H102 H 0.3131 0.6041 0.0022 0.046 Uiso 1 1 calc R . .
N103 N 0.3575(2) 0.6637(6) -0.03645(11) 0.0373(12) Uani 1 1 d U . .
N104 N 0.4572(2) 0.6413(6) -0.03798(11) 0.0391(12) Uani 1 1 d U . .
H104 H 0.4894 0.6104 -0.0271 0.047 Uiso 1 1 calc R . .
N105 N 0.5051(3) 0.9050(10) -0.15852(16) 0.083(2) Uani 1 1 d U . .
O101 O 0.24851(16) 0.7395(5) -0.05873(10) 0.0399(10) Uani 1 1 d U . .
O102 O 0.4640(2) 0.9472(11) -0.17699(15) 0.123(3) Uani 1 1 d U . .
O103 O 0.5561(2) 0.9259(9) -0.16427(14) 0.102(2) Uani 1 1 d U . .
C101 C 0.0514(3) 0.7782(10) -0.00914(16) 0.0563(19) Uani 1 1 d U . .
H10A H 0.0316 0.7091 -0.0254 0.085 Uiso 1 1 calc R . .
H10B H 0.0538 0.8834 -0.0183 0.085 Uiso 1 1 calc R . .
H10C H 0.0292 0.7814 0.0107 0.085 Uiso 1 1 calc R . .
C102 C 0.1118(3) 0.7183(8) -0.00060(15) 0.0438(15) Uani 1 1 d U . .
C103 C 0.1361(3) 0.6445(8) 0.02706(15) 0.0469(16) Uani 1 1 d U . .
C104 C 0.1969(3) 0.6223(8) 0.02230(14) 0.0443(15) Uani 1 1 d U . .
C105 C 0.2070(2) 0.6835(8) -0.00881(14) 0.0401(14) Uani 1 1 d U . .
C106 C 0.2560(3) 0.6894(7) -0.03011(15) 0.0378(14) Uani 1 1 d U . .
C107 C 0.4057(3) 0.6155(7) -0.02166(14) 0.0344(14) Uani 1 1 d U . .
C108 C 0.4658(3) 0.7064(7) -0.06797(14) 0.0383(14) Uani 1 1 d U . .
C109 C 0.4210(3) 0.7528(7) -0.09046(15) 0.0412(15) Uani 1 1 d U . .
H109 H 0.3813 0.7411 -0.0853 0.049 Uiso 1 1 calc R . .
C110 C 0.4343(3) 0.8151(8) -0.11996(16) 0.0498(17) Uani 1 1 d U . .
H110 H 0.4037 0.8450 -0.1354 0.060 Uiso 1 1 calc R . .
C111 C 0.4916(3) 0.8348(9) -0.12737(16) 0.0555(17) Uani 1 1 d U . .
C112 C 0.5368(3) 0.7891(9) -0.10590(16) 0.0534(17) Uani 1 1 d U . .
H112 H 0.5762 0.8016 -0.1114 0.064 Uiso 1 1 calc R . .
C113 C 0.5240(3) 0.7251(8) -0.07622(15) 0.0439(15) Uani 1 1 d U . .
H113 H 0.5548 0.6932 -0.0611 0.053 Uiso 1 1 calc R . .
C114 C 0.1048(3) 0.5989(9) 0.05642(15) 0.0478(16) Uani 1 1 d U . .
C115 C 0.0498(3) 0.5311(9) 0.05295(17) 0.0569(18) Uani 1 1 d U . .
H115 H 0.0329 0.5112 0.0315 0.068 Uiso 1 1 calc R . .
C116 C 0.0191(3) 0.4919(10) 0.07994(18) 0.065(2) Uani 1 1 d U . .
H116 H -0.0191 0.4491 0.0769 0.078 Uiso 1 1 calc R . .
C117 C 0.0435(3) 0.5146(10) 0.11148(18) 0.0643(19) Uani 1 1 d U . .
H117 H 0.0228 0.4850 0.1301 0.077 Uiso 1 1 calc R . .
C118 C 0.0981(3) 0.5807(9) 0.11542(17) 0.0578(18) Uani 1 1 d U . .
H118 H 0.1152 0.5978 0.1369 0.069 Uiso 1 1 calc R . .
C119 C 0.1286(3) 0.6231(9) 0.08800(15) 0.0516(17) Uani 1 1 d U . .
H119 H 0.1662 0.6692 0.0911 0.062 Uiso 1 1 calc R . .
C120 C 0.2385(3) 0.5417(10) 0.04591(16) 0.0565(17) Uani 1 1 d U . .
C121 C 0.2308(4) 0.3833(11) 0.0522(2) 0.078(2) Uani 1 1 d U . .
H121 H 0.2017 0.3271 0.0396 0.094 Uiso 1 1 calc R . .
C122 C 0.2644(5) 0.3061(15) 0.0764(2) 0.100(3) Uani 1 1 d U . .
H122 H 0.2576 0.1993 0.0810 0.120 Uiso 1 1 calc R . .
C123 C 0.3064(5) 0.3845(16) 0.0930(2) 0.100(3) Uani 1 1 d U . .
H123 H 0.3293 0.3303 0.1095 0.119 Uiso 1 1 calc R . .
C124 C 0.3189(4) 0.5396(14) 0.08797(19) 0.084(2) Uani 1 1 d U . .
H124 H 0.3496 0.5913 0.1003 0.101 Uiso 1 1 calc R . .
C125 C 0.2830(3) 0.6188(12) 0.06311(17) 0.072(2) Uani 1 1 d U . .
H125 H 0.2901 0.7255 0.0586 0.086 Uiso 1 1 calc R . .
S201 S -0.09790(7) 0.1421(2) 0.09406(4) 0.0523(5) Uani 1 1 d . . .
N201 N 0.0705(2) 0.1367(6) 0.22246(12) 0.0431(13) Uani 1 1 d U . .
H201 H 0.0533 0.1568 0.2407 0.052 Uiso 1 1 calc R . .
N202 N -0.0441(2) 0.2065(6) 0.15900(12) 0.0396(12) Uani 1 1 d U . .
H202 H -0.0260 0.1769 0.1416 0.047 Uiso 1 1 calc R . .
N203 N -0.1005(2) 0.2648(6) 0.15552(12) 0.0411(13) Uani 1 1 d U . .
N204 N -0.1830(2) 0.2968(6) 0.12115(12) 0.0382(12) Uani 1 1 d U . .
H204 H -0.1966 0.2945 0.1005 0.046 Uiso 1 1 calc R . .
O201 O -0.04176(18) 0.2345(5) 0.21423(10) 0.0447(11) Uani 1 1 d U . .
O22A O -0.3463(5) 0.4851(16) 0.2332(2) 0.0986(14) Uani 0.50 1 d PDU A 1
O23A O -0.3942(4) 0.5834(16) 0.1893(3) 0.0986(14) Uani 0.50 1 d PDU A 1
N25A N -0.3523(4) 0.5129(9) 0.2031(3) 0.0986(14) Uani 0.50 1 d PDU A 1
C21A C -0.3072(3) 0.4599(10) 0.18206(16) 0.0774(17) Uani 0.50 1 d PDU A 1
O22B O -0.3347(5) 0.5774(16) 0.2292(2) 0.0986(14) Uani 0.50 1 d PDU A 2
O23B O -0.4044(4) 0.4906(16) 0.1937(3) 0.0986(14) Uani 0.50 1 d PDU A 2
N25B N -0.3525(4) 0.5127(9) 0.2030(2) 0.0986(14) Uani 0.50 1 d PDU A 2
C21B C -0.3072(3) 0.4599(10) 0.18206(16) 0.0774(17) Uani 0.50 1 d PDU A 2
C201 C 0.1662(3) 0.0799(9) 0.25136(16) 0.0543(19) Uani 1 1 d U . .
H20A H 0.1913 0.1720 0.2542 0.081 Uiso 1 1 calc R . .
H20B H 0.1906 -0.0131 0.2494 0.081 Uiso 1 1 calc R . .
H20C H 0.1423 0.0690 0.2704 0.081 Uiso 1 1 calc R . .
C202 C 0.1273(3) 0.0977(8) 0.22097(16) 0.0481(16) Uani 1 1 d U . .
C203 C 0.1386(3) 0.0739(8) 0.18812(15) 0.0458(15) Uani 1 1 d U . .
C204 C 0.0844(3) 0.0977(8) 0.16953(15) 0.0452(15) Uani 1 1 d U . .
C205 C 0.0434(3) 0.1407(8) 0.19157(15) 0.0424(15) Uani 1 1 d U . .
C206 C -0.0174(3) 0.1955(8) 0.18871(15) 0.0395(15) Uani 1 1 d U . .
C207 C -0.1260(3) 0.2397(7) 0.12640(14) 0.0373(14) Uani 1 1 d U . .
C208 C -0.2210(3) 0.3553(7) 0.14255(14) 0.0367(14) Uani 1 1 d U . .
C209 C -0.2079(3) 0.3789(8) 0.17634(15) 0.0491(16) Uani 1 1 d U A .
H209 H -0.1696 0.3597 0.1856 0.059 Uiso 1 1 calc R . .
C210 C -0.2513(3) 0.4304(10) 0.19592(18) 0.070(2) Uani 1 1 d U . .
H210 H -0.2430 0.4456 0.2188 0.084 Uiso 1 1 calc R A 1
C212 C -0.3201(3) 0.4424(9) 0.14938(16) 0.0575(18) Uani 1 1 d U . .
H212 H -0.3581 0.4668 0.1403 0.069 Uiso 1 1 calc R A 1
C213 C -0.2782(3) 0.3895(7) 0.12957(15) 0.0407(15) Uani 1 1 d U A .
H213 H -0.2877 0.3756 0.1067 0.049 Uiso 1 1 calc R . .
C214 C 0.1956(3) 0.0337(9) 0.17497(16) 0.0508(16) Uani 1 1 d U . .
C215 C 0.2455(3) 0.1146(10) 0.18469(18) 0.065(2) Uani 1 1 d U . .
H215 H 0.2436 0.1954 0.2005 0.078 Uiso 1 1 calc R . .
C216 C 0.2991(3) 0.0791(12) 0.1715(2) 0.076(2) Uani 1 1 d U . .
H216 H 0.3334 0.1349 0.1785 0.091 Uiso 1 1 calc R . .
C217 C 0.3018(3) -0.0360(11) 0.14848(19) 0.073(2) Uani 1 1 d U . .
H217 H 0.3382 -0.0599 0.1395 0.087 Uiso 1 1 calc R . .
C218 C 0.2532(3) -0.1165(10) 0.13834(18) 0.0643(19) Uani 1 1 d U . .
H218 H 0.2555 -0.1965 0.1223 0.077 Uiso 1 1 calc R . .
C219 C 0.2000(3) -0.0820(9) 0.15131(17) 0.0559(18) Uani 1 1 d U . .
H219 H 0.1661 -0.1383 0.1439 0.067 Uiso 1 1 calc R . .
C220 C 0.0774(3) 0.0804(9) 0.13325(15) 0.0466(16) Uani 1 1 d U . .
C221 C 0.1089(3) 0.1723(10) 0.11290(17) 0.0614(19) Uani 1 1 d U . .
H221 H 0.1344 0.2505 0.1219 0.074 Uiso 1 1 calc R . .
C223 C 0.1032(4) 0.1497(11) 0.07891(19) 0.076(2) Uani 1 1 d U . .
H223 H 0.1239 0.2158 0.0649 0.091 Uiso 1 1 calc R . .
C224 C 0.0684(3) 0.0343(11) 0.06541(18) 0.066(2) Uani 1 1 d U . .
H224 H 0.0652 0.0195 0.0423 0.079 Uiso 1 1 calc R . .
C225 C 0.0382(3) -0.0591(10) 0.08541(17) 0.0586(18) Uani 1 1 d U . .
H225 H 0.0142 -0.1403 0.0762 0.070 Uiso 1 1 calc R . .
C226 C 0.0422(3) -0.0367(9) 0.11914(16) 0.0516(17) Uani 1 1 d U . .
H226 H 0.0205 -0.1020 0.1328 0.062 Uiso 1 1 calc R . .
N301 N 0.6932(2) 0.8318(6) 0.05981(12) 0.0599(15) Uani 1 1 d DU . .
C301 C 0.7416(3) 0.7263(8) 0.05162(19) 0.0609(19) Uani 1 1 d DU . .
H30A H 0.7281 0.6616 0.0326 0.073 Uiso 1 1 calc R . .
H30B H 0.7499 0.6552 0.0704 0.073 Uiso 1 1 calc R . .
C302 C 0.7985(2) 0.8054(9) 0.04353(19) 0.066(2) Uani 1 1 d DU . .
H30C H 0.8106 0.8794 0.0613 0.079 Uiso 1 1 calc R . .
H30D H 0.7924 0.8650 0.0228 0.079 Uiso 1 1 calc R . .
C303 C 0.8466(3) 0.6846(9) 0.03985(19) 0.071(2) Uani 1 1 d DU . .
H30E H 0.8332 0.6059 0.0233 0.085 Uiso 1 1 calc R . .
H30F H 0.8547 0.6305 0.0611 0.085 Uiso 1 1 calc R . .
C304 C 0.9029(3) 0.7616(12) 0.0291(2) 0.093(3) Uani 1 1 d DU . .
H30G H 0.8948 0.8158 0.0082 0.140 Uiso 1 1 calc R . .
H30H H 0.9327 0.6815 0.0264 0.140 Uiso 1 1 calc R . .
H30I H 0.9170 0.8366 0.0459 0.140 Uiso 1 1 calc R . .
C305 C 0.7101(4) 0.9277(8) 0.08935(14) 0.0637(19) Uani 1 1 d DU . .
H30J H 0.6779 1.0014 0.0931 0.076 Uiso 1 1 calc R . .
H30K H 0.7450 0.9901 0.0847 0.076 Uiso 1 1 calc R . .
C306 C 0.7236(4) 0.8350(8) 0.12103(14) 0.071(2) Uani 1 1 d DU . .
H30L H 0.6883 0.7771 0.1269 0.085 Uiso 1 1 calc R . .
H30M H 0.7549 0.7585 0.1175 0.085 Uiso 1 1 calc R . .
C307 C 0.7430(4) 0.9451(9) 0.14917(15) 0.080(2) Uani 1 1 d DU . .
H30N H 0.7810 0.9930 0.1445 0.095 Uiso 1 1 calc R . .
H30O H 0.7139 1.0297 0.1508 0.095 Uiso 1 1 calc R . .
C308 C 0.7490(5) 0.8572(13) 0.18159(18) 0.118(4) Uani 1 1 d DU . .
H30P H 0.7108 0.8160 0.1869 0.176 Uiso 1 1 calc R . .
H30Q H 0.7636 0.9281 0.1991 0.176 Uiso 1 1 calc R . .
H30R H 0.7766 0.7708 0.1797 0.176 Uiso 1 1 calc R . .
C309 C 0.6426(3) 0.7302(8) 0.0656(2) 0.069(2) Uani 1 1 d DU . .
H30S H 0.6560 0.6463 0.0809 0.083 Uiso 1 1 calc R . .
H30T H 0.6298 0.6803 0.0445 0.083 Uiso 1 1 calc R . .
C310 C 0.5896(3) 0.8092(9) 0.0795(2) 0.083(2) Uani 1 1 d DU . .
H31A H 0.5769 0.8978 0.0653 0.099 Uiso 1 1 calc R . .
H31B H 0.6004 0.8503 0.1017 0.099 Uiso 1 1 calc R . .
C311 C 0.5394(3) 0.6927(10) 0.0814(3) 0.091(3) Uani 1 1 d DU . .
H31C H 0.5537 0.5983 0.0932 0.110 Uiso 1 1 calc R . .
H31D H 0.5257 0.6614 0.0589 0.110 Uiso 1 1 calc R . .
C312 C 0.4882(3) 0.7620(13) 0.0990(3) 0.112(4) Uani 1 1 d DU . .
H31E H 0.4996 0.7757 0.1224 0.168 Uiso 1 1 calc R . .
H31F H 0.4546 0.6913 0.0967 0.168 Uiso 1 1 calc R . .
H31G H 0.4775 0.8632 0.0893 0.168 Uiso 1 1 calc R . .
C313 C 0.6786(4) 0.9447(8) 0.03304(16) 0.071(2) Uani 1 1 d DU . .
H31H H 0.7119 1.0177 0.0317 0.085 Uiso 1 1 calc R . .
H31I H 0.6444 1.0064 0.0391 0.085 Uiso 1 1 calc R . .
C314 C 0.6650(4) 0.8746(9) -0.00106(16) 0.079(2) Uani 1 1 d DU . .
H31J H 0.7019 0.8432 -0.0107 0.094 Uiso 1 1 calc R . .
H31K H 0.6405 0.7804 0.0009 0.094 Uiso 1 1 calc R . .
C315 C 0.6329(4) 0.9926(11) -0.0236(2) 0.094(3) Uani 1 1 d DU . .
H31L H 0.6335 0.9571 -0.0467 0.113 Uiso 1 1 calc R . .
H31M H 0.6530 1.0947 -0.0218 0.113 Uiso 1 1 calc R . .
C316 C 0.5691(4) 1.0104(13) -0.0140(3) 0.118(4) Uani 1 1 d DU . .
H31N H 0.5496 0.9089 -0.0154 0.177 Uiso 1 1 calc R . .
H31O H 0.5486 1.0839 -0.0290 0.177 Uiso 1 1 calc R . .
H31P H 0.5687 1.0499 0.0086 0.177 Uiso 1 1 calc R . .
N401 N 0.0000 0.6593(9) 0.2500 0.058(2) Uani 1 2 d SDU . .
C401 C 0.0223(3) 0.7620(8) 0.27731(14) 0.0593(18) Uani 1 1 d DU . .
H40A H -0.0099 0.8319 0.2832 0.071 Uiso 1 1 calc R . .
H40B H 0.0536 0.8284 0.2691 0.071 Uiso 1 1 calc R . .
C402 C 0.0464(3) 0.6808(8) 0.30865(14) 0.0625(19) Uani 1 1 d DU . .
H40C H 0.0135 0.6423 0.3212 0.075 Uiso 1 1 calc R . .
H40D H 0.0702 0.5898 0.3027 0.075 Uiso 1 1 calc R . .
C403 C 0.0838(3) 0.7919(9) 0.33012(14) 0.0605(19) Uani 1 1 d DU . .
H40E H 0.1183 0.8237 0.3182 0.073 Uiso 1 1 calc R . .
H40F H 0.0608 0.8868 0.3344 0.073 Uiso 1 1 calc R . .
C404 C 0.1044(3) 0.7183(10) 0.36281(15) 0.068(2) Uani 1 1 d DU . .
H40G H 0.0704 0.6831 0.3744 0.102 Uiso 1 1 calc R . .
H40H H 0.1263 0.7953 0.3763 0.102 Uiso 1 1 calc R . .
H40I H 0.1297 0.6290 0.3588 0.102 Uiso 1 1 calc R . .
C405 C -0.0464(3) 0.5547(8) 0.26117(17) 0.0593(18) Uani 1 1 d DU . .
H40J H -0.0302 0.4953 0.2804 0.071 Uiso 1 1 calc R . .
H40K H -0.0562 0.4785 0.2434 0.071 Uiso 1 1 calc R . .
C406 C -0.1031(3) 0.6326(9) 0.27056(19) 0.068(2) Uani 1 1 d DU . .
H40L H -0.1208 0.6899 0.2514 0.082 Uiso 1 1 calc R . .
H40M H -0.0944 0.7085 0.2885 0.082 Uiso 1 1 calc R . .
C407 C -0.1462(3) 0.5100(9) 0.2818(2) 0.076(2) Uani 1 1 d DU . .
H40N H -0.1522 0.4298 0.2645 0.091 Uiso 1 1 calc R . .
H40O H -0.1293 0.4579 0.3019 0.091 Uiso 1 1 calc R . .
C408 C -0.2053(3) 0.5809(12) 0.2892(3) 0.101(3) Uani 1 1 d DU . .
H40P H -0.2002 0.6529 0.3078 0.151 Uiso 1 1 calc R . .
H40Q H -0.2324 0.4976 0.2947 0.151 Uiso 1 1 calc R . .
H40R H -0.2213 0.6376 0.2698 0.151 Uiso 1 1 calc R . .
N51A N 0.5000 1.2142(13) -0.2500 0.107(2) Uani 0.50 2 d SPDU . 3
C51A C 0.5127(6) 1.3038(16) -0.21957(14) 0.1295(12) Uani 0.50 1 d PDU B 3
H51A H 0.4968 1.2454 -0.2011 0.155 Uiso 0.50 1 calc PR B 3
H51B H 0.4912 1.4039 -0.2215 0.155 Uiso 0.50 1 calc PR B 3
C52A C 0.5762(6) 1.339(3) -0.2108(4) 0.1295(12) Uani 0.50 1 d PDU B 3
H52A H 0.5891 1.4274 -0.2242 0.155 Uiso 0.50 1 calc PR B 3
H52B H 0.6004 1.2471 -0.2155 0.155 Uiso 0.50 1 calc PR B 3
C53A C 0.5842(10) 1.381(2) -0.1734(4) 0.1295(12) Uani 0.50 1 d PDU B 3
H53A H 0.5525 1.3347 -0.1611 0.155 Uiso 0.50 1 calc PR B 3
H53B H 0.6222 1.3417 -0.1639 0.155 Uiso 0.50 1 calc PR B 3
C54A C 0.5821(12) 1.561(2) -0.1713(5) 0.1295(12) Uani 0.50 1 d PDU B 3
H54A H 0.5874 1.5939 -0.1482 0.194 Uiso 0.50 1 calc PR B 3
H54B H 0.5442 1.5987 -0.1805 0.194 Uiso 0.50 1 calc PR B 3
H54C H 0.6135 1.6058 -0.1837 0.194 Uiso 0.50 1 calc PR B 3
C55A C 0.4490(3) 1.1009(15) -0.2438(4) 0.1295(12) Uani 0.50 1 d PDU C 3
H55A H 0.4476 1.0183 -0.2608 0.155 Uiso 0.50 1 calc PR C 3
H55B H 0.4563 1.0505 -0.2221 0.155 Uiso 0.50 1 calc PR C 3
C56A C 0.3918(4) 1.1823(18) -0.2446(6) 0.1295(12) Uani 0.50 1 d PDU C 3
H56A H 0.3913 1.2635 -0.2618 0.155 Uiso 0.50 1 calc PR C 3
H56B H 0.3880 1.2354 -0.2232 0.155 Uiso 0.50 1 calc PR C 3
C57A C 0.3398(5) 1.077(2) -0.2510(6) 0.1295(12) Uani 0.50 1 d PDU C 3
H57A H 0.3314 1.0666 -0.2750 0.155 Uiso 0.50 1 calc PR C 3
H57B H 0.3051 1.1233 -0.2414 0.155 Uiso 0.50 1 calc PR C 3
C58A C 0.3519(12) 0.918(2) -0.2361(8) 0.1295(12) Uani 0.50 1 d PDU C 3
H58A H 0.3149 0.8621 -0.2342 0.194 Uiso 0.50 1 calc PR C 3
H58B H 0.3716 0.9298 -0.2143 0.194 Uiso 0.50 1 calc PR C 3
H58C H 0.3770 0.8584 -0.2503 0.194 Uiso 0.50 1 calc PR C 3
N51B N 0.5000 1.2142(13) -0.2500 0.107(2) Uani 0.50 2 d SPDU . 4
C51B C 0.5163(10) 1.3619(18) -0.2329(4) 0.1295(12) Uani 0.50 1 d PDU D 4
H51C H 0.4831 1.4359 -0.2342 0.155 Uiso 0.50 1 calc PR D 4
H51D H 0.5500 1.4111 -0.2430 0.155 Uiso 0.50 1 calc PR D 4
C52B C 0.5323(10) 1.319(2) -0.1975(4) 0.1295(12) Uani 0.50 1 d PDU D 4
H52C H 0.5626 1.2367 -0.1967 0.155 Uiso 0.50 1 calc PR D 4
H52D H 0.4974 1.2779 -0.1871 0.155 Uiso 0.50 1 calc PR D 4
C53B C 0.5562(8) 1.466(3) -0.1777(5) 0.1295(12) Uani 0.50 1 d PDU D 4
H53C H 0.5397 1.5633 -0.1876 0.155 Uiso 0.50 1 calc PR D 4
H53D H 0.5457 1.4607 -0.1545 0.155 Uiso 0.50 1 calc PR D 4
C54B C 0.6242(8) 1.462(3) -0.1801(6) 0.1295(12) Uani 0.50 1 d PDU D 4
H54D H 0.6418 1.5508 -0.1680 0.194 Uiso 0.50 1 calc PR D 4
H54E H 0.6337 1.4678 -0.2032 0.194 Uiso 0.50 1 calc PR D 4
H54F H 0.6397 1.3647 -0.1704 0.194 Uiso 0.50 1 calc PR D 4
C55B C 0.4393(7) 1.168(2) -0.2368(5) 0.1295(12) Uani 0.50 1 d PDU E 4
H55C H 0.4442 1.1436 -0.2131 0.155 Uiso 0.50 1 calc PR E 4
H55D H 0.4120 1.2573 -0.2396 0.155 Uiso 0.50 1 calc PR E 4
C56B C 0.4146(9) 1.033(2) -0.2545(5) 0.1295(12) Uani 0.50 1 d PDU E 4
H56C H 0.3761 1.0695 -0.2638 0.155 Uiso 0.50 1 calc PR E 4
H56D H 0.4392 1.0210 -0.2736 0.155 Uiso 0.50 1 calc PR E 4
C57B C 0.4043(9) 0.875(2) -0.2436(6) 0.1295(12) Uani 0.50 1 d PDU E 4
H57C H 0.4269 0.8572 -0.2225 0.155 Uiso 0.50 1 calc PR E 4
H57D H 0.4186 0.8012 -0.2599 0.155 Uiso 0.50 1 calc PR E 4
C58B C 0.3412(9) 0.843(3) -0.2390(7) 0.143(7) Uani 0.50 1 d PDU E 4
H58D H 0.3370 0.7380 -0.2299 0.214 Uiso 0.50 1 calc PR E 4
H58E H 0.3190 0.8499 -0.2603 0.214 Uiso 0.50 1 calc PR E 4
H58F H 0.3261 0.9196 -0.2238 0.214 Uiso 0.50 1 calc PR E 4
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
C102 N101 C105 111.1(5) . .
C106 N102 N103 119.3(5) . .
C107 N103 N102 113.1(5) . .
C108 N104 C107 131.0(5) . .
O103 N105 O102 123.4(6) . .
O103 N105 C111 118.9(6) . .
O102 N105 C111 117.7(6) . .
N101 C102 C103 107.9(5) . .
N101 C102 C101 120.1(6) . .
C103 C102 C101 132.0(6) . .
C102 C103 C104 107.4(5) . .
C102 C103 C114 126.2(6) . .
C104 C103 C114 126.4(6) . .
C105 C104 C103 106.5(5) . .
C105 C104 C120 128.8(6) . .
C103 C104 C120 124.6(6) . .
N101 C105 C104 107.0(5) . .
N101 C105 C106 116.5(5) . .
C104 C105 C106 136.3(6) . .
O101 C106 N102 121.7(5) . .
O101 C106 C105 120.0(5) . .
N102 C106 C105 118.3(5) . .
N103 C107 N104 116.5(5) . .
N103 C107 S101 127.1(4) . .
N104 C107 S101 116.4(4) . .
N104 C108 C109 124.4(5) . .
N104 C108 C113 116.7(5) . .
C109 C108 C113 118.9(6) . .
C110 C109 C108 119.9(6) . .
C109 C110 C111 120.3(6) . .
C112 C111 C110 121.3(6) . .
C112 C111 N105 119.0(6) . .
C110 C111 N105 119.7(6) . .
C111 C112 C113 118.9(6) . .
C112 C113 C108 120.7(6) . .
C119 C114 C115 117.7(6) . .
C119 C114 C103 121.9(6) . .
C115 C114 C103 120.4(6) . .
C116 C115 C114 121.5(7) . .
C115 C116 C117 120.5(7) . .
C118 C117 C116 118.8(7) . .
C117 C118 C119 120.5(7) . .
C114 C119 C118 121.0(7) . .
C125 C120 C121 118.2(8) . .
C125 C120 C104 122.4(8) . .
C121 C120 C104 119.3(7) . .
C122 C121 C120 121.7(10) . .
C123 C122 C121 118.5(12) . .
C122 C123 C124 124.3(10) . .
C123 C124 C125 116.5(10) . .
C120 C125 C124 120.6(9) . .
C202 N201 C205 110.6(5) . .
C206 N202 N203 119.7(5) . .
C207 N203 N202 113.5(5) . .
C208 N204 C207 131.0(5) . .
O23A N25A O22A 125.2(9) . .
O23A N25A C21A 116.2(8) . .
O22A N25A C21A 118.6(8) . .
C212 C21A C210 121.4(5) . .
C212 C21A N25A 119.5(7) . .
C210 C21A N25A 119.1(7) . .
O23B N25B O22B 126.0(9) . .
N201 C202 C203 108.2(5) . .
N201 C202 C201 121.3(6) . .
C203 C202 C201 130.4(6) . .
C202 C203 C204 106.5(5) . .
C202 C203 C214 126.7(6) . .
C204 C203 C214 126.8(6) . .
C205 C204 C203 107.1(5) . .
C205 C204 C220 129.4(6) . .
C203 C204 C220 123.5(6) . .
N201 C205 C204 107.5(5) . .
N201 C205 C206 117.3(5) . .
C204 C205 C206 135.1(6) . .
O201 C206 N202 122.4(6) . .
O201 C206 C205 119.0(5) . .
N202 C206 C205 118.6(5) . .
N203 C207 N204 116.4(5) . .
N203 C207 S201 127.4(5) . .
N204 C207 S201 116.2(4) . .
N204 C208 C209 124.7(5) . .
N204 C208 C213 116.7(5) . .
C209 C208 C213 118.5(5) . .
C210 C209 C208 119.3(6) . .
C209 C210 C21A 120.0(6) . .
C21A C212 C213 119.8(6) . .
C212 C213 C208 121.0(6) . .
C215 C214 C219 117.9(6) . .
C215 C214 C203 120.9(7) . .
C219 C214 C203 121.1(6) . .
C214 C215 C216 120.7(8) . .
C217 C216 C215 119.7(8) . .
C218 C217 C216 120.6(7) . .
C217 C218 C219 120.0(8) . .
C218 C219 C214 121.1(7) . .
C221 C220 C226 118.4(6) . .
C221 C220 C204 120.8(6) . .
C226 C220 C204 120.6(6) . .
C220 C221 C223 119.7(8) . .
C224 C223 C221 121.2(8) . .
C225 C224 C223 119.4(7) . .
C224 C225 C226 120.4(8) . .
C225 C226 C220 120.9(7) . .
C309 N301 C313 110.9(5) . .
C309 N301 C301 106.2(5) . .
C313 N301 C301 111.9(5) . .
C309 N301 C305 111.4(5) . .
C313 N301 C305 105.7(5) . .
C301 N301 C305 110.8(5) . .
N301 C301 C302 115.9(5) . .
C301 C302 C303 110.5(6) . .
C302 C303 C304 111.0(6) . .
N301 C305 C306 115.1(5) . .
C307 C306 C305 110.3(5) . .
C308 C307 C306 110.6(6) . .
N301 C309 C310 116.4(5) . .
C309 C310 C311 110.2(6) . .
C310 C311 C312 111.7(6) . .
N301 C313 C314 115.9(5) . .
C315 C314 C313 110.6(6) . .
C314 C315 C316 110.1(7) . .
C405 N401 C405 105.5(7) . 2
C405 N401 C401 110.5(4) . .
C405 N401 C401 111.5(4) 2 .
C405 N401 C401 111.5(4) . 2
C405 N401 C401 110.5(4) 2 2
C401 N401 C401 107.3(7) . 2
N401 C401 C402 116.5(5) . .
C403 C402 C401 110.9(5) . .
C404 C403 C402 112.2(6) . .
N401 C405 C406 116.5(5) . .
C405 C406 C407 110.3(6) . .
C408 C407 C406 112.3(6) . .
C51A N51A C51A 117.1(10) . 2_654
C51A N51A C55A 107.6(5) . .
C51A N51A C55A 110.5(4) 2_654 .
C51A N51A C55A 110.5(4) . 2_654
C51A N51A C55A 107.6(5) 2_654 2_654
C55A N51A C55A 102.4(8) . 2_654
N51A C51A C52A 116.4(8) . .
C51A C52A C53A 109.5(9) . .
C54A C53A C52A 106.4(9) . .
C56A C55A N51A 111.9(8) . .
C55A C56A C57A 114.2(9) . .
C56A C57A C58A 110.3(9) . .
C51B C52B C53B 110.5(14) . .
C54B C53B C52B 105.4(14) . .
C57B C56B C55B 130.8(18) . .
C56B C57B C58B 112.9(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S101 C107 1.719(6) .
N101 C102 1.355(7) .
N101 C105 1.368(8) .
N102 C106 1.344(7) .
N102 N103 1.395(6) .
N103 C107 1.296(7) .
N104 C108 1.368(7) .
N104 C107 1.404(7) .
N105 O103 1.218(7) .
N105 O102 1.226(8) .
N105 C111 1.454(9) .
O101 C106 1.245(7) .
C101 C102 1.498(9) .
C102 C103 1.381(9) .
C103 C104 1.432(9) .
C103 C114 1.482(9) .
C104 C105 1.403(9) .
C104 C120 1.485(9) .
C105 C106 1.458(8) .
C108 C109 1.393(8) .
C108 C113 1.402(8) .
C109 C110 1.366(9) .
C110 C111 1.375(9) .
C111 C112 1.372(9) .
C112 C113 1.375(9) .
C114 C119 1.383(9) .
C114 C115 1.387(9) .
C115 C116 1.381(10) .
C116 C117 1.385(10) .
C117 C118 1.374(10) .
C118 C119 1.400(9) .
C120 C125 1.372(11) .
C120 C121 1.397(12) .
C121 C122 1.384(12) .
C122 C123 1.326(15) .
C123 C124 1.379(15) .
C124 C125 1.438(11) .
S201 C207 1.717(6) .
N201 C202 1.348(8) .
N201 C205 1.371(8) .
N202 C206 1.327(7) .
N202 N203 1.385(7) .
N203 C207 1.309(7) .
N204 C208 1.364(7) .
N204 C207 1.399(7) .
O201 C206 1.253(7) .
O22A N25A 1.246(9) .
O23A N25A 1.243(9) .
N25A C21A 1.454(9) .
C21A C212 1.355(9) .
C21A C210 1.392(10) .
O22B N25B 1.251(9) .
O23B N25B 1.241(9) .
C201 C202 1.491(9) .
C202 C203 1.392(9) .
C203 C204 1.431(9) .
C203 C214 1.482(9) .
C204 C205 1.385(9) .
C204 C220 1.485(9) .
C205 C206 1.470(9) .
C208 C209 1.407(8) .
C208 C213 1.415(8) .
C209 C210 1.382(9) .
C212 C213 1.365(9) .
C214 C215 1.375(10) .
C214 C219 1.391(10) .
C215 C216 1.403(10) .
C216 C217 1.365(12) .
C217 C218 1.355(11) .
C218 C219 1.387(9) .
C220 C221 1.377(10) .
C220 C226 1.393(10) .
C221 C223 1.397(10) .
C223 C224 1.368(12) .
C224 C225 1.360(11) .
C225 C226 1.385(9) .
N301 C309 1.480(7) .
N301 C313 1.482(7) .
N301 C301 1.484(7) .
N301 C305 1.490(7) .
C301 C302 1.522(7) .
C302 C303 1.526(7) .
C303 C304 1.534(8) .
C305 C306 1.532(7) .
C306 C307 1.531(7) .
C307 C308 1.520(8) .
C309 C310 1.528(7) .
C310 C311 1.529(8) .
C311 C312 1.531(8) .
C313 C314 1.529(7) .
C314 C315 1.527(8) .
C315 C316 1.543(9) .
N401 C405 1.483(7) .
N401 C405 1.483(7) 2
N401 C401 1.487(6) .
N401 C401 1.487(6) 2
C401 C402 1.529(7) .
C402 C403 1.524(7) .
C403 C404 1.524(7) .
C405 C406 1.529(7) .
C406 C407 1.532(7) .
C407 C408 1.529(8) .
N51A C51A 1.473(6) .
N51A C51A 1.473(6) 2_654
N51A C55A 1.552(7) .
N51A C55A 1.552(7) 2_654
C51A C52A 1.509(9) .
C52A C53A 1.569(10) .
C53A C54A 1.549(10) .
C55A C56A 1.483(9) .
C56A C57A 1.506(9) .
C57A C58A 1.515(10) .
C51B C52B 1.514(13) .
C52B C53B 1.578(14) .
C53B C54B 1.567(13) .
C55B C56B 1.459(12) .
C56B C57B 1.453(13) .
C57B C58B 1.494(14) .
