#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110329.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_7110329
loop_
_publ_author_name
'Kovalchuk, Anton'
'Bricks, Julia L.'
'Reck, G�nter'
'Rurack, Knut'
'Schulz, Burkhard'
'Szumna, Agnieszka'
'Wei�hoff, Hardy'
_publ_section_title
;
 A charge transfer-type fluorescent molecular sensor that ?lights up? in
 the visible upon hydrogen bond-assisted complexation of anionsElectronic
 Supplementary Information (ESI) available: details on synthesis, X-ray
 structure analysis, NMR and competition studies. See
 http://www.rsc.org/suppdata/cc/b4/b405207b/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1946
_journal_page_last               1947
_journal_paper_doi               10.1039/b405207b
_journal_year                    2004
_chemical_formula_moiety         'C41 H35 N7 O2 S2 x C2 H6 O S x 2.5(C4 H8 O)'
_chemical_formula_sum            'C53 H61 N7 O5.5 S3'
_chemical_formula_weight         980.27
_chemical_name_common
;
N,N'-bis(4-((E)-2-(6-(dimethylamino)-1,3-benzothiazol-2-yl)
vinyl)phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide
tetrahydrofuran?
;
_chemical_name_systematic
;
N,N'-bis(4-{(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]
vinyl}phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide
tetrahydrofuran?
;
_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
_cell_angle_alpha                99.094(14)
_cell_angle_beta                 97.226(14)
_cell_angle_gamma                107.448(17)
_cell_formula_units_Z            2
_cell_length_a                   8.5978(16)
_cell_length_b                   12.400(2)
_cell_length_c                   26.453(4)
_cell_measurement_reflns_used    45217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.7
_cell_volume                     2611.4(8)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'KUMA CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'CELLGRAF (Reck, Walther, Kretschmer)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1024
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KM4CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.1422
_diffrn_reflns_av_sigmaI/netI    0.2466
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30482
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_interval_count '50 frame'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2976
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1097P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.3387
_reflns_number_gt                1624
_reflns_number_total             7217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405207bsup1.cif
_cod_data_source_block           dmsorev
_cod_original_cell_volume        2611.3(8)
_cod_original_formula_sum        'C53 H61 N7 O5.50 S3'
_cod_database_code               7110329
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0504(5) 0.2948(3) 0.17852(12) 0.0565(14) Uani 1 1 d D . .
C2 C -0.1312(4) 0.3300(4) 0.14315(16) 0.0550(18) Uani 1 1 d D . .
C3 C -0.3014(5) 0.3016(4) 0.13222(18) 0.075(2) Uani 1 1 d D . .
H3 H -0.3514 0.3302 0.1066 0.090 Uiso 1 1 calc R . .
C4 C -0.3958(6) 0.2309(4) 0.15945(15) 0.090(2) Uani 1 1 d D . .
H4 H -0.5108 0.2108 0.1531 0.107 Uiso 1 1 calc R . .
C5 C -0.0270(5) 0.4059(4) 0.11231(15) 0.068(2) Uani 1 1 d D . .
N6 N 0.1391(4) 0.4230(3) 0.12264(13) 0.0621(15) Uani 1 1 d D . .
H6 H 0.1742 0.3926 0.1469 0.074 Uiso 1 1 calc R . .
O7 O -0.1022(4) 0.4440(3) 0.07859(14) 0.1009(16) Uani 1 1 d D . .
C8 C 0.2592(4) 0.4868(3) 0.09673(15) 0.0656(19) Uani 1 1 d D . .
C9 C 0.4174(4) 0.4863(4) 0.11189(18) 0.071(2) Uani 1 1 d D . .
H9 H 0.4385 0.4447 0.1367 0.086 Uiso 1 1 calc R . .
C10 C 0.5445(5) 0.5470(3) 0.09054(15) 0.070(2) Uani 1 1 d D . .
H10 H 0.6521 0.5480 0.1014 0.084 Uiso 1 1 calc R . .
C11 C 0.5123(4) 0.6069(3) 0.05273(15) 0.0540(18) Uani 1 1 d D . .
C12 C 0.3515(4) 0.6048(4) 0.03778(18) 0.077(2) Uani 1 1 d D . .
H12 H 0.3287 0.6444 0.0122 0.092 Uiso 1 1 calc R . .
C13 C 0.2250(6) 0.5458(4) 0.05970(16) 0.073(2) Uani 1 1 d D . .
H13 H 0.1174 0.5459 0.0496 0.088 Uiso 1 1 calc R . .
C14 C 0.6612(6) 0.6729(4) 0.03156(16) 0.072(2) Uani 1 1 d D . .
H14 H 0.7662 0.6730 0.0454 0.086 Uiso 1 1 calc R . .
C15 C 0.6456(5) 0.7296(4) -0.00557(17) 0.082(2) Uani 1 1 d D . .
H15 H 0.5404 0.7315 -0.0178 0.098 Uiso 1 1 calc R . .
C16 C 0.7906(4) 0.7934(4) -0.03016(16) 0.0578(19) Uani 1 1 d D . .
S17 S 0.9953(2) 0.81305(13) -0.00335(6) 0.0817(6) Uani 1 1 d D . .
C18 C 1.0576(4) 0.8912(3) -0.05081(15) 0.0589(18) Uani 1 1 d D . .
C19 C 0.9153(5) 0.8941(4) -0.08154(16) 0.070(2) Uani 1 1 d D . .
N20 N 0.7638(5) 0.8429(3) -0.06833(16) 0.0812(18) Uani 1 1 d D . .
C21 C 1.2157(5) 0.9447(4) -0.05974(17) 0.068(2) Uani 1 1 d D . .
H21 H 1.3085 0.9416 -0.0386 0.082 Uiso 1 1 calc R . .
C22 C 1.2334(4) 1.0019(4) -0.09982(16) 0.0648(19) Uani 1 1 d D . .
C23 C 1.0893(5) 1.0053(4) -0.12951(18) 0.073(2) Uani 1 1 d D . .
H23 H 1.1017 1.0456 -0.1563 0.087 Uiso 1 1 calc R . .
C24 C 0.9318(5) 0.9541(4) -0.12228(17) 0.069(2) Uani 1 1 d D . .
H24 H 0.8399 0.9588 -0.1434 0.083 Uiso 1 1 calc R . .
N25 N 1.3855(4) 1.0567(3) -0.10939(13) 0.0839(18) Uani 1 1 d D . .
C26 C 1.5339(5) 1.0579(5) -0.0754(2) 0.106(3) Uani 1 1 d D . .
H26A H 1.5569 1.1162 -0.0443 0.159 Uiso 1 1 calc R . .
H26B H 1.6263 1.0747 -0.0931 0.159 Uiso 1 1 calc R . .
H26C H 1.5159 0.9838 -0.0663 0.159 Uiso 1 1 calc R . .
C27 C 1.4040(7) 1.1236(4) -0.15075(19) 0.114(3) Uani 1 1 d D . .
H27A H 1.3354 1.0764 -0.1828 0.171 Uiso 1 1 calc R . .
H27B H 1.5178 1.1477 -0.1549 0.171 Uiso 1 1 calc R . .
H27C H 1.3709 1.1904 -0.1414 0.171 Uiso 1 1 calc R . .
C2' C -0.1440(5) 0.2264(4) 0.20415(17) 0.0713(17) Uiso 1 1 d D . .
C3' C -0.3154(5) 0.1909(4) 0.19644(19) 0.074(2) Uani 1 1 d D . .
H3' H -0.3739 0.1416 0.2157 0.089 Uiso 1 1 calc R . .
C5' C -0.0559(5) 0.1855(4) 0.24627(17) 0.0763(18) Uiso 1 1 d D . .
N6' N 0.1120(4) 0.2247(3) 0.25502(14) 0.0707(16) Uani 1 1 d D . .
H6' H 0.1558 0.2672 0.2344 0.085 Uiso 1 1 calc R . .
O7' O -0.1337(5) 0.1199(3) 0.27314(15) 0.1086(17) Uani 1 1 d D . .
C8' C 0.2256(4) 0.2055(4) 0.29330(13) 0.072(2) Uani 1 1 d D . .
C9' C 0.1873(5) 0.1828(4) 0.34044(14) 0.080(2) Uani 1 1 d D . .
H9' H 0.0817 0.1742 0.3477 0.096 Uiso 1 1 calc R . .
C10' C 0.3092(5) 0.1732(5) 0.3762(2) 0.113(3) Uani 1 1 d D . .
H10' H 0.2861 0.1606 0.4086 0.136 Uiso 1 1 calc R . .
C11' C 0.4665(5) 0.1818(5) 0.36580(14) 0.100(2) Uani 1 1 d D . .
C12' C 0.4980(6) 0.2006(4) 0.31725(15) 0.091(2) Uani 1 1 d D . .
H12' H 0.6020 0.2063 0.3092 0.109 Uiso 1 1 calc R . .
C13' C 0.3776(5) 0.2109(4) 0.28096(18) 0.073(2) Uani 1 1 d D . .
H13' H 0.3989 0.2215 0.2482 0.087 Uiso 1 1 calc R . .
C14' C 0.6200(8) 0.1770(4) 0.40149(17) 0.146(4) Uani 1 1 d D . .
H14' H 0.7241 0.1972 0.3922 0.175 Uiso 1 1 calc R . .
C15' C 0.5991(7) 0.1448(5) 0.4435(2) 0.154(4) Uani 1 1 d D . .
H15' H 0.4973 0.1230 0.4542 0.184 Uiso 1 1 calc R . .
C16' C 0.7644(6) 0.1457(6) 0.4753(2) 0.139(3) Uiso 1 1 d D . .
S17' S 0.9714(3) 0.19187(19) 0.46721(7) 0.1473(10) Uani 1 1 d D . .
C18' C 1.0258(5) 0.1531(4) 0.52549(16) 0.090(2) Uani 1 1 d D . .
C19' C 0.8883(6) 0.1093(5) 0.5484(2) 0.143(4) Uani 1 1 d D . .
N20' N 0.7451(5) 0.1053(4) 0.51670(19) 0.124(3) Uani 1 1 d D . .
C21' C 1.1875(6) 0.1670(5) 0.54869(19) 0.123(3) Uani 1 1 d D . .
H21' H 1.2774 0.1981 0.5332 0.147 Uiso 1 1 calc R . .
C22' C 1.2087(5) 0.1331(5) 0.59513(19) 0.105(3) Uani 1 1 d D . .
C23' C 1.0727(6) 0.0831(6) 0.6177(3) 0.172(4) Uani 1 1 d D . .
H23' H 1.0901 0.0557 0.6480 0.206 Uiso 1 1 calc RD . .
C24' C 0.9167(8) 0.0739(6) 0.5963(2) 0.201(5) Uani 1 1 d D . .
H24' H 0.8286 0.0445 0.6128 0.242 Uiso 1 1 calc R . .
N25' N 1.3461(4) 0.1338(4) 0.62690(14) 0.121(2) Uani 1 1 d D . .
C26' C 1.4947(6) 0.1630(7) 0.6035(3) 0.158(4) Uani 1 1 d D . .
H26D H 1.4755 0.1105 0.5708 0.237 Uiso 1 1 calc R . .
H26E H 1.5862 0.1571 0.6265 0.237 Uiso 1 1 calc R . .
H26F H 1.5200 0.2405 0.5979 0.237 Uiso 1 1 calc R . .
C27' C 1.3449(11) 0.0761(5) 0.6712(2) 0.177(4) Uani 1 1 d D . .
H27D H 1.3018 0.1137 0.6979 0.266 Uiso 1 1 calc RD . .
H27E H 1.4560 0.0800 0.6846 0.266 Uiso 1 1 calc R . .
H27F H 1.2763 -0.0034 0.6599 0.266 Uiso 1 1 calc RD . .
O28A O 0.3555(6) 0.4110(3) 0.22093(14) 0.0845(15) Uiso 0.618(3) 1 d PD A 1
S29A S 0.5043(4) 0.4904(2) 0.25482(10) 0.1259(11) Uiso 0.618(3) 1 d PD A 1
C30A C 0.4685(11) 0.5293(8) 0.32093(17) 0.156(4) Uiso 0.618(3) 1 d PD A 1
H30A H 0.4120 0.4605 0.3322 0.235 Uiso 0.618(3) 1 calc PR A 1
H30B H 0.4018 0.5791 0.3213 0.235 Uiso 0.618(3) 1 calc PR A 1
H30C H 0.5729 0.5687 0.3440 0.235 Uiso 0.618(3) 1 calc PR A 1
C31A C 0.5384(13) 0.6371(3) 0.2428(4) 0.157(5) Uiso 0.618(3) 1 d PD A 1
H31A H 0.4355 0.6532 0.2401 0.236 Uiso 0.618(3) 1 calc PR A 1
H31B H 0.5798 0.6426 0.2109 0.236 Uiso 0.618(3) 1 calc PR A 1
H31C H 0.6177 0.6921 0.2711 0.236 Uiso 0.618(3) 1 calc PR A 1
O28B O 0.3163(7) 0.4330(5) 0.22667(18) 0.0845(15) Uiso 0.38 1 d PD A 2
S29B S 0.4179(5) 0.5381(4) 0.25904(15) 0.1259(11) Uiso 0.38 1 d PD A 2
C30B C 0.5162(12) 0.5202(10) 0.3213(2) 0.156(4) Uiso 0.38 1 d PD A 2
H30D H 0.4880 0.5655 0.3494 0.235 Uiso 0.382(3) 1 calc PR A 2
H30E H 0.6344 0.5454 0.3237 0.235 Uiso 0.382(3) 1 calc PR A 2
H30F H 0.4777 0.4402 0.3234 0.235 Uiso 0.382(3) 1 calc PR A 2
C31B C 0.6285(6) 0.5843(11) 0.2452(5) 0.157(5) Uiso 0.38 1 d PD A 2
H31D H 0.6822 0.5294 0.2525 0.236 Uiso 0.382(3) 1 calc PR A 2
H31E H 0.6901 0.6588 0.2666 0.236 Uiso 0.382(3) 1 calc PR A 2
H31F H 0.6235 0.5888 0.2091 0.236 Uiso 0.382(3) 1 calc PR A 2
O32A O 0.9332(2) 0.7730(3) 0.20535(12) 0.1262(17) Uiso 0.50 1 d PD B 3
C33A C 1.0249(3) 0.7325(2) 0.16873(11) 0.1262(17) Uiso 0.50 1 d PD B 3
C34A C 1.1990(2) 0.8141(4) 0.17939(10) 0.1262(17) Uiso 0.50 1 d PD B 3
C35A C 1.2216(2) 0.8855(3) 0.23279(12) 0.1262(17) Uiso 0.50 1 d PD B 3
C36A C 1.0500(3) 0.8692(3) 0.24331(12) 0.1262(17) Uiso 0.50 1 d PD B 3
O32B O 1.2639(2) 0.7961(3) 0.22959(12) 0.1262(17) Uiso 0.50 1 d PD C 4
C33B C 1.1644(3) 0.8385(2) 0.26303(11) 0.1262(17) Uiso 0.50 1 d PD C 4
C34B C 0.9928(2) 0.7526(4) 0.25149(11) 0.1262(17) Uiso 0.50 1 d PD C 4
C35B C 0.9787(2) 0.6772(3) 0.20019(13) 0.1262(17) Uiso 0.50 1 d PD C 4
C36B C 1.1492(3) 0.7077(3) 0.18769(11) 0.1262(17) Uiso 0.50 1 d PD C 4
O37A O 0.1302(4) 0.58927(19) 0.34820(8) 0.200(3) Uiso 0.50 1 d PD D 5
C38A C 0.0484(4) 0.64042(15) 0.38513(11) 0.200(3) Uiso 0.50 1 d PD D 5
C39A C 0.0000(3) 0.5642(2) 0.42280(9) 0.200(3) Uiso 0.50 1 d PD D 5
C40A C 0.0311(4) 0.45437(16) 0.40167(11) 0.200(3) Uiso 0.50 1 d PD D 5
C41A C 0.1564(3) 0.4907(2) 0.36706(13) 0.200(3) Uiso 0.50 1 d PD D 5
O37B O -0.1451(3) 0.4592(2) 0.37592(9) 0.200(3) Uiso 0.50 1 d PD E 6
C38B C -0.0547(4) 0.40307(16) 0.34436(11) 0.200(3) Uiso 0.50 1 d PD E 6
C39B C 0.0209(3) 0.4797(2) 0.30922(10) 0.200(3) Uiso 0.50 1 d PD E 6
C40B C -0.0753(4) 0.56276(19) 0.30825(9) 0.200(3) Uiso 0.50 1 d PD E 6
C41B C -0.1371(3) 0.5663(2) 0.35917(12) 0.200(3) Uiso 0.50 1 d PD E 6
O43 O 1.4664(3) 0.38839(17) 0.50825(11) 0.170(3) Uiso 0.50 1 d PD . 7
C44 C 1.5922(2) 0.4390(3) 0.47959(16) 0.170(3) Uiso 0.50 1 d PD . 7
C45 C 1.5350(5) 0.5202(3) 0.45069(12) 0.170(3) Uiso 0.50 1 d PD . 7
C46 C 1.4111(4) 0.5510(2) 0.4803(3) 0.170(3) Uiso 0.50 1 d PD . 7
C47 C 1.3472(3) 0.4495(3) 0.50585(15) 0.170(3) Uiso 0.50 1 d PD . 7
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
C2 N1 C2' 115.0(4) . .
N1 C2 C3 124.7(4) . .
N1 C2 C5 115.9(3) . .
C3 C2 C5 119.4(4) . .
C4 C3 C2 119.3(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.4 . .
C3 C4 C3' 117.7(5) . .
C3 C4 H4 121.1 . .
C3' C4 H4 121.2 . .
O7 C5 N6 126.8(4) . .
O7 C5 C2 117.2(4) . .
N6 C5 C2 115.9(4) . .
C5 N6 C8 125.5(4) . .
C5 N6 H6 117.2 . .
C8 N6 H6 117.2 . .
C13 C8 C9 120.9(4) . .
C13 C8 N6 124.3(3) . .
C9 C8 N6 114.8(4) . .
C10 C9 C8 120.2(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 119.9(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 118.7(4) . .
C12 C11 C14 125.0(4) . .
C10 C11 C14 116.3(3) . .
C13 C12 C11 121.4(4) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C8 C13 C12 118.9(4) . .
C8 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C15 C14 C11 121.9(4) . .
C15 C14 H14 119.1 . .
C11 C14 H14 119.1 . .
C14 C15 C16 124.1(4) . .
C14 C15 H15 117.9 . .
C16 C15 H15 117.9 . .
N20 C16 C15 120.4(4) . .
N20 C16 S17 118.2(3) . .
C15 C16 S17 121.1(3) . .
C16 S17 C18 88.3(2) . .
C21 C18 C19 122.0(4) . .
C21 C18 S17 130.2(3) . .
C19 C18 S17 107.8(3) . .
N20 C19 C18 118.0(4) . .
N20 C19 C24 122.7(4) . .
C18 C19 C24 119.1(4) . .
C16 N20 C19 107.5(4) . .
C22 C21 C18 119.4(4) . .
C22 C21 H21 120.3 . .
C18 C21 H21 120.3 . .
N25 C22 C21 121.3(4) . .
N25 C22 C23 121.2(4) . .
C21 C22 C23 117.5(4) . .
C24 C23 C22 125.2(5) . .
C24 C23 H23 117.4 . .
C22 C23 H23 117.4 . .
C23 C24 C19 116.7(4) . .
C23 C24 H24 121.7 . .
C19 C24 H24 121.7 . .
C22 N25 C26 119.7(4) . .
C22 N25 C27 121.0(4) . .
C26 N25 C27 119.1(4) . .
N25 C26 H26A 109.5 . .
N25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N25 C27 H27A 109.5 . .
N25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N1 C2' C3' 125.7(4) . .
N1 C2' C5' 116.9(4) . .
C3' C2' C5' 117.3(4) . .
C4 C3' C2' 117.6(5) . .
C4 C3' H3' 121.2 . .
C2' C3' H3' 121.2 . .
O7' C5' N6' 121.0(4) . .
O7' C5' C2' 122.0(4) . .
N6' C5' C2' 116.9(4) . .
C5' N6' C8' 129.1(4) . .
C5' N6' H6' 115.5 . .
C8' N6' H6' 115.5 . .
C13' C8' C9' 121.4(4) . .
C13' C8' N6' 116.1(4) . .
C9' C8' N6' 122.5(4) . .
C10' C9' C8' 118.0(4) . .
C10' C9' H9' 121.0 . .
C8' C9' H9' 121.0 . .
C9' C10' C11' 122.3(5) . .
C9' C10' H10' 118.9 . .
C11' C10' H10' 118.9 . .
C12' C11' C10' 117.9(4) . .
C12' C11' C14' 112.5(4) . .
C10' C11' C14' 129.6(4) . .
C13' C12' C11' 120.8(4) . .
C13' C12' H12' 119.6 . .
C11' C12' H12' 119.6 . .
C12' C13' C8' 119.6(4) . .
C12' C13' H13' 120.2 . .
C8' C13' H13' 120.2 . .
C15' C14' C11' 117.5(6) . .
C15' C14' H14' 121.2 . .
C11' C14' H14' 121.2 . .
C14' C15' C16' 111.6(6) . .
C14' C15' H15' 124.2 . .
C16' C15' H15' 124.2 . .
N20' C16' C15' 113.0(4) . .
N20' C16' S17' 113.2(4) . .
C15' C16' S17' 133.7(4) . .
C18' S17' C16' 88.4(3) . .
C21' C18' C19' 122.7(5) . .
C21' C18' S17' 125.0(4) . .
C19' C18' S17' 112.3(3) . .
N20' C19' C18' 109.8(5) . .
N20' C19' C24' 132.5(5) . .
C18' C19' C24' 117.6(5) . .
C16' N20' C19' 116.2(5) . .
C22' C21' C18' 117.4(5) . .
C22' C21' H21' 121.3 . .
C18' C21' H21' 121.3 . .
N25' C22' C21' 132.0(5) . .
N25' C22' C23' 106.7(5) . .
C21' C22' C23' 121.2(5) . .
C24' C23' C22' 121.3(6) . .
C24' C23' H23' 119.4 . .
C22' C23' H23' 119.4 . .
C23' C24' C19' 119.6(6) . .
C23' C24' H24' 120.2 . .
C19' C24' H24' 120.2 . .
C22' N25' C26' 112.9(4) . .
C22' N25' C27' 124.9(5) . .
C26' N25' C27' 119.2(6) . .
N25' C26' H26D 109.5 . .
N25' C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
N25' C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
N25' C27' H27D 109.5 . .
N25' C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
N25' C27' H27F 109.4 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
O28A S29A C30A 111.5(4) . .
O28A S29A C31A 109.9(4) . .
C30A S29A C31A 93.4(5) . .
O28B S29B C31B 112.9(5) . .
O28B S29B C30B 113.0(5) . .
C31B S29B C30B 85.3(6) . .
S29B C30B H30D 109.5 . .
S29B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
S29B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
S29B C31B H31D 109.5 . .
S29B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
S29B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C33A O32A C36A 107.43(16) . .
O32A C33A C34A 109.37(18) . .
C33A C34A C35A 105.25(16) . .
C36A C35A C34A 105.30(15) . .
O32A C36A C35A 109.57(19) . .
C36B O32B C33B 106.68(16) . .
O32B C33B C34B 108.70(18) . .
C35B C34B C33B 105.75(17) . .
C34B C35B C36B 106.18(15) . .
O32B C36B C35B 109.67(18) . .
C38A O37A C41A 106.30(19) . .
O37A C38A C39A 109.83(17) . .
C38A C39A C40A 105.33(17) . .
C39A C40A C41A 103.74(15) . .
O37A C41A C40A 107.24(19) . .
C38B O37B C41B 107.18(19) . .
O37B C38B C39B 109.28(17) . .
C38B C39B C40B 104.40(17) . .
C39B C40B C41B 103.89(17) . .
O37B C41B C40B 108.27(18) . .
C46 O43 C45 71.6(3) 2_866 2_866
C46 O43 C44 46.6(4) 2_866 .
C45 O43 C44 107.0(2) 2_866 .
C46 O43 C47 109.6(3) 2_866 .
C45 O43 C47 55.8(2) 2_866 .
C44 O43 C47 107.6(2) . .
C46 C44 C47 79.4(3) 2_866 2_866
C46 C44 O43 47.5(2) 2_866 .
C47 C44 O43 112.5(3) 2_866 .
C46 C44 C45 117.5(3) 2_866 .
C47 C44 C45 57.0(2) 2_866 .
O43 C44 C45 108.6(2) . .
C47 C45 O43 62.1(2) 2_866 2_866
C47 C45 C46 92.6(3) 2_866 .
O43 C45 C46 42.4(2) 2_866 .
C47 C45 C44 53.5(3) 2_866 .
O43 C45 C44 103.7(3) 2_866 .
C46 C45 C44 104.1(3) . .
C44 C46 O43 86.0(4) 2_866 2_866
C44 C46 C45 130.1(4) 2_866 .
O43 C46 C45 65.9(3) 2_866 .
C44 C46 C47 57.4(3) 2_866 .
O43 C46 C47 123.4(5) 2_866 .
C45 C46 C47 104.1(2) . .
C44 C47 C45 69.5(3) 2_866 2_866
C44 C47 O43 115.9(2) 2_866 .
C45 C47 O43 62.0(2) 2_866 .
C44 C47 C46 43.2(3) 2_866 .
C45 C47 C46 100.5(3) 2_866 .
O43 C47 C46 108.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.302(5) .
N1 C2' 1.317(5) .
C2 C3 1.379(5) .
C2 C5 1.508(5) .
C3 C4 1.366(5) .
C3 H3 0.9300 .
C4 C3' 1.368(6) .
C4 H4 0.9300 .
C5 O7 1.268(5) .
C5 N6 1.364(5) .
N6 C8 1.421(5) .
N6 H6 0.8600 .
C8 C13 1.365(5) .
C8 C9 1.372(4) .
C9 C10 1.369(5) .
C9 H9 0.9300 .
C10 C11 1.384(5) .
C10 H10 0.9300 .
C11 C12 1.381(4) .
C11 C14 1.523(5) .
C12 C13 1.368(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.311(6) .
C14 H14 0.9300 .
C15 C16 1.542(5) .
C15 H15 0.9300 .
C16 N20 1.293(5) .
C16 S17 1.742(4) .
S17 C18 1.745(4) .
C18 C21 1.390(5) .
C18 C19 1.395(5) .
C19 N20 1.382(5) .
C19 C24 1.401(6) .
C21 C22 1.365(6) .
C21 H21 0.9300 .
C22 N25 1.357(5) .
C22 C23 1.397(5) .
C23 C24 1.364(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
N25 C26 1.461(5) .
N25 C27 1.470(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C2' C3' 1.384(5) .
C2' C5' 1.507(6) .
C3' H3' 0.9300 .
C5' O7' 1.262(5) .
C5' N6' 1.354(5) .
N6' C8' 1.415(5) .
N6' H6' 0.8600 .
C8' C13' 1.372(5) .
C8' C9' 1.379(5) .
C9' C10' 1.366(5) .
C9' H9' 0.9300 .
C10' C11' 1.390(5) .
C10' H10' 0.9300 .
C11' C12' 1.386(5) .
C11' C14' 1.546(6) .
C12' C13' 1.370(5) .
C12' H12' 0.9300 .
C13' H13' 0.9300 .
C14' C15' 1.255(6) .
C14' H14' 0.9300 .
C15' C16' 1.554(7) .
C15' H15' 0.9300 .
C16' N20' 1.283(7) .
C16' S17' 1.751(5) .
S17' C18' 1.736(5) .
C18' C21' 1.396(6) .
C18' C19' 1.400(6) .
C19' N20' 1.383(6) .
C19' C24' 1.421(7) .
C21' C22' 1.368(6) .
C21' H21' 0.9300 .
C22' N25' 1.358(5) .
C22' C23' 1.402(7) .
C23' C24' 1.352(7) .
C23' H23' 0.9300 .
C24' H24' 0.9300 .
N25' C26' 1.462(6) .
N25' C27' 1.465(6) .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
O28A S29A 1.445(4) .
S29A C30A 1.829(6) .
S29A C31A 1.839(6) .
C30A H30A 0.9600 .
C30A H30B 0.9600 .
C30A H30C 0.9600 .
C31A H31A 0.9600 .
C31A H31B 0.9600 .
C31A H31C 0.9600 .
O28B S29B 1.404(5) .
S29B C31B 1.831(7) .
S29B C30B 1.831(7) .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
C31B H31D 0.9600 .
C31B H31E 0.9600 .
C31B H31F 0.9600 .
O32A C33A 1.445(3) .
O32A C36A 1.445(3) .
C33A C34A 1.496(3) .
C34A C35A 1.500(3) .
C35A C36A 1.496(3) .
O32B C36B 1.447(3) .
O32B C33B 1.451(3) .
C33B C34B 1.498(3) .
C34B C35B 1.490(3) .
C35B C36B 1.493(3) .
O37A C38A 1.447(3) .
O37A C41A 1.457(3) .
C38A C39A 1.492(3) .
C39A C40A 1.502(3) .
C40A C41A 1.513(3) .
O37B C38B 1.446(3) .
O37B C41B 1.450(3) .
C38B C39B 1.500(3) .
C39B C40B 1.503(3) .
C40B C41B 1.508(3) .
O43 C46 1.067(4) 2_866
O43 C45 1.445(5) 2_866
O43 C44 1.445(3) .
O43 C47 1.446(4) .
C44 C46 1.053(8) 2_866
C44 C47 1.297(5) 2_866
C44 C45 1.512(5) .
C45 C47 1.353(5) 2_866
C45 O43 1.445(5) 2_866
C45 C46 1.502(7) .
C46 C44 1.053(8) 2_866
C46 O43 1.067(4) 2_866
C46 C47 1.513(6) .
C47 C44 1.297(5) 2_866
C47 C45 1.353(5) 2_866
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2' N1 C2 C3 0.8(6) . .
C2' N1 C2 C5 -178.4(4) . .
N1 C2 C3 C4 -0.5(7) . .
C5 C2 C3 C4 178.7(4) . .
C2 C3 C4 C3' -0.5(7) . .
N1 C2 C5 O7 -178.1(4) . .
C3 C2 C5 O7 2.7(6) . .
N1 C2 C5 N6 4.0(6) . .
C3 C2 C5 N6 -175.2(4) . .
O7 C5 N6 C8 -0.6(7) . .
C2 C5 N6 C8 177.1(4) . .
C5 N6 C8 C13 4.1(6) . .
C5 N6 C8 C9 -176.4(4) . .
C13 C8 C9 C10 1.1(6) . .
N6 C8 C9 C10 -178.5(4) . .
C8 C9 C10 C11 -1.4(6) . .
C9 C10 C11 C12 0.7(6) . .
C9 C10 C11 C14 179.4(4) . .
C10 C11 C12 C13 0.4(6) . .
C14 C11 C12 C13 -178.2(4) . .
C9 C8 C13 C12 0.0(6) . .
N6 C8 C13 C12 179.5(4) . .
C11 C12 C13 C8 -0.8(6) . .
C12 C11 C14 C15 -3.7(7) . .
C10 C11 C14 C15 177.7(4) . .
C11 C14 C15 C16 -177.2(4) . .
C14 C15 C16 N20 176.8(4) . .
C14 C15 C16 S17 -9.7(6) . .
N20 C16 S17 C18 -3.5(4) . .
C15 C16 S17 C18 -177.2(4) . .
C16 S17 C18 C21 -180.0(4) . .
C16 S17 C18 C19 0.4(3) . .
C21 C18 C19 N20 -177.1(4) . .
S17 C18 C19 N20 2.6(5) . .
C21 C18 C19 C24 -0.9(7) . .
S17 C18 C19 C24 178.8(4) . .
C15 C16 N20 C19 179.0(4) . .
S17 C16 N20 C19 5.3(5) . .
C18 C19 N20 C16 -5.0(6) . .
C24 C19 N20 C16 178.9(4) . .
C19 C18 C21 C22 -0.2(7) . .
S17 C18 C21 C22 -179.8(4) . .
C18 C21 C22 N25 179.0(4) . .
C18 C21 C22 C23 1.2(7) . .
N25 C22 C23 C24 -179.1(5) . .
C21 C22 C23 C24 -1.3(7) . .
C22 C23 C24 C19 0.3(7) . .
N20 C19 C24 C23 176.9(4) . .
C18 C19 C24 C23 0.8(7) . .
C21 C22 N25 C26 -1.9(7) . .
C23 C22 N25 C26 175.9(5) . .
C21 C22 N25 C27 -176.5(4) . .
C23 C22 N25 C27 1.2(7) . .
C2 N1 C2' C3' -0.1(7) . .
C2 N1 C2' C5' -178.7(4) . .
C3 C4 C3' C2' 1.0(7) . .
N1 C2' C3' C4 -0.8(7) . .
C5' C2' C3' C4 177.8(4) . .
N1 C2' C5' O7' 180.0(4) . .
C3' C2' C5' O7' 1.2(7) . .
N1 C2' C5' N6' 1.5(6) . .
C3' C2' C5' N6' -177.3(4) . .
O7' C5' N6' C8' -2.0(8) . .
C2' C5' N6' C8' 176.5(4) . .
C5' N6' C8' C13' 153.0(5) . .
C5' N6' C8' C9' -27.1(7) . .
C13' C8' C9' C10' 4.2(7) . .
N6' C8' C9' C10' -175.6(4) . .
C8' C9' C10' C11' -2.2(8) . .
C9' C10' C11' C12' 0.0(8) . .
C9' C10' C11' C14' 178.0(5) . .
C10' C11' C12' C13' 0.3(8) . .
C14' C11' C12' C13' -178.0(4) . .
C11' C12' C13' C8' 1.7(7) . .
C9' C8' C13' C12' -4.0(7) . .
N6' C8' C13' C12' 175.8(4) . .
C12' C11' C14' C15' -170.5(5) . .
C10' C11' C14' C15' 11.4(9) . .
C11' C14' C15' C16' -179.4(5) . .
C14' C15' C16' N20' -175.3(6) . .
C14' C15' C16' S17' 5.8(9) . .
N20' C16' S17' C18' -1.0(5) . .
C15' C16' S17' C18' 178.0(6) . .
C16' S17' C18' C21' -178.6(5) . .
C16' S17' C18' C19' -0.8(4) . .
C21' C18' C19' N20' -179.9(5) . .
S17' C18' C19' N20' 2.2(6) . .
C21' C18' C19' C24' -2.5(8) . .
S17' C18' C19' C24' 179.6(5) . .
C15' C16' N20' C19' -176.6(5) . .
S17' C16' N20' C19' 2.6(7) . .
C18' C19' N20' C16' -3.1(8) . .
C24' C19' N20' C16' 180.0(7) . .
C19' C18' C21' C22' 1.6(8) . .
S17' C18' C21' C22' 179.2(4) . .
C18' C21' C22' N25' 179.3(6) . .
C18' C21' C22' C23' 1.9(9) . .
N25' C22' C23' C24' 177.4(6) . .
C21' C22' C23' C24' -4.7(10) . .
C22' C23' C24' C19' 3.7(10) . .
N20' C19' C24' C23' 176.5(6) . .
C18' C19' C24' C23' -0.2(9) . .
C21' C22' N25' C26' -8.7(9) . .
C23' C22' N25' C26' 168.9(5) . .
C21' C22' N25' C27' -169.0(6) . .
C23' C22' N25' C27' 8.7(7) . .
C36A O32A C33A C34A -7.6(4) . .
O32A C33A C34A C35A 15.8(4) . .
C33A C34A C35A C36A -17.4(5) . .
C33A O32A C36A C35A -3.8(5) . .
C34A C35A C36A O32A 13.5(5) . .
C36B O32B C33B C34B 17.5(4) . .
O32B C33B C34B C35B -16.8(4) . .
C33B C34B C35B C36B 9.4(5) . .
C33B O32B C36B C35B -11.4(5) . .
C34B C35B C36B O32B 1.0(5) . .
C41A O37A C38A C39A -8.5(3) . .
O37A C38A C39A C40A -9.1(3) . .
C38A C39A C40A C41A 22.2(3) . .
C38A O37A C41A C40A 22.9(3) . .
C39A C40A C41A O37A -28.2(3) . .
C41B O37B C38B C39B 3.5(3) . .
O37B C38B C39B C40B -18.8(3) . .
C38B C39B C40B C41B 25.7(2) . .
C38B O37B C41B C40B 13.4(3) . .
C39B C40B C41B O37B -24.7(3) . .
C45 O43 C44 C46 42.0(3) 2_866 2_866
C47 O43 C44 C46 100.7(4) . 2_866
C46 O43 C44 C47 -49.5(3) 2_866 2_866
C45 O43 C44 C47 -7.5(4) 2_866 2_866
C47 O43 C44 C47 51.2(4) . 2_866
C46 O43 C44 C45 -110.6(4) 2_866 .
C45 O43 C44 C45 -68.6(4) 2_866 .
C47 O43 C44 C45 -9.9(3) . .
C46 C44 C45 C47 54.2(3) 2_866 2_866
O43 C44 C45 C47 105.2(4) . 2_866
C46 C44 C45 O43 15.4(4) 2_866 2_866
C47 C44 C45 O43 -38.8(2) 2_866 2_866
O43 C44 C45 O43 66.4(3) . 2_866
C46 C44 C45 C46 -28.4(4) 2_866 .
C47 C44 C45 C46 -82.6(3) 2_866 .
O43 C44 C45 C46 22.6(3) . .
C47 C45 C46 C44 -19.4(5) 2_866 2_866
O43 C45 C46 C44 -61.5(4) 2_866 2_866
C44 C45 C46 C44 33.5(5) . 2_866
C47 C45 C46 O43 42.1(3) 2_866 2_866
C44 C45 C46 O43 95.0(4) . 2_866
C47 C45 C46 C47 -78.5(4) 2_866 .
O43 C45 C46 C47 -120.6(5) 2_866 .
C44 C45 C46 C47 -25.6(4) . .
C46 O43 C47 C44 -3.9(6) 2_866 2_866
C45 O43 C47 C44 45.8(3) 2_866 2_866
C44 O43 C47 C44 -53.2(5) . 2_866
C46 O43 C47 C45 -49.7(5) 2_866 2_866
C44 O43 C47 C45 -99.0(3) . 2_866
C46 O43 C47 C46 42.3(7) 2_866 .
C45 O43 C47 C46 92.1(4) 2_866 .
C44 O43 C47 C46 -6.9(4) . .
O43 C46 C47 C44 58.6(5) 2_866 2_866
C45 C46 C47 C44 128.9(4) . 2_866
C44 C46 C47 C45 -44.2(3) 2_866 2_866
O43 C46 C47 C45 14.4(6) 2_866 2_866
C45 C46 C47 C45 84.6(4) . 2_866
C44 C46 C47 O43 -108.1(3) 2_866 .
O43 C46 C47 O43 -49.5(7) 2_866 .
C45 C46 C47 O43 20.8(4) . .
