#------------------------------------------------------------------------------
#$Date: 2021-03-06 08:20:24 +0200 (Sat, 06 Mar 2021) $
#$Revision: 262792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243770
loop_
_publ_author_name
'Harish Chinthal, Chayanna'
'Yathirajan, Hemmige S.'
'Manju, Nagaraja'
'Kalluraya, Balakrishna'
'Foro, Sabine'
'Glidewell, Christopher'
_publ_section_title
;
 Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents:
 structures of two intermediates and two products
;
_journal_coeditor_code           DX2035
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              335
_journal_page_last               340
_journal_paper_doi               10.1107/S2056989021002310
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C31 H27 N5 O4 S2'
_chemical_formula_moiety         'C31 H27 N5 O4 S2'
_chemical_formula_sum            'C31 H27 N5 O4 S2'
_chemical_formula_weight         597.69
_chemical_name_systematic
'Ethyl (Z)-2-{2-[3'-methyl-1'-phenyl-5-(thiophen-2-yl)-5'-(2-methylphenoxy)-3,4-dihydro-1'H,2H-3,4'-bipyrazole-2-yl]-4-oxo-4,5-dihydrothiazol-5-ylidene}acetate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                93.54(2)
_cell_angle_beta                 105.17(2)
_cell_angle_gamma                113.20(2)
_cell_formula_units_Z            2
_cell_length_a                   10.783(2)
_cell_length_b                   11.683(3)
_cell_length_c                   13.577(3)
_cell_measurement_reflns_used    6462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.217
_cell_measurement_theta_min      2.521
_cell_volume                     1490.9(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
with Sapphire CCD detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.2912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10433
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.550
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.2621
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                1730
_reflns_number_total             5561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dx2035sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1490.9(6)
_cod_database_code               2243770
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 1.0895(5) 0.0030(4) 0.1894(3) 0.0436(12) Uani d 1 . .
N N2 1.1527(4) 0.1065(4) 0.1476(4) 0.0459(12) Uani d 1 . .
C C3 1.0468(6) 0.1321(4) 0.0945(4) 0.0430(15) Uani d 1 . .
C C4 0.9141(5) 0.0459(5) 0.0992(4) 0.0401(14) Uani d 1 . .
C C5 0.9473(6) -0.0321(5) 0.1612(4) 0.0424(15) Uani d 1 . .
C C11 1.1772(6) -0.0460(5) 0.2534(4) 0.0420(14) Uani d 1 . .
C C12 1.1198(6) -0.1658(5) 0.2763(5) 0.0571(17) Uani d 1 . .
H H12 1.0229 -0.2171 0.2490 0.068 Uiso calc 1 . .
C C13 1.2090(7) -0.2083(5) 0.3410(5) 0.0644(18) Uani d 1 . .
H H13 1.1707 -0.2886 0.3570 0.077 Uiso calc 1 . .
C C14 1.3536(7) -0.1337(6) 0.3821(5) 0.0657(18) Uani d 1 . .
H H14 1.4123 -0.1629 0.4256 0.079 Uiso calc 1 . .
C C15 1.4082(6) -0.0162(6) 0.3573(5) 0.0596(17) Uani d 1 . .
H H15 1.5054 0.0343 0.3832 0.071 Uiso calc 1 . .
C C16 1.3214(6) 0.0286(5) 0.2947(4) 0.0459(14) Uani d 1 . .
H H16 1.3602 0.1096 0.2801 0.055 Uiso calc 1 . .
C C31 1.0776(5) 0.2433(4) 0.0406(4) 0.0609(17) Uani d 1 . .
H H31A 1.0234 0.2153 -0.0317 0.091 Uiso calc 1 . .
H H31B 1.1770 0.2823 0.0477 0.091 Uiso calc 1 . .
H H31C 1.0520 0.3037 0.0711 0.091 Uiso calc 1 . .
N N41 0.5871(4) -0.0182(4) 0.1331(3) 0.0455(12) Uani d 1 . .
N N42 0.7101(4) 0.0797(4) 0.1249(4) 0.0482(13) Uani d 1 . .
C C43 0.7718(6) 0.0410(4) 0.0483(4) 0.0487(16) Uani d 1 . .
H H43 0.7777 0.0954 -0.0040 0.058 Uiso calc 1 . .
C C44 0.6507(5) -0.0938(4) -0.0010(4) 0.0511(16) Uani d 1 . .
H H44A 0.6003 -0.0969 -0.0724 0.061 Uiso calc 1 . .
H H44B 0.6884 -0.1568 0.0005 0.061 Uiso calc 1 . .
C C45 0.5547(5) -0.1162(5) 0.0651(4) 0.0439(15) Uani d 1 . .
S S421 0.68139(15) 0.21639(13) 0.27511(12) 0.0544(5) Uani d 1 . .
C C422 0.7658(6) 0.1937(5) 0.1848(5) 0.0505(16) Uani d 1 . .
N N423 0.8776(5) 0.2867(4) 0.1773(4) 0.0558(14) Uani d 1 . .
C C424 0.9084(6) 0.3951(6) 0.2437(5) 0.0622(18) Uani d 1 . .
O O424 1.0021(4) 0.4986(4) 0.2506(3) 0.0877(15) Uani d 1 . .
C C425 0.8101(5) 0.3718(5) 0.3113(5) 0.0482(15) Uani d 1 . .
C C426 0.8307(6) 0.4611(5) 0.3868(5) 0.0636(18) Uani d 1 . .
H H426 0.9061 0.5406 0.3996 0.076 Uiso calc 1 . .
C C427 0.7337(7) 0.4347(6) 0.4514(5) 0.0637(19) Uani d 1 . .
O O427 0.6309(5) 0.3363(4) 0.4379(3) 0.0842(15) Uani d 1 . .
O O428 0.7767(4) 0.5339(4) 0.5256(4) 0.0852(14) Uani d 1 . .
C C428 0.6931(7) 0.5170(6) 0.5969(6) 0.094(2) Uani d 1 . .
H H48A 0.7096 0.4595 0.6416 0.112 Uiso calc 1 . .
H H48B 0.5928 0.4809 0.5580 0.112 Uiso calc 1 . .
C C429 0.7352(7) 0.6415(7) 0.6602(6) 0.119(3) Uani d 1 . .
H H49A 0.6803 0.6314 0.7071 0.179 Uiso calc 1 . .
H H49B 0.7184 0.6980 0.6155 0.179 Uiso calc 1 . .
H H49C 0.8342 0.6763 0.6992 0.179 Uiso calc 1 . .
S S451 0.3311(4) -0.2531(3) 0.1357(3) 0.0655(10) Uani d 0.768(6) A 1
C C452 0.4337(6) -0.2339(5) 0.0544(4) 0.0499(15) Uani d 0.768(6) A 1
C C453 0.398(3) -0.339(2) -0.0103(19) 0.073(3) Uani d 0.768(6) A 1
H H453 0.4475 -0.3467 -0.0552 0.087 Uiso calc 0.768(6) A 1
C C454 0.270(2) -0.4427(17) -0.002(2) 0.075(5) Uani d 0.768(6) A 1
H H454 0.2228 -0.5220 -0.0449 0.090 Uiso calc 0.768(6) A 1
C C455 0.2293(14) -0.4072(9) 0.0772(15) 0.073(4) Uani d 0.768(6) A 1
H H455 0.1540 -0.4614 0.0971 0.087 Uiso calc 0.768(6) A 1
S S551 0.383(3) -0.3635(19) -0.0394(18) 0.073(3) Uani d 0.232(6) A 2
C C552 0.4337(6) -0.2339(5) 0.0544(4) 0.0499(15) Uani d 0.232(6) A 2
C C553 0.349(5) -0.251(4) 0.112(4) 0.0655(10) Uani d 0.232(6) A 2
H H553 0.3652 -0.1924 0.1690 0.079 Uiso calc 0.232(6) A 2
C C554 0.224(5) -0.375(3) 0.073(5) 0.073(4) Uani d 0.232(6) A 2
H H554 0.1462 -0.4003 0.0973 0.087 Uiso calc 0.232(6) A 2
C C555 0.239(9) -0.446(5) -0.002(8) 0.075(5) Uani d 0.232(6) A 2
H H555 0.1772 -0.5306 -0.0298 0.090 Uiso calc 0.232(6) A 2
O O51 0.8569(3) -0.1355(3) 0.1888(3) 0.0513(10) Uani d 1 . .
C C51 0.8251(6) -0.1159(6) 0.2805(5) 0.0543(16) Uani d 1 . .
C C52 0.7268(7) -0.2241(7) 0.3002(6) 0.073(2) Uani d 1 . .
C C53 0.6939(8) -0.2041(10) 0.3902(8) 0.116(3) Uani d 1 . .
H H53 0.6310 -0.2738 0.4086 0.140 Uiso calc 1 . .
C C54 0.7476(11) -0.0898(13) 0.4529(8) 0.132(4) Uani d 1 . .
H H54 0.7183 -0.0825 0.5107 0.158 Uiso calc 1 . .
C C55 0.8442(10) 0.0144(10) 0.4315(6) 0.105(3) Uani d 1 . .
H H55 0.8838 0.0924 0.4756 0.125 Uiso calc 1 . .
C C56 0.8832(6) 0.0023(6) 0.3421(5) 0.0704(19) Uani d 1 . .
H H56 0.9468 0.0725 0.3247 0.084 Uiso calc 1 . .
C C57 0.6674(7) -0.3502(6) 0.2333(6) 0.105(3) Uani d 1 . .
H H57A 0.5900 -0.4086 0.2528 0.158 Uiso calc 1 . .
H H57B 0.7399 -0.3803 0.2416 0.158 Uiso calc 1 . .
H H57C 0.6337 -0.3435 0.1620 0.158 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 N1 N2 . . 109.6(4) ?
C5 N1 C11 . . 131.7(5) ?
N2 N1 C11 . . 118.6(4) ?
C3 N2 N1 . . 105.2(4) ?
N2 C3 C4 . . 112.1(5) ?
N2 C3 C31 . . 120.0(5) ?
C4 C3 C31 . . 127.9(6) ?
C5 C4 C3 . . 103.6(5) ?
C5 C4 C43 . . 128.2(5) ?
C3 C4 C43 . . 128.2(5) ?
N1 C5 C4 . . 109.4(5) ?
N1 C5 O51 . . 122.3(5) ?
C4 C5 O51 . . 128.2(5) ?
C16 C11 C12 . . 119.6(5) ?
C16 C11 N1 . . 119.3(5) ?
C12 C11 N1 . . 121.1(5) ?
C11 C12 C13 . . 119.0(5) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C14 C13 C12 . . 121.4(6) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C15 C14 C13 . . 118.5(6) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
C14 C15 C16 . . 121.0(6) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C15 C16 C11 . . 120.4(5) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C45 N41 N42 . . 107.5(4) ?
C422 N42 N41 . . 120.5(4) ?
C422 N42 C43 . . 125.3(4) ?
N41 N42 C43 . . 114.2(4) ?
C4 C43 N42 . . 112.5(4) ?
C4 C43 C44 . . 115.7(4) ?
N42 C43 C44 . . 98.8(4) ?
C4 C43 H43 . . 109.8 ?
N42 C43 H43 . . 109.8 ?
C44 C43 H43 . . 109.8 ?
C45 C44 C43 . . 104.6(4) ?
C45 C44 H44A . . 110.8 ?
C43 C44 H44A . . 110.8 ?
C45 C44 H44B . . 110.8 ?
C43 C44 H44B . . 110.8 ?
H44A C44 H44B . . 108.9 ?
N41 C45 C452 . . 121.4(5) ?
N41 C45 C44 . . 114.0(5) ?
C452 C45 C44 . . 124.5(5) ?
C425 S421 C422 . . 87.3(3) ?
N423 C422 N42 . . 121.8(5) ?
N423 C422 S421 . . 120.3(4) ?
N42 C422 S421 . . 117.9(4) ?
C422 N423 C424 . . 110.0(5) ?
O424 C424 N423 . . 125.4(6) ?
O424 C424 C425 . . 122.0(6) ?
N423 C424 C425 . . 112.5(5) ?
C426 C425 C424 . . 121.8(5) ?
C426 C425 S421 . . 128.4(5) ?
C424 C425 S421 . . 109.7(4) ?
C425 C426 C427 . . 120.3(5) ?
C425 C426 H426 . . 119.9 ?
C427 C426 H426 . . 119.9 ?
O427 C427 O428 . . 125.0(7) ?
O427 C427 C426 . . 124.2(6) ?
O428 C427 C426 . . 110.7(6) ?
C427 O428 C428 . . 115.7(5) ?
O428 C428 C429 . . 108.9(6) ?
O428 C428 H48A . . 109.9 ?
C429 C428 H48A . . 109.9 ?
O428 C428 H48B . . 109.9 ?
C429 C428 H48B . . 109.9 ?
H48A C428 H48B . . 108.3 ?
C428 C429 H49A . . 109.5 ?
C428 C429 H49B . . 109.5 ?
H49A C429 H49B . . 109.5 ?
C428 C429 H49C . . 109.5 ?
H49A C429 H49C . . 109.5 ?
H49B C429 H49C . . 109.5 ?
C455 S451 C452 . . 91.1(5) ?
C453 C452 C45 . . 124.6(12) ?
C453 C452 S451 . . 113.6(11) ?
C45 C452 S451 . . 121.6(4) ?
C452 C453 C454 . . 111.2(14) ?
C452 C453 H453 . . 124.4 ?
C454 C453 H453 . . 124.4 ?
C455 C454 C453 . . 111.1(10) ?
C455 C454 H454 . . 124.5 ?
C453 C454 H454 . . 124.5 ?
C454 C455 S451 . . 112.8(10) ?
C454 C455 H455 . . 123.6 ?
S451 C455 H455 . . 123.6 ?
C554 C553 H553 . . 124.6 ?
C555 C554 C553 . . 111.3(16) ?
C555 C554 H554 . . 124.4 ?
C553 C554 H554 . . 124.4 ?
C554 C555 S551 . . 112.2(17) ?
C554 C555 H555 . . 123.9 ?
S551 C555 H555 . . 123.9 ?
C5 O51 C51 . . 117.5(4) ?
C56 C51 C52 . . 123.9(6) ?
C56 C51 O51 . . 122.0(6) ?
C52 C51 O51 . . 114.0(6) ?
C51 C52 C53 . . 114.0(7) ?
C51 C52 C57 . . 122.7(7) ?
C53 C52 C57 . . 123.3(7) ?
C54 C53 C52 . . 124.3(10) ?
C54 C53 H53 . . 117.8 ?
C52 C53 H53 . . 117.8 ?
C53 C54 C55 . . 120.1(11) ?
C53 C54 H54 . . 119.9 ?
C55 C54 H54 . . 119.9 ?
C54 C55 C56 . . 119.1(9) ?
C54 C55 H55 . . 120.5 ?
C56 C55 H55 . . 120.5 ?
C51 C56 C55 . . 118.5(7) ?
C51 C56 H56 . . 120.7 ?
C55 C56 H56 . . 120.7 ?
C52 C57 H57A . . 109.5 ?
C52 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C52 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 . 1.358(6) ?
N1 N2 . 1.374(5) ?
N1 C11 . 1.426(6) ?
N2 C3 . 1.333(6) ?
C3 C4 . 1.409(6) ?
C3 C31 . 1.497(6) ?
C4 C5 . 1.364(7) ?
C4 C43 . 1.485(6) ?
C5 O51 . 1.367(6) ?
C11 C16 . 1.382(6) ?
C11 C12 . 1.382(7) ?
C12 C13 . 1.390(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.384(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.367(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.377(7) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
N41 C45 . 1.293(5) ?
N41 N42 . 1.405(5) ?
N42 C422 . 1.333(5) ?
N42 C43 . 1.507(6) ?
C43 C44 . 1.557(6) ?
C43 H43 . 0.9800 ?
C44 C45 . 1.499(7) ?
C44 H44A . 0.9700 ?
C44 H44B . 0.9700 ?
C45 C452 . 1.441(6) ?
S421 C425 . 1.736(5) ?
S421 C422 . 1.771(5) ?
C422 N423 . 1.300(6) ?
N423 C424 . 1.378(6) ?
C424 O424 . 1.211(6) ?
C424 C425 . 1.534(7) ?
C425 C426 . 1.325(6) ?
C426 C427 . 1.489(8) ?
C426 H426 . 0.9300 ?
C427 O427 . 1.203(6) ?
C427 O428 . 1.327(6) ?
O428 C428 . 1.458(7) ?
C428 C429 . 1.477(7) ?
C428 H48A . 0.9700 ?
C428 H48B . 0.9700 ?
C429 H49A . 0.9600 ?
C429 H49B . 0.9600 ?
C429 H49C . 0.9600 ?
S451 C455 . 1.699(9) ?
S451 C452 . 1.723(6) ?
C452 C453 . 1.320(16) ?
C453 C454 . 1.47(2) ?
C453 H453 . 0.9300 ?
C454 C455 . 1.359(10) ?
C454 H454 . 0.9300 ?
C455 H455 . 0.9300 ?
S551 C555 . 1.698(14) ?
C553 C554 . 1.48(2) ?
C553 H553 . 0.9300 ?
C554 C555 . 1.359(13) ?
C554 H554 . 0.9300 ?
C555 H555 . 0.9300 ?
O51 C51 . 1.405(6) ?
C51 C56 . 1.379(7) ?
C51 C52 . 1.387(8) ?
C52 C53 . 1.390(10) ?
C52 C57 . 1.481(8) ?
C53 C54 . 1.355(10) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.362(11) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.400(9) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C57 H57A . 0.9600 ?
C57 H57B . 0.9600 ?
C57 H57C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H13 O424 1_545 0.93 2.49 3.200(7) 133 no
C54 H54 Cg1 2_756 0.93 2.91 3.714(12) 146 no
C553 H553 Cg1 1_455 0.93 2.92 3.76(5) 151 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 N2 C3 . . . . -0.1(5) ?
C11 N1 N2 C3 . . . . -178.6(4) ?
N1 N2 C3 C4 . . . . -1.0(5) ?
N1 N2 C3 C31 . . . . 178.2(4) ?
N2 C3 C4 C5 . . . . 1.6(5) ?
C31 C3 C4 C5 . . . . -177.5(5) ?
N2 C3 C4 C43 . . . . -178.3(4) ?
C31 C3 C4 C43 . . . . 2.7(8) ?
N2 N1 C5 C4 . . . . 1.1(5) ?
C11 N1 C5 C4 . . . . 179.4(4) ?
N2 N1 C5 O51 . . . . 177.6(4) ?
C11 N1 C5 O51 . . . . -4.2(7) ?
C3 C4 C5 N1 . . . . -1.6(5) ?
C43 C4 C5 N1 . . . . 178.3(4) ?
C3 C4 C5 O51 . . . . -177.8(5) ?
C43 C4 C5 O51 . . . . 2.1(8) ?
C5 N1 C11 C16 . . . . -160.7(5) ?
N2 N1 C11 C16 . . . . 17.5(6) ?
C5 N1 C11 C12 . . . . 18.0(7) ?
N2 N1 C11 C12 . . . . -163.8(4) ?
C16 C11 C12 C13 . . . . 0.2(8) ?
N1 C11 C12 C13 . . . . -178.5(4) ?
C11 C12 C13 C14 . . . . -0.4(8) ?
C12 C13 C14 C15 . . . . -0.3(9) ?
C13 C14 C15 C16 . . . . 1.3(9) ?
C14 C15 C16 C11 . . . . -1.6(8) ?
C12 C11 C16 C15 . . . . 0.8(7) ?
N1 C11 C16 C15 . . . . 179.5(5) ?
C45 N41 N42 C422 . . . . 178.4(5) ?
C45 N41 N42 C43 . . . . -4.1(6) ?
C5 C4 C43 N42 . . . . 70.7(6) ?
C3 C4 C43 N42 . . . . -109.5(6) ?
C5 C4 C43 C44 . . . . -41.9(7) ?
C3 C4 C43 C44 . . . . 138.0(5) ?
C422 N42 C43 C4 . . . . 62.7(6) ?
N41 N42 C43 C4 . . . . -114.6(5) ?
C422 N42 C43 C44 . . . . -174.7(5) ?
N41 N42 C43 C44 . . . . 8.0(5) ?
C4 C43 C44 C45 . . . . 111.9(5) ?
N42 C43 C44 C45 . . . . -8.3(5) ?
N42 N41 C45 C452 . . . . 179.2(5) ?
N42 N41 C45 C44 . . . . -2.3(6) ?
C43 C44 C45 N41 . . . . 7.3(6) ?
C43 C44 C45 C452 . . . . -174.3(5) ?
N41 N42 C422 N423 . . . . -178.4(5) ?
C43 N42 C422 N423 . . . . 4.4(8) ?
N41 N42 C422 S421 . . . . 0.7(6) ?
C43 N42 C422 S421 . . . . -176.4(4) ?
C425 S421 C422 N423 . . . . -0.2(5) ?
C425 S421 C422 N42 . . . . -179.4(4) ?
N42 C422 N423 C424 . . . . 176.8(5) ?
S421 C422 N423 C424 . . . . -2.4(7) ?
C422 N423 C424 O424 . . . . -176.2(6) ?
C422 N423 C424 C425 . . . . 4.1(7) ?
O424 C424 C425 C426 . . . . -6.1(9) ?
N423 C424 C425 C426 . . . . 173.5(5) ?
O424 C424 C425 S421 . . . . 176.0(5) ?
N423 C424 C425 S421 . . . . -4.3(6) ?
C422 S421 C425 C426 . . . . -175.3(6) ?
C422 S421 C425 C424 . . . . 2.4(4) ?
C424 C425 C426 C427 . . . . -179.5(6) ?
S421 C425 C426 C427 . . . . -2.0(8) ?
C425 C426 C427 O427 . . . . -2.8(10) ?
C425 C426 C427 O428 . . . . 176.9(5) ?
O427 C427 O428 C428 . . . . 2.3(9) ?
C426 C427 O428 C428 . . . . -177.4(5) ?
C427 O428 C428 C429 . . . . -168.6(5) ?
N41 C45 C452 C453 . . . . -177.0(19) ?
C44 C45 C452 C453 . . . . 5(2) ?
N41 C45 C452 S451 . . . . -3.3(7) ?
C44 C45 C452 S451 . . . . 178.4(5) ?
C455 S451 C452 C453 . . . . -2.9(18) ?
C455 S451 C452 C45 . . . . -177.2(8) ?
C45 C452 C453 C454 . . . . 180(2) ?
S451 C452 C453 C454 . . . . 5(3) ?
C452 C453 C454 C455 . . . . -6(4) ?
C453 C454 C455 S451 . . . . 4(4) ?
C452 S451 C455 C454 . . . . -1(2) ?
C553 C554 C555 S551 . . . . -8(12) ?
N1 C5 O51 C51 . . . . 92.8(5) ?
C4 C5 O51 C51 . . . . -91.4(6) ?
C5 O51 C51 C56 . . . . -0.8(7) ?
C5 O51 C51 C52 . . . . 176.7(5) ?
C56 C51 C52 C53 . . . . -1.7(9) ?
O51 C51 C52 C53 . . . . -179.1(5) ?
C56 C51 C52 C57 . . . . -179.3(6) ?
O51 C51 C52 C57 . . . . 3.3(8) ?
C51 C52 C53 C54 . . . . 2.1(12) ?
C57 C52 C53 C54 . . . . 179.6(8) ?
C52 C53 C54 C55 . . . . -2.4(15) ?
C53 C54 C55 C56 . . . . 2.2(14) ?
C52 C51 C56 C55 . . . . 1.7(9) ?
O51 C51 C56 C55 . . . . 178.9(5) ?
C54 C55 C56 C51 . . . . -1.9(11) ?

_cod_database_fobs_code 2243770
