#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/00/2210052.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_2210052
loop_
_publ_author_name
'Fang, Xiao-Niu'
'Sui, Yan'
'Ying, Shao-Ming'
'Xu, Ya-Ping'
'Guo, Xue-Feng'
_publ_section_title
'[1,5-Bis(2-hydroxybenzylidene)thiocarbonohydrazide(2--)-κ³S,O,N]dimethyltin(IV)'
_journal_coeditor_code           AT2070
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2008
_journal_page_last               m2010
_journal_paper_doi               10.1107/S1600536806029138
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C H3)2 (C15 H12 N4 O2 S)]'
_chemical_formula_moiety         'C17 H18 N4 O2 S Sn'
_chemical_formula_sum            'C17 H18 N4 O2 S Sn'
_chemical_formula_weight         461.10
_chemical_melting_point          441
_chemical_name_systematic
;
[1,5-Bis(2-hydroxybenzylidene)thiocarbonohydrazide(2-)-
κ³S,O,N]dimethyltin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.8690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2026(8)
_cell_length_b                   10.5032(6)
_cell_length_c                   26.3135(14)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.34
_cell_volume                     3854.8(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  APEX2
_computing_structure_solution    APEX2
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23464
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0321
_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)+(0.054P)²+1.068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                5441
_reflns_number_total             7047
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210052
_cod_database_fobs_code          2210052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.21846(2) 0.14067(3) 0.161984(8) 0.05740(10) Uani d . 1 A 2
Sn Sn2 0.311016(18) 0.76075(2) 0.340567(9) 0.05024(9) Uani d . 1 B 2
S S1 0.41923(7) 0.70236(11) 0.42560(4) 0.0666(3) Uani d . 1 B 2
S S2 0.09120(8) -0.00258(10) 0.10664(4) 0.0630(3) Uani d . 1 A 2
O O1 -0.0834(2) -0.2837(3) 0.06221(12) 0.0835(9) Uani d . 1 C 2
H H1 -0.0417 -0.2318 0.0592 0.125 Uiso calc R 1 C 2
O O2A 0.3426(5) 0.2544(6) 0.18105(18) 0.0623(15) Uani d PU 0.628(13) A 1
O O3 0.6117(2) 0.7123(3) 0.53564(9) 0.0762(8) Uani d . 1 . .
H H3 0.5570 0.6924 0.5217 0.114 Uiso calc R 1 . .
O O4 0.1922(2) 0.7547(3) 0.27984(11) 0.0814(9) Uani d . 1 . .
N N1 0.4386(2) 0.6294(3) 0.53114(10) 0.0522(7) Uani d . 1 . .
N N2 0.3522(2) 0.5973(3) 0.50304(11) 0.0623(8) Uani d . 1 B .
H H2N 0.3112 0.5569 0.5172 0.075 Uiso calc R 1 . .
N N3 0.2437(2) 0.5987(3) 0.42885(10) 0.0528(7) Uani d . 1 B .
N N4 0.2209(2) 0.6269(3) 0.37572(10) 0.0472(7) Uani d . 1 . .
N N5 0.0430(2) -0.1695(3) 0.01616(10) 0.0492(7) Uani d . 1 . .
N N6 0.1131(2) -0.0829(3) 0.01326(11) 0.0568(8) Uani d . 1 A .
H H6N 0.1367 -0.0786 -0.0145 0.068 Uiso calc R 1 . .
N N7 0.2183(2) 0.0669(3) 0.04627(10) 0.0495(7) Uani d . 1 A .
N N8 0.2543(2) 0.1544(3) 0.08465(10) 0.0459(6) Uani d . 1 . .
C C1 0.1469(2) 0.5652(3) 0.35175(13) 0.0521(8) Uani d . 1 B .
H H1A 0.1197 0.5073 0.3715 0.063 Uiso calc R 1 . .
C C2 0.1019(2) 0.5754(3) 0.29815(13) 0.0519(8) Uani d . 1 . .
C C3 0.1268(3) 0.6678(4) 0.26459(14) 0.0575(9) Uani d . 1 B .
C C4 0.0750(3) 0.6702(4) 0.21344(15) 0.0684(11) Uani d . 1 . .
H H4 0.0907 0.7303 0.1904 0.082 Uiso calc R 1 B .
C C5 0.0035(3) 0.5875(4) 0.19714(16) 0.0725(12) Uani d . 1 B .
H H5 -0.0291 0.5911 0.1630 0.087 Uiso calc R 1 . .
C C6 -0.0224(3) 0.4971(4) 0.23013(17) 0.0748(12) Uani d . 1 . .
H H6 -0.0725 0.4410 0.2186 0.090 Uiso calc R 1 B .
C C7 0.0268(3) 0.4917(4) 0.28001(15) 0.0648(10) Uani d . 1 B .
H H7 0.0098 0.4308 0.3023 0.078 Uiso calc R 1 . .
C C8 0.3306(3) 0.6297(3) 0.45173(12) 0.0494(8) Uani d . 1 . .
C C9 0.4585(3) 0.6042(4) 0.57982(13) 0.0570(9) Uani d . 1 . .
H H9 0.4134 0.5641 0.5958 0.068 Uiso calc R 1 . .
C C10 0.5514(3) 0.6386(3) 0.60979(12) 0.0494(8) Uani d . 1 . .
C C11 0.6246(3) 0.6866(3) 0.58685(13) 0.0520(8) Uani d . 1 . .
C C12 0.7133(3) 0.7142(4) 0.61691(15) 0.0640(10) Uani d . 1 . .
H H12 0.7623 0.7444 0.6012 0.077 Uiso calc R 1 . .
C C13 0.7294(3) 0.6977(4) 0.66905(15) 0.0663(11) Uani d . 1 . .
H H13 0.7892 0.7167 0.6889 0.080 Uiso calc R 1 . .
C C14 0.6575(3) 0.6528(4) 0.69244(15) 0.0763(13) Uani d . 1 . .
H H14 0.6681 0.6431 0.7282 0.092 Uiso calc R 1 . .
C C15 0.5702(3) 0.6224(4) 0.66333(13) 0.0664(11) Uani d . 1 . .
H H15 0.5224 0.5902 0.6795 0.080 Uiso calc R 1 . .
C C16 0.3084(3) 0.2404(3) 0.06935(13) 0.0481(8) Uani d . 1 A .
H H16 0.3144 0.2356 0.0348 0.058 Uiso calc R 1 . .
C C17 0.3598(3) 0.3411(3) 0.09852(13) 0.0504(8) Uani d . 1 . .
C C18 0.3666(3) 0.3558(4) 0.15171(16) 0.0740(12) Uani d . 1 A .
C C19 0.4182(4) 0.4602(5) 0.1759(2) 0.1060(19) Uani d . 1 . .
H H19 0.4242 0.4709 0.2115 0.127 Uiso calc R 1 A .
C C20 0.4595(4) 0.5455(5) 0.1485(2) 0.0954(16) Uani d . 1 A .
H H20 0.4918 0.6151 0.1654 0.115 Uiso calc R 1 . .
C C21 0.4547(3) 0.5316(4) 0.09630(19) 0.0817(13) Uani d . 1 . .
H H21 0.4843 0.5904 0.0780 0.098 Uiso calc R 1 A .
C C22 0.4057(3) 0.4300(4) 0.07142(16) 0.0647(10) Uani d . 1 A .
H H22 0.4028 0.4197 0.0361 0.078 Uiso calc R 1 . .
C C23 0.1468(3) -0.0027(3) 0.05355(12) 0.0478(8) Uani d . 1 . .
C C24 0.0191(3) -0.2474(3) -0.02159(14) 0.0537(9) Uani d . 1 . .
H H24 0.0495 -0.2420 -0.0499 0.064 Uiso calc R 1 . .
C C25 -0.0534(3) -0.3429(3) -0.02140(15) 0.0561(9) Uani d . 1 C .
C C26 -0.1014(3) -0.3590(4) 0.01961(17) 0.0663(11) Uani d . 1 . .
C C27 -0.1686(3) -0.4551(5) 0.0178(2) 0.0883(14) Uani d . 1 C .
H H27 -0.2009 -0.4648 0.0452 0.106 Uiso calc R 1 . .
C C28 -0.1884(4) -0.5354(5) -0.0232(3) 0.0967(18) Uani d . 1 . .
H H28 -0.2336 -0.5996 -0.0236 0.116 Uiso calc R 1 C .
C C29 -0.1422(4) -0.5223(4) -0.0640(2) 0.0890(15) Uani d . 1 C .
H H29 -0.1560 -0.5771 -0.0922 0.107 Uiso calc R 1 . .
C C30 -0.0747(3) -0.4272(4) -0.06306(16) 0.0716(11) Uani d . 1 . .
H H30 -0.0428 -0.4190 -0.0907 0.086 Uiso calc R 1 C .
C C31 0.2976(4) -0.0047(5) 0.20611(18) 0.0968(16) Uani d . 1 . .
H H31A 0.3211 -0.0633 0.1834 0.145 Uiso calc R 1 A 2
H H31B 0.2571 -0.0491 0.2255 0.145 Uiso calc R 1 A 2
H H31C 0.3508 0.0321 0.2295 0.145 Uiso calc R 1 A 2
C C32 0.1192(4) 0.2618(4) 0.18813(18) 0.0853(14) Uani d . 1 . .
H H32A 0.1112 0.2355 0.2220 0.128 Uiso calc R 1 A 2
H H32B 0.0586 0.2571 0.1647 0.128 Uiso calc R 1 A 2
H H32C 0.1425 0.3477 0.1896 0.128 Uiso calc R 1 A 2
C C33 0.4030(4) 0.7017(5) 0.29079(18) 0.0872(14) Uani d . 1 . .
H H33A 0.3848 0.6181 0.2778 0.131 Uiso calc R 1 B 2
H H33B 0.4679 0.7000 0.3095 0.131 Uiso calc R 1 B 2
H H33C 0.3981 0.7602 0.2624 0.131 Uiso calc R 1 B 2
C C34 0.2802(3) 0.9501(4) 0.35873(18) 0.0807(13) Uani d . 1 . .
H H34A 0.2794 1.0032 0.3290 0.121 Uiso calc R 1 B 2
H H34B 0.3285 0.9800 0.3867 0.121 Uiso calc R 1 B 2
H H34C 0.2187 0.9532 0.3688 0.121 Uiso calc R 1 B 2
O O2 0.3058(8) 0.3018(9) 0.1768(3) 0.056(2) Uani d PU 0.372(13) A 2
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'
Sn Sn -0.6537 1.4246 '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_publ_flag
Sn2 C34 H34C 109.5 ?
Sn2 C34 H34B 109.5 ?
Sn2 C34 H34A 109.5 ?
Sn2 C33 H33C 109.5 ?
Sn2 C33 H33B 109.5 ?
Sn2 C33 H33A 109.5 ?
Sn1 C32 H32C 109.5 ?
Sn1 C32 H32B 109.5 ?
Sn1 C32 H32A 109.5 ?
Sn1 C31 H31C 109.5 ?
Sn1 C31 H31B 109.5 ?
Sn1 C31 H31A 109.5 ?
O4 Sn2 S1 158.67(8) y
O4 Sn2 N4 81.58(10) ?
O4 Sn2 C34 91.69(16) ?
O4 Sn2 C33 91.24(18) ?
O4 C3 C4 119.5(4) ?
O4 C3 C2 122.6(3) ?
O3 C11 C12 117.7(3) ?
O3 C11 C10 122.2(3) ?
O2A C18 C19 120.4(4) ?
O2 Sn1 S2 154.8(2) y
O2 Sn1 N8 83.5(2) ?
O2 Sn1 C32 82.0(3) ?
O2 Sn1 C31 104.3(4) ?
O2 C18 O2A 30.4(4) ?
O2 C18 C19 116.6(5) ?
O2 C18 C17 122.0(5) ?
O1 C26 C27 118.3(4) ?
O1 C26 C25 121.8(4) ?
N8 Sn1 S2 76.99(8) ?
N8 C16 H16 115.7 ?
N8 C16 C17 128.5(3) ?
N7 N8 Sn1 120.9(2) ?
N7 C23 S2 127.5(3) ?
N7 C23 N6 113.7(3) ?
N6 C23 S2 118.7(3) ?
N5 N6 H6N 119.3 ?
N5 N6 C23 121.4(3) ?
N5 C24 H24 119.1 ?
N5 C24 C25 121.8(3) ?
N4 Sn2 S1 77.32(7) ?
N4 C1 H1A 116.2 ?
N4 C1 C2 127.7(3) ?
N3 N4 Sn2 120.3(2) ?
N3 C8 S1 128.6(3) ?
N3 C8 N2 114.1(3) ?
N2 C8 S1 117.3(3) ?
N1 N2 H2N 120.4 ?
N1 N2 C8 119.3(3) ?
N1 C9 H9 120.1 ?
N1 C9 C10 119.9(3) ?
H34B C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34A C34 H34B 109.5 ?
H33B C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33A C33 H33B 109.5 ?
H32B C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32A C32 H32B 109.5 ?
H31B C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31A C31 H31B 109.5 ?
C9 N1 N2 120.1(3) ?
C8 S1 Sn2 95.30(12) y
C8 N3 N4 115.2(3) ?
C8 N2 H2N 120.4 ?
C7 C6 H6 120.5 ?
C7 C6 C5 118.9(4) ?
C7 C2 C3 119.2(3) ?
C7 C2 C1 117.3(3) ?
C6 C7 H7 119.3 ?
C6 C7 C2 121.4(4) ?
C6 C5 H5 119.4 ?
C5 C6 H6 120.5 ?
C5 C4 H4 119.3 ?
C5 C4 C3 121.4(4) ?
C4 C5 H5 119.4 ?
C4 C5 C6 121.2(4) ?
C34 Sn2 S1 98.34(13) ?
C34 Sn2 N4 110.01(16) ?
C33 Sn2 S1 97.67(14) ?
C33 Sn2 N4 123.11(16) ?
C33 Sn2 C34 126.6(2) y
C32 Sn1 S2 95.48(15) ?
C32 Sn1 N8 123.34(15) ?
C32 Sn1 C31 125.23(19) y
C31 Sn1 S2 97.61(16) ?
C31 Sn1 N8 111.41(16) ?
C30 C29 H29 120.3 ?
C30 C25 C24 119.3(4) ?
C3 O4 Sn2 132.6(2) y
C3 C4 H4 119.3 ?
C3 C2 C1 123.4(3) ?
C29 C30 H30 119.4 ?
C29 C30 C25 121.3(5) ?
C29 C28 H28 119.8 ?
C28 C29 H29 120.3 ?
C28 C29 C30 119.5(5) ?
C28 C27 H27 119.4 ?
C28 C27 C26 121.2(5) ?
C27 C28 H28 119.8 ?
C27 C28 C29 120.3(5) ?
C27 C26 C25 119.9(4) ?
C26 O1 H1 109.5 ?
C26 C27 H27 119.4 ?
C26 C25 C30 117.8(4) ?
C26 C25 C24 122.9(4) ?
C25 C30 H30 119.4 ?
C25 C24 H24 119.1 ?
C24 N5 N6 118.2(3) ?
C23 S2 Sn1 94.52(12) y
C23 N7 N8 117.2(3) ?
C23 N6 H6N 119.3 ?
C22 C21 H21 120.5 ?
C22 C17 C16 117.3(3) ?
C21 C22 H22 119.5 ?
C21 C22 C17 121.1(4) ?
C21 C20 H20 119.3 ?
C20 C21 H21 120.5 ?
C20 C21 C22 119.1(4) ?
C20 C19 H19 119.4 ?
C20 C19 C18 121.1(5) ?
C2 C7 H7 119.3 ?
C2 C3 C4 117.8(4) ?
C2 C1 H1A 116.2 ?
C19 C20 H20 119.3 ?
C19 C20 C21 121.4(4) ?
C18 O2 Sn1 132.9(6) y
C18 C19 H19 119.4 ?
C18 C17 C22 119.0(4) ?
C18 C17 C16 123.7(3) ?
C17 C22 H22 119.5 ?
C17 C18 O2A 119.5(4) ?
C17 C18 C19 118.3(4) ?
C17 C16 H16 115.7 ?
C16 N8 Sn1 126.0(2) ?
C16 N8 N7 113.1(3) ?
C15 C14 H14 119.9 ?
C15 C14 C13 120.2(4) ?
C15 C10 C9 120.0(3) ?
C14 C15 H15 119.4 ?
C14 C15 C10 121.2(4) ?
C14 C13 H13 120.1 ?
C13 C14 H14 119.9 ?
C13 C12 H12 119.6 ?
C13 C12 C11 120.8(4) ?
C12 C13 H13 120.1 ?
C12 C13 C14 119.9(4) ?
C12 C11 C10 120.1(3) ?
C11 O3 H3 109.5 ?
C11 C12 H12 119.6 ?
C11 C10 C9 122.1(3) ?
C11 C10 C15 117.8(3) ?
C10 C9 H9 120.1 ?
C10 C15 H15 119.4 ?
C1 N4 Sn2 126.4(2) ?
C1 N4 N3 113.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O2 2.091(7) y
Sn1 C32 2.108(4) y
Sn1 C31 2.110(5) y
Sn1 N8 2.193(3) y
Sn1 S2 2.5805(10) y
Sn2 O4 2.095(3) y
Sn2 C33 2.110(4) y
Sn2 C34 2.110(4) y
Sn2 N4 2.218(3) y
Sn2 S1 2.5393(10) y
S1 C8 1.722(4) y
S2 C23 1.729(3) y
O1 C26 1.356(5) ?
O1 H1 0.8200 ?
O2A C18 1.396(7) ?
O3 C11 1.353(4) ?
O3 H3 0.8200 ?
O4 C3 1.310(5) ?
N1 C9 1.286(4) ?
N1 N2 1.350(4) ?
N2 C8 1.370(4) ?
N2 H2N 0.8600 ?
N3 C8 1.308(4) ?
N3 N4 1.406(4) ?
N4 C1 1.293(4) ?
N5 C24 1.282(4) ?
N5 N6 1.361(4) ?
N6 C23 1.368(4) ?
N6 H6N 0.8600 ?
N7 C23 1.295(4) ?
N7 N8 1.390(4) ?
N8 C16 1.298(4) ?
C1 C2 1.439(5) ?
C1 H1A 0.9300 ?
C2 C7 1.396(5) ?
C2 C3 1.401(5) ?
C3 C4 1.407(5) ?
C4 C5 1.344(6) ?
C4 H4 0.9300 ?
C5 C6 1.382(6) ?
C5 H5 0.9300 ?
C6 C7 1.367(6) ?
C6 H6 0.9300 ?
C7 H7 0.9300 ?
C9 C10 1.449(5) ?
C9 H9 0.9300 ?
C10 C11 1.391(5) ?
C10 C15 1.394(5) ?
C11 C12 1.386(5) ?
C12 C13 1.359(5) ?
C12 H12 0.9300 ?
C13 C14 1.372(6) ?
C13 H13 0.9300 ?
C14 C15 1.366(6) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 C17 1.425(5) ?
C16 H16 0.9300 ?
C17 C18 1.393(5) ?
C17 C22 1.407(5) ?
C18 O2 1.311(8) ?
C18 C19 1.403(6) ?
C19 C20 1.352(7) ?
C19 H19 0.9300 ?
C20 C21 1.369(7) ?
C20 H20 0.9300 ?
C21 C22 1.371(6) ?
C21 H21 0.9300 ?
C22 H22 0.9300 ?
C24 C25 1.438(5) ?
C24 H24 0.9300 ?
C25 C26 1.391(6) ?
C25 C30 1.397(5) ?
C26 C27 1.385(6) ?
C27 C28 1.356(7) ?
C27 H27 0.9300 ?
C28 C29 1.367(7) ?
C28 H28 0.9300 ?
C29 C30 1.382(6) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 H31A 0.9600 ?
C31 H31B 0.9600 ?
C31 H31C 0.9600 ?
C32 H32A 0.9600 ?
C32 H32B 0.9600 ?
C32 H32C 0.9600 ?
C33 H33A 0.9600 ?
C33 H33B 0.9600 ?
C33 H33C 0.9600 ?
C34 H34A 0.9600 ?
C34 H34B 0.9600 ?
C34 H34C 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
O3 H3 N1 . 0.82 1.87 2.589(4) 146.2 y
O1 H1 N5 . 0.82 1.92 2.636(4) 146.2 y
N2 H2N N7 4_566 0.86 2.10 2.949(4) 171.0 y
N6 H6N N3 4_565 0.86 2.33 3.155(4) 160.7 y
