#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/73/2227325.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_2227325
loop_
_publ_author_name
'Abdul Halim, Siti Nadiah'
'Ali, Hapipah Mohd'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[N'-(2-oxo-1H-indol-3-ylidene)thiophene-2-carbohydrazidato-κ³O,N',O']zinc(II)
 N,N-dimethylformide monosolvate monohydrate
;
_journal_coeditor_code           CI5163
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1438
_journal_paper_doi               10.1107/S1600536810039504
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C13 H8 N3 O2 S)2], C3 H7 N O, H2 O'
_chemical_formula_moiety         '[Zn (C13 H8 N3 O2 S)2], C3 H7 N O, H2 O'
_chemical_formula_sum            'C29 H25 N7 O6 S2 Zn'
_chemical_formula_weight         697.05
_chemical_name_systematic
;
Bis[N'-(2-oxo-1H-indol-3-ylidene)thiophene-2-carbohydrazidato-
κ³O,N',O']zinc(II)
N,N-dimethylformide monosolvate monohydrate
;
_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-97
_cell_angle_alpha                105.9130(10)
_cell_angle_beta                 100.5310(10)
_cell_angle_gamma                114.7540(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5250(8)
_cell_length_b                   12.0656(8)
_cell_length_c                   13.4643(9)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      2.6
_cell_volume                     1537.25(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13275
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                3036
_reflns_number_total             6630
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci5163.cif
_cod_data_source_block           I
_cod_database_code               2227325
_cod_database_fobs_code          2227325
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.50562(6) 0.34927(6) 0.74919(5) 0.0638(3) Uani d . 1 . .
S S1 0.91009(13) 0.79052(15) 1.01272(12) 0.0733(4) Uani d . 1 . .
S S2 0.6067(6) 0.0742(6) 0.9286(3) 0.1011(11) Uani d PDU 0.50 A 1
C C14 0.6512(13) -0.0461(12) 0.9100(13) 0.100(4) Uani d PDU 0.50 A 1
H H14 0.6557 -0.0852 0.9602 0.120 Uiso calc PR 0.50 A 1
C C15 0.6802(16) -0.0815(17) 0.8139(11) 0.079(3) Uani d PDU 0.50 A 1
H H15 0.7059 -0.1449 0.7903 0.095 Uiso calc PR 0.50 A 1
C C16 0.6622(12) -0.0003(13) 0.7586(16) 0.0770(8) Uani d PDU 0.50 A 1
H H16 0.6759 -0.0058 0.6919 0.092 Uiso calc PR 0.50 A 1
S S2' 0.6837(4) -0.0034(4) 0.7590(5) 0.0770(8) Uani d PD 0.50 A 2
C C14' 0.6977(14) -0.0544(14) 0.8662(9) 0.079(3) Uani d PD 0.50 A 2
H H14' 0.7307 -0.1121 0.8699 0.095 Uiso calc PR 0.50 A 2
C C15' 0.6541(17) 0.0001(16) 0.9468(15) 0.100(4) Uani d PD 0.50 A 2
H H15' 0.6533 -0.0146 1.0110 0.120 Uiso calc PR 0.50 A 2
C C16' 0.6114(16) 0.0819(19) 0.9129(10) 0.1011(11) Uani d PD 0.50 A 2
H H16' 0.5783 0.1286 0.9546 0.121 Uiso calc PR 0.50 A 2
O O1 0.6775(3) 0.5329(3) 0.8550(3) 0.0683(10) Uani d . 1 . .
O O2 0.2678(3) 0.2050(3) 0.6643(3) 0.0664(10) Uani d . 1 . .
O O3 0.5375(4) 0.2324(4) 0.8228(3) 0.0671(10) Uani d . 1 . .
O O4 0.4945(4) 0.4247(4) 0.5989(3) 0.0678(10) Uani d . 1 . .
O O5 0.2073(8) 0.2034(7) 0.3516(6) 0.171(3) Uani d DU 1 . .
O O1W 0.1468(5) 0.0147(4) 0.4424(3) 0.0953(13) Uani d D 1 . .
H H1W1 0.184(7) 0.054(6) 0.5112(12) 0.143 Uiso d D 1 . .
H H1W2 0.101(7) 0.048(7) 0.421(5) 0.143 Uiso d D 1 . .
N N1 0.5088(4) 0.5749(4) 0.9029(3) 0.0581(10) Uani d . 1 . .
N N2 0.4269(4) 0.4546(4) 0.8249(3) 0.0560(10) Uani d . 1 . .
N N3 0.0860(4) 0.2331(4) 0.6887(3) 0.0613(11) Uani d D 1 . .
H H3N 0.014(3) 0.163(3) 0.648(3) 0.074 Uiso d D 1 . .
N N4 0.6067(4) 0.1698(4) 0.6741(3) 0.0502(10) Uani d . 1 . .
N N5 0.5693(4) 0.2512(4) 0.6455(3) 0.0511(10) Uani d . 1 . .
N N6 0.5631(5) 0.3803(5) 0.4471(4) 0.0640(11) Uani d D 1 . .
H H6N 0.556(5) 0.440(4) 0.431(4) 0.077 Uiso d D 1 . .
N N7 0.1188(7) 0.3387(6) 0.3769(6) 0.112(2) Uani d DU 1 . .
C C1 0.9569(7) 0.9300(6) 1.1235(5) 0.0846(18) Uani d . 1 . .
H H1 1.0461 0.9988 1.1607 0.102 Uiso calc R 1 . .
C C2 0.8526(7) 0.9290(6) 1.1500(5) 0.0799(17) Uani d . 1 . .
H H2 0.8608 0.9973 1.2089 0.096 Uiso calc R 1 . .
C C3 0.7278(6) 0.8158(6) 1.0816(4) 0.0638(14) Uani d . 1 . .
H H3B 0.6448 0.8003 1.0900 0.077 Uiso calc R 1 . .
C C4 0.7431(5) 0.7305(5) 1.0006(4) 0.0515(12) Uani d . 1 . .
C C5 0.6426(5) 0.6058(5) 0.9145(4) 0.0548(12) Uani d . 1 . .
C C6 0.2177(5) 0.2683(5) 0.7082(4) 0.0575(13) Uani d . 1 . .
C C7 0.2954(5) 0.4045(5) 0.7958(4) 0.0524(12) Uani d . 1 . .
C C8 0.1993(5) 0.4411(5) 0.8260(4) 0.0530(12) Uani d . 1 . .
C C9 0.2121(5) 0.5509(5) 0.9032(4) 0.0631(14) Uani d . 1 . .
H H9 0.2972 0.6224 0.9490 0.076 Uiso calc R 1 . .
C C10 0.0925(6) 0.5518(6) 0.9109(5) 0.0765(16) Uani d . 1 . .
H H10 0.0975 0.6246 0.9624 0.092 Uiso calc R 1 . .
C C11 -0.0324(6) 0.4443(7) 0.8419(5) 0.0742(16) Uani d . 1 . .
H H11 -0.1103 0.4473 0.8477 0.089 Uiso calc R 1 . .
C C12 -0.0470(5) 0.3327(6) 0.7647(5) 0.0659(15) Uani d . 1 . .
H H12 -0.1322 0.2607 0.7199 0.079 Uiso calc R 1 . .
C C13 0.0711(5) 0.3333(5) 0.7572(4) 0.0553(12) Uani d . 1 . .
C C17 0.6223(5) 0.0882(5) 0.8126(4) 0.0690(15) Uani d D 1 . .
C C18 0.5854(4) 0.1691(5) 0.7701(4) 0.0543(12) Uani d . 1 A .
C C19 0.5399(5) 0.3688(5) 0.5400(4) 0.0553(12) Uani d . 1 . .
C C20 0.5817(4) 0.2732(5) 0.5581(4) 0.0505(11) Uani d . 1 . .
C C21 0.6287(5) 0.2316(5) 0.4702(4) 0.0542(12) Uani d . 1 . .
C C22 0.6786(5) 0.1459(5) 0.4447(4) 0.0648(14) Uani d . 1 . .
H H22 0.6872 0.1001 0.4884 0.078 Uiso calc R 1 . .
C C23 0.7155(6) 0.1303(7) 0.3521(5) 0.0864(18) Uani d . 1 . .
H H23 0.7499 0.0733 0.3333 0.104 Uiso calc R 1 . .
C C24 0.7022(7) 0.1980(7) 0.2870(5) 0.092(2) Uani d . 1 . .
H H24 0.7275 0.1847 0.2249 0.111 Uiso calc R 1 . .
C C25 0.6524(6) 0.2849(6) 0.3109(5) 0.0785(17) Uani d . 1 . .
H H25 0.6436 0.3303 0.2668 0.094 Uiso calc R 1 . .
C C26 0.6166(5) 0.3001(5) 0.4041(4) 0.0630(14) Uani d . 1 . .
C C27 0.1813(11) 0.2814(11) 0.3207(9) 0.178(5) Uani d DU 1 . .
H H27 0.2033 0.3002 0.2619 0.214 Uiso calc R 1 . .
C C28 0.1061(10) 0.3139(10) 0.4682(8) 0.179(4) Uani d DU 1 . .
H H28A 0.1924 0.3332 0.5134 0.268 Uiso calc R 1 . .
H H28B 0.0408 0.2223 0.4468 0.268 Uiso calc R 1 . .
H H28C 0.0760 0.3689 0.5087 0.268 Uiso calc R 1 . .
C C29 0.0861(11) 0.4222(11) 0.3410(10) 0.221(5) Uani d DU 1 . .
H H29A 0.0275 0.3750 0.2656 0.331 Uiso calc R 1 . .
H H29B 0.1677 0.4969 0.3474 0.331 Uiso calc R 1 . .
H H29C 0.0405 0.4527 0.3851 0.331 Uiso calc R 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'
Zn Zn 0.2839 1.4301 '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
N2 Zn1 N5 . . 167.72(15) ?
N2 Zn1 O3 . . 114.39(14) ?
N5 Zn1 O3 . . 77.23(14) ?
N2 Zn1 O1 . . 76.24(16) ?
N5 Zn1 O1 . . 106.84(14) ?
O3 Zn1 O1 . . 98.83(15) ?
N2 Zn1 O2 . . 76.55(15) ?
N5 Zn1 O2 . . 99.15(14) ?
O3 Zn1 O2 . . 95.14(14) ?
O1 Zn1 O2 . . 152.62(13) ?
N2 Zn1 O4 . . 92.75(13) ?
N5 Zn1 O4 . . 75.43(14) ?
O3 Zn1 O4 . . 152.55(13) ?
O1 Zn1 O4 . . 91.31(13) ?
O2 Zn1 O4 . . 86.90(12) ?
C4 S1 C1 . . 91.4(3) ?
C17 S2 C14 . . 92.9(8) ?
C15 C14 S2 . . 115.0(15) ?
C15 C14 H14 . . 122.5 ?
S2 C14 H14 . . 122.5 ?
C14 C15 C16 . . 106.1(19) ?
C14 C15 H15 . . 126.9 ?
C16 C15 H15 . . 126.9 ?
C17 C16 C15 . . 115.3(18) ?
C17 C16 H16 . . 122.3 ?
C15 C16 H16 . . 122.3 ?
C17 S2' C14' . . 93.3(8) ?
C15' C14' S2' . . 112.7(15) ?
C15' C14' H14' . . 123.6 ?
S2' C14' H14' . . 123.6 ?
C14' C15' C16' . . 107(2) ?
C14' C15' H15' . . 126.3 ?
C16' C15' H15' . . 126.3 ?
C17 C16' C15' . . 115.7(19) ?
C17 C16' H16' . . 122.1 ?
C15' C16' H16' . . 122.1 ?
C5 O1 Zn1 . . 110.2(3) ?
C6 O2 Zn1 . . 104.5(3) ?
C18 O3 Zn1 . . 110.5(3) ?
C19 O4 Zn1 . . 103.2(3) ?
H1W1 O1W H1W2 . . 108.7(19) ?
N2 N1 C5 . . 108.4(4) ?
C7 N2 N1 . . 120.2(4) ?
C7 N2 Zn1 . . 119.8(4) ?
N1 N2 Zn1 . . 120.0(3) ?
C6 N3 C13 . . 111.3(4) ?
C6 N3 H3N . . 133(4) ?
C13 N3 H3N . . 116(4) ?
N5 N4 C18 . . 108.0(4) ?
C20 N5 N4 . . 121.4(4) ?
C20 N5 Zn1 . . 120.7(3) ?
N4 N5 Zn1 . . 117.8(3) ?
C19 N6 C26 . . 111.1(4) ?
C19 N6 H6N . . 117(4) ?
C26 N6 H6N . . 131(4) ?
C28 N7 C27 . . 115.1(8) ?
C28 N7 C29 . . 127.0(10) ?
C27 N7 C29 . . 117.7(9) ?
C2 C1 S1 . . 112.2(5) ?
C2 C1 H1 . . 123.9 ?
S1 C1 H1 . . 123.9 ?
C1 C2 C3 . . 113.9(6) ?
C1 C2 H2 . . 123.1 ?
C3 C2 H2 . . 123.1 ?
C4 C3 C2 . . 111.7(5) ?
C4 C3 H3B . . 124.1 ?
C2 C3 H3B . . 124.1 ?
C3 C4 C5 . . 129.6(5) ?
C3 C4 S1 . . 110.8(4) ?
C5 C4 S1 . . 119.6(4) ?
O1 C5 N1 . . 124.8(5) ?
O1 C5 C4 . . 120.5(4) ?
N1 C5 C4 . . 114.7(5) ?
O2 C6 N3 . . 129.0(5) ?
O2 C6 C7 . . 125.4(4) ?
N3 C6 C7 . . 105.6(5) ?
N2 C7 C8 . . 138.3(5) ?
N2 C7 C6 . . 113.8(4) ?
C8 C7 C6 . . 107.9(4) ?
C9 C8 C13 . . 121.1(5) ?
C9 C8 C7 . . 133.6(5) ?
C13 C8 C7 . . 105.4(4) ?
C8 C9 C10 . . 117.8(5) ?
C8 C9 H9 . . 121.1 ?
C10 C9 H9 . . 121.1 ?
C11 C10 C9 . . 119.9(6) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C12 C11 C10 . . 123.0(5) ?
C12 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
C11 C12 C13 . . 116.7(5) ?
C11 C12 H12 . . 121.6 ?
C13 C12 H12 . . 121.6 ?
C12 C13 N3 . . 128.7(5) ?
C12 C13 C8 . . 121.5(5) ?
N3 C13 C8 . . 109.7(4) ?
C16' C17 C16 . . 112.4(14) ?
C16' C17 C18 . . 121.4(11) ?
C16 C17 C18 . . 126.0(10) ?
C16' C17 S2' . . 110.9(11) ?
C18 C17 S2' . . 127.6(4) ?
C16 C17 S2 . . 110.6(10) ?
C18 C17 S2 . . 123.1(5) ?
S2' C17 S2 . . 109.3(4) ?
O3 C18 N4 . . 126.4(4) ?
O3 C18 C17 . . 118.7(5) ?
N4 C18 C17 . . 114.9(5) ?
O4 C19 N6 . . 128.6(5) ?
O4 C19 C20 . . 125.8(4) ?
N6 C19 C20 . . 105.6(4) ?
N5 C20 C21 . . 137.5(4) ?
N5 C20 C19 . . 114.7(4) ?
C21 C20 C19 . . 107.8(4) ?
C22 C21 C26 . . 120.6(5) ?
C22 C21 C20 . . 133.6(5) ?
C26 C21 C20 . . 105.8(4) ?
C21 C22 C23 . . 117.7(6) ?
C21 C22 H22 . . 121.1 ?
C23 C22 H22 . . 121.1 ?
C22 C23 C24 . . 121.1(6) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C25 . . 122.3(6) ?
C23 C24 H24 . . 118.8 ?
C25 C24 H24 . . 118.8 ?
C26 C25 C24 . . 116.0(6) ?
C26 C25 H25 . . 122.0 ?
C24 C25 H25 . . 122.0 ?
C25 C26 C21 . . 122.2(6) ?
C25 C26 N6 . . 128.1(5) ?
C21 C26 N6 . . 109.7(4) ?
O5 C27 N7 . . 117.4(10) ?
O5 C27 H27 . . 121.3 ?
N7 C27 H27 . . 121.3 ?
N7 C28 H28A . . 109.5 ?
N7 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N7 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N7 C29 H29A . . 109.5 ?
N7 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
N7 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 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
Zn1 O1 . 2.103(3) yes
Zn1 O2 . 2.370(3) yes
Zn1 O3 . 2.043(3) yes
Zn1 O4 . 2.440(3) yes
Zn1 N2 . 2.017(4) yes
Zn1 N5 . 2.022(4) yes
S1 C4 . 1.705(5) ?
S1 C1 . 1.708(6) ?
S2 C17 . 1.650(6) ?
S2 C14 . 1.703(9) ?
C14 C15 . 1.394(10) ?
C14 H14 . 0.93 ?
C15 C16 . 1.440(10) ?
C15 H15 . 0.93 ?
C16 C17 . 1.410(10) ?
C16 H16 . 0.93 ?
S2' C17 . 1.627(6) ?
S2' C14' . 1.724(9) ?
C14' C15' . 1.395(10) ?
C14' H14' . 0.93 ?
C15' C16' . 1.413(10) ?
C15' H15' . 0.93 ?
C16' C17 . 1.397(10) ?
C16' H16' . 0.93 ?
O1 C5 . 1.267(5) ?
O2 C6 . 1.231(6) ?
O3 C18 . 1.261(5) ?
O4 C19 . 1.230(5) ?
O5 C27 . 1.246(8) ?
O1W H1W1 . 0.842(11) ?
O1W H1W2 . 0.842(11) ?
N1 N2 . 1.325(5) ?
N1 C5 . 1.394(6) ?
N2 C7 . 1.304(6) ?
N3 C6 . 1.343(6) ?
N3 C13 . 1.400(7) ?
N3 H3N . 0.837(11) ?
N4 N5 . 1.341(5) ?
N4 C18 . 1.361(6) ?
N5 C20 . 1.295(6) ?
N6 C19 . 1.357(6) ?
N6 C26 . 1.404(7) ?
N6 H6N . 0.837(11) ?
N7 C28 . 1.360(7) ?
N7 C27 . 1.378(8) ?
N7 C29 . 1.382(8) ?
C1 C2 . 1.311(8) ?
C1 H1 . 0.93 ?
C2 C3 . 1.402(8) ?
C2 H2 . 0.93 ?
C3 C4 . 1.373(7) ?
C3 H3B . 0.93 ?
C4 C5 . 1.429(7) ?
C6 C7 . 1.487(7) ?
C7 C8 . 1.437(6) ?
C8 C9 . 1.372(7) ?
C8 C13 . 1.401(7) ?
C9 C10 . 1.406(7) ?
C9 H9 . 0.93 ?
C10 C11 . 1.380(8) ?
C10 H10 . 0.93 ?
C11 C12 . 1.378(8) ?
C11 H11 . 0.93 ?
C12 C13 . 1.381(7) ?
C12 H12 . 0.93 ?
C17 C18 . 1.425(6) ?
C19 C20 . 1.483(6) ?
C20 C21 . 1.443(6) ?
C21 C22 . 1.376(7) ?
C21 C26 . 1.396(7) ?
C22 C23 . 1.378(7) ?
C22 H22 . 0.93 ?
C23 C24 . 1.381(8) ?
C23 H23 . 0.93 ?
C24 C25 . 1.385(9) ?
C24 H24 . 0.93 ?
C25 C26 . 1.381(7) ?
C25 H25 . 0.93 ?
C27 H27 . 0.93 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
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
O1W H1w1 O2 . 0.840(10) 2.06(3) 2.859(5) 158(6) yes
O1W H1w2 O5 . 0.840(10) 2.31(8) 2.771(9) 115(7) yes
N3 H3N O1W 2_556 0.840(10) 1.980(10) 2.813(6) 173(5) yes
N6 H6N O4 2_666 0.840(10) 2.06(2) 2.884(5) 169(5) yes
