#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102788.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_8102788
loop_
_publ_author_name
'Ya-Zhou Xu'
'Wei-Ping Tang'
_publ_section_title
;
 Crystal structure of catena-bis(hydrogen
 5-tert-butylisophthalato)-[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]zinc(II)
 --- 2,5-bis(4-pyridyl)-1,3,4-thiadiazole (1:1),
 Zn(C12H13O4)2(C12H8N4S) · C12H8N4S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              444
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C48 H42 N8 O8 S2 Zn'
_chemical_formula_weight         988.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.220(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2030(9)
_cell_length_b                   17.855(2)
_cell_length_c                   37.092(4)
_cell_measurement_reflns_used    3305
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.53
_cell_volume                     4757.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35899
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8848
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+10.4337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                5734
_reflns_number_total             8848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3092.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4757.3(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C22 C 0.711(4) 0.4192(13) 0.4136(5) 0.097(3) Uani 0.40(2) 1 d PGU A 1
H22A H 0.5800 0.4182 0.4164 0.146 Uiso 0.40(2) 1 calc PR A 1
H22B H 0.7647 0.4634 0.4249 0.146 Uiso 0.40(2) 1 calc PR A 1
H22C H 0.7687 0.3756 0.4248 0.146 Uiso 0.40(2) 1 calc PR A 1
C23 C 0.657(3) 0.4944(10) 0.3576(7) 0.091(3) Uani 0.40(2) 1 d PGU A 1
H23A H 0.5237 0.4917 0.3567 0.137 Uiso 0.40(2) 1 calc PR A 1
H23B H 0.6964 0.5000 0.3336 0.137 Uiso 0.40(2) 1 calc PR A 1
H23C H 0.6990 0.5366 0.3721 0.137 Uiso 0.40(2) 1 calc PR A 1
C24 C 0.954(3) 0.4252(14) 0.3693(6) 0.079(3) Uani 0.40(2) 1 d PGU A 1
H24A H 1.0098 0.4632 0.3849 0.119 Uiso 0.40(2) 1 calc PR A 1
H24B H 0.9693 0.4380 0.3446 0.119 Uiso 0.40(2) 1 calc PR A 1
H24C H 1.0125 0.3779 0.3749 0.119 Uiso 0.40(2) 1 calc PR A 1
C22' C 0.604(2) 0.4834(8) 0.3751(5) 0.097(3) Uani 0.60(2) 1 d PU A 2
H22D H 0.5097 0.4716 0.3911 0.146 Uiso 0.60(2) 1 calc PR A 2
H22E H 0.5481 0.4905 0.3511 0.146 Uiso 0.60(2) 1 calc PR A 2
H22F H 0.6672 0.5285 0.3831 0.146 Uiso 0.60(2) 1 calc PR A 2
C23' C 0.923(3) 0.4501(10) 0.3605(4) 0.091(3) Uani 0.60(2) 1 d PU A 2
H23D H 0.9628 0.4938 0.3740 0.137 Uiso 0.60(2) 1 calc PR A 2
H23E H 0.8989 0.4631 0.3355 0.137 Uiso 0.60(2) 1 calc PR A 2
H23F H 1.0180 0.4125 0.3629 0.137 Uiso 0.60(2) 1 calc PR A 2
C24' C 0.794(2) 0.3907(9) 0.4149(3) 0.079(3) Uani 0.60(2) 1 d PU A 2
H24D H 0.8136 0.4327 0.4308 0.119 Uiso 0.60(2) 1 calc PR A 2
H24E H 0.9050 0.3610 0.4154 0.119 Uiso 0.60(2) 1 calc PR A 2
H24F H 0.6932 0.3607 0.4226 0.119 Uiso 0.60(2) 1 calc PR A 2
Zn1 Zn 0.93831(7) 0.23007(3) 0.212365(14) 0.03428(15) Uani 1 1 d . . .
S1 S 1.74142(18) -0.02283(8) 0.24250(3) 0.0484(3) Uani 1 1 d . . .
S2 S 0.23448(19) 0.02161(8) 0.39573(4) 0.0538(4) Uani 1 1 d . . .
O1 O 0.7657(5) 0.2313(2) 0.16990(9) 0.0564(9) Uani 1 1 d . . .
O2 O 1.0135(5) 0.1875(2) 0.14549(9) 0.0625(11) Uani 1 1 d . . .
O3 O 0.2362(5) 0.3152(2) 0.09083(9) 0.0628(11) Uani 1 1 d . . .
H3 H 0.1295 0.3302 0.0863 0.094 Uiso 1 1 calc R . .
O4 O 0.2231(5) 0.2965(3) 0.03151(10) 0.0797(14) Uani 1 1 d . . .
O5 O 0.8475(4) 0.27803(18) 0.25543(8) 0.0424(8) Uani 1 1 d . . .
O6 O 0.6947(5) 0.1720(2) 0.25995(10) 0.0605(10) Uani 1 1 d . . .
O7 O 0.1514(6) 0.1800(3) 0.33810(11) 0.0860(15) Uani 1 1 d . . .
O8 O 0.1846(6) 0.2492(2) 0.38717(10) 0.0733(13) Uani 1 1 d . . .
H8 H 0.0904 0.2267 0.3920 0.110 Uiso 1 1 calc R . .
N1 N 1.1094(5) 0.1401(2) 0.22702(10) 0.0386(9) Uani 1 1 d . . .
N2 N 1.5734(6) -0.0211(3) 0.30012(11) 0.0631(14) Uani 1 1 d . . .
N3 N 1.7342(6) -0.0614(3) 0.30758(12) 0.0667(14) Uani 1 1 d . . .
N4 N 2.3378(5) -0.1939(2) 0.28815(10) 0.0387(9) Uani 1 1 d . . .
N5 N -0.4121(6) -0.1191(2) 0.41924(12) 0.0502(11) Uani 1 1 d . . .
N6 N 0.8829(6) 0.1771(3) 0.40517(13) 0.0588(12) Uani 1 1 d . . .
N7 N 0.1718(8) 0.0203(4) 0.46085(14) 0.102(2) Uani 1 1 d . . .
N8 N 0.3338(8) 0.0593(4) 0.45946(14) 0.102(2) Uani 1 1 d . . .
C1 C 0.7428(6) 0.2078(3) 0.10661(12) 0.0382(11) Uani 1 1 d . . .
C2 C 0.5696(6) 0.2414(3) 0.10218(12) 0.0402(11) Uani 1 1 d . . .
H2 H 0.5138 0.2608 0.1220 0.048 Uiso 1 1 calc R . .
C3 C 0.4795(6) 0.2459(3) 0.06774(12) 0.0413(12) Uani 1 1 d . . .
C4 C 0.5595(7) 0.2143(3) 0.03871(13) 0.0496(14) Uani 1 1 d . . .
H4 H 0.4966 0.2170 0.0159 0.059 Uiso 1 1 calc R . .
C5 C 0.7327(7) 0.1783(3) 0.04244(12) 0.0434(12) Uani 1 1 d . . .
C6 C 0.8230(7) 0.1772(3) 0.07694(13) 0.0434(12) Uani 1 1 d . . .
H6 H 0.9403 0.1554 0.0803 0.052 Uiso 1 1 calc R . .
C7 C 0.8490(7) 0.2073(3) 0.14275(14) 0.0438(12) Uani 1 1 d . . .
C8 C 0.3009(7) 0.2879(3) 0.06125(14) 0.0505(14) Uani 1 1 d . . .
C9 C 0.8130(8) 0.1429(3) 0.00949(14) 0.0588(15) Uani 1 1 d . . .
C10 C 0.6820(10) 0.0809(4) -0.00476(19) 0.104(3) Uani 1 1 d . . .
H10A H 0.6610 0.0466 0.0145 0.156 Uiso 1 1 calc R . .
H10B H 0.7369 0.0546 -0.0239 0.156 Uiso 1 1 calc R . .
H10C H 0.5656 0.1024 -0.0138 0.156 Uiso 1 1 calc R . .
C11 C 0.8308(11) 0.2029(4) -0.01953(17) 0.106(3) Uani 1 1 d . . .
H11A H 0.8892 0.1817 -0.0396 0.159 Uiso 1 1 calc R . .
H11B H 0.9052 0.2436 -0.0096 0.159 Uiso 1 1 calc R . .
H11C H 0.7094 0.2211 -0.0276 0.159 Uiso 1 1 calc R . .
C12 C 1.0059(8) 0.1101(4) 0.01844(17) 0.085(2) Uani 1 1 d . . .
H12A H 1.0003 0.0737 0.0374 0.127 Uiso 1 1 calc R . .
H12B H 1.0905 0.1494 0.0262 0.127 Uiso 1 1 calc R . .
H12C H 1.0485 0.0864 -0.0027 0.127 Uiso 1 1 calc R . .
C13 C 0.6495(6) 0.2667(3) 0.30330(11) 0.0337(10) Uani 1 1 d . . .
C14 C 0.4865(6) 0.2362(3) 0.31419(12) 0.0364(11) Uani 1 1 d . . .
H14 H 0.4305 0.1967 0.3012 0.044 Uiso 1 1 calc R . .
C15 C 0.4059(6) 0.2637(3) 0.34411(12) 0.0411(11) Uani 1 1 d . . .
C16 C 0.4913(7) 0.3223(3) 0.36350(13) 0.0469(13) Uani 1 1 d . . .
H16 H 0.4372 0.3407 0.3837 0.056 Uiso 1 1 calc R . .
C17 C 0.6560(7) 0.3544(3) 0.35342(13) 0.0460(13) Uani 1 1 d . A .
C18 C 0.7319(6) 0.3254(3) 0.32317(12) 0.0388(11) Uani 1 1 d . . .
H18 H 0.8419 0.3459 0.3159 0.047 Uiso 1 1 calc R . .
C19 C 0.7349(6) 0.2355(3) 0.27074(12) 0.0366(11) Uani 1 1 d . . .
C20 C 0.2344(7) 0.2269(3) 0.35558(15) 0.0531(14) Uani 1 1 d . . .
C21 C 0.7434(9) 0.4196(3) 0.37518(15) 0.0666(17) Uani 1 1 d U . .
C25 C 1.1171(6) 0.1116(3) 0.26037(13) 0.0401(11) Uani 1 1 d . . .
H25 H 1.0226 0.1235 0.2752 0.048 Uiso 1 1 calc R . .
C26 C 1.2588(6) 0.0655(3) 0.27373(13) 0.0406(12) Uani 1 1 d . . .
H26 H 1.2579 0.0462 0.2970 0.049 Uiso 1 1 calc R . .
C27 C 1.4013(6) 0.0482(2) 0.25271(12) 0.0350(11) Uani 1 1 d . . .
C28 C 1.3928(7) 0.0767(3) 0.21782(13) 0.0511(14) Uani 1 1 d . . .
H28 H 1.4857 0.0657 0.2025 0.061 Uiso 1 1 calc R . .
C29 C 1.2460(7) 0.1212(3) 0.20633(14) 0.0534(14) Uani 1 1 d . . .
H29 H 1.2409 0.1394 0.1828 0.064 Uiso 1 1 calc R . .
C30 C 1.5605(6) 0.0036(3) 0.26700(13) 0.0395(11) Uani 1 1 d . . .
C31 C 1.8336(6) -0.0679(3) 0.28041(12) 0.0378(11) Uani 1 1 d . . .
C32 C 2.2759(6) -0.1613(3) 0.25689(12) 0.0393(11) Uani 1 1 d . . .
H32 H 2.3450 -0.1674 0.2369 0.047 Uiso 1 1 calc R . .
C33 C 2.1171(6) -0.1198(3) 0.25306(12) 0.0398(12) Uani 1 1 d . . .
H33 H 2.0811 -0.0979 0.2309 0.048 Uiso 1 1 calc R . .
C34 C 2.0089(6) -0.1101(2) 0.28217(12) 0.0355(11) Uani 1 1 d . . .
C35 C 2.0728(7) -0.1425(3) 0.31460(13) 0.0489(14) Uani 1 1 d . . .
H35 H 2.0060 -0.1370 0.3350 0.059 Uiso 1 1 calc R . .
C36 C 2.2364(7) -0.1831(3) 0.31654(13) 0.0470(13) Uani 1 1 d . . .
H36 H 2.2782 -0.2039 0.3386 0.056 Uiso 1 1 calc R . .
C37 C -0.3308(7) -0.0946(3) 0.39043(14) 0.0497(13) Uani 1 1 d . . .
H37 H -0.3903 -0.1027 0.3677 0.060 Uiso 1 1 calc R . .
C38 C -0.1619(7) -0.0574(3) 0.39278(14) 0.0467(13) Uani 1 1 d . . .
H38 H -0.1091 -0.0414 0.3720 0.056 Uiso 1 1 calc R . .
C39 C -0.0738(7) -0.0447(3) 0.42607(13) 0.0456(13) Uani 1 1 d . . .
C40 C -0.1563(8) -0.0705(4) 0.45609(15) 0.0666(17) Uani 1 1 d . . .
H40 H -0.0983 -0.0637 0.4791 0.080 Uiso 1 1 calc R . .
C41 C -0.3269(8) -0.1065(3) 0.45156(15) 0.0646(17) Uani 1 1 d . . .
H41 H -0.3835 -0.1225 0.4719 0.078 Uiso 1 1 calc R . .
C42 C 0.1042(7) -0.0031(3) 0.43040(13) 0.0492(13) Uani 1 1 d . . .
C43 C 0.3852(7) 0.0644(3) 0.42705(14) 0.0520(14) Uani 1 1 d . . .
C44 C 0.7780(7) 0.1451(3) 0.37896(16) 0.0560(15) Uani 1 1 d . . .
H44 H 0.8167 0.1473 0.3556 0.067 Uiso 1 1 calc R . .
C45 C 0.6133(7) 0.1084(3) 0.38432(14) 0.0521(14) Uani 1 1 d . . .
H45 H 0.5419 0.0876 0.3649 0.062 Uiso 1 1 calc R . .
C46 C 0.5571(7) 0.1032(3) 0.41875(14) 0.0485(13) Uani 1 1 d . . .
C47 C 0.6671(8) 0.1361(4) 0.44643(16) 0.0728(19) Uani 1 1 d . . .
H47 H 0.6327 0.1342 0.4701 0.087 Uiso 1 1 calc R . .
C48 C 0.8290(8) 0.1718(4) 0.43842(17) 0.0729(19) Uani 1 1 d . . .
H48 H 0.9036 0.1931 0.4572 0.087 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21 C23' H23D 109.5 . . ?
C21 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21 C24' H24D 109.5 . . ?
C21 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C21 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O1 Zn1 O5 115.12(14) . . ?
O1 Zn1 N1 123.82(16) . . ?
O5 Zn1 N1 110.58(14) . . ?
O1 Zn1 N4 115.56(15) . 2_855 ?
O5 Zn1 N4 91.56(14) . 2_855 ?
N1 Zn1 N4 93.50(15) . 2_855 ?
C30 S1 C31 87.6(2) . . ?
C42 S2 C43 87.7(2) . . ?
C7 O1 Zn1 109.0(3) . . ?
C8 O3 H3 109.5 . . ?
C19 O5 Zn1 111.3(3) . . ?
C20 O8 H8 109.5 . . ?
C29 N1 C25 117.0(4) . . ?
C29 N1 Zn1 119.6(3) . . ?
C25 N1 Zn1 121.4(3) . . ?
C30 N2 N3 111.6(4) . . ?
C31 N3 N2 113.6(4) . . ?
C36 N4 C32 116.8(4) . . ?
C36 N4 Zn1 124.2(3) . 2_845 ?
C32 N4 Zn1 118.4(3) . 2_845 ?
C41 N5 C37 118.0(4) . . ?
C44 N6 C48 117.7(5) . . ?
C42 N7 N8 114.1(5) . . ?
C43 N8 N7 112.2(5) . . ?
C2 C1 C6 120.0(4) . . ?
C2 C1 C7 120.5(4) . . ?
C6 C1 C7 119.4(4) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 C8 119.0(4) . . ?
C2 C3 C8 121.0(4) . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C9 123.4(4) . . ?
C4 C5 C9 119.9(4) . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O2 C7 O1 122.2(4) . . ?
O2 C7 C1 120.1(5) . . ?
O1 C7 C1 117.6(4) . . ?
O4 C8 O3 123.0(5) . . ?
O4 C8 C3 123.2(5) . . ?
O3 C8 C3 113.9(4) . . ?
C12 C9 C10 109.1(5) . . ?
C12 C9 C5 112.2(4) . . ?
C10 C9 C5 108.5(5) . . ?
C12 C9 C11 107.5(5) . . ?
C10 C9 C11 110.3(5) . . ?
C5 C9 C11 109.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 C19 119.7(4) . . ?
C18 C13 C19 121.5(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 C20 118.7(4) . . ?
C16 C15 C20 122.0(4) . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C21 122.8(4) . . ?
C16 C17 C21 119.9(4) . . ?
C17 C18 C13 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O6 C19 O5 123.1(4) . . ?
O6 C19 C13 120.2(4) . . ?
O5 C19 C13 116.7(4) . . ?
O7 C20 O8 122.6(5) . . ?
O7 C20 C15 123.2(5) . . ?
O8 C20 C15 114.1(5) . . ?
C22 C21 C22' 81.6(9) . . ?
C22 C21 C17 115.1(9) . . ?
C22' C21 C17 109.0(7) . . ?
C22 C21 C23' 122.9(12) . . ?
C22' C21 C23' 107.7(8) . . ?
C17 C21 C23' 114.1(7) . . ?
C22 C21 C24 111.3(10) . . ?
C22' C21 C24 127.1(10) . . ?
C17 C21 C24 110.2(10) . . ?
C23' C21 C24 21.9(8) . . ?
C22 C21 C24' 29.4(9) . . ?
C22' C21 C24' 110.7(7) . . ?
C17 C21 C24' 107.6(6) . . ?
C23' C21 C24' 107.7(8) . . ?
C24 C21 C24' 89.5(9) . . ?
C22 C21 C23 108.6(9) . . ?
C22' C21 C23 29.7(7) . . ?
C17 C21 C23 106.9(8) . . ?
C23' C21 C23 82.6(8) . . ?
C24 C21 C23 104.2(8) . . ?
C24' C21 C23 135.4(9) . . ?
N1 C25 C26 122.8(4) . . ?
N1 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 117.7(4) . . ?
C26 C27 C30 121.1(4) . . ?
C28 C27 C30 121.1(4) . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
N1 C29 C28 123.7(5) . . ?
N1 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
N2 C30 C27 121.8(4) . . ?
N2 C30 S1 113.8(4) . . ?
C27 C30 S1 124.4(4) . . ?
N3 C31 C34 122.6(4) . . ?
N3 C31 S1 113.4(4) . . ?
C34 C31 S1 123.9(3) . . ?
N4 C32 C33 123.3(4) . . ?
N4 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 117.0(4) . . ?
C35 C34 C31 118.9(4) . . ?
C33 C34 C31 124.1(4) . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N4 C36 C35 123.2(4) . . ?
N4 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
N5 C37 C38 123.0(5) . . ?
N5 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 118.4(5) . . ?
C38 C39 C42 121.5(4) . . ?
C40 C39 C42 120.1(5) . . ?
C39 C40 C41 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
N5 C41 C40 122.4(5) . . ?
N5 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
N7 C42 C39 122.3(5) . . ?
N7 C42 S2 113.0(4) . . ?
C39 C42 S2 124.7(4) . . ?
N8 C43 C46 122.3(5) . . ?
N8 C43 S2 113.0(4) . . ?
C46 C43 S2 124.7(4) . . ?
N6 C44 C45 123.5(5) . . ?
N6 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C46 C45 C44 118.8(5) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 118.1(5) . . ?
C45 C46 C43 122.5(5) . . ?
C47 C46 C43 119.4(5) . . ?
C48 C47 C46 118.9(5) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
N6 C48 C47 122.9(6) . . ?
N6 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C22 C21 1.461(19) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C21 1.592(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C21 1.55(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22' C21 1.517(14) . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' C21 1.537(15) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' C21 1.577(13) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
Zn1 O1 1.933(3) . ?
Zn1 O5 1.966(3) . ?
Zn1 N1 2.072(4) . ?
Zn1 N4 2.110(4) 2_855 ?
S1 C30 1.709(5) . ?
S1 C31 1.711(5) . ?
S2 C42 1.705(5) . ?
S2 C43 1.711(5) . ?
O1 C7 1.283(6) . ?
O2 C7 1.233(6) . ?
O3 C8 1.317(6) . ?
O3 H3 0.8200 . ?
O4 C8 1.210(6) . ?
O5 C19 1.274(5) . ?
O6 C19 1.229(5) . ?
O7 C20 1.193(6) . ?
O8 C20 1.312(6) . ?
O8 H8 0.8200 . ?
N1 C29 1.335(6) . ?
N1 C25 1.335(6) . ?
N2 C30 1.302(6) . ?
N2 N3 1.373(5) . ?
N3 C31 1.284(6) . ?
N4 C36 1.339(5) . ?
N4 C32 1.343(5) . ?
N4 Zn1 2.110(4) 2_845 ?
N5 C41 1.325(6) . ?
N5 C37 1.330(6) . ?
N6 C44 1.317(7) . ?
N6 C48 1.323(7) . ?
N7 C42 1.267(6) . ?
N7 N8 1.363(6) . ?
N8 C43 1.287(6) . ?
C1 C2 1.383(6) . ?
C1 C6 1.392(6) . ?
C1 C7 1.494(6) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 C8 1.493(6) . ?
C4 C5 1.402(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(6) . ?
C5 C9 1.527(7) . ?
C6 H6 0.9300 . ?
C9 C12 1.522(7) . ?
C9 C10 1.524(8) . ?
C9 C11 1.531(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.381(6) . ?
C13 C18 1.389(6) . ?
C13 C19 1.503(6) . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(6) . ?
C15 C20 1.488(6) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 C21 1.525(7) . ?
C18 H18 0.9300 . ?
C25 C26 1.375(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(6) . ?
C27 C30 1.463(6) . ?
C28 C29 1.366(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C34 1.467(6) . ?
C32 C33 1.362(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(6) . ?
C35 C36 1.380(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(7) . ?
C39 C42 1.480(6) . ?
C40 C41 1.386(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 C46 1.471(7) . ?
C44 C45 1.382(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(7) . ?
C47 C48 1.381(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 N6 0.82 1.83 2.653(5) 177.3 1_455
O3 H3 N5 0.82 1.81 2.615(5) 168.2 2_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O1 C7 171.8(3) . . . . ?
N1 Zn1 O1 C7 -46.8(4) . . . . ?
N4 Zn1 O1 C7 66.9(4) 2_855 . . . ?
O1 Zn1 O5 C19 77.9(3) . . . . ?
N1 Zn1 O5 C19 -68.4(3) . . . . ?
N4 Zn1 O5 C19 -162.8(3) 2_855 . . . ?
O1 Zn1 N1 C29 66.9(4) . . . . ?
O5 Zn1 N1 C29 -150.2(4) . . . . ?
N4 Zn1 N1 C29 -57.3(4) 2_855 . . . ?
O1 Zn1 N1 C25 -129.3(3) . . . . ?
O5 Zn1 N1 C25 13.5(4) . . . . ?
N4 Zn1 N1 C25 106.5(4) 2_855 . . . ?
C30 N2 N3 C31 -1.9(7) . . . . ?
C42 N7 N8 C43 0.2(10) . . . . ?
C6 C1 C2 C3 -1.7(7) . . . . ?
C7 C1 C2 C3 175.4(4) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C8 -174.2(5) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C8 C3 C4 C5 175.8(5) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C3 C4 C5 C9 178.8(5) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
C7 C1 C6 C5 -178.0(5) . . . . ?
C4 C5 C6 C1 2.4(8) . . . . ?
C9 C5 C6 C1 -177.8(5) . . . . ?
Zn1 O1 C7 O2 0.0(6) . . . . ?
Zn1 O1 C7 C1 -176.6(3) . . . . ?
C2 C1 C7 O2 -169.1(5) . . . . ?
C6 C1 C7 O2 8.0(7) . . . . ?
C2 C1 C7 O1 7.6(7) . . . . ?
C6 C1 C7 O1 -175.3(4) . . . . ?
C4 C3 C8 O4 -0.9(8) . . . . ?
C2 C3 C8 O4 176.1(5) . . . . ?
C4 C3 C8 O3 179.5(5) . . . . ?
C2 C3 C8 O3 -3.6(7) . . . . ?
C6 C5 C9 C12 -2.8(8) . . . . ?
C4 C5 C9 C12 177.0(5) . . . . ?
C6 C5 C9 C10 117.8(6) . . . . ?
C4 C5 C9 C10 -62.3(7) . . . . ?
C6 C5 C9 C11 -121.9(6) . . . . ?
C4 C5 C9 C11 57.9(7) . . . . ?
C18 C13 C14 C15 0.5(7) . . . . ?
C19 C13 C14 C15 179.7(4) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C13 C14 C15 C20 -177.6(5) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C20 C15 C16 C17 177.3(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C15 C16 C17 C21 179.1(5) . . . . ?
C16 C17 C18 C13 0.0(7) . . . . ?
C21 C17 C18 C13 -179.1(5) . . . . ?
C14 C13 C18 C17 -0.2(7) . . . . ?
C19 C13 C18 C17 -179.4(4) . . . . ?
Zn1 O5 C19 O6 1.9(6) . . . . ?
Zn1 O5 C19 C13 -177.8(3) . . . . ?
C14 C13 C19 O6 -20.5(7) . . . . ?
C18 C13 C19 O6 158.7(5) . . . . ?
C14 C13 C19 O5 159.1(4) . . . . ?
C18 C13 C19 O5 -21.7(6) . . . . ?
C14 C15 C20 O7 -8.2(8) . . . . ?
C16 C15 C20 O7 174.7(6) . . . . ?
C14 C15 C20 O8 170.0(5) . . . . ?
C16 C15 C20 O8 -7.0(8) . . . . ?
C18 C17 C21 C22 -150.0(14) . . . . ?
C16 C17 C21 C22 30.9(15) . . . . ?
C18 C17 C21 C22' 120.5(10) . . . . ?
C16 C17 C21 C22' -58.5(11) . . . . ?
C18 C17 C21 C23' 0.1(12) . . . . ?
C16 C17 C21 C23' -179.0(10) . . . . ?
C18 C17 C21 C24 -23.2(12) . . . . ?
C16 C17 C21 C24 157.7(10) . . . . ?
C18 C17 C21 C24' -119.4(9) . . . . ?
C16 C17 C21 C24' 61.6(10) . . . . ?
C18 C17 C21 C23 89.4(11) . . . . ?
C16 C17 C21 C23 -89.7(11) . . . . ?
C29 N1 C25 C26 0.8(7) . . . . ?
Zn1 N1 C25 C26 -163.4(4) . . . . ?
N1 C25 C26 C27 1.1(7) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C25 C26 C27 C30 175.7(4) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C30 C27 C28 C29 -176.7(5) . . . . ?
C25 N1 C29 C28 -1.8(8) . . . . ?
Zn1 N1 C29 C28 162.7(4) . . . . ?
C27 C28 C29 N1 0.9(9) . . . . ?
N3 N2 C30 C27 -179.9(5) . . . . ?
N3 N2 C30 S1 1.6(6) . . . . ?
C26 C27 C30 N2 -0.2(7) . . . . ?
C28 C27 C30 N2 177.4(5) . . . . ?
C26 C27 C30 S1 178.2(4) . . . . ?
C28 C27 C30 S1 -4.2(7) . . . . ?
C31 S1 C30 N2 -0.7(4) . . . . ?
C31 S1 C30 C27 -179.2(4) . . . . ?
N2 N3 C31 C34 -178.6(5) . . . . ?
N2 N3 C31 S1 1.4(6) . . . . ?
C30 S1 C31 N3 -0.4(4) . . . . ?
C30 S1 C31 C34 179.6(4) . . . . ?
C36 N4 C32 C33 -0.9(7) . . . . ?
Zn1 N4 C32 C33 170.5(4) 2_845 . . . ?
N4 C32 C33 C34 -0.8(7) . . . . ?
C32 C33 C34 C35 1.6(7) . . . . ?
C32 C33 C34 C31 -178.5(4) . . . . ?
N3 C31 C34 C35 -1.8(8) . . . . ?
S1 C31 C34 C35 178.2(4) . . . . ?
N3 C31 C34 C33 178.3(5) . . . . ?
S1 C31 C34 C33 -1.7(7) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C31 C34 C35 C36 179.3(5) . . . . ?
C32 N4 C36 C35 1.7(8) . . . . ?
Zn1 N4 C36 C35 -169.1(4) 2_845 . . . ?
C34 C35 C36 N4 -0.9(8) . . . . ?
C41 N5 C37 C38 0.6(8) . . . . ?
N5 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C37 C38 C39 C42 -178.0(5) . . . . ?
C38 C39 C40 C41 -1.6(9) . . . . ?
C42 C39 C40 C41 177.3(6) . . . . ?
C37 N5 C41 C40 -1.3(9) . . . . ?
C39 C40 C41 N5 1.8(10) . . . . ?
N8 N7 C42 C39 -178.2(6) . . . . ?
N8 N7 C42 S2 -0.6(9) . . . . ?
C38 C39 C42 N7 167.7(6) . . . . ?
C40 C39 C42 N7 -11.1(9) . . . . ?
C38 C39 C42 S2 -9.6(8) . . . . ?
C40 C39 C42 S2 171.6(5) . . . . ?
C43 S2 C42 N7 0.7(6) . . . . ?
C43 S2 C42 C39 178.2(5) . . . . ?
N7 N8 C43 C46 -179.3(6) . . . . ?
N7 N8 C43 S2 0.4(8) . . . . ?
C42 S2 C43 N8 -0.6(5) . . . . ?
C42 S2 C43 C46 179.1(5) . . . . ?
C48 N6 C44 C45 1.8(9) . . . . ?
N6 C44 C45 C46 -1.5(9) . . . . ?
C44 C45 C46 C47 0.9(8) . . . . ?
C44 C45 C46 C43 -179.2(5) . . . . ?
N8 C43 C46 C45 179.5(6) . . . . ?
S2 C43 C46 C45 -0.2(8) . . . . ?
N8 C43 C46 C47 -0.7(9) . . . . ?
S2 C43 C46 C47 179.6(5) . . . . ?
C45 C46 C47 C48 -0.7(9) . . . . ?
C43 C46 C47 C48 179.5(6) . . . . ?
C44 N6 C48 C47 -1.6(10) . . . . ?
C46 C47 C48 N6 1.1(10) . . . . ?
