#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211652.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_7211652
loop_
_publ_author_name
'Li, Cheng-Peng'
'Yu, Qian'
'Zhang, Zhi-Hui'
'Du, Miao'
_publ_section_title
;
 Multifarious ZnII and CdII coordination frameworks constructed by a
 versatile trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene tecton and various
 benzenedicarboxyl ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              834
_journal_paper_doi               10.1039/b912001g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C32 H28 N4 O6 Zn'
_chemical_formula_weight         629.95
_chemical_name_systematic
;
?
;
_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                108.329(3)
_cell_angle_beta                 107.359(3)
_cell_angle_gamma                96.187(3)
_cell_formula_units_Z            2
_cell_length_a                   10.241(3)
_cell_length_b                   10.613(3)
_cell_length_c                   15.096(4)
_cell_measurement_reflns_used    3030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.63
_cell_volume                     1449.3(7)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX II 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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7913
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     416
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0379
_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)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                4262
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912001g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1449.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211652
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
Zn1 Zn 0.12518(3) 0.35826(3) 0.45779(2) 0.03569(11) Uani 1 1 d . . .
N1 N 0.0491(7) 0.3920(6) 0.3200(3) 0.0428(9) Uani 0.539(7) 1 d PGDU A 1
C1 C -0.0068(7) 0.2800(5) 0.2312(4) 0.0474(15) Uani 0.539(7) 1 d PGDU A 1
H1A H -0.0039 0.1928 0.2316 0.057 Uiso 0.539(7) 1 calc PR A 1
C2 C -0.0670(6) 0.2982(4) 0.1418(3) 0.0582(19) Uani 0.539(7) 1 d PGDU A 1
H2A H -0.1044 0.2232 0.0823 0.070 Uiso 0.539(7) 1 calc PR A 1
C3 C -0.0713(3) 0.4284(5) 0.1412(3) 0.0436(15) Uani 0.539(7) 1 d PGDU A 1
C4 C -0.0154(6) 0.5404(4) 0.2300(3) 0.0526(17) Uani 0.539(7) 1 d PGDU A 1
H4A H -0.0182 0.6275 0.2296 0.063 Uiso 0.539(7) 1 calc PR A 1
C5 C 0.0448(7) 0.5222(5) 0.3194(3) 0.059(2) Uani 0.539(7) 1 d PGDU A 1
H5C H 0.0822 0.5971 0.3789 0.071 Uiso 0.539(7) 1 calc PR A 1
C6 C -0.1334(5) 0.4554(7) 0.0499(3) 0.0542(17) Uani 0.539(7) 1 d PDU A 1
H6C H -0.1346 0.5461 0.0591 0.065 Uiso 0.539(7) 1 calc PR A 1
C7 C -0.1869(6) 0.3711(7) -0.0417(3) 0.0586(17) Uani 0.539(7) 1 d PDU A 1
H7A H -0.1893 0.2796 -0.0518 0.070 Uiso 0.539(7) 1 calc PR A 1
C8 C -0.2438(5) 0.4033(6) -0.1310(3) 0.0479(17) Uani 0.539(7) 1 d PGDU A 1
C9 C -0.2714(8) 0.5309(6) -0.1235(4) 0.056(2) Uani 0.539(7) 1 d PGDU A 1
H9A H -0.2537 0.5969 -0.0612 0.067 Uiso 0.539(7) 1 calc PR A 1
C10 C -0.3254(11) 0.5599(7) -0.2092(6) 0.062(2) Uani 0.539(7) 1 d PGDU A 1
H10A H -0.3438 0.6453 -0.2042 0.074 Uiso 0.539(7) 1 calc PR A 1
C11 C -0.3518(11) 0.4613(10) -0.3023(4) 0.082(6) Uani 0.539(7) 1 d PGDU A 1
H11A H -0.3879 0.4807 -0.3596 0.098 Uiso 0.539(7) 1 calc PR A 1
C12 C -0.3243(12) 0.3336(9) -0.3098(3) 0.092(4) Uani 0.539(7) 1 d PGDU A 1
H12A H -0.3420 0.2677 -0.3721 0.111 Uiso 0.539(7) 1 calc PR A 1
N2 N -0.2703(9) 0.3046(6) -0.2242(4) 0.070(2) Uani 0.539(7) 1 d PGDU A 1
N1' N 0.0417(8) 0.3610(8) 0.3124(4) 0.0428(9) Uani 0.461(7) 1 d PGDU A 2
C1' C 0.0156(10) 0.2430(6) 0.2302(5) 0.085(4) Uani 0.461(7) 1 d PGDU A 2
H1'A H 0.0381 0.1643 0.2392 0.102 Uiso 0.461(7) 1 calc PR A 2
C2' C -0.0440(8) 0.2428(6) 0.1344(4) 0.077(3) Uani 0.461(7) 1 d PGDU A 2
H2'A H -0.0614 0.1639 0.0794 0.092 Uiso 0.461(7) 1 calc PR A 2
C3' C -0.0776(4) 0.3606(6) 0.1209(3) 0.053(2) Uani 0.461(7) 1 d PGDU A 2
C4' C -0.0515(7) 0.4785(6) 0.2032(4) 0.055(2) Uani 0.461(7) 1 d PGDU A 2
H4'A H -0.0740 0.5573 0.1941 0.066 Uiso 0.461(7) 1 calc PR A 2
C5' C 0.0081(8) 0.4787(7) 0.2989(4) 0.0458(19) Uani 0.461(7) 1 d PGDU A 2
H5'A H 0.0255 0.5577 0.3539 0.055 Uiso 0.461(7) 1 calc PR A 2
C6' C -0.1411(7) 0.3575(8) 0.0180(5) 0.070(2) Uani 0.461(7) 1 d PDU A 2
H6'A H -0.1553 0.2755 -0.0336 0.084 Uiso 0.461(7) 1 calc PR A 2
C7' C -0.1789(8) 0.4578(9) -0.0071(6) 0.073(2) Uani 0.461(7) 1 d PDU A 2
H7'A H -0.1684 0.5386 0.0445 0.088 Uiso 0.461(7) 1 calc PR A 2
C8' C -0.2367(6) 0.4563(7) -0.1094(4) 0.057(2) Uani 0.461(7) 1 d PGDU A 2
C9' C -0.2545(10) 0.5772(6) -0.1240(5) 0.063(3) Uani 0.461(7) 1 d PGDU A 2
H9'A H -0.2300 0.6582 -0.0694 0.076 Uiso 0.461(7) 1 calc PR A 2
C10' C -0.3089(13) 0.5771(8) -0.2201(6) 0.071(3) Uani 0.461(7) 1 d PGDU A 2
H10B H -0.3208 0.6580 -0.2298 0.085 Uiso 0.461(7) 1 calc PR A 2
C11' C -0.3455(11) 0.4561(10) -0.3017(4) 0.054(5) Uani 0.461(7) 1 d PGDU A 2
H11B H -0.3819 0.4561 -0.3660 0.065 Uiso 0.461(7) 1 calc PR A 2
C12' C -0.3277(11) 0.3352(8) -0.2871(4) 0.056(2) Uani 0.461(7) 1 d PGDU A 2
H12B H -0.3522 0.2542 -0.3417 0.067 Uiso 0.461(7) 1 calc PR A 2
N2' N -0.2733(9) 0.3353(6) -0.1910(5) 0.068(2) Uani 0.461(7) 1 d PGDU A 2
O1 O 0.20520(19) 0.1562(2) 0.38786(16) 0.0614(5) Uani 1 1 d . A .
O2 O 0.33246(19) 0.3649(2) 0.45878(14) 0.0498(5) Uani 1 1 d . A .
O3 O 0.82627(18) 0.44102(17) 0.45406(14) 0.0487(4) Uani 1 1 d . . .
O4 O 0.92519(17) 0.26321(18) 0.43176(14) 0.0474(4) Uani 1 1 d . . .
C25 C 0.3206(3) 0.2397(3) 0.42013(19) 0.0441(6) Uani 1 1 d . A .
C26 C 0.4504(2) 0.1867(2) 0.41363(17) 0.0361(5) Uani 1 1 d . . .
C27 C 0.5713(2) 0.2749(2) 0.42838(16) 0.0322(5) Uani 1 1 d . A .
H27A H 0.5726 0.3667 0.4414 0.039 Uiso 1 1 calc R . .
C28 C 0.6912(2) 0.2262(2) 0.42384(16) 0.0326(5) Uani 1 1 d . . .
C29 C 0.6882(3) 0.0895(3) 0.4065(2) 0.0471(6) Uani 1 1 d . A .
H29A H 0.7684 0.0569 0.4047 0.057 Uiso 1 1 calc R . .
C30 C 0.5684(3) 0.0012(3) 0.3921(2) 0.0576(8) Uani 1 1 d . . .
H30A H 0.5671 -0.0905 0.3801 0.069 Uiso 1 1 calc R A .
C31 C 0.4489(3) 0.0514(3) 0.3958(2) 0.0506(6) Uani 1 1 d . A .
H31A H 0.3674 -0.0074 0.3860 0.061 Uiso 1 1 calc R . .
C32 C 0.8242(2) 0.3188(2) 0.43849(16) 0.0341(5) Uani 1 1 d . A .
N3 N 0.1793(4) 0.3041(4) 0.58884(19) 0.0401(7) Uani 0.766(6) 1 d PGDU A 1
C13 C 0.2974(3) 0.3825(4) 0.6710(2) 0.0459(9) Uani 0.766(6) 1 d PGDU A 1
H13A H 0.3514 0.4574 0.6692 0.055 Uiso 0.766(6) 1 calc PR A 1
C14 C 0.3347(3) 0.3491(4) 0.75575(19) 0.0584(12) Uani 0.766(6) 1 d PGDU A 1
H14A H 0.4138 0.4016 0.8107 0.070 Uiso 0.766(6) 1 calc PR A 1
C15 C 0.2540(3) 0.2373(3) 0.7584(2) 0.0457(11) Uani 0.766(6) 1 d PGDU A 1
C16 C 0.1359(4) 0.1588(3) 0.6762(3) 0.0477(11) Uani 0.766(6) 1 d PGDU A 1
H16A H 0.0819 0.0840 0.6780 0.057 Uiso 0.766(6) 1 calc PR A 1
C17 C 0.0986(4) 0.1922(4) 0.5915(2) 0.0501(13) Uani 0.766(6) 1 d PGDU A 1
H17A H 0.0196 0.1398 0.5365 0.060 Uiso 0.766(6) 1 calc PR A 1
C18 C 0.2883(5) 0.1951(4) 0.8460(3) 0.0599(12) Uani 0.766(6) 1 d PDU A 1
H18A H 0.2229 0.1259 0.8446 0.072 Uiso 0.766(6) 1 calc PR A 1
C19 C 0.4043(4) 0.2477(5) 0.9260(3) 0.0684(13) Uani 0.766(6) 1 d PDU A 1
H19A H 0.4699 0.3180 0.9288 0.082 Uiso 0.766(6) 1 calc PR A 1
C20 C 0.4344(4) 0.2014(3) 1.00947(19) 0.0636(13) Uani 0.766(6) 1 d PGDU A 1
C21 C 0.5658(3) 0.2478(5) 1.0844(3) 0.0895(19) Uani 0.766(6) 1 d PGDU A 1
H21A H 0.6350 0.3090 1.0815 0.107 Uiso 0.766(6) 1 calc PR A 1
C22 C 0.5936(4) 0.2026(6) 1.1638(3) 0.100(2) Uani 0.766(6) 1 d PGDU A 1
H22A H 0.6816 0.2336 1.2139 0.120 Uiso 0.766(6) 1 calc PR A 1
C23 C 0.4901(5) 0.1111(5) 1.1682(2) 0.082(2) Uani 0.766(6) 1 d PGDU A 1
H23A H 0.5087 0.0809 1.2212 0.099 Uiso 0.766(6) 1 calc PR A 1
C24 C 0.3587(4) 0.0648(4) 1.0932(3) 0.0873(18) Uani 0.766(6) 1 d PGDU A 1
H24A H 0.2894 0.0035 1.0961 0.105 Uiso 0.766(6) 1 calc PR A 1
N4 N 0.3308(3) 0.1099(4) 1.0139(2) 0.0783(14) Uani 0.766(6) 1 d PGDU A 1
N3' N 0.1979(14) 0.3343(13) 0.6038(8) 0.0401(7) Uani 0.234(6) 1 d PGDU A 2
C13' C 0.3165(15) 0.4222(13) 0.6810(10) 0.140(11) Uani 0.234(6) 1 d PGDU A 2
H13B H 0.3607 0.4981 0.6743 0.168 Uiso 0.234(6) 1 calc PR A 2
C14' C 0.3690(12) 0.3967(12) 0.7683(9) 0.077(6) Uani 0.234(6) 1 d PGDU A 2
H14B H 0.4484 0.4555 0.8200 0.093 Uiso 0.234(6) 1 calc PR A 2
C15' C 0.3030(9) 0.2832(9) 0.7784(6) 0.045(4) Uani 0.234(6) 1 d PGDU A 2
C16' C 0.1844(10) 0.1952(9) 0.7011(7) 0.038(3) Uani 0.234(6) 1 d PGDU A 2
H16B H 0.1402 0.1193 0.7079 0.046 Uiso 0.234(6) 1 calc PR A 2
C17' C 0.1318(11) 0.2208(11) 0.6138(7) 0.021(2) Uani 0.234(6) 1 d PGDU A 2
H17B H 0.0525 0.1619 0.5622 0.026 Uiso 0.234(6) 1 calc PR A 2
C19' C 0.3165(14) 0.1860(14) 0.9118(8) 0.083(5) Uani 0.234(6) 1 d PDU A 2
H19B H 0.2210 0.1476 0.8799 0.100 Uiso 0.234(6) 1 calc PR A 2
C18' C 0.3590(14) 0.2579(14) 0.8685(9) 0.078(5) Uani 0.234(6) 1 d PDU A 2
H18B H 0.4508 0.3073 0.9050 0.094 Uiso 0.234(6) 1 calc PR A 2
C20' C 0.3723(12) 0.1475(10) 0.9941(7) 0.071(5) Uani 0.234(6) 1 d PGDU A 2
C21' C 0.5125(12) 0.1981(14) 1.0552(9) 0.078(6) Uani 0.234(6) 1 d PGDU A 2
H21B H 0.5703 0.2581 1.0420 0.094 Uiso 0.234(6) 1 calc PR A 2
C22' C 0.5662(15) 0.1591(18) 1.1361(10) 0.082(6) Uani 0.234(6) 1 d PGDU A 2
H22B H 0.6599 0.1930 1.1771 0.098 Uiso 0.234(6) 1 calc PR A 2
C23' C 0.480(2) 0.0695(18) 1.1559(11) 0.084(7) Uani 0.234(6) 1 d PGDU A 2
H23B H 0.5156 0.0434 1.2100 0.101 Uiso 0.234(6) 1 calc PR A 2
C24' C 0.3395(19) 0.019(2) 1.0948(14) 0.26(3) Uani 0.234(6) 1 d PGDU A 2
H24B H 0.2817 -0.0410 1.1080 0.312 Uiso 0.234(6) 1 calc PR A 2
N4' N 0.2858(13) 0.0579(17) 1.0138(12) 0.159(11) Uani 0.234(6) 1 d PGDU A 2
O5 O 0.1124(4) 0.9059(4) 0.2245(3) 0.1288(14) Uani 1 1 d . . .
O6 O 0.0311(6) 0.0848(7) 0.9511(3) 0.212(3) Uani 1 1 d . . .
H6A H -0.0365 0.0388 0.8969 0.318 Uiso 1 1 d R . .
H6B H 0.1133 0.0742 0.9527 0.318 Uiso 1 1 d 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'
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
O3 Zn1 O4 112.69(7) 2_666 1_455
O3 Zn1 O2 91.99(7) 2_666 .
O4 Zn1 O2 154.65(8) 1_455 .
O3 Zn1 N1' 103.0(2) 2_666 .
O4 Zn1 N1' 85.2(2) 1_455 .
O2 Zn1 N1' 95.2(2) . .
O3 Zn1 N1 94.87(16) 2_666 .
O4 Zn1 N1 89.1(2) 1_455 .
O2 Zn1 N1 94.7(2) . .
N1' Zn1 N1 8.1(3) . .
O3 Zn1 N3 90.15(11) 2_666 .
O4 Zn1 N3 84.42(11) 1_455 .
O2 Zn1 N3 90.05(12) . .
N1' Zn1 N3 165.7(2) . .
N1 Zn1 N3 172.99(19) . .
O3 Zn1 N3' 82.2(4) 2_666 .
O4 Zn1 N3' 90.1(3) 1_455 .
O2 Zn1 N3' 87.5(4) . .
N1' Zn1 N3' 174.1(4) . .
N1 Zn1 N3' 176.4(4) . .
N3 Zn1 N3' 8.4(4) . .
O3 Zn1 O1 148.49(7) 2_666 .
O4 Zn1 O1 97.35(7) 1_455 .
O2 Zn1 O1 57.38(7) . .
N1' Zn1 O1 88.3(2) . .
N1 Zn1 O1 94.87(17) . .
N3 Zn1 O1 83.29(12) . .
N3' Zn1 O1 88.7(4) . .
O3 Zn1 C25 120.05(8) 2_666 .
O4 Zn1 C25 126.04(8) 1_455 .
O2 Zn1 C25 28.62(8) . .
N1' Zn1 C25 93.4(2) . .
N1 Zn1 C25 96.81(19) . .
N3 Zn1 C25 84.87(13) . .
N3' Zn1 C25 86.5(4) . .
O1 Zn1 C25 28.82(8) . .
C1 N1 C5 120.0 . .
C1 N1 Zn1 118.8(3) . .
C5 N1 Zn1 121.0(3) . .
C2 C1 N1 120.0 . .
C2 C1 H1A 120.0 . .
N1 C1 H1A 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C6 116.9(3) . .
C2 C3 C6 123.1(3) . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5C 120.0 . .
N1 C5 H5C 120.0 . .
C7 C6 C3 129.2(6) . .
C7 C6 H6C 115.4 . .
C3 C6 H6C 115.4 . .
C6 C7 C8 127.4(6) . .
C6 C7 H7A 116.3 . .
C8 C7 H7A 116.3 . .
C9 C8 N2 120.0 . .
C9 C8 C7 120.7(3) . .
N2 C8 C7 119.3(3) . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
N2 C12 C11 120.0 . .
N2 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 N2 C8 120.0 . .
C1' N1' C5' 120.0 . .
C1' N1' Zn1 119.7(3) . .
C5' N1' Zn1 120.2(3) . .
C2' C1' N1' 120.0 . .
C2' C1' H1'A 120.0 . .
N1' C1' H1'A 120.0 . .
C1' C2' C3' 120.0 . .
C1' C2' H2'A 120.0 . .
C3' C2' H2'A 120.0 . .
C2' C3' C4' 120.0 . .
C2' C3' C6' 118.9(3) . .
C4' C3' C6' 121.1(3) . .
C3' C4' C5' 120.0 . .
C3' C4' H4'A 120.0 . .
C5' C4' H4'A 120.0 . .
C4' C5' N1' 120.0 . .
C4' C5' H5'A 120.0 . .
N1' C5' H5'A 120.0 . .
C7' C6' C3' 126.5(7) . .
C7' C6' H6'A 116.7 . .
C3' C6' H6'A 116.8 . .
C6' C7' C8' 126.5(7) . .
C6' C7' H7'A 116.8 . .
C8' C7' H7'A 116.7 . .
C9' C8' N2' 120.0 . .
C9' C8' C7' 119.5(4) . .
N2' C8' C7' 120.5(4) . .
C10' C9' C8' 120.0 . .
C10' C9' H9'A 120.0 . .
C8' C9' H9'A 120.0 . .
C9' C10' C11' 120.0 . .
C9' C10' H10B 120.0 . .
C11' C10' H10B 120.0 . .
C12' C11' C10' 120.0 . .
C12' C11' H11B 120.0 . .
C10' C11' H11B 120.0 . .
N2' C12' C11' 120.0 . .
N2' C12' H12B 120.0 . .
C11' C12' H12B 120.0 . .
C12' N2' C8' 120.0 . .
C25 O1 Zn1 82.93(16) . .
C25 O2 Zn1 97.25(16) . .
C32 O3 Zn1 153.92(17) . 2_666
C32 O4 Zn1 126.89(16) . 1_655
O2 C25 O1 122.2(2) . .
O2 C25 C26 118.7(2) . .
O1 C25 C26 119.1(2) . .
O2 C25 Zn1 54.13(12) . .
O1 C25 Zn1 68.25(14) . .
C26 C25 Zn1 170.98(19) . .
C31 C26 C27 120.0(2) . .
C31 C26 C25 119.7(2) . .
C27 C26 C25 120.2(2) . .
C26 C27 C28 120.1(2) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 120.0 . .
C29 C28 C27 119.1(2) . .
C29 C28 C32 119.29(19) . .
C27 C28 C32 121.6(2) . .
C30 C29 C28 121.1(2) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C31 119.0(2) . .
C29 C30 H30A 120.5 . .
C31 C30 H30A 120.5 . .
C26 C31 C30 120.7(2) . .
C26 C31 H31A 119.6 . .
C30 C31 H31A 119.7 . .
O3 C32 O4 125.1(2) . .
O3 C32 C28 118.99(19) . .
O4 C32 C28 115.9(2) . .
C13 N3 C17 120.0 . .
C13 N3 Zn1 118.98(15) . .
C17 N3 Zn1 121.01(15) . .
C14 C13 N3 120.0 . .
C14 C13 H13A 120.0 . .
N3 C13 H13A 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C18 122.9(2) . .
C16 C15 C18 117.1(2) . .
C17 C16 C15 120.0 . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 N3 120.0 . .
C16 C17 H17A 120.0 . .
N3 C17 H17A 120.0 . .
C19 C18 C15 125.5(4) . .
C19 C18 H18A 117.2 . .
C15 C18 H18A 117.3 . .
C18 C19 C20 123.5(4) . .
C18 C19 H19A 118.2 . .
C20 C19 H19A 118.2 . .
C21 C20 N4 120.0 . .
C21 C20 C19 120.4(2) . .
N4 C20 C19 119.6(2) . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
N4 C24 C23 120.0 . .
N4 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 N4 C20 120.0 . .
C13' N3' C17' 120.0 . .
C13' N3' Zn1 121.0(6) . .
C17' N3' Zn1 118.6(6) . .
N3' C13' C14' 120.0 . .
N3' C13' H13B 120.0 . .
C14' C13' H13B 120.0 . .
C15' C14' C13' 120.0 . .
C15' C14' H14B 120.0 . .
C13' C14' H14B 120.0 . .
C16' C15' C14' 120.0 . .
C16' C15' C18' 120.7(4) . .
C14' C15' C18' 119.3(4) . .
C15' C16' C17' 120.0 . .
C15' C16' H16B 120.0 . .
C17' C16' H16B 120.0 . .
C16' C17' N3' 120.0 . .
C16' C17' H17B 120.0 . .
N3' C17' H17B 120.0 . .
C18' C19' C20' 138.3(10) . .
C18' C19' H19B 110.8 . .
C20' C19' H19B 110.8 . .
C19' C18' C15' 136.8(10) . .
C19' C18' H18B 111.7 . .
C15' C18' H18B 111.5 . .
C21' C20' N4' 120.0 . .
C21' C20' C19' 120.6(4) . .
N4' C20' C19' 119.4(4) . .
C22' C21' C20' 120.0 . .
C22' C21' H21B 120.0 . .
C20' C21' H21B 120.0 . .
C23' C22' C21' 120.0 . .
C23' C22' H22B 120.0 . .
C21' C22' H22B 120.0 . .
C24' C23' C22' 120.0 . .
C24' C23' H23B 120.0 . .
C22' C23' H23B 120.0 . .
C23' C24' N4' 120.0 . .
C23' C24' H24B 120.0 . .
N4' C24' H24B 120.0 . .
C24' N4' C20' 120.0 . .
H6A O6 H6B 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0371(18) 2_666
Zn1 O4 2.0473(17) 1_455
Zn1 O2 2.1118(18) .
Zn1 N1' 2.116(4) .
Zn1 N1 2.150(3) .
Zn1 N3 2.164(2) .
Zn1 N3' 2.212(8) .
Zn1 O1 2.420(2) .
Zn1 C25 2.585(2) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 H1A 0.9300 .
C2 C3 1.3900 .
C2 H2A 0.9300 .
C3 C4 1.3900 .
C3 C6 1.467(5) .
C4 C5 1.3900 .
C4 H4A 0.9300 .
C5 H5C 0.9300 .
C6 C7 1.295(6) .
C6 H6C 0.9300 .
C7 C8 1.463(5) .
C7 H7A 0.9300 .
C8 C9 1.3900 .
C8 N2 1.3900 .
C9 C10 1.3900 .
C9 H9A 0.9300 .
C10 C11 1.3900 .
C10 H10A 0.9300 .
C11 C12 1.3900 .
C11 H11A 0.9300 .
C12 N2 1.3900 .
C12 H12A 0.9300 .
N1' C1' 1.3900 .
N1' C5' 1.3900 .
C1' C2' 1.3900 .
C1' H1'A 0.9300 .
C2' C3' 1.3900 .
C2' H2'A 0.9300 .
C3' C4' 1.3900 .
C3' C6' 1.482(6) .
C4' C5' 1.3900 .
C4' H4'A 0.9300 .
C5' H5'A 0.9300 .
C6' C7' 1.297(8) .
C6' H6'A 0.9300 .
C7' C8' 1.474(6) .
C7' H7'A 0.9300 .
C8' C9' 1.3900 .
C8' N2' 1.3900 .
C9' C10' 1.3900 .
C9' H9'A 0.9300 .
C10' C11' 1.3900 .
C10' H10B 0.9300 .
C11' C12' 1.3900 .
C11' H11B 0.9300 .
C12' N2' 1.3900 .
C12' H12B 0.9300 .
O1 C25 1.256(3) .
O2 C25 1.248(3) .
O3 C32 1.240(3) .
O3 Zn1 2.0371(18) 2_666
O4 C32 1.259(3) .
O4 Zn1 2.0474(17) 1_655
C25 C26 1.516(3) .
C26 C31 1.372(4) .
C26 C27 1.383(3) .
C27 C28 1.395(3) .
C27 H27A 0.9300 .
C28 C29 1.386(3) .
C28 C32 1.505(3) .
C29 C30 1.376(4) .
C29 H29A 0.9300 .
C30 C31 1.396(4) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
N3 C13 1.3900 .
N3 C17 1.3900 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 C16 1.3900 .
C15 C18 1.484(4) .
C16 C17 1.3900 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.326(5) .
C18 H18A 0.9300 .
C19 C20 1.454(4) .
C19 H19A 0.9300 .
C20 C21 1.3900 .
C20 N4 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 N4 1.3900 .
C24 H24A 0.9300 .
N3' C13' 1.3900 .
N3' C17' 1.3900 .
C13' C14' 1.3900 .
C13' H13B 0.9300 .
C14' C15' 1.3900 .
C14' H14B 0.9300 .
C15' C16' 1.3900 .
C15' C18' 1.432(8) .
C16' C17' 1.3900 .
C16' H16B 0.9300 .
C17' H17B 0.9300 .
C19' C18' 1.269(9) .
C19' C20' 1.408(9) .
C19' H19B 0.9300 .
C18' H18B 0.9300 .
C20' C21' 1.3900 .
C20' N4' 1.3900 .
C21' C22' 1.3900 .
C21' H21B 0.9300 .
C22' C23' 1.3900 .
C22' H22B 0.9300 .
C23' C24' 1.3900 .
C23' H23B 0.9300 .
C24' N4' 1.3900 .
C24' H24B 0.9300 .
O6 H6A 0.8515 .
O6 H6B 0.8557 .
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
O3 Zn1 N1 C1 -176.7(3) 2_666
O4 Zn1 N1 C1 -64.0(3) 1_455
O2 Zn1 N1 C1 90.9(3) .
N1' Zn1 N1 C1 -3(3) .
O1 Zn1 N1 C1 33.3(3) .
C25 Zn1 N1 C1 62.2(3) .
O3 Zn1 N1 C5 -1.9(3) 2_666
O4 Zn1 N1 C5 110.8(3) 1_455
O2 Zn1 N1 C5 -94.3(3) .
N1' Zn1 N1 C5 172(3) .
O1 Zn1 N1 C5 -151.9(3) .
C25 Zn1 N1 C5 -123.0(3) .
C5 N1 C1 C2 0.0 .
Zn1 N1 C1 C2 174.8(4) .
N1 C1 C2 C3 0.0 .
C1 C2 C3 C4 0.0 .
C1 C2 C3 C6 -179.8(3) .
C2 C3 C4 C5 0.0 .
C6 C3 C4 C5 179.8(2) .
C3 C4 C5 N1 0.0 .
C1 N1 C5 C4 0.0 .
Zn1 N1 C5 C4 -174.7(4) .
C4 C3 C6 C7 177.0(5) .
C2 C3 C6 C7 -3.2(6) .
C3 C6 C7 C8 -177.9(4) .
C6 C7 C8 C9 -13.1(6) .
C6 C7 C8 N2 166.8(6) .
N2 C8 C9 C10 0.0 .
C7 C8 C9 C10 179.94(9) .
C8 C9 C10 C11 0.0 .
C9 C10 C11 C12 0.0 .
C10 C11 C12 N2 0.0 .
C11 C12 N2 C8 0.0 .
C9 C8 N2 C12 0.0 .
C7 C8 N2 C12 -179.94(9) .
O3 Zn1 N1' C1' 170.3(3) 2_666
O4 Zn1 N1' C1' -77.5(4) 1_455
O2 Zn1 N1' C1' 77.1(4) .
N1 Zn1 N1' C1' 164(3) .
N3 Zn1 N1' C1' -33.9(12) .
O1 Zn1 N1' C1' 20.1(3) .
C25 Zn1 N1' C1' 48.5(4) .
O3 Zn1 N1' C5' -12.0(5) 2_666
O4 Zn1 N1' C5' 100.2(4) 1_455
O2 Zn1 N1' C5' -105.3(4) .
N1 Zn1 N1' C5' -19(3) .
N3 Zn1 N1' C5' 143.7(8) .
O1 Zn1 N1' C5' -162.3(4) .
C25 Zn1 N1' C5' -133.9(4) .
C5' N1' C1' C2' 0.0 .
Zn1 N1' C1' C2' 177.6(5) .
N1' C1' C2' C3' 0.0 .
C1' C2' C3' C4' 0.0 .
C1' C2' C3' C6' -180.0(3) .
C2' C3' C4' C5' 0.0 .
C6' C3' C4' C5' 180.0(3) .
C3' C4' C5' N1' 0.0 .
C1' N1' C5' C4' 0.0 .
Zn1 N1' C5' C4' -177.6(5) .
C2' C3' C6' C7' 179.7(7) .
C4' C3' C6' C7' -0.3(8) .
C3' C6' C7' C8' 177.3(4) .
C6' C7' C8' C9' -171.3(7) .
C6' C7' C8' N2' 8.6(8) .
N2' C8' C9' C10' 0.0 .
C7' C8' C9' C10' 179.96(9) .
C8' C9' C10' C11' 0.0 .
C9' C10' C11' C12' 0.0 .
C10' C11' C12' N2' 0.0 .
C11' C12' N2' C8' 0.0 .
C9' C8' N2' C12' 0.0 .
C7' C8' N2' C12' -179.96(9) .
O3 Zn1 O1 C25 -12.3(2) 2_666
O4 Zn1 O1 C25 -174.99(15) 1_455
O2 Zn1 O1 C25 2.84(15) .
N1' Zn1 O1 C25 100.1(3) .
N1 Zn1 O1 C25 95.3(2) .
N3 Zn1 O1 C25 -91.54(17) .
N3' Zn1 O1 C25 -85.1(4) .
O3 Zn1 O2 C25 169.28(16) 2_666
O4 Zn1 O2 C25 2.2(3) 1_455
N1' Zn1 O2 C25 -87.5(3) .
N1 Zn1 O2 C25 -95.7(2) .
N3 Zn1 O2 C25 79.13(18) .
N3' Zn1 O2 C25 87.2(4) .
O1 Zn1 O2 C25 -2.86(15) .
Zn1 O2 C25 O1 5.5(3) .
Zn1 O2 C25 C26 -173.47(18) .
Zn1 O1 C25 O2 -4.8(2) .
Zn1 O1 C25 C26 174.2(2) .
O3 Zn1 C25 O2 -12.40(19) 2_666
O4 Zn1 C25 O2 -178.86(14) 1_455
N1' Zn1 C25 O2 94.7(3) .
N1 Zn1 C25 O2 87.3(2) .
N3 Zn1 C25 O2 -99.59(17) .
N3' Zn1 C25 O2 -91.3(4) .
O1 Zn1 C25 O2 175.0(3) .
O3 Zn1 C25 O1 172.60(14) 2_666
O4 Zn1 C25 O1 6.14(19) 1_455
O2 Zn1 C25 O1 -175.0(3) .
N1' Zn1 C25 O1 -80.3(3) .
N1 Zn1 C25 O1 -87.7(2) .
N3 Zn1 C25 O1 85.41(17) .
N3' Zn1 C25 O1 93.7(3) .
O2 C25 C26 C31 163.4(2) .
O1 C25 C26 C31 -15.6(4) .
O2 C25 C26 C27 -14.8(4) .
O1 C25 C26 C27 166.2(2) .
C31 C26 C27 C28 0.8(4) .
C25 C26 C27 C28 179.0(2) .
C26 C27 C28 C29 -1.4(3) .
C26 C27 C28 C32 179.37(19) .
C27 C28 C29 C30 1.2(4) .
C32 C28 C29 C30 -179.5(3) .
C28 C29 C30 C31 -0.4(5) .
C27 C26 C31 C30 -0.1(4) .
C25 C26 C31 C30 -178.3(3) .
C29 C30 C31 C26 -0.1(5) .
Zn1 O3 C32 O4 -80.1(5) 2_666
Zn1 O3 C32 C28 101.4(4) 2_666
Zn1 O4 C32 O3 6.5(3) 1_655
Zn1 O4 C32 C28 -174.87(14) 1_655
C29 C28 C32 O3 -179.9(2) .
C27 C28 C32 O3 -0.6(3) .
C29 C28 C32 O4 1.4(3) .
C27 C28 C32 O4 -179.3(2) .
O3 Zn1 N3 C13 -41.2(2) 2_666
O4 Zn1 N3 C13 -154.0(2) 1_455
O2 Zn1 N3 C13 50.8(2) .
N1' Zn1 N3 C13 162.4(10) .
O1 Zn1 N3 C13 107.9(2) .
C25 Zn1 N3 C13 78.9(2) .
O3 Zn1 N3 C17 139.20(18) 2_666
O4 Zn1 N3 C17 26.42(18) 1_455
O2 Zn1 N3 C17 -128.80(19) .
N1' Zn1 N3 C17 -17.2(11) .
N3' Zn1 N3 C17 159(4) .
O1 Zn1 N3 C17 -71.69(18) .
C25 Zn1 N3 C17 -100.62(19) .
C17 N3 C13 C14 0.0 .
Zn1 N3 C13 C14 -179.6(2) .
N3 C13 C14 C15 0.0 .
C13 C14 C15 C16 0.0 .
C13 C14 C15 C18 179.5(2) .
C14 C15 C16 C17 0.0 .
C18 C15 C16 C17 -179.5(2) .
C15 C16 C17 N3 0.0 .
C13 N3 C17 C16 0.0 .
Zn1 N3 C17 C16 179.6(2) .
C14 C15 C18 C19 -7.5(5) .
C16 C15 C18 C19 172.0(4) .
C15 C18 C19 C20 -179.0(2) .
C18 C19 C20 C21 171.1(4) .
C18 C19 C20 N4 -8.7(4) .
N4 C20 C21 C22 0.0 .
C19 C20 C21 C22 -179.80(9) .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 N4 0.0 .
C23 C24 N4 C20 0.0 .
C21 C20 N4 C24 0.0 .
C19 C20 N4 C24 179.80(9) .
O3 Zn1 N3' C13' -41.9(6) 2_666
O4 Zn1 N3' C13' -154.8(6) 1_455
O2 Zn1 N3' C13' 50.5(6) .
O1 Zn1 N3' C13' 107.9(6) .
C25 Zn1 N3' C13' 79.1(6) .
O3 Zn1 N3' C17' 145.0(8) 2_666
O4 Zn1 N3' C17' 32.1(7) 1_455
O2 Zn1 N3' C17' -122.7(7) .
O1 Zn1 N3' C17' -65.3(7) .
C25 Zn1 N3' C17' -94.1(7) .
C17' N3' C13' C14' 0.0 .
Zn1 N3' C13' C14' -173.1(8) .
N3' C13' C14' C15' 0.0 .
C13' C14' C15' C16' 0.0 .
C13' C14' C15' C18' 179.6(3) .
C14' C15' C16' C17' 0.0 .
C18' C15' C16' C17' -179.6(3) .
C15' C16' C17' N3' 0.0 .
C13' N3' C17' C16' 0.0 .
Zn1 N3' C17' C16' 173.2(8) .
C20' C19' C18' C15' 171.3(8) .
C16' C15' C18' C19' -17.3(18) .
C14' C15' C18' C19' 163.1(17) .
C18' C19' C20' C21' 2.8(18) .
C18' C19' C20' N4' -177.1(18) .
N4' C20' C21' C22' 0.0 .
C19' C20' C21' C22' -179.92(10) .
C20' C21' C22' C23' 0.0 .
C21' C22' C23' C24' 0.0 .
C22' C23' C24' N4' 0.0 .
C23' C24' N4' C20' 0.0 .
C21' C20' N4' C24' 0.0 .
C19' C20' N4' C24' 179.92(10) .
