#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503318.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_4503318
loop_
_publ_author_name
'Li, Shun-Li'
'Lan, Ya-Qian'
'Ma, Jian-Fang'
'Fu, Yao-Mei'
'Yang, Jin'
'Ping, Guang-Ju'
'Liu, Jie'
'Su, Zhong-Min'
_publ_section_title
;
 Structures and Luminescent Properties of a Series of Zinc(II) and
 Cadmium(II) 4,4′-Oxydiphthalate Coordination Polymers with Various
 Ligands Based on Bis(pyridyl imidazole) under Hydrothermal Conditions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1610
_journal_paper_doi               10.1021/cg700994p
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C40 H30 N6 O11 Zn2, 3(H2 O)'
_chemical_formula_sum            'C40 H36 N6 O14 Zn2'
_chemical_formula_weight         955.49
_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                94.7440(10)
_cell_angle_beta                 99.8260(10)
_cell_angle_gamma                95.5430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2570(6)
_cell_length_b                   13.5140(6)
_cell_length_c                   14.6040(8)
_cell_measurement_reflns_used    11035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      1.42
_cell_volume                     1975.10(18)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12172
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0399
_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)+(0.0581P)²+0.5295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                6844
_reflns_number_total             8807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700994p-file003.cif
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503318
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
Zn1 Zn 0.80540(3) 0.19496(2) -0.00075(2) 0.03703(10) Uani 1 1 d .
Zn2 Zn 1.07479(4) 0.55973(2) 0.23670(2) 0.04702(11) Uani 1 1 d .
C1 C 0.8892(3) -0.0123(2) 0.0892(2) 0.0528(7) Uani 1 1 d .
H1 H 0.9698 -0.0190 0.0696 0.063 Uiso 1 1 calc R
C2 C 0.8408(3) -0.0656(2) 0.1523(2) 0.0521(7) Uani 1 1 d .
H2 H 0.8810 -0.1151 0.1835 0.062 Uiso 1 1 calc R
C3 C 0.7005(2) 0.03986(18) 0.10338(17) 0.0355(5) Uani 1 1 d .
C4 C 0.5894(3) 0.10021(18) 0.08696(16) 0.0342(5) Uani 1 1 d .
C5 C 0.4651(3) 0.0781(2) 0.1095(2) 0.0458(6) Uani 1 1 d .
H5 H 0.4466 0.0223 0.1404 0.055 Uiso 1 1 calc R
C6 C 0.3686(3) 0.1408(2) 0.0849(2) 0.0527(7) Uani 1 1 d .
H6 H 0.2843 0.1277 0.0995 0.063 Uiso 1 1 calc R
C7 C 0.3976(3) 0.2220(2) 0.0392(2) 0.0573(8) Uani 1 1 d .
H7 H 0.3336 0.2646 0.0224 0.069 Uiso 1 1 calc R
C8 C 0.5228(3) 0.2395(2) 0.0185(2) 0.0503(7) Uani 1 1 d .
H8 H 0.5423 0.2948 -0.0128 0.060 Uiso 1 1 calc R
C9 C 0.6493(3) -0.0601(2) 0.23624(19) 0.0461(7) Uani 1 1 d .
H9A H 0.6867 -0.1162 0.2642 0.055 Uiso 1 1 calc R
H9B H 0.5566 -0.0814 0.2096 0.055 Uiso 1 1 calc R
C10 C 0.6571(3) 0.02564(19) 0.31177(18) 0.0404(6) Uani 1 1 d .
C11 C 0.7590(3) 0.1032(2) 0.32842(19) 0.0411(6) Uani 1 1 d .
H11 H 0.8251 0.1039 0.2920 0.049 Uiso 1 1 calc R
C12 C 0.7645(3) 0.18016(19) 0.39871(18) 0.0404(6) Uani 1 1 d .
C13 C 0.6669(3) 0.1778(2) 0.4535(2) 0.0470(6) Uani 1 1 d .
H13 H 0.6696 0.2286 0.5010 0.056 Uiso 1 1 calc R
C14 C 0.5650(3) 0.0994(2) 0.4375(2) 0.0498(7) Uani 1 1 d .
H14 H 0.4993 0.0982 0.4743 0.060 Uiso 1 1 calc R
C15 C 0.5607(3) 0.0244(2) 0.3682(2) 0.0467(7) Uani 1 1 d .
H15 H 0.4927 -0.0281 0.3586 0.056 Uiso 1 1 calc R
C16 C 0.8793(3) 0.2625(2) 0.41969(19) 0.0445(6) Uani 1 1 d .
H16A H 0.8799 0.2974 0.4805 0.053 Uiso 1 1 calc R
H16B H 0.9622 0.2329 0.4224 0.053 Uiso 1 1 calc R
C17 C 0.7714(3) 0.3369(2) 0.2745(2) 0.0496(7) Uani 1 1 d .
H17 H 0.6919 0.2948 0.2607 0.059 Uiso 1 1 calc R
C18 C 0.8099(3) 0.4111(2) 0.2248(2) 0.0530(7) Uani 1 1 d .
H18 H 0.7607 0.4284 0.1701 0.064 Uiso 1 1 calc R
C19 C 0.9691(3) 0.40927(17) 0.34298(17) 0.0352(5) Uani 1 1 d .
C20 C 1.0944(3) 0.44360(17) 0.40618(17) 0.0347(5) Uani 1 1 d .
C21 C 1.1368(3) 0.4134(2) 0.49385(19) 0.0444(6) Uani 1 1 d .
H21 H 1.0847 0.3651 0.5176 0.053 Uiso 1 1 calc R
C22 C 1.2581(3) 0.4563(2) 0.5455(2) 0.0556(8) Uani 1 1 d .
H22 H 1.2881 0.4375 0.6046 0.067 Uiso 1 1 calc R
C23 C 1.3336(3) 0.5269(2) 0.5085(2) 0.0571(8) Uani 1 1 d .
H23 H 1.4158 0.5559 0.5417 0.069 Uiso 1 1 calc R
C24 C 1.2854(3) 0.5539(2) 0.4219(2) 0.0530(8) Uani 1 1 d .
H24 H 1.3363 0.6023 0.3974 0.064 Uiso 1 1 calc R
C25 C 1.3676(3) 0.2981(2) 0.3430(2) 0.0498(7) Uani 1 1 d .
H25 H 1.4369 0.2946 0.3924 0.060 Uiso 1 1 calc R
C26 C 1.2550(3) 0.23082(17) 0.32879(18) 0.0390(6) Uani 1 1 d .
C27 C 1.1541(3) 0.23297(18) 0.25426(17) 0.0373(5) Uani 1 1 d .
H27 H 1.0802 0.1852 0.2443 0.045 Uiso 1 1 calc R
C28 C 1.1623(3) 0.30652(18) 0.19343(17) 0.0350(5) Uani 1 1 d .
C29 C 1.2738(3) 0.37806(17) 0.20906(18) 0.0362(5) Uani 1 1 d .
C30 C 1.3761(3) 0.3710(2) 0.2826(2) 0.0483(7) Uani 1 1 d .
H30 H 1.4524 0.4164 0.2916 0.058 Uiso 1 1 calc R
C31 C 1.2880(3) 0.46558(19) 0.15230(19) 0.0426(6) Uani 1 1 d .
C32 C 1.0532(3) 0.3039(2) 0.11051(19) 0.0459(6) Uani 1 1 d .
C33 C 1.0884(3) -0.0830(2) 0.4081(2) 0.0488(7) Uani 1 1 d .
H38 H 1.0414 -0.1156 0.4481 0.059 Uiso 1 1 calc R
C34 C 1.1316(3) 0.0176(2) 0.4295(2) 0.0497(7) Uani 1 1 d .
H34 H 1.1157 0.0519 0.4836 0.060 Uiso 1 1 calc R
C35 C 1.1983(3) 0.06604(18) 0.36951(18) 0.0388(6) Uani 1 1 d .
C36 C 1.2240(3) 0.01499(18) 0.28977(18) 0.0366(5) Uani 1 1 d .
H36 H 1.2697 0.0487 0.2498 0.044 Uiso 1 1 calc R
C37 C 1.1820(2) -0.08652(17) 0.26900(16) 0.0315(5) Uani 1 1 d .
C38 C 1.1128(3) -0.13667(18) 0.32932(18) 0.0359(5) Uani 1 1 d .
C39 C 1.0708(3) -0.2472(2) 0.3136(2) 0.0456(7) Uani 1 1 d .
C40 C 1.2106(3) -0.13525(18) 0.17928(19) 0.0429(6) Uani 1 1 d .
N1 N 0.8019(2) 0.05328(16) 0.05829(16) 0.0416(5) Uani 1 1 d .
N2 N 0.6174(2) 0.18058(16) 0.04149(15) 0.0387(5) Uani 1 1 d .
N3 N 0.7203(2) -0.03287(16) 0.16178(16) 0.0414(5) Uani 1 1 d .
N4 N 0.9321(2) 0.45632(16) 0.26737(15) 0.0430(5) Uani 1 1 d .
N5 N 1.1688(2) 0.51376(15) 0.37085(16) 0.0413(5) Uani 1 1 d .
N6 N 0.8721(2) 0.33554(15) 0.34900(14) 0.0370(5) Uani 1 1 d .
O1 O 1.3715(3) 0.46719(18) 0.10115(18) 0.0704(7) Uani 1 1 d .
O2 O 1.2204(2) 0.53720(15) 0.16522(15) 0.0565(6) Uani 1 1 d .
O3 O 1.0598(3) 0.3666(3) 0.0561(2) 0.1339(16) Uani 1 1 d .
O4 O 0.9558(2) 0.23883(16) 0.10500(15) 0.0603(6) Uani 1 1 d .
O5 O 1.3268(3) -0.1415(2) 0.1702(2) 0.0923(10) Uani 1 1 d .
O6 O 1.1138(3) -0.16098(18) 0.11442(15) 0.0675(7) Uani 1 1 d .
O7 O 1.1394(3) -0.29754(14) 0.26782(19) 0.0693(7) Uani 1 1 d .
O8 O 0.9784(2) -0.28374(17) 0.34876(17) 0.0654(6) Uani 1 1 d .
O9 O 1.2446(2) 0.16515(13) 0.39666(13) 0.0508(5) Uani 1 1 d .
O1W O 0.7879(2) 0.34688(15) -0.01948(15) 0.0532(5) Uani 1 1 d D
H1A H 0.764(3) 0.376(2) -0.0711(15) 0.080 Uiso 1 1 d D
H1B H 0.861(2) 0.386(2) 0.006(2) 0.080 Uiso 1 1 d D
O2W O 0.5317(4) 0.2609(3) -0.3430(3) 0.1212(12) Uani 1 1 d D
H2A H 0.464(5) 0.274(5) -0.387(3) 0.182 Uiso 1 1 d D
H2B H 0.515(7) 0.303(4) -0.296(3) 0.182 Uiso 1 1 d D
O3W O 0.2954(4) 0.3043(3) -0.2634(3) 0.1202(12) Uani 1 1 d D
H3A H 0.2081(18) 0.299(5) -0.286(4) 0.180 Uiso 1 1 d D
H3B H 0.294(6) 0.335(5) -0.207(2) 0.180 Uiso 1 1 d D
O4W O 0.3728(3) 0.4369(3) -0.0927(2) 0.1012(10) Uani 1 1 d D
H4A H 0.377(5) 0.468(4) -0.0357(19) 0.152 Uiso 1 1 d D
H4B H 0.450(3) 0.465(4) -0.105(4) 0.152 Uiso 1 1 d D
O5W O 0.9352(4) 0.5959(4) 0.1223(2) 0.1316(16) Uani 1 1 d D
H5A H 0.942(8) 0.635(4) 0.077(3) 0.197 Uiso 1 1 d D
H5B H 0.940(8) 0.538(2) 0.091(4) 0.197 Uiso 1 1 d D
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
O4 Zn1 O6 107.00(10) . 2_755
O4 Zn1 O1W 88.75(9) . .
O6 Zn1 O1W 97.42(9) 2_755 .
O4 Zn1 N2 113.11(9) . .
O6 Zn1 N2 139.28(10) 2_755 .
O1W Zn1 N2 90.28(8) . .
O4 Zn1 N1 84.51(9) . .
O6 Zn1 N1 100.46(9) 2_755 .
O1W Zn1 N1 162.04(9) . .
N2 Zn1 N1 77.20(8) . .
O7 Zn2 O2 92.20(9) 1_565 .
O7 Zn2 N4 139.06(9) 1_565 .
O2 Zn2 N4 128.50(9) . .
O7 Zn2 O5W 89.74(17) 1_565 .
O2 Zn2 O5W 96.54(11) . .
N4 Zn2 O5W 89.75(14) . .
O7 Zn2 N5 95.23(10) 1_565 .
O2 Zn2 N5 98.27(9) . .
N4 Zn2 N5 76.66(8) . .
O5W Zn2 N5 164.17(11) . .
C2 C1 N1 109.7(3) . .
C2 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
C1 C2 N3 106.9(3) . .
C1 C2 H2 126.5 . .
N3 C2 H2 126.5 . .
N1 C3 N3 110.3(2) . .
N1 C3 C4 120.2(2) . .
N3 C3 C4 129.5(2) . .
N2 C4 C5 121.4(2) . .
N2 C4 C3 112.7(2) . .
C5 C4 C3 125.8(2) . .
C4 C5 C6 118.4(3) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C7 C6 C5 119.9(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 118.8(3) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
N2 C8 C7 122.5(3) . .
N2 C8 H8 118.7 . .
C7 C8 H8 118.7 . .
N3 C9 C10 112.5(2) . .
N3 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N3 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C11 C10 C15 118.8(3) . .
C11 C10 C9 122.3(2) . .
C15 C10 C9 118.8(2) . .
C10 C11 C12 121.1(2) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 119.0(2) . .
C13 C12 C16 119.8(3) . .
C11 C12 C16 121.1(2) . .
C12 C13 C14 120.0(3) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.3(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C10 120.7(3) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
N6 C16 C12 112.9(2) . .
N6 C16 H16A 109.0 . .
C12 C16 H16A 109.0 . .
N6 C16 H16B 109.0 . .
C12 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 N6 106.8(3) . .
C18 C17 H17 126.6 . .
N6 C17 H17 126.6 . .
C17 C18 N4 109.4(3) . .
C17 C18 H18 125.3 . .
N4 C18 H18 125.3 . .
N4 C19 N6 109.5(2) . .
N4 C19 C20 120.1(2) . .
N6 C19 C20 130.3(2) . .
N5 C20 C21 121.2(2) . .
N5 C20 C19 111.8(2) . .
C21 C20 C19 126.9(2) . .
C22 C21 C20 119.0(3) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C23 C22 C21 119.3(3) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C24 C23 C22 118.7(3) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
N5 C24 C23 123.0(3) . .
N5 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
C26 C25 C30 118.8(3) . .
C26 C25 H25 120.6 . .
C30 C25 H25 120.6 . .
C27 C26 C25 121.1(2) . .
C27 C26 O9 121.9(2) . .
C25 C26 O9 116.9(2) . .
C26 C27 C28 120.1(2) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 119.5(2) . .
C27 C28 C32 118.7(2) . .
C29 C28 C32 121.8(2) . .
C30 C29 C28 118.7(2) . .
C30 C29 C31 117.3(2) . .
C28 C29 C31 123.9(2) . .
C25 C30 C29 121.6(3) . .
C25 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
O1 C31 O2 123.1(3) . .
O1 C31 C29 118.6(2) . .
O2 C31 C29 118.1(2) . .
O3 C32 O4 123.9(3) . .
O3 C32 C28 119.4(3) . .
O4 C32 C28 116.5(2) . .
C34 C33 C38 122.1(2) . .
C34 C33 H38 118.9 . .
C38 C33 H38 118.9 . .
C35 C34 C33 118.9(3) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 O9 116.3(2) . .
C34 C35 C36 120.7(2) . .
O9 C35 C36 122.9(2) . .
C35 C36 C37 120.4(2) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C36 C37 C38 119.5(2) . .
C36 C37 C40 116.7(2) . .
C38 C37 C40 123.8(2) . .
C33 C38 C37 118.5(2) . .
C33 C38 C39 119.3(2) . .
C37 C38 C39 122.1(2) . .
O8 C39 O7 124.2(3) . .
O8 C39 C38 119.9(3) . .
O7 C39 C38 115.8(2) . .
O5 C40 O6 123.0(3) . .
O5 C40 C37 119.6(3) . .
O6 C40 C37 117.3(3) . .
C3 N1 C1 106.4(2) . .
C3 N1 Zn1 111.09(16) . .
C1 N1 Zn1 138.60(19) . .
C8 N2 C4 118.9(2) . .
C8 N2 Zn1 124.19(18) . .
C4 N2 Zn1 116.57(16) . .
C3 N3 C2 106.7(2) . .
C3 N3 C9 129.4(2) . .
C2 N3 C9 122.7(2) . .
C19 N4 C18 106.9(2) . .
C19 N4 Zn2 115.59(19) . .
C18 N4 Zn2 136.96(19) . .
C24 N5 C20 118.7(2) . .
C24 N5 Zn2 126.02(19) . .
C20 N5 Zn2 115.09(18) . .
C19 N6 C17 107.4(2) . .
C19 N6 C16 125.9(2) . .
C17 N6 C16 126.6(2) . .
C31 O2 Zn2 134.61(18) . .
C32 O4 Zn1 129.77(19) . .
C40 O6 Zn1 105.2(2) . 2_755
C39 O7 Zn2 115.96(19) . 1_545
C35 O9 C26 119.4(2) . .
Zn1 O1W H1A 131(2) . .
Zn1 O1W H1B 112(2) . .
H1A O1W H1B 100(3) . .
H2A O2W H2B 97(5) . .
H3A O3W H3B 98(5) . .
H4A O4W H4B 99(5) . .
Zn2 O5W H5A 133(5) . .
Zn2 O5W H5B 90(5) . .
H5A O5W H5B 99(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.994(2) .
Zn1 O6 2.018(2) 2_755
Zn1 O1W 2.114(2) .
Zn1 N2 2.119(2) .
Zn1 N1 2.163(2) .
Zn2 O7 1.968(2) 1_565
Zn2 O2 1.995(2) .
Zn2 N4 2.056(2) .
Zn2 O5W 2.130(3) .
Zn2 N5 2.197(2) .
C1 C2 1.346(4) .
C1 N1 1.368(4) .
C1 H1 0.9300 .
C2 N3 1.376(4) .
C2 H2 0.9300 .
C3 N1 1.329(3) .
C3 N3 1.361(3) .
C3 C4 1.462(4) .
C4 N2 1.352(3) .
C4 C5 1.382(4) .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.364(4) .
C6 H6 0.9300 .
C7 C8 1.372(4) .
C7 H7 0.9300 .
C8 N2 1.331(3) .
C8 H8 0.9300 .
C9 N3 1.461(3) .
C9 C10 1.519(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.382(3) .
C10 C15 1.391(4) .
C11 C12 1.390(4) .
C11 H11 0.9300 .
C12 C13 1.383(4) .
C12 C16 1.511(4) .
C13 C14 1.389(4) .
C13 H13 0.9300 .
C14 C15 1.364(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N6 1.484(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.352(4) .
C17 N6 1.369(4) .
C17 H17 0.9300 .
C18 N4 1.362(4) .
C18 H18 0.9300 .
C19 N4 1.337(3) .
C19 N6 1.358(3) .
C19 C20 1.459(4) .
C20 N5 1.350(3) .
C20 C21 1.388(4) .
C21 C22 1.386(4) .
C21 H21 0.9300 .
C22 C23 1.374(4) .
C22 H22 0.9300 .
C23 C24 1.370(5) .
C23 H23 0.9300 .
C24 N5 1.336(4) .
C24 H24 0.9300 .
C25 C26 1.374(4) .
C25 C30 1.382(4) .
C25 H25 0.9300 .
C26 C27 1.372(4) .
C26 O9 1.394(3) .
C27 C28 1.393(3) .
C27 H27 0.9300 .
C28 C29 1.399(3) .
C28 C32 1.498(4) .
C29 C30 1.384(4) .
C29 C31 1.509(4) .
C30 H30 0.9300 .
C31 O1 1.228(3) .
C31 O2 1.264(3) .
C32 O3 1.214(4) .
C32 O4 1.252(3) .
C33 C34 1.381(4) .
C33 C38 1.382(4) .
C33 H38 0.9300 .
C34 C35 1.370(4) .
C34 H34 0.9300 .
C35 O9 1.379(3) .
C35 C36 1.381(4) .
C36 C37 1.390(3) .
C36 H36 0.9300 .
C37 C38 1.399(3) .
C37 C40 1.504(3) .
C38 C39 1.502(4) .
C39 O8 1.235(3) .
C39 O7 1.258(3) .
C40 O5 1.231(4) .
C40 O6 1.250(4) .
O6 Zn1 2.018(2) 2_755
O7 Zn2 1.968(2) 1_545
O1W H1A 0.890(10) .
O1W H1B 0.88(3) .
O2W H2A 0.90(5) .
O2W H2B 0.91(5) .
O3W H3A 0.89(3) .
O3W H3B 0.89(4) .
O4W H4A 0.89(3) .
O4W H4B 0.90(4) .
O5W H5A 0.89(5) .
O5W H5B 0.88(4) .
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
O1W H1A O2 0.890(10) 1.893(16) 2.740(3) 158(3) 2_765
O1W H1B O3 0.88(3) 2.09(3) 2.797(4) 136(3) .
O2W H2B O3W 0.91(5) 2.38(6) 2.949(5) 121(5) .
O3W H3A O8 0.89(3) 1.96(3) 2.848(5) 174(6) 2_655
O3W H3B O4W 0.89(4) 2.07(3) 2.893(6) 152(6) .
O4W H4A O1 0.89(3) 2.01(3) 2.830(4) 152(5) 1_455
O4W H4B O1 0.90(4) 1.96(4) 2.838(4) 168(5) 2_765
O5W H5A O3 0.89(5) 1.94(4) 2.702(4) 143(6) 2_765
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_4
N1 C1 C2 N3 -0.2(4) . .
N1 C3 C4 N2 -14.2(3) . .
N3 C3 C4 N2 165.2(2) . .
N1 C3 C4 C5 162.5(3) . .
N3 C3 C4 C5 -18.1(4) . .
N2 C4 C5 C6 -0.4(4) . .
C3 C4 C5 C6 -176.8(3) . .
C4 C5 C6 C7 0.3(4) . .
C5 C6 C7 C8 0.0(5) . .
C6 C7 C8 N2 -0.2(5) . .
N3 C9 C10 C11 -24.2(4) . .
N3 C9 C10 C15 157.9(2) . .
C15 C10 C11 C12 -1.5(4) . .
C9 C10 C11 C12 -179.3(2) . .
C10 C11 C12 C13 0.9(4) . .
C10 C11 C12 C16 177.2(2) . .
C11 C12 C13 C14 -0.3(4) . .
C16 C12 C13 C14 -176.7(3) . .
C12 C13 C14 C15 0.3(4) . .
C13 C14 C15 C10 -0.8(4) . .
C11 C10 C15 C14 1.4(4) . .
C9 C10 C15 C14 179.3(3) . .
C13 C12 C16 N6 -108.7(3) . .
C11 C12 C16 N6 75.0(3) . .
N6 C17 C18 N4 -0.4(4) . .
N4 C19 C20 N5 -8.9(3) . .
N6 C19 C20 N5 174.7(2) . .
N4 C19 C20 C21 169.3(3) . .
N6 C19 C20 C21 -7.0(4) . .
N5 C20 C21 C22 -0.1(4) . .
C19 C20 C21 C22 -178.2(3) . .
C20 C21 C22 C23 -0.5(5) . .
C21 C22 C23 C24 0.9(5) . .
C22 C23 C24 N5 -0.8(5) . .
C30 C25 C26 C27 2.3(4) . .
C30 C25 C26 O9 -173.6(3) . .
C25 C26 C27 C28 -2.5(4) . .
O9 C26 C27 C28 173.2(2) . .
C26 C27 C28 C29 -0.1(4) . .
C26 C27 C28 C32 177.4(2) . .
C27 C28 C29 C30 2.8(4) . .
C32 C28 C29 C30 -174.6(3) . .
C27 C28 C29 C31 -175.0(2) . .
C32 C28 C29 C31 7.6(4) . .
C26 C25 C30 C29 0.5(5) . .
C28 C29 C30 C25 -3.1(4) . .
C31 C29 C30 C25 174.9(3) . .
C30 C29 C31 O1 70.6(4) . .
C28 C29 C31 O1 -111.6(3) . .
C30 C29 C31 O2 -104.2(3) . .
C28 C29 C31 O2 73.7(4) . .
C27 C28 C32 O3 -178.9(4) . .
C29 C28 C32 O3 -1.5(5) . .
C27 C28 C32 O4 4.9(4) . .
C29 C28 C32 O4 -177.7(3) . .
C38 C33 C34 C35 1.4(5) . .
C33 C34 C35 O9 -177.0(3) . .
C33 C34 C35 C36 -1.1(4) . .
C34 C35 C36 C37 0.2(4) . .
O9 C35 C36 C37 175.9(2) . .
C35 C36 C37 C38 0.3(4) . .
C35 C36 C37 C40 178.2(2) . .
C34 C33 C38 C37 -0.9(4) . .
C34 C33 C38 C39 176.0(3) . .
C36 C37 C38 C33 0.1(4) . .
C40 C37 C38 C33 -177.7(3) . .
C36 C37 C38 C39 -176.8(2) . .
C40 C37 C38 C39 5.4(4) . .
C33 C38 C39 O8 25.2(4) . .
C37 C38 C39 O8 -157.9(3) . .
C33 C38 C39 O7 -151.2(3) . .
C37 C38 C39 O7 25.6(4) . .
C36 C37 C40 O5 65.7(4) . .
C38 C37 C40 O5 -116.5(3) . .
C36 C37 C40 O6 -109.1(3) . .
C38 C37 C40 O6 68.7(3) . .
N3 C3 N1 C1 -0.4(3) . .
C4 C3 N1 C1 179.2(2) . .
N3 C3 N1 Zn1 -162.42(17) . .
C4 C3 N1 Zn1 17.1(3) . .
C2 C1 N1 C3 0.3(4) . .
C2 C1 N1 Zn1 154.6(2) . .
O4 Zn1 N1 C3 104.31(19) . .
O6 Zn1 N1 C3 -149.37(18) 2_755 .
O1W Zn1 N1 C3 35.9(4) . .
N2 Zn1 N1 C3 -10.92(17) . .
O4 Zn1 N1 C1 -49.1(3) . .
O6 Zn1 N1 C1 57.2(3) 2_755 .
O1W Zn1 N1 C1 -117.6(4) . .
N2 Zn1 N1 C1 -164.4(3) . .
C7 C8 N2 C4 0.0(4) . .
C7 C8 N2 Zn1 173.3(2) . .
C5 C4 N2 C8 0.3(4) . .
C3 C4 N2 C8 177.1(2) . .
C5 C4 N2 Zn1 -173.5(2) . .
C3 C4 N2 Zn1 3.3(3) . .
O4 Zn1 N2 C8 112.2(2) . .
O6 Zn1 N2 C8 -78.3(3) 2_755 .
O1W Zn1 N2 C8 23.4(2) . .
N1 Zn1 N2 C8 -169.6(2) . .
O4 Zn1 N2 C4 -74.4(2) . .
O6 Zn1 N2 C4 95.1(2) 2_755 .
O1W Zn1 N2 C4 -163.13(19) . .
N1 Zn1 N2 C4 3.88(18) . .
N1 C3 N3 C2 0.3(3) . .
C4 C3 N3 C2 -179.2(3) . .
N1 C3 N3 C9 167.7(2) . .
C4 C3 N3 C9 -11.7(4) . .
C1 C2 N3 C3 0.0(3) . .
C1 C2 N3 C9 -168.6(3) . .
C10 C9 N3 C3 -59.8(4) . .
C10 C9 N3 C2 105.9(3) . .
N6 C19 N4 C18 -0.3(3) . .
C20 C19 N4 C18 -177.3(2) . .
N6 C19 N4 Zn2 -172.94(16) . .
C20 C19 N4 Zn2 10.0(3) . .
C17 C18 N4 C19 0.5(3) . .
C17 C18 N4 Zn2 170.7(2) . .
O7 Zn2 N4 C19 -88.2(2) 1_565 .
O2 Zn2 N4 C19 84.3(2) . .
O5W Zn2 N4 C19 -177.5(2) . .
N5 Zn2 N4 C19 -5.70(18) . .
O7 Zn2 N4 C18 102.1(3) 1_565 .
O2 Zn2 N4 C18 -85.4(3) . .
O5W Zn2 N4 C18 12.8(3) . .
N5 Zn2 N4 C18 -175.4(3) . .
C23 C24 N5 C20 0.2(4) . .
C23 C24 N5 Zn2 174.7(2) . .
C21 C20 N5 C24 0.3(4) . .
C19 C20 N5 C24 178.7(2) . .
C21 C20 N5 Zn2 -174.8(2) . .
C19 C20 N5 Zn2 3.5(3) . .
O7 Zn2 N5 C24 -34.5(2) 1_565 .
O2 Zn2 N5 C24 58.5(2) . .
N4 Zn2 N5 C24 -173.8(2) . .
O5W Zn2 N5 C24 -142.4(6) . .
O7 Zn2 N5 C20 140.19(18) 1_565 .
O2 Zn2 N5 C20 -126.82(18) . .
N4 Zn2 N5 C20 0.92(17) . .
O5W Zn2 N5 C20 32.4(6) . .
N4 C19 N6 C17 0.0(3) . .
C20 C19 N6 C17 176.6(3) . .
N4 C19 N6 C16 175.9(2) . .
C20 C19 N6 C16 -7.5(4) . .
C18 C17 N6 C19 0.3(3) . .
C18 C17 N6 C16 -175.6(3) . .
C12 C16 N6 C19 -171.0(2) . .
C12 C16 N6 C17 4.1(4) . .
O1 C31 O2 Zn2 177.1(2) . .
C29 C31 O2 Zn2 -8.5(4) . .
O7 Zn2 O2 C31 145.6(3) 1_565 .
N4 Zn2 O2 C31 -29.5(3) . .
O5W Zn2 O2 C31 -124.4(3) . .
N5 Zn2 O2 C31 50.0(3) . .
O3 C32 O4 Zn1 14.7(6) . .
C28 C32 O4 Zn1 -169.28(19) . .
O6 Zn1 O4 C32 52.5(3) 2_755 .
O1W Zn1 O4 C32 -44.9(3) . .
N2 Zn1 O4 C32 -134.7(3) . .
N1 Zn1 O4 C32 151.7(3) . .
O5 C40 O6 Zn1 -6.2(4) . 2_755
C37 C40 O6 Zn1 168.42(17) . 2_755
O8 C39 O7 Zn2 9.3(4) . 1_545
C38 C39 O7 Zn2 -174.39(18) . 1_545
C34 C35 O9 C26 -149.9(3) . .
C36 C35 O9 C26 34.3(4) . .
C27 C26 O9 C35 46.4(4) . .
C25 C26 O9 C35 -137.7(3) . .
