#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:28:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179792 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008854.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_7008854
loop_
_publ_author_name
'Yong Lee, Jun'
'Jin Hong, Sung'
'Kim, Cheal'
'Kim, Youngmee'
_publ_section_title
;
 Construction of an interpenetrated 3-D network by [2 + 2]
 cycloaddition of Zn(ClO4)2 and 1,2-trans-(4-pyridyl)ethene: counter
 anion effects
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3716
_journal_paper_doi               10.1039/b511520e
_journal_year                    2005
_chemical_formula_sum            'C108 H130 N22 O32 Zn2'
_chemical_formula_weight         2379.08
_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                104.723(2)
_cell_angle_beta                 92.725(2)
_cell_angle_gamma                98.389(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4958(15)
_cell_length_b                   15.296(2)
_cell_length_c                   19.225(3)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.39
_cell_volume                     2941.6(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17817
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12420
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          1.729
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1063P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                7361
_reflns_number_total             12420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511520e.txt
_cod_data_source_block           '[{Zn(H2O)3(bpe)2}2(bpe)](NO3)4(4bpe)(14H2O)'
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008854
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 0.19874(3) 0.49563(2) 0.307713(19) 0.04383(14) Uani 1 1 d . . .
O1 O 0.1009(2) 0.4731(2) 0.39781(14) 0.0646(6) Uani 1 1 d D . .
H1 H 0.143(3) 0.463(3) 0.4321(14) 0.077 Uiso 1 1 d D . .
H2 H 0.0239(12) 0.479(3) 0.405(2) 0.077 Uiso 1 1 d D . .
O2 O 0.0201(2) 0.53059(16) 0.27837(13) 0.0566(6) Uani 1 1 d D . .
H3 H -0.012(3) 0.522(2) 0.2359(7) 0.068 Uiso 1 1 d D . .
H4 H 0.009(3) 0.5771(15) 0.3103(14) 0.068 Uiso 1 1 d D . .
O3 O 0.3668(2) 0.46670(16) 0.35640(15) 0.0598(6) Uani 1 1 d D . .
H5 H 0.4400(15) 0.499(2) 0.361(2) 0.072 Uiso 1 1 d D . .
H6 H 0.358(4) 0.435(2) 0.3860(15) 0.072 Uiso 1 1 d D . .
N1 N 0.2825(3) 0.51071(17) 0.20946(14) 0.0491(6) Uani 1 1 d . . .
C11 C 0.4053(3) 0.5498(2) 0.2092(2) 0.0582(9) Uani 1 1 d . . .
H11 H 0.4526 0.5805 0.2530 0.070 Uiso 1 1 calc R . .
C12 C 0.4649(4) 0.5457(3) 0.1445(3) 0.0795(14) Uani 1 1 d . . .
H12 H 0.5505 0.5731 0.1463 0.095 Uiso 1 1 calc R . .
C13 C 0.3961(4) 0.5007(3) 0.0775(2) 0.0656(10) Uiso 1 1 d D . .
C14 C 0.2731(4) 0.4633(3) 0.0806(2) 0.0705(10) Uiso 1 1 d . . .
H14 H 0.2234 0.4325 0.0376 0.085 Uiso 1 1 calc R . .
C15 C 0.2183(4) 0.4686(2) 0.14404(18) 0.0583(9) Uani 1 1 d . . .
H15 H 0.1323 0.4420 0.1423 0.070 Uiso 1 1 calc R . .
C16 C 0.4454(5) 0.4889(4) 0.0090(2) 0.1042(16) Uiso 1 1 d D . .
H16 H 0.3845 0.4589 -0.0296 0.125 Uiso 1 1 calc R . .
N21 N 0.2633(2) 0.63718(16) 0.36255(13) 0.0430(6) Uani 1 1 d . . .
C21 C 0.2968(3) 0.6660(2) 0.43446(17) 0.0468(7) Uani 1 1 d . . .
H21 H 0.3062 0.6222 0.4593 0.056 Uiso 1 1 calc R . .
C22 C 0.3175(3) 0.7560(2) 0.47248(17) 0.0493(8) Uani 1 1 d . . .
H22 H 0.3375 0.7722 0.5222 0.059 Uiso 1 1 calc R . .
C23 C 0.3085(3) 0.8237(2) 0.43637(17) 0.0429(7) Uani 1 1 d . . .
C24 C 0.2780(3) 0.7944(2) 0.36273(17) 0.0456(7) Uani 1 1 d . . .
H24 H 0.2726 0.8370 0.3362 0.055 Uiso 1 1 calc R . .
C25 C 0.2557(3) 0.7026(2) 0.32853(17) 0.0462(7) Uani 1 1 d . . .
H25 H 0.2341 0.6848 0.2789 0.055 Uiso 1 1 calc R . .
C26 C 0.3257(3) 0.9224(2) 0.47239(18) 0.0503(8) Uani 1 1 d . . .
H26 H 0.3218 0.9607 0.4419 0.060 Uiso 1 1 calc R . .
C27 C 0.3457(3) 0.9639(2) 0.54165(18) 0.0499(8) Uani 1 1 d . . .
H27 H 0.3516 0.9273 0.5733 0.060 Uiso 1 1 calc R . .
C28 C 0.3593(3) 1.0624(2) 0.57304(17) 0.0444(7) Uani 1 1 d . . .
C29 C 0.3838(3) 1.0998(2) 0.64751(18) 0.0527(8) Uani 1 1 d . . .
H29 H 0.3914 1.0618 0.6778 0.063 Uiso 1 1 calc R . .
C210 C 0.3965(3) 1.1935(2) 0.6762(2) 0.0585(9) Uani 1 1 d . . .
H210 H 0.4113 1.2165 0.7261 0.070 Uiso 1 1 calc R . .
N22 N 0.3888(3) 1.25294(18) 0.63652(17) 0.0558(7) Uani 1 1 d . . .
C211 C 0.3638(3) 1.2165(2) 0.5653(2) 0.0555(8) Uani 1 1 d . . .
H211 H 0.3556 1.2561 0.5364 0.067 Uiso 1 1 calc R . .
C212 C 0.3495(3) 1.1246(2) 0.53221(18) 0.0523(8) Uani 1 1 d . . .
H212 H 0.3331 1.1038 0.4823 0.063 Uiso 1 1 calc R . .
N31 N 0.1446(2) 0.35155(17) 0.25270(14) 0.0495(6) Uani 1 1 d . . .
C31 C 0.2334(3) 0.3025(2) 0.22306(18) 0.0528(8) Uani 1 1 d . . .
H31 H 0.3189 0.3313 0.2277 0.063 Uiso 1 1 calc R . .
C32 C 0.2039(3) 0.2112(2) 0.18598(18) 0.0550(8) Uani 1 1 d . . .
H32 H 0.2687 0.1800 0.1660 0.066 Uiso 1 1 calc R . .
C33 C 0.0778(3) 0.1658(2) 0.17842(18) 0.0549(8) Uani 1 1 d . . .
C34 C -0.0129(3) 0.2163(2) 0.20922(19) 0.0591(9) Uani 1 1 d . . .
H34 H -0.0988 0.1888 0.2058 0.071 Uiso 1 1 calc R . .
C35 C 0.0228(3) 0.3067(2) 0.24479(19) 0.0568(9) Uani 1 1 d . . .
H35 H -0.0410 0.3390 0.2647 0.068 Uiso 1 1 calc R . .
C36 C 0.0354(4) 0.0696(3) 0.1366(2) 0.0658(10) Uani 1 1 d . . .
H36 H -0.0490 0.0432 0.1400 0.079 Uiso 1 1 calc R . .
C37 C 0.1059(4) 0.0186(3) 0.0955(2) 0.0675(10) Uani 1 1 d . . .
H37 H 0.1914 0.0446 0.0946 0.081 Uiso 1 1 calc R . .
C38 C 0.0650(4) -0.0761(2) 0.05010(19) 0.0571(9) Uani 1 1 d . . .
C39 C 0.1524(4) -0.1207(3) 0.0103(2) 0.0691(10) Uani 1 1 d . . .
H39 H 0.2369 -0.0913 0.0115 0.083 Uiso 1 1 calc R . .
C310 C 0.1149(5) -0.2082(3) -0.0312(2) 0.0789(12) Uani 1 1 d . . .
H310 H 0.1764 -0.2365 -0.0576 0.095 Uiso 1 1 calc R . .
N32 N -0.0022(4) -0.2555(2) -0.03654(19) 0.0788(10) Uani 1 1 d . . .
C311 C -0.0870(4) -0.2120(3) 0.0002(2) 0.0721(11) Uani 1 1 d . . .
H311 H -0.1711 -0.2430 -0.0035 0.087 Uiso 1 1 calc R . .
C312 C -0.0594(4) -0.1229(2) 0.0443(2) 0.0643(10) Uani 1 1 d . . .
H312 H -0.1233 -0.0955 0.0692 0.077 Uiso 1 1 calc R . .
N41 N 0.2168(4) 0.6916(2) 0.10157(19) 0.0760(9) Uani 1 1 d . . .
C41 C 0.3377(4) 0.7372(3) 0.1119(2) 0.0738(11) Uani 1 1 d . . .
H41 H 0.4015 0.7082 0.0883 0.089 Uiso 1 1 calc R . .
C42 C 0.3722(4) 0.8234(3) 0.1548(2) 0.0685(10) Uani 1 1 d . . .
H42 H 0.4576 0.8523 0.1590 0.082 Uiso 1 1 calc R . .
C43 C 0.2824(4) 0.8690(2) 0.1924(2) 0.0610(9) Uani 1 1 d . . .
C44 C 0.1564(4) 0.8217(3) 0.1832(2) 0.0668(10) Uani 1 1 d . . .
H44 H 0.0914 0.8486 0.2072 0.080 Uiso 1 1 calc R . .
C45 C 0.1295(4) 0.7347(3) 0.1379(2) 0.0736(11) Uani 1 1 d . . .
H45 H 0.0449 0.7040 0.1323 0.088 Uiso 1 1 calc R . .
C46 C 0.3246(4) 0.9635(3) 0.2395(2) 0.0692(10) Uani 1 1 d . . .
H46 H 0.4109 0.9890 0.2403 0.083 Uiso 1 1 calc R . .
C47 C 0.2523(4) 1.0137(3) 0.2796(2) 0.0723(11) Uani 1 1 d . . .
H47 H 0.1681 0.9862 0.2820 0.087 Uiso 1 1 calc R . .
C48 C 0.2897(4) 1.1088(2) 0.3213(2) 0.0611(9) Uani 1 1 d . . .
C49 C 0.4158(4) 1.1561(3) 0.3308(2) 0.0685(10) Uani 1 1 d . . .
H49 H 0.4832 1.1263 0.3128 0.082 Uiso 1 1 calc R . .
C410 C 0.4393(4) 1.2478(3) 0.3672(2) 0.0769(11) Uani 1 1 d . . .
H410 H 0.5240 1.2784 0.3731 0.092 Uiso 1 1 calc R . .
N42 N 0.3474(3) 1.2958(2) 0.39481(19) 0.0756(9) Uani 1 1 d . . .
C411 C 0.2300(4) 1.2481(3) 0.3878(2) 0.0672(10) Uani 1 1 d . . .
H411 H 0.1651 1.2788 0.4083 0.081 Uiso 1 1 calc R . .
C412 C 0.1963(4) 1.1581(3) 0.3530(2) 0.0619(9) Uani 1 1 d . . .
H412 H 0.1111 1.1293 0.3502 0.074 Uiso 1 1 calc R . .
N5 N 0.5560(3) 0.2939(2) 0.1588(2) 0.0775(10) Uani 1 1 d . . .
C51 C 0.5853(4) 0.2177(3) 0.1730(2) 0.0718(11) Uani 1 1 d . . .
H51 H 0.6239 0.2221 0.2186 0.086 Uiso 1 1 calc R . .
C52 C 0.5614(4) 0.1335(3) 0.1241(2) 0.0674(10) Uani 1 1 d . . .
H52 H 0.5827 0.0825 0.1369 0.081 Uiso 1 1 calc R . .
C53 C 0.5054(3) 0.1246(2) 0.05520(19) 0.0550(8) Uani 1 1 d . . .
C54 C 0.4739(4) 0.2029(3) 0.0405(2) 0.0702(10) Uani 1 1 d . . .
H54 H 0.4342 0.2009 -0.0043 0.084 Uiso 1 1 calc R . .
C55 C 0.5024(5) 0.2841(3) 0.0936(3) 0.0829(13) Uani 1 1 d . . .
H55 H 0.4819 0.3363 0.0824 0.099 Uiso 1 1 calc R . .
C56 C 0.4811(3) 0.0384(2) -0.0018(2) 0.0610(9) Uani 1 1 d . . .
H57 H 0.4348 0.0382 -0.0443 0.073 Uiso 1 1 calc R . .
N6 N 0.0459(3) 0.30779(19) 0.63768(16) 0.0571(7) Uani 1 1 d . . .
C61 C 0.0659(3) 0.2467(2) 0.6739(2) 0.0579(9) Uani 1 1 d . . .
H61 H 0.0861 0.2675 0.7235 0.070 Uiso 1 1 calc R . .
C62 C 0.0583(3) 0.1544(2) 0.64192(18) 0.0537(8) Uani 1 1 d . . .
H62 H 0.0737 0.1152 0.6701 0.064 Uiso 1 1 calc R . .
C63 C 0.0279(3) 0.1195(2) 0.56800(17) 0.0454(7) Uani 1 1 d . . .
C64 C 0.0090(3) 0.1834(2) 0.52962(18) 0.0519(8) Uani 1 1 d . . .
H64 H -0.0102 0.1647 0.4798 0.062 Uiso 1 1 calc R . .
C65 C 0.0189(3) 0.2745(2) 0.5662(2) 0.0567(9) Uani 1 1 d . . .
H65 H 0.0059 0.3157 0.5394 0.068 Uiso 1 1 calc R . .
C66 C 0.0184(3) 0.0216(2) 0.53471(17) 0.0504(8) Uani 1 1 d . . .
H67 H 0.0398 -0.0143 0.5645 0.060 Uiso 1 1 calc R . .
N7 N 0.8235(4) 0.1488(4) 0.3369(3) 0.0971(14) Uani 1 1 d . . .
O71 O 0.7237(4) 0.1552(4) 0.3069(3) 0.173(2) Uani 1 1 d . . .
O72 O 0.8661(4) 0.0772(3) 0.3248(2) 0.1198(13) Uani 1 1 d . . .
O73 O 0.8882(4) 0.2181(3) 0.3801(2) 0.1169(12) Uani 1 1 d . . .
N8 N 0.2492(3) 0.2538(3) 0.8580(2) 0.0698(9) Uani 1 1 d . . .
O81 O 0.1831(3) 0.1872(3) 0.81418(18) 0.1053(10) Uani 1 1 d . . .
O82 O 0.2148(4) 0.3278(2) 0.8675(3) 0.1322(15) Uani 1 1 d . . .
O83 O 0.3420(3) 0.2429(3) 0.8911(2) 0.1260(14) Uani 1 1 d . . .
O1W O 0.9132(4) 0.4348(3) 0.0240(2) 0.1165(12) Uiso 1 1 d D . .
H1W H 0.971(4) 0.393(3) 0.033(3) 0.140 Uiso 1 1 d D . .
H2W H 0.829(3) 0.453(3) 0.028(3) 0.140 Uiso 1 1 d D . .
O2W O 0.8597(3) 0.5197(2) 0.15879(17) 0.0912(9) Uiso 1 1 d D . .
H3W H 0.833(4) 0.5799(18) 0.158(2) 0.109 Uiso 1 1 d D . .
H4W H 0.874(4) 0.467(2) 0.1192(18) 0.109 Uiso 1 1 d D . .
O3W O 0.7095(3) 0.44050(19) 0.25777(17) 0.0843(9) Uani 1 1 d D . .
H5W H 0.652(3) 0.3842(19) 0.230(2) 0.101 Uiso 1 1 d D . .
H6W H 0.767(4) 0.458(3) 0.2223(19) 0.101 Uiso 1 1 d D . .
O4W O 0.6105(3) 0.56245(16) 0.36588(15) 0.0685(7) Uani 1 1 d D . .
H7W H 0.635(4) 0.524(2) 0.3204(14) 0.082 Uiso 1 1 d D . .
H8W H 0.613(4) 0.6216(17) 0.354(2) 0.082 Uiso 1 1 d D . .
O5W O 0.1712(4) 0.6076(3) 0.6253(2) 0.1206(12) Uiso 1 1 d D . .
H9W H 0.251(4) 0.662(3) 0.628(3) 0.145 Uiso 1 1 d D . .
H10W H 0.225(4) 0.599(3) 0.6716(18) 0.145 Uiso 1 1 d D . .
O6W O 0.2303(5) 0.4669(3) 0.5179(3) 0.1573(17) Uiso 1 1 d D . .
H12W H 0.285(3) 0.526(2) 0.530(3) 0.189 Uiso 1 1 d D . .
O7W O 0.3139(4) 0.0287(3) 0.8185(2) 0.1254(13) Uiso 1 1 d D . .
H13W H 0.250(4) 0.037(4) 0.849(2) 0.151 Uiso 1 1 d D . .
H14W H 0.288(4) -0.010(3) 0.7721(14) 0.151 Uiso 1 1 d D . .
H11W H 0.1501(15) 0.4850(12) 0.5465(10) 0.000(4) 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
_geom_angle_publ_flag
O2 Zn1 O3 169.53(10) . . ?
O2 Zn1 O1 82.45(10) . . ?
O3 Zn1 O1 87.94(10) . . ?
O2 Zn1 N21 88.58(9) . . ?
O3 Zn1 N21 87.54(9) . . ?
O1 Zn1 N21 91.52(10) . . ?
O2 Zn1 N31 94.46(10) . . ?
O3 Zn1 N31 89.60(10) . . ?
O1 Zn1 N31 89.69(10) . . ?
N21 Zn1 N31 176.85(9) . . ?
O2 Zn1 N1 93.99(10) . . ?
O3 Zn1 N1 95.89(10) . . ?
O1 Zn1 N1 174.57(10) . . ?
N21 Zn1 N1 92.50(10) . . ?
N31 Zn1 N1 86.48(10) . . ?
Zn1 O1 H1 119(3) . . ?
Zn1 O1 H2 127(3) . . ?
H1 O1 H2 114(4) . . ?
Zn1 O2 H3 125(3) . . ?
Zn1 O2 H4 107(2) . . ?
H3 O2 H4 120(4) . . ?
Zn1 O3 H5 124(3) . . ?
Zn1 O3 H6 119(3) . . ?
H5 O3 H6 113(4) . . ?
C11 N1 C15 116.2(3) . . ?
C11 N1 Zn1 122.5(2) . . ?
C15 N1 Zn1 120.6(2) . . ?
N1 C11 C12 121.8(4) . . ?
N1 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 115.3(3) . . ?
C14 C13 C16 118.3(4) . . ?
C12 C13 C16 126.4(4) . . ?
C13 C14 C15 122.7(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
N1 C15 C14 123.4(4) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C16 C16 C13 131.8(7) 2_665 . ?
C16 C16 H16 114.1 2_665 . ?
C13 C16 H16 114.1 . . ?
C25 N21 C21 116.3(3) . . ?
C25 N21 Zn1 120.8(2) . . ?
C21 N21 Zn1 122.4(2) . . ?
N21 C21 C22 123.5(3) . . ?
N21 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 116.8(3) . . ?
C24 C23 C26 119.1(3) . . ?
C22 C23 C26 124.1(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N21 C25 C24 123.6(3) . . ?
N21 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C27 C26 C23 128.8(3) . . ?
C27 C26 H26 115.6 . . ?
C23 C26 H26 115.6 . . ?
C26 C27 C28 125.4(3) . . ?
C26 C27 H27 117.3 . . ?
C28 C27 H27 117.3 . . ?
C212 C28 C29 115.9(3) . . ?
C212 C28 C27 123.3(3) . . ?
C29 C28 C27 120.8(3) . . ?
C210 C29 C28 119.9(3) . . ?
C210 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N22 C210 C29 123.8(3) . . ?
N22 C210 H210 118.1 . . ?
C29 C210 H210 118.1 . . ?
C210 N22 C211 115.9(3) . . ?
N22 C211 C212 124.2(3) . . ?
N22 C211 H211 117.9 . . ?
C212 C211 H211 117.9 . . ?
C211 C212 C28 120.2(3) . . ?
C211 C212 H212 119.9 . . ?
C28 C212 H212 119.9 . . ?
C31 N31 C35 116.2(3) . . ?
C31 N31 Zn1 120.5(2) . . ?
C35 N31 Zn1 123.3(2) . . ?
N31 C31 C32 123.0(3) . . ?
N31 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 116.7(3) . . ?
C34 C33 C36 119.1(3) . . ?
C32 C33 C36 124.1(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N31 C35 C34 123.8(3) . . ?
N31 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C37 C36 C33 125.6(4) . . ?
C37 C36 H36 117.2 . . ?
C33 C36 H36 117.2 . . ?
C36 C37 C38 127.1(4) . . ?
C36 C37 H37 116.4 . . ?
C38 C37 H37 116.4 . . ?
C39 C38 C312 117.1(3) . . ?
C39 C38 C37 119.6(3) . . ?
C312 C38 C37 123.2(3) . . ?
C310 C39 C38 119.6(4) . . ?
C310 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N32 C310 C39 124.8(4) . . ?
N32 C310 H310 117.6 . . ?
C39 C310 H310 117.6 . . ?
C311 N32 C310 115.6(3) . . ?
N32 C311 C312 124.5(4) . . ?
N32 C311 H311 117.7 . . ?
C312 C311 H311 117.7 . . ?
C38 C312 C311 118.3(4) . . ?
C38 C312 H312 120.8 . . ?
C311 C312 H312 120.8 . . ?
C45 N41 C41 116.2(3) . . ?
N41 C41 C42 123.4(4) . . ?
N41 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 116.3(4) . . ?
C42 C43 C46 119.2(4) . . ?
C44 C43 C46 124.5(3) . . ?
C45 C44 C43 119.0(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
N41 C45 C44 124.1(4) . . ?
N41 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C47 C46 C43 126.1(4) . . ?
C47 C46 H46 116.9 . . ?
C43 C46 H46 116.9 . . ?
C46 C47 C48 126.6(4) . . ?
C46 C47 H47 116.7 . . ?
C48 C47 H47 116.7 . . ?
C412 C48 C49 116.3(4) . . ?
C412 C48 C47 119.9(4) . . ?
C49 C48 C47 123.7(4) . . ?
C410 C49 C48 119.0(4) . . ?
C410 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
N42 C410 C49 124.2(4) . . ?
N42 C410 H410 117.9 . . ?
C49 C410 H410 117.9 . . ?
C411 N42 C410 115.4(3) . . ?
N42 C411 C412 125.3(4) . . ?
N42 C411 H411 117.4 . . ?
C412 C411 H411 117.4 . . ?
C411 C412 C48 119.8(4) . . ?
C411 C412 H412 120.1 . . ?
C48 C412 H412 120.1 . . ?
C55 N5 C51 115.9(3) . . ?
N5 C51 C52 123.5(4) . . ?
N5 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 116.8(3) . . ?
C54 C53 C56 119.3(3) . . ?
C52 C53 C56 123.9(3) . . ?
C55 C54 C53 118.6(4) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
N5 C55 C54 125.4(4) . . ?
N5 C55 H55 117.3 . . ?
C54 C55 H55 117.3 . . ?
C56 C56 C53 125.8(5) 2_655 . ?
C56 C56 H57 117.1 2_655 . ?
C53 C56 H57 117.1 . . ?
C61 N6 C65 115.7(3) . . ?
N6 C61 C62 123.8(3) . . ?
N6 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 116.0(3) . . ?
C62 C63 C66 120.2(3) . . ?
C64 C63 C66 123.8(3) . . ?
C65 C64 C63 119.4(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
N6 C65 C64 124.6(3) . . ?
N6 C65 H65 117.7 . . ?
C64 C65 H65 117.7 . . ?
C66 C66 C63 126.2(4) 2_556 . ?
C66 C66 H67 116.9 2_556 . ?
C63 C66 H67 116.9 . . ?
O71 N7 O72 121.8(6) . . ?
O71 N7 O73 119.5(6) . . ?
O72 N7 O73 118.6(5) . . ?
O83 N8 O82 122.1(4) . . ?
O83 N8 O81 119.4(4) . . ?
O82 N8 O81 118.5(4) . . ?
H1W O1W H2W 148(5) . . ?
H3W O2W H4W 131(4) . . ?
H5W O3W H6W 105(4) . . ?
H7W O4W H8W 101(3) . . ?
H9W O5W H10W 83.7(17) . . ?
H12W O6W H11W 99(2) . . ?
H13W O7W H14W 116(3) . . ?
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
Zn1 O2 2.113(2) . ?
Zn1 O3 2.113(2) . ?
Zn1 O1 2.131(3) . ?
Zn1 N21 2.145(2) . ?
Zn1 N31 2.166(3) . ?
Zn1 N1 2.171(3) . ?
O1 H1 0.840(2) . ?
O1 H2 0.840(2) . ?
O2 H3 0.840(2) . ?
O2 H4 0.840(2) . ?
O3 H5 0.839(2) . ?
O3 H6 0.840(2) . ?
N1 C11 1.341(4) . ?
N1 C15 1.353(4) . ?
C11 C12 1.410(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.345(5) . ?
C13 C16 1.416(2) . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.238(8) 2_665 ?
C16 H16 0.9300 . ?
N21 C25 1.336(4) . ?
N21 C21 1.352(4) . ?
C21 C22 1.365(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(4) . ?
C23 C26 1.473(4) . ?
C24 C25 1.371(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.313(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.457(4) . ?
C27 H27 0.9300 . ?
C28 C212 1.391(5) . ?
C28 C29 1.396(4) . ?
C29 C210 1.382(4) . ?
C29 H29 0.9300 . ?
C210 N22 1.335(5) . ?
C210 H210 0.9300 . ?
N22 C211 1.338(4) . ?
C211 C212 1.370(4) . ?
C211 H211 0.9300 . ?
C212 H212 0.9300 . ?
N31 C31 1.340(4) . ?
N31 C35 1.341(4) . ?
C31 C32 1.379(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 C36 1.478(5) . ?
C34 C35 1.365(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.301(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.479(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(5) . ?
C38 C312 1.379(5) . ?
C39 C310 1.362(5) . ?
C39 H39 0.9300 . ?
C310 N32 1.318(5) . ?
C310 H310 0.9300 . ?
N32 C311 1.314(5) . ?
C311 C312 1.391(5) . ?
C311 H311 0.9300 . ?
C312 H312 0.9300 . ?
N41 C45 1.328(5) . ?
N41 C41 1.335(5) . ?
C41 C42 1.353(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(5) . ?
C43 C46 1.489(5) . ?
C44 C45 1.374(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.298(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.457(5) . ?
C47 H47 0.9300 . ?
C48 C412 1.392(5) . ?
C48 C49 1.393(5) . ?
C49 C410 1.380(5) . ?
C49 H49 0.9300 . ?
C410 N42 1.344(5) . ?
C410 H410 0.9300 . ?
N42 C411 1.319(5) . ?
C411 C412 1.355(5) . ?
C411 H411 0.9300 . ?
C412 H412 0.9300 . ?
N5 C55 1.312(5) . ?
N5 C51 1.336(5) . ?
C51 C52 1.369(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(5) . ?
C53 C56 1.464(5) . ?
C54 C55 1.374(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C56 1.309(7) 2_655 ?
C56 H57 0.9300 . ?
N6 C61 1.333(4) . ?
N6 C65 1.338(4) . ?
C61 C62 1.377(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.388(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.396(5) . ?
C63 C66 1.458(4) . ?
C64 C65 1.378(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C66 1.339(6) 2_556 ?
C66 H67 0.9300 . ?
N7 O71 1.200(5) . ?
N7 O72 1.215(5) . ?
N7 O73 1.250(5) . ?
N8 O83 1.193(4) . ?
N8 O82 1.210(4) . ?
N8 O81 1.237(4) . ?
O1W H1W 0.981(19) . ?
O1W H2W 0.971(19) . ?
O2W H3W 1.004(19) . ?
O2W H4W 0.993(19) . ?
O3W H5W 0.985(19) . ?
O3W H6W 0.992(19) . ?
O4W H7W 0.990(18) . ?
O4W H8W 0.983(18) . ?
O5W H9W 1.081(19) . ?
O5W H10W 1.080(19) . ?
O6W H12W 0.961(19) . ?
O6W H11W 1.059(13) . ?
O7W H13W 0.916(19) . ?
O7W H14W 0.939(19) . ?
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
O2 Zn1 N1 C11 139.2(2) . . . . ?
O3 Zn1 N1 C11 -37.3(3) . . . . ?
O1 Zn1 N1 C11 -171.9(10) . . . . ?
N21 Zn1 N1 C11 50.5(3) . . . . ?
N31 Zn1 N1 C11 -126.5(3) . . . . ?
O2 Zn1 N1 C15 -50.7(2) . . . . ?
O3 Zn1 N1 C15 132.8(2) . . . . ?
O1 Zn1 N1 C15 -1.8(12) . . . . ?
N21 Zn1 N1 C15 -139.4(2) . . . . ?
N31 Zn1 N1 C15 43.5(2) . . . . ?
C15 N1 C11 C12 -1.2(5) . . . . ?
Zn1 N1 C11 C12 169.3(2) . . . . ?
N1 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C11 C12 C13 C16 -177.7(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C16 C13 C14 C15 178.0(4) . . . . ?
C11 N1 C15 C14 1.4(5) . . . . ?
Zn1 N1 C15 C14 -169.3(3) . . . . ?
C13 C14 C15 N1 -0.9(6) . . . . ?
C14 C13 C16 C16 -175.5(8) . . . 2_665 ?
C12 C13 C16 C16 2.0(12) . . . 2_665 ?
O2 Zn1 N21 C25 -52.7(2) . . . . ?
O3 Zn1 N21 C25 137.0(2) . . . . ?
O1 Zn1 N21 C25 -135.1(2) . . . . ?
N31 Zn1 N21 C25 112.2(17) . . . . ?
N1 Zn1 N21 C25 41.2(2) . . . . ?
O2 Zn1 N21 C21 118.2(2) . . . . ?
O3 Zn1 N21 C21 -52.1(2) . . . . ?
O1 Zn1 N21 C21 35.8(2) . . . . ?
N31 Zn1 N21 C21 -76.8(18) . . . . ?
N1 Zn1 N21 C21 -147.8(2) . . . . ?
C25 N21 C21 C22 2.5(4) . . . . ?
Zn1 N21 C21 C22 -168.8(2) . . . . ?
N21 C21 C22 C23 -2.2(5) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C21 C22 C23 C26 178.4(3) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C26 C23 C24 C25 -177.0(3) . . . . ?
C21 N21 C25 C24 -0.9(4) . . . . ?
Zn1 N21 C25 C24 170.6(2) . . . . ?
C23 C24 C25 N21 -1.0(5) . . . . ?
C24 C23 C26 C27 174.8(3) . . . . ?
C22 C23 C26 C27 -3.3(5) . . . . ?
C23 C26 C27 C28 -178.8(3) . . . . ?
C26 C27 C28 C212 1.6(5) . . . . ?
C26 C27 C28 C29 -178.4(3) . . . . ?
C212 C28 C29 C210 0.0(4) . . . . ?
C27 C28 C29 C210 180.0(3) . . . . ?
C28 C29 C210 N22 -1.1(5) . . . . ?
C29 C210 N22 C211 1.9(5) . . . . ?
C210 N22 C211 C212 -1.7(5) . . . . ?
N22 C211 C212 C28 0.8(5) . . . . ?
C29 C28 C212 C211 0.1(4) . . . . ?
C27 C28 C212 C211 -179.8(3) . . . . ?
O2 Zn1 N31 C31 147.5(3) . . . . ?
O3 Zn1 N31 C31 -42.1(3) . . . . ?
O1 Zn1 N31 C31 -130.1(3) . . . . ?
N21 Zn1 N31 C31 -17.4(19) . . . . ?
N1 Zn1 N31 C31 53.8(3) . . . . ?
O2 Zn1 N31 C35 -31.1(3) . . . . ?
O3 Zn1 N31 C35 139.2(3) . . . . ?
O1 Zn1 N31 C35 51.3(3) . . . . ?
N21 Zn1 N31 C35 163.9(17) . . . . ?
N1 Zn1 N31 C35 -124.9(3) . . . . ?
C35 N31 C31 C32 0.3(5) . . . . ?
Zn1 N31 C31 C32 -178.4(2) . . . . ?
N31 C31 C32 C33 -0.5(5) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C31 C32 C33 C36 176.8(3) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C36 C33 C34 C35 -176.5(3) . . . . ?
C31 N31 C35 C34 0.2(5) . . . . ?
Zn1 N31 C35 C34 178.9(3) . . . . ?
C33 C34 C35 N31 -0.5(6) . . . . ?
C34 C33 C36 C37 168.6(4) . . . . ?
C32 C33 C36 C37 -8.0(6) . . . . ?
C33 C36 C37 C38 -176.6(3) . . . . ?
C36 C37 C38 C39 -179.4(4) . . . . ?
C36 C37 C38 C312 1.8(6) . . . . ?
C312 C38 C39 C310 -1.6(6) . . . . ?
C37 C38 C39 C310 179.6(3) . . . . ?
C38 C39 C310 N32 -0.1(7) . . . . ?
C39 C310 N32 C311 1.7(7) . . . . ?
C310 N32 C311 C312 -1.7(6) . . . . ?
C39 C38 C312 C311 1.5(5) . . . . ?
C37 C38 C312 C311 -179.7(3) . . . . ?
N32 C311 C312 C38 0.2(6) . . . . ?
C45 N41 C41 C42 -1.9(6) . . . . ?
N41 C41 C42 C43 1.5(6) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C41 C42 C43 C46 179.5(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C46 C43 C44 C45 179.8(3) . . . . ?
C41 N41 C45 C44 1.1(6) . . . . ?
C43 C44 C45 N41 -0.1(6) . . . . ?
C42 C43 C46 C47 -177.9(4) . . . . ?
C44 C43 C46 C47 2.0(6) . . . . ?
C43 C46 C47 C48 -174.6(3) . . . . ?
C46 C47 C48 C412 170.2(4) . . . . ?
C46 C47 C48 C49 -8.3(6) . . . . ?
C412 C48 C49 C410 -2.8(5) . . . . ?
C47 C48 C49 C410 175.7(4) . . . . ?
C48 C49 C410 N42 0.0(6) . . . . ?
C49 C410 N42 C411 2.9(6) . . . . ?
C410 N42 C411 C412 -3.0(6) . . . . ?
N42 C411 C412 C48 0.1(6) . . . . ?
C49 C48 C412 C411 2.8(5) . . . . ?
C47 C48 C412 C411 -175.8(3) . . . . ?
C55 N5 C51 C52 -0.4(6) . . . . ?
N5 C51 C52 C53 0.9(6) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C51 C52 C53 C56 177.3(4) . . . . ?
C52 C53 C54 C55 1.6(6) . . . . ?
C56 C53 C54 C55 -177.2(4) . . . . ?
C51 N5 C55 C54 0.6(7) . . . . ?
C53 C54 C55 N5 -1.2(7) . . . . ?
C54 C53 C56 C56 171.9(5) . . . 2_655 ?
C52 C53 C56 C56 -6.8(7) . . . 2_655 ?
C65 N6 C61 C62 -0.9(5) . . . . ?
N6 C61 C62 C63 -0.3(5) . . . . ?
C61 C62 C63 C64 1.3(4) . . . . ?
C61 C62 C63 C66 -179.2(3) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
C66 C63 C64 C65 179.3(3) . . . . ?
C61 N6 C65 C64 1.1(5) . . . . ?
C63 C64 C65 N6 -0.1(5) . . . . ?
C62 C63 C66 C66 175.3(4) . . . 2_556 ?
C64 C63 C66 C66 -5.2(6) . . . 2_556 ?
