#------------------------------------------------------------------------------
#$Date: 2015-08-31 12:00:59 +0300 (Mon, 31 Aug 2015) $
#$Revision: 153831 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117721.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_7117721
loop_
_publ_author_name
'S. A. Sapchenko'
'D. N. Dybtsev'
'D. G. Samsonenko'
'R. V. Belosludov'
'V. R. Belosludov'
'Y. Kawazoe'
'M. Schroder'
'V. P. Fedin'
_publ_section_title
;
 Selective gas adsorption in microporous metal-organic frameworks
 incorporating urotropine basic sites: an experimental and theoretical
 study
;
_journal_name_full               Chem.Commun.
_journal_page_first              13918
_journal_paper_doi               10.1039/C5cc05779E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_structural
'(Zn11 (H2 O)2 (C6 H12 N4)4 (C14 H8 O4)11) . 7(C3 H7 N O)'
_chemical_formula_sum            'C199 H189 N23 O53 Zn11'
_chemical_formula_weight         4469.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.845(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.018(1)
_cell_length_b                   20.783(1)
_cell_length_c                   37.062(1)
_cell_measurement_reflns_used    21523
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      35.25
_cell_measurement_theta_min      1.71
_cell_volume                     16899.0(12)
_computing_cell_refinement       'DENZO (Z. Otwinowski & W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski & W. Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 19.5
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            94135
_diffrn_reflns_theta_full        34.50
_diffrn_reflns_theta_max         35.25
_diffrn_reflns_theta_min         1.71
_diffrn_source                   synchrotron
_diffrn_source_type              'PAL Beamline 2D'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Z. Otwinowski & W. Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4596
_exptl_crystal_preparation       'gas sorption'
_exptl_crystal_recrystallization_method
'crystallization during the solvothermal reaction'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00245(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         29546
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                21523
_reflns_number_total             29546
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc05779e2.cif
_cod_data_source_block           sas274c
_cod_database_code               7117721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Zn1 Zn 0.771655(18) 0.17991(2) 0.648898(10) 0.04976(15) Uani 1 1 d . . .
Zn2 Zn 0.755265(18) 0.30814(2) 0.619382(10) 0.05193(15) Uani 1 1 d . . .
Zn3 Zn 0.93903(2) 0.01971(2) 0.734607(10) 0.05295(15) Uani 1 1 d . . .
Zn4 Zn 0.76524(2) -0.10236(2) 0.630570(11) 0.05775(16) Uani 1 1 d . . .
Zn5 Zn 0.86371(2) 0.48381(2) 0.528243(11) 0.05800(16) Uani 1 1 d . . .
Zn6 Zn 1.0000 0.5000 0.5000 0.04972(17) Uani 1 2 d S . .
N11 N 0.77933(13) 0.09145(14) 0.67472(7) 0.0477(7) Uani 1 1 d . . .
N12 N 0.85074(14) 0.02425(14) 0.71127(7) 0.0500(7) Uani 1 1 d . . .
N13 N 0.77732(13) -0.02573(14) 0.66705(7) 0.0511(7) Uani 1 1 d . . .
N14 N 0.74332(14) 0.02231(15) 0.72182(7) 0.0551(7) Uani 1 1 d . . .
C11 C 0.84119(15) 0.08606(18) 0.69233(8) 0.0488(8) Uani 1 1 d . . .
H11A H 0.8485 0.1217 0.7099 0.059 Uiso 1 1 calc R . .
H11B H 0.8709 0.0902 0.6739 0.059 Uiso 1 1 calc R . .
C12 C 0.76811(15) 0.03724(17) 0.64832(8) 0.0469(8) Uani 1 1 d . . .
H12A H 0.7259 0.0399 0.6369 0.056 Uiso 1 1 calc R . .
H12B H 0.7964 0.0409 0.6290 0.056 Uiso 1 1 calc R . .
C13 C 0.73494(17) 0.08422(19) 0.70324(9) 0.0563(9) Uani 1 1 d . . .
H13A H 0.7411 0.1196 0.7211 0.068 Uiso 1 1 calc R . .
H13B H 0.6928 0.0872 0.6918 0.068 Uiso 1 1 calc R . .
C14 C 0.83990(16) -0.02900(18) 0.68482(9) 0.0509(8) Uani 1 1 d . . .
H14A H 0.8696 -0.0261 0.6663 0.061 Uiso 1 1 calc R . .
H14B H 0.8460 -0.0708 0.6974 0.061 Uiso 1 1 calc R . .
C15 C 0.73320(17) -0.02958(19) 0.69608(9) 0.0544(9) Uani 1 1 d . . .
H15A H 0.6909 -0.0273 0.6847 0.065 Uiso 1 1 calc R . .
H15B H 0.7383 -0.0713 0.7089 0.065 Uiso 1 1 calc R . .
C16 C 0.80546(18) 0.01793(19) 0.73924(9) 0.0552(9) Uani 1 1 d . . .
H16A H 0.8111 -0.0240 0.7518 0.066 Uiso 1 1 calc R . .
H16B H 0.8122 0.0525 0.7575 0.066 Uiso 1 1 calc R . .
N21 N 0.74146(14) 0.39703(17) 0.59549(9) 0.0628(9) Uani 1 1 d . . .
N22 N 0.78693(15) 0.47422(15) 0.55648(8) 0.0584(8) Uani 1 1 d . . .
N23 N 0.6766(2) 0.4666(2) 0.55503(14) 0.0963(13) Uani 1 1 d U . .
N24 N 0.7360(3) 0.5121(2) 0.60771(13) 0.0993(15) Uani 1 1 d . . .
C21 C 0.79181(16) 0.41076(18) 0.57374(9) 0.0523(8) Uani 1 1 d . . .
H21A H 0.7931 0.3774 0.5548 0.063 Uiso 1 1 calc R . .
H21B H 0.8305 0.4085 0.5893 0.063 Uiso 1 1 calc R . .
C22 C 0.6837(2) 0.4025(3) 0.57184(15) 0.0945(18) Uani 1 1 d . . .
H22A H 0.6832 0.3694 0.5526 0.113 Uiso 1 1 calc R . .
H22B H 0.6489 0.3941 0.5864 0.113 Uiso 1 1 calc R . .
C23 C 0.7405(3) 0.4503(2) 0.62371(13) 0.0893(16) Uani 1 1 d . . .
H23A H 0.7054 0.4436 0.6383 0.107 Uiso 1 1 calc R . .
H23B H 0.7782 0.4480 0.6402 0.107 Uiso 1 1 calc R . .
C24 C 0.7286(2) 0.4774(3) 0.53388(14) 0.0858(15) Uani 1 1 d . . .
H24A H 0.7246 0.5203 0.5222 0.103 Uiso 1 1 calc R . .
H24B H 0.7285 0.4446 0.5145 0.103 Uiso 1 1 calc R . .
C25 C 0.6795(3) 0.5136(3) 0.5837(2) 0.118(2) Uani 1 1 d U . .
H25A H 0.6447 0.5066 0.5985 0.142 Uiso 1 1 calc R . .
H25B H 0.6749 0.5570 0.5728 0.142 Uiso 1 1 calc R . .
C26 C 0.7859(3) 0.5233(2) 0.58599(12) 0.0844(15) Uani 1 1 d . . .
H26A H 0.8247 0.5215 0.6015 0.101 Uiso 1 1 calc R . .
H26B H 0.7821 0.5668 0.5752 0.101 Uiso 1 1 calc R . .
O11 O 0.82903(12) 0.23243(14) 0.68440(7) 0.0629(7) Uani 1 1 d . . .
O12 O 0.81786(14) 0.32997(13) 0.66041(6) 0.0675(7) Uani 1 1 d . . .
C101 C 0.83571(16) 0.2916(2) 0.68513(9) 0.0527(9) Uani 1 1 d . . .
C102 C 0.86675(17) 0.32052(19) 0.71893(9) 0.0546(9) Uani 1 1 d . . .
C103 C 0.90459(17) 0.2836(2) 0.74291(9) 0.0572(9) Uani 1 1 d . . .
H10A H 0.9123 0.2400 0.7372 0.069 Uiso 1 1 calc R . .
C104 C 0.93100(18) 0.3095(2) 0.77480(9) 0.0598(10) Uani 1 1 d . . .
H10B H 0.9576 0.2840 0.7904 0.072 Uiso 1 1 calc R . .
C105 C 0.91870(17) 0.3735(2) 0.78422(9) 0.0595(10) Uani 1 1 d . . .
C106 C 0.8809(2) 0.4101(2) 0.76027(10) 0.0691(11) Uani 1 1 d . . .
H10C H 0.8716 0.4531 0.7664 0.083 Uiso 1 1 calc R . .
C107 C 0.8567(2) 0.3850(2) 0.72788(10) 0.0663(11) Uani 1 1 d . . .
H10D H 0.8329 0.4117 0.7114 0.080 Uiso 1 1 calc R . .
C108 C 0.94579(18) 0.40025(19) 0.81942(9) 0.0591(10) Uani 1 1 d . . .
C109 C 0.9121(2) 0.4377(2) 0.84116(10) 0.0706(11) Uani 1 1 d . . .
H10E H 0.8711 0.4484 0.8332 0.085 Uiso 1 1 calc R . .
C110 C 0.93698(18) 0.4600(2) 0.87441(10) 0.0654(11) Uani 1 1 d . . .
H11C H 0.9127 0.4852 0.8890 0.078 Uiso 1 1 calc R . .
C111 C 0.99689(17) 0.44607(19) 0.88673(9) 0.0561(9) Uani 1 1 d . . .
C112 C 1.03112(18) 0.4096(2) 0.86435(9) 0.0612(10) Uani 1 1 d . . .
H11D H 1.0726 0.4004 0.8718 0.073 Uiso 1 1 calc R . .
C113 C 1.00557(18) 0.3865(2) 0.83137(9) 0.0623(10) Uani 1 1 d . . .
H11E H 1.0295 0.3609 0.8168 0.075 Uiso 1 1 calc R . .
C114 C 1.02398(18) 0.46863(18) 0.92267(8) 0.0525(9) Uani 1 1 d . . .
O13 O 0.98892(11) 0.48997(13) 0.94473(6) 0.0572(6) Uani 1 1 d . . .
O14 O 1.08168(12) 0.46462(13) 0.92809(6) 0.0580(6) Uani 1 1 d . . .
O21 O 0.83772(13) 0.17308(14) 0.61534(7) 0.0678(7) Uani 1 1 d . . .
O22 O 0.82151(12) 0.26925(14) 0.58949(7) 0.0621(7) Uani 1 1 d . . .
C201 C 0.84594(17) 0.2156(2) 0.59171(9) 0.0554(9) Uani 1 1 d . . .
C202 C 0.88978(17) 0.19789(18) 0.56452(9) 0.0531(9) Uani 1 1 d . . .
C203 C 0.9221(2) 0.1407(2) 0.56781(11) 0.0724(12) Uani 1 1 d . . .
H20A H 0.9171 0.1129 0.5877 0.087 Uiso 1 1 calc R . .
C204 C 0.9622(2) 0.1235(2) 0.54207(11) 0.0725(12) Uani 1 1 d . . .
H20B H 0.9836 0.0839 0.5444 0.087 Uiso 1 1 calc R . .
C205 C 0.97090(18) 0.1638(2) 0.51326(9) 0.0582(9) Uani 1 1 d . . .
C206 C 0.93817(19) 0.2205(2) 0.51014(10) 0.0681(11) Uani 1 1 d . . .
H20C H 0.9430 0.2484 0.4903 0.082 Uiso 1 1 calc R . .
C207 C 0.89875(18) 0.2371(2) 0.53541(9) 0.0611(10) Uani 1 1 d . . .
H20D H 0.8771 0.2766 0.5328 0.073 Uiso 1 1 calc R . .
C208 C 1.0148(2) 0.1465(2) 0.48673(10) 0.0661(11) Uani 1 1 d . . .
C209 C 1.0193(2) 0.0839(2) 0.47377(12) 0.0760(12) Uani 1 1 d . . .
H20E H 0.9933 0.0515 0.4819 0.091 Uiso 1 1 calc R . .
C210 C 1.0608(2) 0.0683(2) 0.44945(12) 0.0785(13) Uani 1 1 d . . .
H21C H 1.0631 0.0251 0.4412 0.094 Uiso 1 1 calc R . .
C211 C 1.0986(2) 0.1132(2) 0.43690(11) 0.0771(13) Uani 1 1 d . . .
C212 C 1.0959(3) 0.1774(3) 0.44972(15) 0.0969(17) Uani 1 1 d . . .
H21D H 1.1224 0.2095 0.4417 0.116 Uiso 1 1 calc R . .
C213 C 1.0534(2) 0.1924(2) 0.47429(14) 0.0852(15) Uani 1 1 d . . .
H21E H 1.0509 0.2355 0.4827 0.102 Uiso 1 1 calc R . .
C214 C 1.1428(2) 0.0950(3) 0.40958(13) 0.0841(15) Uani 1 1 d . . .
O23 O 1.14595(16) 0.0402(2) 0.39922(8) 0.0966(11) Uani 1 1 d . . .
O24 O 1.1750(2) 0.1388(2) 0.39863(14) 0.1390(17) Uani 1 1 d U . .
O31 O 0.70313(14) 0.21707(16) 0.67372(8) 0.0755(8) Uani 1 1 d . . .
O32 O 0.69055(16) 0.31808(16) 0.65588(10) 0.0937(11) Uani 1 1 d . . .
C31 C 0.67692(18) 0.2707(2) 0.67378(10) 0.0614(10) Uani 1 1 d . . .
C32 C 0.62577(19) 0.2772(2) 0.69733(11) 0.0644(10) Uani 1 1 d . . .
C33 C 0.6110(2) 0.2262(3) 0.71862(15) 0.0914(16) Uani 1 1 d . . .
H33A H 0.6346 0.1879 0.7187 0.110 Uiso 1 1 calc R . .
C34 C 0.5632(2) 0.2298(3) 0.73945(14) 0.0974(18) Uani 1 1 d . . .
H34A H 0.5544 0.1942 0.7542 0.117 Uiso 1 1 calc R . .
C35 C 0.5275(2) 0.2837(2) 0.73957(12) 0.0735(12) Uani 1 1 d . . .
C36 C 0.5430(3) 0.3346(3) 0.71903(16) 0.1002(17) Uani 1 1 d U . .
H36A H 0.5194 0.3728 0.7189 0.120 Uiso 1 1 calc R . .
C37 C 0.5923(3) 0.3315(3) 0.69856(17) 0.104(2) Uani 1 1 d U . .
H37A H 0.6028 0.3681 0.6851 0.125 Uiso 1 1 calc R . .
O41 O 0.71007(15) 0.15567(16) 0.60647(9) 0.0867(10) Uani 1 1 d . . .
O42 O 0.69482(14) 0.25610(18) 0.58880(8) 0.0862(10) Uani 1 1 d . . .
C401 C 0.68495(18) 0.1970(3) 0.58683(10) 0.0665(11) Uani 1 1 d . . .
C402 C 0.6366(2) 0.1749(3) 0.55801(12) 0.0740(12) Uani 1 1 d . A .
C403 C 0.6228(3) 0.1143(3) 0.55196(17) 0.116(2) Uani 1 1 d . . .
H40A H 0.6446 0.0820 0.5658 0.139 Uiso 1 1 calc R . .
C404 C 0.5774(3) 0.0962(3) 0.52608(19) 0.128(3) Uani 1 1 d . A .
H40B H 0.5689 0.0516 0.5233 0.153 Uiso 1 1 calc R . .
C405 C 0.5457(2) 0.1358(3) 0.50542(14) 0.1042(16) Uani 1 1 d DU . .
C406 C 0.5581(3) 0.2008(4) 0.51128(19) 0.146(2) Uani 1 1 d U A .
H40C H 0.5347 0.2323 0.4978 0.175 Uiso 1 1 calc R . .
C407 C 0.6051(3) 0.2199(4) 0.53701(19) 0.146(3) Uani 1 1 d U . .
H40D H 0.6150 0.2642 0.5398 0.176 Uiso 1 1 calc R A .
C408 C 0.4949(4) 0.1148(5) 0.4801(2) 0.110(2) Uani 0.50 1 d PDU A 1
C409 C 0.5047(5) 0.0765(4) 0.4512(2) 0.103(3) Uani 0.50 1 d PDU A 1
H40E H 0.5445 0.0601 0.4491 0.123 Uiso 0.50 1 calc PR A 1
C410 C 0.4598(5) 0.0613(5) 0.4256(2) 0.101(3) Uani 0.50 1 d PDU A 1
H41A H 0.4697 0.0362 0.4054 0.121 Uiso 0.50 1 calc PR A 1
C411 C 0.4037(8) 0.0794(7) 0.4273(5) 0.100(2) Uani 0.50 1 d PDU A 1
C412 C 0.3886(6) 0.1253(7) 0.4575(3) 0.115(3) Uani 0.50 1 d PDU A 1
H41B H 0.3488 0.1424 0.4585 0.139 Uiso 0.50 1 calc PR A 1
C413 C 0.4360(5) 0.1412(6) 0.4836(3) 0.119(3) Uani 0.50 1 d PDU A 1
H41C H 0.4290 0.1690 0.5032 0.143 Uiso 0.50 1 calc PR A 1
C414 C 0.3525(6) 0.0664(7) 0.3989(4) 0.096(2) Uani 0.50 1 d PDU A 1
O43 O 0.2989(5) 0.0935(5) 0.4072(3) 0.100(2) Uani 0.50 1 d PDU . 1
O44 O 0.3601(3) 0.0404(4) 0.37302(19) 0.105(2) Uani 0.50 1 d PDU A 1
C415 C 0.4948(4) 0.1248(5) 0.4779(2) 0.110(2) Uani 0.50 1 d PDU A 2
C416 C 0.4494(4) 0.0814(5) 0.4848(3) 0.107(2) Uani 0.50 1 d PDU A 2
H41D H 0.4535 0.0576 0.5068 0.129 Uiso 0.50 1 calc PR A 2
C417 C 0.3978(4) 0.0715(5) 0.4608(3) 0.096(2) Uani 0.50 1 d PDU A 2
H41E H 0.3664 0.0438 0.4676 0.115 Uiso 0.50 1 calc PR A 2
C418 C 0.3918(8) 0.0989(7) 0.4295(5) 0.099(3) Uani 0.50 1 d PDU A 2
C419 C 0.4343(5) 0.1487(7) 0.4187(3) 0.120(3) Uani 0.50 1 d PDU A 2
H41F H 0.4273 0.1726 0.3968 0.144 Uiso 0.50 1 calc PR A 2
C420 C 0.4883(6) 0.1585(6) 0.4441(3) 0.125(3) Uani 0.50 1 d PDU A 2
H420 H 0.5192 0.1876 0.4381 0.151 Uiso 0.50 1 calc PR A 2
C421 C 0.3371(7) 0.0908(7) 0.4041(4) 0.094(2) Uani 0.50 1 d PDU . 2
O45 O 0.2984(4) 0.0540(4) 0.4088(2) 0.084(2) Uani 0.50 1 d PDU . 2
O46 O 0.3226(3) 0.1306(4) 0.3765(2) 0.110(2) Uani 0.50 1 d PDU . 2
O51 O 0.98114(14) -0.03843(15) 0.70101(7) 0.0721(8) Uani 1 1 d . . .
O52 O 1.07106(13) -0.05702(15) 0.73284(7) 0.0727(8) Uani 1 1 d . . .
C501 C 1.0315(2) -0.0669(2) 0.70635(11) 0.0716(12) Uani 1 1 d . . .
C502 C 1.0454(2) -0.1191(3) 0.68040(14) 0.0904(16) Uani 1 1 d . . .
C503 C 1.0020(3) -0.1322(3) 0.65122(16) 0.119(2) Uani 1 1 d . . .
H50A H 0.9653 -0.1082 0.6477 0.143 Uiso 1 1 calc R . .
C504 C 1.0151(3) -0.1823(3) 0.62756(17) 0.114(2) Uani 1 1 d U . .
H50B H 0.9851 -0.1944 0.6089 0.137 Uiso 1 1 calc R . .
C505 C 1.0696(3) -0.2142(3) 0.63060(15) 0.1019(19) Uani 1 1 d . . .
C506 C 1.1134(3) -0.1967(3) 0.65784(14) 0.0975(18) Uani 1 1 d . . .
H50C H 1.1523 -0.2167 0.6593 0.117 Uiso 1 1 calc R . .
C507 C 1.1010(2) -0.1502(3) 0.68302(13) 0.0939(17) Uani 1 1 d . . .
H50D H 1.1308 -0.1398 0.7021 0.113 Uiso 1 1 calc R . .
C508 C 1.0813(3) -0.2640(2) 0.60293(13) 0.0886(15) Uani 1 1 d . . .
C509 C 1.1374(2) -0.2710(2) 0.58894(13) 0.0859(14) Uani 1 1 d . . .
H50E H 1.1707 -0.2451 0.5981 0.103 Uiso 1 1 calc R . .
C510 C 1.1453(2) -0.3147(2) 0.56219(12) 0.0747(12) Uani 1 1 d . . .
H51A H 1.1838 -0.3185 0.5526 0.090 Uiso 1 1 calc R . .
C511 C 1.0971(2) -0.3536(2) 0.54898(10) 0.0652(10) Uani 1 1 d . . .
C512 C 1.0411(2) -0.3479(2) 0.56328(11) 0.0748(12) Uani 1 1 d . . .
H51B H 1.0082 -0.3751 0.5549 0.090 Uiso 1 1 calc R . .
C513 C 1.0334(3) -0.3027(2) 0.58972(13) 0.0843(14) Uani 1 1 d . . .
H51C H 0.9947 -0.2981 0.5990 0.101 Uiso 1 1 calc R . .
C514 C 1.1018(2) -0.3991(2) 0.51831(10) 0.0662(11) Uani 1 1 d . . .
O53 O 1.15337(14) -0.41110(15) 0.50745(7) 0.0728(8) Uani 1 1 d . . .
O54 O 1.05256(14) -0.42003(14) 0.50293(7) 0.0685(8) Uani 1 1 d . . .
O61 O 0.81815(15) 0.55529(17) 0.48767(8) 0.0839(9) Uani 1 1 d . . .
O62 O 0.91514(14) 0.55306(14) 0.50529(7) 0.0706(8) Uani 1 1 d . . .
C601 C 0.8705(2) 0.5749(2) 0.48419(11) 0.0720(12) Uani 1 1 d . . .
C602 C 0.8834(2) 0.6235(2) 0.45618(11) 0.0680(11) Uani 1 1 d . . .
C603 C 0.8411(2) 0.6347(2) 0.42737(13) 0.0821(14) Uani 1 1 d . . .
H60A H 0.8030 0.6130 0.4257 0.099 Uiso 1 1 calc R . .
C604 C 0.8546(2) 0.6780(2) 0.40083(13) 0.0793(13) Uani 1 1 d . . .
H60B H 0.8251 0.6859 0.3811 0.095 Uiso 1 1 calc R . .
C605 C 0.9086(2) 0.7095(2) 0.40210(11) 0.0688(11) Uani 1 1 d . . .
C606 C 0.9510(2) 0.6993(2) 0.43178(10) 0.0671(11) Uani 1 1 d . . .
H60C H 0.9886 0.7220 0.4335 0.081 Uiso 1 1 calc R . .
C607 C 0.9386(2) 0.6566(2) 0.45837(10) 0.0673(11) Uani 1 1 d . . .
H60D H 0.9678 0.6494 0.4783 0.081 Uiso 1 1 calc R . .
C608 C 0.92418(19) 0.7558(2) 0.37328(10) 0.0648(10) Uani 1 1 d . . .
C609 C 0.8784(2) 0.7897(2) 0.35276(11) 0.0670(11) Uani 1 1 d . . .
H60E H 0.8368 0.7826 0.3566 0.080 Uiso 1 1 calc R . .
C610 C 0.89374(18) 0.8337(2) 0.32691(10) 0.0618(10) Uani 1 1 d . . .
H61A H 0.8625 0.8566 0.3132 0.074 Uiso 1 1 calc R . .
C611 C 0.95404(17) 0.8446(2) 0.32090(9) 0.0584(9) Uani 1 1 d . . .
C612 C 0.99922(19) 0.8102(2) 0.34104(10) 0.0623(10) Uani 1 1 d . . .
H61B H 1.0408 0.8171 0.3370 0.075 Uiso 1 1 calc R . .
C613 C 0.98459(18) 0.7667(2) 0.36660(10) 0.0621(10) Uani 1 1 d . . .
H61C H 1.0161 0.7436 0.3800 0.075 Uiso 1 1 calc R . .
C614 C 0.96994(19) 0.89393(18) 0.29449(9) 0.0571(9) Uani 1 1 d . . .
O63 O 0.92629(12) 0.92202(14) 0.27664(7) 0.0631(7) Uani 1 1 d . . .
O64 O 1.02601(12) 0.90466(13) 0.29129(7) 0.0607(7) Uani 1 1 d . . .
O1M O 0.7384(5) -0.1738(3) 0.6610(2) 0.105(3) Uani 0.50 1 d PU . .
O2M O 0.7991(5) -0.1627(4) 0.66976(19) 0.111(3) Uani 0.50 1 d PU . .
O1D O 0.7459(2) 0.1383(3) 0.78780(13) 0.0716(18) Uani 0.50 1 d P . .
C11D C 0.7188(4) 0.1716(6) 0.8036(3) 0.088(3) Uani 0.50 1 d P . .
H11F H 0.6920 0.1546 0.8199 0.106 Uiso 0.50 1 calc PR . .
N1D N 0.7241(2) 0.2440(4) 0.79926(17) 0.073(2) Uani 0.50 1 d P . .
C12D C 0.7593(4) 0.2548(6) 0.7759(2) 0.084(3) Uani 0.50 1 d PU . .
H12C H 0.7632 0.3013 0.7727 0.125 Uiso 0.50 1 calc PR . .
H12D H 0.7433 0.2352 0.7530 0.125 Uiso 0.50 1 calc PR . .
H12E H 0.7993 0.2364 0.7834 0.125 Uiso 0.50 1 calc PR . .
C13D C 0.6854(5) 0.2741(7) 0.8206(3) 0.114(4) Uani 0.50 1 d P . .
H13C H 0.6889 0.3208 0.8177 0.171 Uiso 0.50 1 calc PR . .
H13D H 0.6961 0.2625 0.8460 0.171 Uiso 0.50 1 calc PR . .
H13E H 0.6435 0.2606 0.8134 0.171 Uiso 0.50 1 calc PR . .
O2D O 1.1925(6) -0.1028(5) 0.6065(3) 0.149(4) Uani 0.50 1 d PU . .
C21D C 1.1395(9) -0.0714(7) 0.6017(4) 0.130(5) Uani 0.50 1 d PU . .
H21F H 1.1105 -0.0830 0.5824 0.156 Uiso 0.50 1 calc PR . .
N2D N 1.1268(6) -0.0233(5) 0.6242(2) 0.105(3) Uani 0.50 1 d PU . .
C22D C 1.1686(7) -0.0041(6) 0.6546(3) 0.117(4) Uani 0.50 1 d P . .
H22C H 1.1507 0.0313 0.6676 0.175 Uiso 0.50 1 calc PR . .
H22D H 1.2071 0.0101 0.6458 0.175 Uiso 0.50 1 calc PR . .
H22E H 1.1762 -0.0407 0.6711 0.175 Uiso 0.50 1 calc PR . .
C23D C 1.0693(7) 0.0108(5) 0.6180(3) 0.110(4) Uani 0.50 1 d PU . .
H23C H 1.0466 -0.0061 0.5961 0.165 Uiso 0.50 1 calc PR . .
H23D H 1.0772 0.0568 0.6149 0.165 Uiso 0.50 1 calc PR . .
H23E H 1.0452 0.0047 0.6388 0.165 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0028 '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 -0.0031 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -0.0416 2.1555 '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
N11 Zn1 Zn2 174.08(7) . . ?
O11 Zn1 Zn2 78.67(8) . . ?
O11 Zn1 N11 98.82(11) . . yes
O21 Zn1 Zn2 84.50(8) . . ?
O21 Zn1 N11 100.91(11) . . yes
O21 Zn1 O11 89.76(12) . . yes
O21 Zn1 O41 88.52(14) . . yes
O31 Zn1 Zn2 75.03(9) . . ?
O31 Zn1 N11 99.57(12) . . yes
O31 Zn1 O11 86.97(13) . . yes
O31 Zn1 O21 159.52(12) . . yes
O31 Zn1 O41 88.38(14) . . yes
O41 Zn1 Zn2 83.28(10) . . ?
O41 Zn1 N11 99.15(12) . . yes
O41 Zn1 O11 161.95(13) . . yes
N21 Zn2 Zn1 176.56(10) . . ?
N21 Zn2 O22 101.84(11) . . yes
O12 Zn2 Zn1 82.33(8) . . ?
O12 Zn2 N21 100.90(13) . . yes
O12 Zn2 O22 91.37(12) . . yes
O12 Zn2 O32 87.06(15) . . yes
O22 Zn2 Zn1 76.79(8) . . ?
O32 Zn2 Zn1 85.13(9) . . ?
O32 Zn2 N21 96.17(12) . . yes
O32 Zn2 O22 161.89(12) . . yes
O42 Zn2 Zn1 76.76(10) . . ?
O42 Zn2 N21 100.08(14) . . yes
O42 Zn2 O12 158.82(12) . . yes
O42 Zn2 O22 87.16(14) . . yes
O42 Zn2 O32 87.83(16) . . yes
N12 Zn3 Zn3 177.19(8) . 2_756 ?
O51 Zn3 Zn3 77.22(8) . 2_756 ?
O51 Zn3 N12 103.58(11) . . yes
O51 Zn3 O52 88.58(13) . 2_756 yes
O51 Zn3 O64 87.68(12) . 3_766 yes
O52 Zn3 Zn3 84.70(8) 2_756 2_756 ?
O52 Zn3 N12 97.99(11) 2_756 . yes
O52 Zn3 O64 163.49(11) 2_756 3_766 yes
O63 Zn3 Zn3 82.95(8) 4_566 2_756 ?
O63 Zn3 N12 96.26(11) 4_566 . yes
O63 Zn3 O51 160.16(11) 4_566 . yes
O63 Zn3 O52 89.03(12) 4_566 2_756 yes
O63 Zn3 O64 89.05(12) 4_566 3_766 yes
O64 Zn3 Zn3 78.78(7) 3_766 2_756 ?
O64 Zn3 N12 98.52(11) 3_766 . yes
N13 Zn4 C421 108.5(3) . 3_656 ?
N13 Zn4 O45 97.0(2) . 3_656 yes
O24 Zn4 N13 127.34(19) 3_756 . yes
O24 Zn4 C421 112.1(3) 3_756 3_656 ?
O24 Zn4 O45 103.6(3) 3_756 3_656 yes
O24 Zn4 O46 120.4(3) 3_756 3_656 yes
O24 Zn4 O1M 106.0(3) 3_756 . yes
O24 Zn4 O2M 86.1(3) 3_756 . yes
O43 Zn4 N13 116.5(4) 3_656 . yes
O43 Zn4 O24 97.1(4) 3_656 3_756 yes
O43 Zn4 C421 16.3(4) 3_656 3_656 ?
O43 Zn4 O45 22.0(3) 3_656 3_656 yes
O43 Zn4 O46 45.0(4) 3_656 3_656 yes
O43 Zn4 O1M 104.6(4) 3_656 . yes
O43 Zn4 O2M 142.6(4) 3_656 . yes
O45 Zn4 C421 27.8(4) 3_656 3_656 ?
O46 Zn4 N13 111.9(3) 3_656 . yes
O46 Zn4 C421 32.0(4) 3_656 3_656 ?
O46 Zn4 O45 59.6(3) 3_656 3_656 yes
O1M Zn4 N13 103.3(2) . . yes
O1M Zn4 C421 93.7(5) . 3_656 ?
O1M Zn4 O45 121.3(4) . 3_656 yes
O1M Zn4 O46 61.8(4) . 3_656 yes
O1M Zn4 O2M 40.0(3) . . yes
O2M Zn4 N13 89.3(2) . . yes
O2M Zn4 C421 133.7(5) . 3_656 ?
O2M Zn4 O45 161.3(4) . 3_656 yes
O2M Zn4 O46 101.8(4) . 3_656 yes
N22 Zn5 O61 93.63(12) . . yes
N22 Zn5 C601 119.78(14) . . ?
O14 Zn5 N22 91.89(11) 2_756 . yes
O14 Zn5 O53 116.87(12) 2_756 3_756 yes
O14 Zn5 O61 150.97(13) 2_756 . yes
O14 Zn5 O62 99.31(12) 2_756 . yes
O14 Zn5 C601 128.27(15) 2_756 . ?
O53 Zn5 N22 98.28(13) 3_756 . yes
O53 Zn5 O61 90.48(12) 3_756 . yes
O53 Zn5 O62 109.29(12) 3_756 . yes
O53 Zn5 C601 98.98(13) 3_756 . ?
O61 Zn5 C601 29.47(13) . . ?
O62 Zn5 N22 140.96(12) . . yes
O62 Zn5 O61 59.99(12) . . yes
O62 Zn5 C601 30.67(14) . . ?
O13 Zn6 O13 179.995(2) 2_756 4_565 yes
O13 Zn6 O62 89.55(10) 2_756 . yes
O13 Zn6 O62 89.55(10) 4_565 3_766 ?
O13 Zn6 O62 90.44(10) 2_756 3_766 ?
O13 Zn6 O62 90.45(10) 4_565 . yes
O54 Zn6 O13 89.38(10) 3_756 2_756 yes
O54 Zn6 O13 89.40(10) 1_565 4_565 ?
O54 Zn6 O13 90.61(10) 1_565 2_756 yes
O54 Zn6 O13 90.61(10) 3_756 4_565 ?
O54 Zn6 O54 179.993(1) 1_565 3_756 ?
O54 Zn6 O62 85.99(12) 1_565 3_766 ?
O54 Zn6 O62 85.99(12) 3_756 . yes
O54 Zn6 O62 94.01(12) 1_565 . yes
O54 Zn6 O62 94.01(12) 3_756 3_766 ?
O62 Zn6 O62 180 . 3_766 yes
C11 N11 Zn1 108.1(2) . . ?
C11 N11 C12 109.2(3) . . ?
C11 N11 C13 108.3(3) . . ?
C12 N11 Zn1 111.27(19) . . ?
C12 N11 C13 107.6(3) . . ?
C13 N11 Zn1 112.3(2) . . ?
C11 N12 Zn3 109.4(2) . . ?
C11 N12 C14 109.1(3) . . ?
C11 N12 C16 109.2(3) . . ?
C14 N12 Zn3 109.6(2) . . ?
C14 N12 C16 108.1(3) . . ?
C16 N12 Zn3 111.3(2) . . ?
C12 N13 Zn4 111.31(19) . . ?
C12 N13 C15 108.0(3) . . ?
C14 N13 Zn4 108.4(2) . . ?
C14 N13 C12 109.5(3) . . ?
C14 N13 C15 108.2(3) . . ?
C15 N13 Zn4 111.4(2) . . ?
C13 N14 C16 109.7(3) . . ?
C15 N14 C13 109.8(3) . . ?
C15 N14 C16 109.3(3) . . ?
N11 C11 N12 111.7(3) . . ?
N11 C11 H11A 109.3 . . ?
N11 C11 H11B 109.3 . . ?
N12 C11 H11A 109.3 . . ?
N12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N11 C12 H12A 109.6 . . ?
N11 C12 H12B 109.6 . . ?
N13 C12 N11 110.4(2) . . ?
N13 C12 H12A 109.6 . . ?
N13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
N14 C13 N11 110.8(3) . . ?
N14 C13 H13A 109.5 . . ?
N14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
N13 C14 N12 110.6(3) . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N13 C15 H15A 109.4 . . ?
N13 C15 H15B 109.4 . . ?
N14 C15 N13 111.0(3) . . ?
N14 C15 H15A 109.4 . . ?
N14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N12 C16 H16A 109.7 . . ?
N12 C16 H16B 109.7 . . ?
N14 C16 N12 109.9(3) . . ?
N14 C16 H16A 109.7 . . ?
N14 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C21 N21 Zn2 108.8(2) . . ?
C21 N21 C22 108.2(3) . . ?
C21 N21 C23 107.1(3) . . ?
C22 N21 Zn2 114.2(3) . . ?
C22 N21 C23 106.7(4) . . ?
C23 N21 Zn2 111.5(2) . . ?
C21 N22 Zn5 105.9(2) . . ?
C21 N22 C24 108.5(3) . . ?
C21 N22 C26 107.4(3) . . ?
C24 N22 Zn5 114.7(2) . . ?
C24 N22 C26 108.5(4) . . ?
C26 N22 Zn5 111.5(3) . . ?
C24 N23 C22 107.9(4) . . ?
C25 N23 C22 107.7(5) . . ?
C25 N23 C24 107.7(5) . . ?
C23 N24 C25 107.4(5) . . ?
C23 N24 C26 110.6(4) . . ?
C26 N24 C25 107.9(4) . . ?
N21 C21 N22 112.8(3) . . ?
N21 C21 H21A 109.0 . . ?
N21 C21 H21B 109.0 . . ?
N22 C21 H21A 109.0 . . ?
N22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N21 C22 H22A 109.2 . . ?
N21 C22 H22B 109.2 . . ?
N23 C22 N21 111.9(4) . . ?
N23 C22 H22A 109.2 . . ?
N23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N21 C23 H23A 109.2 . . ?
N21 C23 H23B 109.2 . . ?
N24 C23 N21 112.1(4) . . ?
N24 C23 H23A 109.2 . . ?
N24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N22 C24 H24A 109.2 . . ?
N22 C24 H24B 109.2 . . ?
N23 C24 N22 111.9(4) . . ?
N23 C24 H24A 109.2 . . ?
N23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N23 C25 N24 114.5(5) . . ?
N23 C25 H25A 108.6 . . ?
N23 C25 H25B 108.6 . . ?
N24 C25 H25A 108.6 . . ?
N24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N22 C26 H26A 109.4 . . ?
N22 C26 H26B 109.4 . . ?
N24 C26 N22 111.1(4) . . ?
N24 C26 H26A 109.4 . . ?
N24 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C101 O11 Zn1 127.3(2) . . ?
C101 O12 Zn2 124.1(3) . . ?
O11 C101 O12 125.9(3) . . ?
O11 C101 C102 117.4(3) . . ?
O12 C101 C102 116.6(4) . . ?
C103 C102 C101 121.1(3) . . ?
C103 C102 C107 118.2(3) . . ?
C107 C102 C101 120.7(3) . . ?
C102 C103 H10A 119.4 . . ?
C104 C103 C102 121.1(4) . . ?
C104 C103 H10A 119.4 . . ?
C103 C104 H10B 119.9 . . ?
C103 C104 C105 120.3(4) . . ?
C105 C104 H10B 119.8 . . ?
C104 C105 C108 119.8(3) . . ?
C106 C105 C104 118.4(3) . . ?
C106 C105 C108 121.8(4) . . ?
C105 C106 H10C 119.4 . . ?
C107 C106 C105 121.2(4) . . ?
C107 C106 H10C 119.4 . . ?
C102 C107 H10D 119.6 . . ?
C106 C107 C102 120.8(4) . . ?
C106 C107 H10D 119.6 . . ?
C109 C108 C105 121.6(4) . . ?
C109 C108 C113 118.3(3) . . ?
C113 C108 C105 120.1(3) . . ?
C108 C109 H10E 119.5 . . ?
C108 C109 C110 121.0(4) . . ?
C110 C109 H10E 119.5 . . ?
C109 C110 H11C 119.5 . . ?
C109 C110 C111 121.1(4) . . ?
C111 C110 H11C 119.5 . . ?
C110 C111 C112 117.7(3) . . ?
C110 C111 C114 121.7(3) . . ?
C112 C111 C114 120.6(3) . . ?
C111 C112 H11D 119.5 . . ?
C113 C112 C111 120.9(4) . . ?
C113 C112 H11D 119.5 . . ?
C108 C113 C112 121.0(4) . . ?
C108 C113 H11E 119.5 . . ?
C112 C113 H11E 119.5 . . ?
O13 C114 C111 118.3(3) . . ?
O13 C114 O14 125.6(3) . . ?
O14 C114 C111 116.1(3) . . ?
C114 O13 Zn6 131.3(2) . 2_756 ?
C114 O14 Zn5 130.4(2) . 2_756 ?
C201 O21 Zn1 122.3(3) . . ?
C201 O22 Zn2 129.7(2) . . ?
O21 C201 C202 115.5(4) . . ?
O22 C201 O21 126.0(3) . . ?
O22 C201 C202 118.5(3) . . ?
C203 C202 C201 120.4(3) . . ?
C207 C202 C201 121.6(4) . . ?
C207 C202 C203 118.0(3) . . ?
C202 C203 H20A 119.8 . . ?
C202 C203 C204 120.5(4) . . ?
C204 C203 H20A 119.8 . . ?
C203 C204 H20B 119.7 . . ?
C205 C204 C203 120.6(4) . . ?
C205 C204 H20B 119.7 . . ?
C204 C205 C208 120.5(4) . . ?
C206 C205 C204 118.4(3) . . ?
C206 C205 C208 121.1(3) . . ?
C205 C206 H20C 119.6 . . ?
C207 C206 C205 120.8(4) . . ?
C207 C206 H20C 119.6 . . ?
C202 C207 H20D 119.2 . . ?
C206 C207 C202 121.7(4) . . ?
C206 C207 H20D 119.2 . . ?
C209 C208 C205 121.7(4) . . ?
C213 C208 C205 120.5(4) . . ?
C213 C208 C209 117.7(4) . . ?
C208 C209 H20E 119.4 . . ?
C210 C209 C208 121.2(5) . . ?
C210 C209 H20E 119.4 . . ?
C209 C210 H21C 119.3 . . ?
C211 C210 C209 121.5(5) . . ?
C211 C210 H21C 119.3 . . ?
C210 C211 C212 119.2(4) . . ?
C210 C211 C214 120.3(5) . . ?
C212 C211 C214 120.5(5) . . ?
C211 C212 H21D 120.7 . . ?
C213 C212 C211 118.6(5) . . ?
C213 C212 H21D 120.7 . . ?
C208 C213 C212 121.9(4) . . ?
C208 C213 H21E 119.1 . . ?
C212 C213 H21E 119.1 . . ?
O23 C214 C211 120.6(5) . . ?
O23 C214 O24 122.5(5) . . ?
O24 C214 C211 117.0(5) . . ?
C214 O24 Zn4 109.4(4) . 3_756 ?
C31 O31 Zn1 135.4(3) . . ?
C31 O32 Zn2 119.0(3) . . ?
O31 C31 C32 116.9(4) . . ?
O32 C31 O31 124.9(4) . . ?
O32 C31 C32 118.1(4) . . ?
C33 C32 C31 119.5(4) . . ?
C37 C32 C31 122.6(4) . . ?
C37 C32 C33 117.9(4) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33A 119.5 . . ?
C33 C34 H34A 119.3 . . ?
C33 C34 C35 121.4(4) . . ?
C35 C34 H34A 119.3 . . ?
C34 C35 C35 119.6(3) . 2_656 ?
C36 C35 C34 117.4(4) . . ?
C36 C35 C35 122.9(3) . 2_656 ?
C35 C36 H36A 119.4 . . ?
C35 C36 C37 121.3(5) . . ?
C37 C36 H36A 119.4 . . ?
C32 C37 C36 121.0(5) . . ?
C32 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C401 O41 Zn1 121.2(3) . . ?
C401 O42 Zn2 132.2(3) . . ?
O41 C401 O42 125.9(4) . . ?
O41 C401 C402 117.4(5) . . ?
O42 C401 C402 116.7(4) . . ?
C403 C402 C401 123.5(5) . . ?
C403 C402 C407 117.5(5) . . ?
C407 C402 C401 119.1(5) . . ?
C402 C403 H40A 119.2 . . ?
C402 C403 C404 121.7(5) . . ?
C404 C403 H40A 119.2 . . ?
C403 C404 H40B 117.8 . . ?
C405 C404 C403 124.3(6) . . ?
C405 C404 H40B 117.8 . . ?
C404 C405 C406 115.9(5) . . ?
C404 C405 C408 122.5(6) . . ?
C404 C405 C415 131.0(7) . . ?
C406 C405 C408 121.3(6) . . ?
C406 C405 C415 112.9(6) . . ?
C408 C405 C415 8.7(6) . . ?
C405 C406 H40C 119.8 . . ?
C405 C406 C407 120.4(6) . . ?
C407 C406 H40C 119.8 . . ?
C402 C407 C406 120.1(7) . . ?
C402 C407 H40D 120.0 . . ?
C406 C407 H40D 120.0 . . ?
C409 C408 C405 120.9(9) . . ?
C409 C408 C413 120.1(9) . . ?
C413 C408 C405 118.6(9) . . ?
C408 C409 H40E 118.8 . . ?
C410 C409 C408 122.3(10) . . ?
C410 C409 H40E 118.8 . . ?
C409 C410 H41A 118.7 . . ?
C411 C410 C409 122.6(13) . . ?
C411 C410 H41A 118.7 . . ?
C410 C411 C412 119.0(15) . . ?
C410 C411 C414 125.0(14) . . ?
C414 C411 C412 115.4(14) . . ?
C411 C412 H41B 121.4 . . ?
C413 C412 C411 117.3(13) . . ?
C413 C412 H41B 121.4 . . ?
C408 C413 H41C 120.8 . . ?
C412 C413 C408 118.5(12) . . ?
C412 C413 H41C 120.8 . . ?
O43 C414 C411 112.3(13) . . ?
O44 C414 C411 121.8(13) . . ?
O44 C414 O43 125.7(13) . . ?
C414 O43 Zn4 118.2(9) . 3_656 ?
C416 C415 C405 119.5(8) . . ?
C416 C415 C420 117.4(9) . . ?
C420 C415 C405 123.1(9) . . ?
C415 C416 H41D 118.8 . . ?
C415 C416 C417 122.5(10) . . ?
C417 C416 H41D 118.8 . . ?
C416 C417 H41E 119.2 . . ?
C418 C417 C416 121.5(13) . . ?
C418 C417 H41E 119.2 . . ?
C417 C418 C419 122.6(15) . . ?
C417 C418 C421 122.7(15) . . ?
C419 C418 C421 114.1(14) . . ?
C418 C419 H41F 122.6 . . ?
C420 C419 C418 114.8(12) . . ?
C420 C419 H41F 122.6 . . ?
C415 C420 C419 120.6(11) . . ?
C415 C420 H420 119.7 . . ?
C419 C420 H420 119.7 . . ?
C418 C421 Zn4 164.9(9) . 3_656 ?
O45 C421 Zn4 60.3(8) . 3_656 ?
O45 C421 C418 123.0(14) . . ?
O45 C421 O46 113.0(14) . . ?
O46 C421 Zn4 53.2(6) . 3_656 ?
O46 C421 C418 123.3(14) . . ?
C421 O45 Zn4 91.9(10) . 3_656 ?
C421 O46 Zn4 94.8(8) . 3_656 ?
C501 O51 Zn3 129.1(3) . . ?
C501 O52 Zn3 119.0(3) . 2_756 ?
O51 C501 O52 125.6(4) . . ?
O51 C501 C502 117.7(4) . . ?
O52 C501 C502 116.6(4) . . ?
C503 C502 C501 118.0(5) . . ?
C507 C502 C501 121.5(4) . . ?
C507 C502 C503 120.2(4) . . ?
C502 C503 H50A 121.3 . . ?
C504 C503 C502 117.4(5) . . ?
C504 C503 H50A 121.3 . . ?
C503 C504 H50B 118.9 . . ?
C505 C504 C503 122.2(5) . . ?
C505 C504 H50B 118.9 . . ?
C504 C505 C506 119.0(5) . . ?
C504 C505 C508 118.6(5) . . ?
C506 C505 C508 122.3(5) . . ?
C505 C506 H50C 119.7 . . ?
C505 C506 C507 120.7(5) . . ?
C507 C506 H50C 119.7 . . ?
C502 C507 C506 120.2(4) . . ?
C502 C507 H50D 119.9 . . ?
C506 C507 H50D 119.9 . . ?
C509 C508 C505 122.6(5) . . ?
C513 C508 C505 118.5(5) . . ?
C513 C508 C509 118.9(4) . . ?
C508 C509 H50E 119.6 . . ?
C510 C509 C508 120.9(5) . . ?
C510 C509 H50E 119.6 . . ?
C509 C510 H51A 120.0 . . ?
C509 C510 C511 120.1(5) . . ?
C511 C510 H51A 120.0 . . ?
C510 C511 C514 122.5(4) . . ?
C512 C511 C510 119.6(4) . . ?
C512 C511 C514 117.8(4) . . ?
C511 C512 H51B 120.2 . . ?
C513 C512 C511 119.7(4) . . ?
C513 C512 H51B 120.2 . . ?
C508 C513 H51C 119.6 . . ?
C512 C513 C508 120.9(5) . . ?
C512 C513 H51C 119.6 . . ?
O53 C514 C511 119.5(4) . . ?
O54 C514 C511 116.9(4) . . ?
O54 C514 O53 123.4(4) . . ?
C514 O53 Zn5 103.5(3) . 3_756 ?
C514 O54 Zn6 140.8(3) . 1_545 ?
C601 O61 Zn5 85.5(3) . . ?
Zn5 O62 Zn6 100.83(12) . . ?
C601 O62 Zn5 94.6(3) . . ?
C601 O62 Zn6 137.4(3) . . ?
O61 C601 Zn5 65.0(2) . . ?
O61 C601 O62 119.3(4) . . ?
O61 C601 C602 121.9(4) . . ?
O62 C601 Zn5 54.8(2) . . ?
O62 C601 C602 118.8(4) . . ?
C602 C601 Zn5 170.7(3) . . ?
C603 C602 C601 119.9(4) . . ?
C603 C602 C607 119.4(4) . . ?
C607 C602 C601 120.6(4) . . ?
C602 C603 H60A 120.3 . . ?
C602 C603 C604 119.4(4) . . ?
C604 C603 H60A 120.3 . . ?
C603 C604 H60B 119.0 . . ?
C605 C604 C603 122.0(4) . . ?
C605 C604 H60B 119.0 . . ?
C604 C605 C606 118.7(4) . . ?
C604 C605 C608 122.6(4) . . ?
C606 C605 C608 118.8(4) . . ?
C605 C606 H60C 119.9 . . ?
C607 C606 C605 120.3(4) . . ?
C607 C606 H60C 119.9 . . ?
C602 C607 H60D 119.9 . . ?
C606 C607 C602 120.2(4) . . ?
C606 C607 H60D 119.9 . . ?
C609 C608 C605 120.9(4) . . ?
C613 C608 C605 120.7(4) . . ?
C613 C608 C609 118.4(4) . . ?
C608 C609 H60E 120.0 . . ?
C610 C609 C608 120.1(4) . . ?
C610 C609 H60E 120.0 . . ?
C609 C610 H61A 119.6 . . ?
C611 C610 C609 120.8(4) . . ?
C611 C610 H61A 119.6 . . ?
C610 C611 C612 118.9(4) . . ?
C610 C611 C614 120.2(3) . . ?
C612 C611 C614 120.8(4) . . ?
C611 C612 H61B 119.6 . . ?
C613 C612 C611 120.8(4) . . ?
C613 C612 H61B 119.6 . . ?
C608 C613 H61C 119.5 . . ?
C612 C613 C608 121.0(4) . . ?
C612 C613 H61C 119.5 . . ?
O63 C614 C611 117.0(4) . . ?
O63 C614 O64 125.0(3) . . ?
O64 C614 C611 118.0(3) . . ?
C614 O63 Zn3 122.3(2) . 4_565 ?
C614 O64 Zn3 126.3(2) . 3_766 ?
O2M O1M Zn4 71.1(4) . . ?
O1M O2M Zn4 68.9(5) . . ?
O1D C11D H11F 119.6 . . ?
O1D C11D N1D 120.8(9) . . ?
N1D C11D H11F 119.6 . . ?
C12D N1D C11D 108.2(8) . . ?
C12D N1D C13D 141.9(12) . . ?
C13D N1D C11D 109.7(9) . . ?
N1D C12D H12C 109.5 . . ?
N1D C12D H12D 109.5 . . ?
N1D C12D H12E 109.5 . . ?
H12C C12D H12D 109.5 . . ?
H12C C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
N1D C13D H13C 109.5 . . ?
N1D C13D H13D 109.5 . . ?
N1D C13D H13E 109.5 . . ?
H13C C13D H13D 109.5 . . ?
H13C C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
O2D C21D H21F 119.8 . . ?
O2D C21D N2D 120.4(15) . . ?
N2D C21D H21F 119.8 . . ?
C21D N2D C22D 122.4(14) . . ?
C21D N2D C23D 119.1(12) . . ?
C22D N2D C23D 118.5(10) . . ?
N2D C22D H22C 109.5 . . ?
N2D C22D H22D 109.5 . . ?
N2D C22D H22E 109.5 . . ?
H22C C22D H22D 109.5 . . ?
H22C C22D H22E 109.5 . . ?
H22D C22D H22E 109.5 . . ?
N2D C23D H23C 109.5 . . ?
N2D C23D H23D 109.5 . . ?
N2D C23D H23E 109.5 . . ?
H23C C23D H23D 109.5 . . ?
H23C C23D H23E 109.5 . . ?
H23D C23D H23E 109.5 . . ?
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
Zn1 Zn2 2.8917(6) . ?
Zn1 N11 2.073(3) . yes
Zn1 O11 2.059(3) . yes
Zn1 O21 1.997(2) . yes
Zn1 O31 1.988(3) . yes
Zn1 O41 2.051(3) . yes
Zn2 N21 2.060(3) . yes
Zn2 O12 2.016(3) . yes
Zn2 O22 2.069(3) . yes
Zn2 O32 2.056(3) . yes
Zn2 O42 1.993(3) . yes
Zn3 Zn3 2.8271(8) 2_756 ?
Zn3 N12 2.062(3) . yes
Zn3 O51 2.016(3) . yes
Zn3 O52 2.023(3) 2_756 yes
Zn3 O63 2.011(3) 4_566 yes
Zn3 O64 2.027(3) 3_766 yes
Zn4 N13 2.092(3) . yes
Zn4 O24 1.928(4) 3_756 yes
Zn4 O43 1.912(10) 3_656 yes
Zn4 C421 2.510(15) 3_656 ?
Zn4 O45 2.181(9) 3_656 yes
Zn4 O46 2.017(7) 3_656 yes
Zn4 O1M 1.985(6) . yes
Zn4 O2M 2.014(7) . yes
Zn5 N22 2.072(3) . yes
Zn5 O14 1.974(2) 2_756 yes
Zn5 O53 2.023(3) 3_756 yes
Zn5 O61 2.285(3) . yes
Zn5 O62 2.059(3) . yes
Zn5 C601 2.513(4) . ?
Zn6 O13 2.053(2) 2_756 yes
Zn6 O13 2.053(2) 4_565 ?
Zn6 O54 2.023(3) 1_565 yes
Zn6 O54 2.023(3) 3_756 ?
Zn6 O62 2.193(3) . yes
Zn6 O62 2.193(3) 3_766 ?
N11 C11 1.464(4) . ?
N11 C12 1.499(4) . ?
N11 C13 1.506(4) . ?
N12 C11 1.470(4) . ?
N12 C14 1.484(4) . ?
N12 C16 1.503(4) . ?
N13 C12 1.487(5) . ?
N13 C14 1.478(4) . ?
N13 C15 1.511(4) . ?
N14 C13 1.464(5) . ?
N14 C15 1.445(5) . ?
N14 C16 1.465(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N21 C21 1.453(4) . ?
N21 C22 1.486(6) . ?
N21 C23 1.525(6) . ?
N22 C21 1.466(5) . ?
N22 C24 1.474(6) . ?
N22 C26 1.497(5) . ?
N23 C22 1.474(6) . ?
N23 C24 1.458(6) . ?
N23 C25 1.442(8) . ?
N24 C23 1.414(6) . ?
N24 C25 1.466(9) . ?
N24 C26 1.435(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O11 C101 1.238(5) . ?
O12 C101 1.253(4) . ?
C101 C102 1.501(5) . ?
C102 C103 1.395(5) . ?
C102 C107 1.403(6) . ?
C103 H10A 0.9500 . ?
C103 C104 1.381(5) . ?
C104 H10B 0.9500 . ?
C104 C105 1.407(6) . ?
C105 C106 1.391(6) . ?
C105 C108 1.495(5) . ?
C106 H10C 0.9500 . ?
C106 C107 1.374(5) . ?
C107 H10D 0.9500 . ?
C108 C109 1.381(6) . ?
C108 C113 1.383(6) . ?
C109 H10E 0.9500 . ?
C109 C110 1.386(5) . ?
C110 H11C 0.9500 . ?
C110 C111 1.389(5) . ?
C111 C112 1.391(5) . ?
C111 C114 1.488(5) . ?
C112 H11D 0.9500 . ?
C112 C113 1.387(5) . ?
C113 H11E 0.9500 . ?
C114 O13 1.252(4) . ?
C114 O14 1.272(4) . ?
O13 Zn6 2.053(2) 2_756 ?
O14 Zn5 1.974(2) 2_756 ?
O21 C201 1.268(5) . ?
O22 C201 1.238(5) . ?
C201 C202 1.499(5) . ?
C202 C203 1.387(6) . ?
C202 C207 1.379(5) . ?
C203 H20A 0.9500 . ?
C203 C204 1.398(5) . ?
C204 H20B 0.9500 . ?
C204 C205 1.383(5) . ?
C205 C206 1.381(6) . ?
C205 C208 1.479(5) . ?
C206 H20C 0.9500 . ?
C206 C207 1.374(5) . ?
C207 H20D 0.9500 . ?
C208 C209 1.393(6) . ?
C208 C213 1.383(6) . ?
C209 H20E 0.9500 . ?
C209 C210 1.375(6) . ?
C210 H21C 0.9500 . ?
C210 C211 1.359(7) . ?
C211 C212 1.419(7) . ?
C211 C214 1.510(6) . ?
C212 H21D 0.9500 . ?
C212 C213 1.395(6) . ?
C213 H21E 0.9500 . ?
C214 O23 1.206(6) . ?
C214 O24 1.243(7) . ?
O24 Zn4 1.928(4) 3_756 ?
O31 C31 1.255(5) . ?
O32 C31 1.238(5) . ?
C31 C32 1.488(5) . ?
C32 C33 1.377(6) . ?
C32 C37 1.351(6) . ?
C33 H33A 0.9500 . ?
C33 C34 1.359(6) . ?
C34 H34A 0.9500 . ?
C34 C35 1.368(7) . ?
C35 C35 1.489(8) 2_656 ?
C35 C36 1.364(7) . ?
C36 H36A 0.9500 . ?
C36 C37 1.376(6) . ?
C37 H37A 0.9500 . ?
O41 C401 1.227(5) . ?
O42 C401 1.248(5) . ?
C401 C402 1.515(6) . ?
C402 C403 1.311(7) . ?
C402 C407 1.368(8) . ?
C403 H40A 0.9500 . ?
C403 C404 1.378(7) . ?
C404 H40B 0.9500 . ?
C404 C405 1.289(8) . ?
C405 C406 1.391(9) . ?
C405 C408 1.463(8) . ?
C405 C415 1.468(8) . ?
C406 H40C 0.9500 . ?
C406 C407 1.403(8) . ?
C407 H40D 0.9500 . ?
C408 C409 1.366(9) . ?
C408 C413 1.424(9) . ?
C409 H40E 0.9500 . ?
C409 C410 1.349(12) . ?
C410 H41A 0.9500 . ?
C410 C411 1.30(2) . ?
C411 C412 1.53(2) . ?
C411 C414 1.50(2) . ?
C412 H41B 0.9500 . ?
C412 C413 1.402(14) . ?
C413 H41C 0.9500 . ?
C414 O43 1.366(19) . ?
C414 O44 1.127(16) . ?
O43 Zn4 1.912(10) 3_656 ?
C415 C416 1.385(9) . ?
C415 C420 1.431(9) . ?
C416 H41D 0.9500 . ?
C416 C417 1.401(12) . ?
C417 H41E 0.9500 . ?
C417 C418 1.29(2) . ?
C418 C419 1.47(2) . ?
C418 C421 1.48(2) . ?
C419 H41F 0.9500 . ?
C419 C420 1.469(15) . ?
C420 H420 0.9500 . ?
C421 Zn4 2.510(15) 3_656 ?
C421 O45 1.170(19) . ?
C421 O46 1.334(17) . ?
O45 Zn4 2.181(9) 3_656 ?
O46 Zn4 2.017(7) 3_656 ?
O51 C501 1.257(5) . ?
O52 Zn3 2.023(3) 2_756 ?
O52 C501 1.273(5) . ?
C501 C502 1.499(6) . ?
C502 C503 1.408(7) . ?
C502 C507 1.380(7) . ?
C503 H50A 0.9500 . ?
C503 C504 1.407(7) . ?
C504 H50B 0.9500 . ?
C504 C505 1.368(8) . ?
C505 C506 1.384(7) . ?
C505 C508 1.494(6) . ?
C506 H50C 0.9500 . ?
C506 C507 1.386(6) . ?
C507 H50D 0.9500 . ?
C508 C509 1.387(7) . ?
C508 C513 1.381(7) . ?
C509 H50E 0.9500 . ?
C509 C510 1.366(6) . ?
C510 H51A 0.9500 . ?
C510 C511 1.390(6) . ?
C511 C512 1.387(6) . ?
C511 C514 1.489(6) . ?
C512 H51B 0.9500 . ?
C512 C513 1.379(6) . ?
C513 H51C 0.9500 . ?
C514 O53 1.261(5) . ?
C514 O54 1.259(5) . ?
O53 Zn5 2.023(3) 3_756 ?
O54 Zn6 2.023(3) 1_545 ?
O61 C601 1.240(6) . ?
O62 C601 1.286(5) . ?
C601 C602 1.492(6) . ?
C602 C603 1.376(6) . ?
C602 C607 1.394(6) . ?
C603 H60A 0.9500 . ?
C603 C604 1.384(6) . ?
C604 H60B 0.9500 . ?
C604 C605 1.355(6) . ?
C605 C606 1.398(6) . ?
C605 C608 1.497(5) . ?
C606 H60C 0.9500 . ?
C606 C607 1.371(5) . ?
C607 H60D 0.9500 . ?
C608 C609 1.401(5) . ?
C608 C613 1.392(6) . ?
C609 H60E 0.9500 . ?
C609 C610 1.386(5) . ?
C610 H61A 0.9500 . ?
C610 C611 1.383(5) . ?
C611 C612 1.390(5) . ?
C611 C614 1.480(5) . ?
C612 H61B 0.9500 . ?
C612 C613 1.368(5) . ?
C613 H61C 0.9500 . ?
C614 O63 1.263(4) . ?
C614 O64 1.270(5) . ?
O63 Zn3 2.011(3) 4_565 ?
O64 Zn3 2.027(3) 3_766 ?
O1M O2M 1.369(11) . ?
O1D C11D 1.112(12) . ?
C11D H11F 0.9500 . ?
C11D N1D 1.519(14) . ?
N1D C12D 1.230(10) . ?
N1D C13D 1.360(11) . ?
C12D H12C 0.9800 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C13D H13C 0.9800 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
O2D C21D 1.336(18) . ?
C21D H21F 0.9500 . ?
C21D N2D 1.345(17) . ?
N2D C22D 1.448(15) . ?
N2D C23D 1.453(16) . ?
C22D H22C 0.9800 . ?
C22D H22D 0.9800 . ?
C22D H22E 0.9800 . ?
C23D H23C 0.9800 . ?
C23D H23D 0.9800 . ?
C23D H23E 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.418 -0.048 0.027 9022 1343 DMF
