#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:48:10 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348600.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_4348600
loop_
_publ_author_name
'Roztocki, Kornel'
'Jędrzejowski, Damian'
'Hodorowicz, Maciej'
'Senkovska, Irena'
'Kaskel, Stefan'
'Matoga, Dariusz'
_publ_section_title
;
 Isophthalate-Hydrazone 2D Zinc-Organic Framework: Crystal Structure,
 Selective Adsorption, and Tuning of Mechanochemical Synthetic Conditions.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9663
_journal_page_last               9670
_journal_paper_doi               10.1021/acs.inorgchem.6b01405
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C46 H41 N10 O12 Zn2'
_chemical_formula_weight         1056.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                101.385(3)
_cell_angle_beta                 94.968(2)
_cell_angle_gamma                109.331(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0578(3)
_cell_length_b                   15.0382(5)
_cell_length_c                   15.8120(5)
_cell_measurement_reflns_used    12091
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7252
_cell_measurement_theta_min      2.9373
_cell_volume                     2182.30(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31374
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.725
_diffrn_reflns_theta_min         2.937
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10262
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+4.0452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7821
_reflns_number_total             10262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01405_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4348600
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80367(3) 0.40301(2) 0.99171(2) 0.01159(9) Uani 1 1 d . . . . .
Zn2 Zn 0.70245(3) 0.09609(2) 0.50041(2) 0.01168(9) Uani 1 1 d . . . . .
O71 O 0.5927(2) 0.24408(16) 0.95601(14) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.8644(3) 0.3772(2) 1.39529(18) 0.0191(6) Uani 1 1 d . . . . .
H21 H 0.9057 0.3337 1.4122 0.023 Uiso 1 1 calc R U . . .
N39 N 0.6822(3) 0.08448(18) 0.95667(15) 0.0181(5) Uani 1 1 d . . . . .
N20 N 0.8178(2) 0.42800(17) 1.45183(15) 0.0191(5) Uani 1 1 d . . . . .
N31 N 0.7198(2) 0.08625(16) 0.63672(14) 0.0151(4) Uani 1 1 d . . . . .
O88 O 0.9044(2) 0.24528(14) 0.53595(13) 0.0192(4) Uani 1 1 d . . . . .
O68 O 0.8693(2) 0.55009(13) 1.03122(13) 0.0198(4) Uani 1 1 d . . . . .
O91 O 0.56889(19) 0.16997(14) 0.51918(12) 0.0165(4) Uani 1 1 d . . . . .
O69 O 0.93384(19) 0.32705(14) 0.97221(12) 0.0170(4) Uani 1 1 d . . . . .
O18 O 0.7403(3) 0.52944(17) 1.58553(15) 0.0354(6) Uani 1 1 d . . . . .
O92 O 0.6207(2) -0.05189(13) 0.45987(12) 0.0175(4) Uani 1 1 d . . . . .
O89 O 0.91089(18) 0.09810(13) 0.50141(12) 0.0166(4) Uani 1 1 d . . . . .
C22 C 0.8538(3) 0.3861(2) 1.30427(17) 0.0175(5) Uani 1 1 d . . . . .
O72 O 0.59529(19) 0.39370(15) 0.99045(13) 0.0202(4) Uani 1 1 d . . . . .
C34 C 0.7289(3) 0.05849(19) 0.80660(17) 0.0171(5) Uani 1 1 d . . . . .
C66 C 0.9237(3) 0.8015(2) 1.03590(18) 0.0181(5) Uani 1 1 d . . . . .
H66 H 1.0239 0.8245 1.0363 0.022 Uiso 1 1 calc R U . . .
N25 N 0.8298(2) 0.39409(16) 1.12791(14) 0.0153(4) Uani 1 1 d . . . . .
C13 C 0.8611(3) 0.3865(2) 0.71298(18) 0.0235(6) Uani 1 1 d . . . . .
H13 H 0.9107 0.3574 0.6745 0.028 Uiso 1 1 calc R U . . .
O38 O 0.7793(3) -0.02747(17) 0.90701(15) 0.0365(6) Uani 1 1 d . . . . .
N45 N 0.6816(2) 0.10390(16) 0.36356(14) 0.0156(5) Uani 1 1 d . . . . .
C63 C 0.3699(3) 0.26663(19) 0.96738(16) 0.0136(5) Uani 1 1 d . . . . .
C69 C 0.5292(3) 0.3032(2) 0.97115(17) 0.0162(5) Uani 1 1 d . . . . .
C61 C 0.7037(3) 0.66892(19) 1.02908(16) 0.0131(5) Uani 1 1 d . . . . .
H61 H 0.6535 0.6021 1.0253 0.016 Uiso 1 1 calc R U . . .
C85 C 0.3575(3) 0.20269(19) 0.53446(16) 0.0131(5) Uani 1 1 d . . . . .
N11 N 0.7921(2) 0.41202(16) 0.85495(14) 0.0157(5) Uani 1 1 d . . . . .
C81 C 1.2058(3) 0.32877(19) 0.54350(18) 0.0171(5) Uani 1 1 d . . . . .
H81 H 1.1541 0.3716 0.5468 0.020 Uiso 1 1 calc R U . . .
C41 C 0.6366(3) 0.1126(2) 0.09424(18) 0.0204(6) Uani 1 1 d . . . . .
H41 H 0.5817 0.1478 0.0754 0.024 Uiso 1 1 calc R U . . .
C43 C 0.7519(3) 0.0734(2) 0.22245(19) 0.0273(7) Uani 1 1 d . . . . .
H43 H 0.8114 0.0506 0.1874 0.033 Uiso 1 1 calc R U . . .
C65 C 0.1486(3) 0.1343(2) 0.96000(18) 0.0185(6) Uani 1 1 d . . . . .
H65 H 0.0983 0.0675 0.9563 0.022 Uiso 1 1 calc R U . . .
N19 N 0.8280(3) 0.41197(18) 1.53429(15) 0.0179(5) Uani 1 1 d . . . . .
C67 C 0.9336(3) 0.63572(19) 1.02922(16) 0.0129(5) Uani 1 1 d . . . . .
C15 C 0.7161(4) 0.4804(3) 0.7443(2) 0.0353(8) Uani 1 1 d . . . . .
H15 H 0.6639 0.5182 0.7277 0.042 Uiso 1 1 calc R U . . .
C86 C 1.2093(3) 0.16609(19) 0.52789(16) 0.0126(5) Uani 1 1 d . . . . .
H86 H 1.1601 0.0985 0.5208 0.015 Uiso 1 1 calc R U . . .
C87 C 0.9731(3) 0.1892(2) 0.52246(16) 0.0147(5) Uani 1 1 d . . . . .
C60 C 0.8513(3) 0.70305(18) 1.03112(16) 0.0127(5) Uani 1 1 d . . . . .
C17 C 0.7836(3) 0.4657(2) 1.59728(18) 0.0190(6) Uani 1 1 d . . . . .
C80 C 1.1331(3) 0.22921(19) 0.53177(16) 0.0141(5) Uani 1 1 d . . . . .
C32 C 0.7798(3) 0.0260(2) 0.66127(19) 0.0242(6) Uani 1 1 d . . . . .
H32 H 0.8198 -0.0073 0.6193 0.029 Uiso 1 1 calc R U . . .
C64 C 0.2956(3) 0.1683(2) 0.96134(18) 0.0176(5) Uani 1 1 d . . . . .
H64 H 0.3457 0.1244 0.9581 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7333(3) 0.0344(2) 0.89451(18) 0.0190(6) Uani 1 1 d . . . . .
C26 C 0.7770(3) 0.4455(2) 1.18607(18) 0.0210(6) Uani 1 1 d . . . . .
H26 H 0.7303 0.4849 1.1662 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6672(3) 0.1340(2) 0.69749(18) 0.0198(6) Uani 1 1 d . . . . .
H36 H 0.6257 0.1779 0.6815 0.024 Uiso 1 1 calc R U . . .
C90 C 0.4401(3) 0.13529(19) 0.53068(16) 0.0127(5) Uani 1 1 d . . . . .
C47 C 0.5681(3) 0.1381(2) 0.24092(19) 0.0239(6) Uani 1 1 d . . . . .
H47 H 0.4984 0.1613 0.2188 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9107(3) 0.3336(2) 1.24438(19) 0.0221(6) Uani 1 1 d . . . . .
H23 H 0.9586 0.2941 1.2627 0.027 Uiso 1 1 calc R U . . .
N40 N 0.6968(3) 0.07047(17) 1.03969(15) 0.0191(5) Uani 1 1 d . . . . .
C33 C 0.7867(3) 0.0100(2) 0.74410(19) 0.0239(6) Uani 1 1 d . . . . .
H33 H 0.8303 -0.0336 0.7584 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8604(3) 0.3743(2) 0.79756(18) 0.0229(6) Uani 1 1 d . . . . .
H12 H 0.9118 0.3367 0.8158 0.027 Uiso 1 1 calc R U . . .
C82 C 1.3536(3) 0.3652(2) 0.55034(19) 0.0195(6) Uani 1 1 d . . . . .
H82 H 1.4032 0.4329 0.5585 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8967(3) 0.3396(2) 1.15830(19) 0.0207(6) Uani 1 1 d . . . . .
H24 H 0.9363 0.3035 1.1184 0.025 Uiso 1 1 calc R U . . .
C44 C 0.7638(3) 0.0739(2) 0.31023(19) 0.0272(7) Uani 1 1 d . . . . .
H44 H 0.8336 0.0519 0.3343 0.033 Uiso 1 1 calc R U . . .
C46 C 0.5858(3) 0.1359(2) 0.32766(19) 0.0238(6) Uani 1 1 d . . . . .
H46 H 0.5273 0.1583 0.3640 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6521(3) 0.1065(2) 0.18574(18) 0.0185(6) Uani 1 1 d . . . . .
C84 C 0.4284(3) 0.3020(2) 0.54513(18) 0.0172(5) Uani 1 1 d . . . . .
H84 H 0.5293 0.3268 0.5489 0.021 Uiso 1 1 calc R U . . .
C16 C 0.7199(4) 0.4638(3) 0.8275(2) 0.0328(8) Uani 1 1 d . . . . .
H16 H 0.6688 0.4905 0.8666 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7870(3) 0.4439(2) 1.27349(18) 0.0216(6) Uani 1 1 d . . . . .
H27 H 0.7486 0.4820 1.3123 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6699(3) 0.1230(2) 0.78267(18) 0.0217(6) Uani 1 1 d . . . . .
H35 H 0.6321 0.1590 0.8238 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7881(3) 0.44185(19) 0.68584(17) 0.0171(5) Uani 1 1 d . . . . .
O50 O 0.0921(3) 0.1835(2) 0.2815(3) 0.0694(10) Uani 1 1 d . . . . .
C3 C 0.2128(4) 0.2384(3) 0.3175(3) 0.0427(9) Uani 1 1 d . . . . .
H3 H 0.2348 0.2530 0.3794 0.051 Uiso 1 1 calc R U . . .
N10 N 0.3150(4) 0.2787(2) 0.2725(2) 0.0469(8) Uani 1 1 d . . . . .
C2 C 0.2895(8) 0.2643(4) 0.1822(3) 0.085(2) Uani 1 1 d . . . . .
H2A H 0.3771 0.2996 0.1624 0.127 Uiso 1 1 calc R U . . .
H2B H 0.2596 0.1948 0.1547 0.127 Uiso 1 1 calc R U . . .
H2C H 0.2139 0.2883 0.1658 0.127 Uiso 1 1 calc R U . . .
C1 C 0.4538(5) 0.3456(3) 0.3212(3) 0.0561(11) Uani 1 1 d . . . . .
H1B H 0.5168 0.3690 0.2802 0.084 Uiso 1 1 calc R U . . .
H1A H 0.4413 0.4008 0.3599 0.084 Uiso 1 1 calc R U . . .
H1C H 0.4963 0.3119 0.3563 0.084 Uiso 1 1 calc R U . . .
N4 N 0.2499(3) 0.2410(3) 0.74758(19) 0.0477(9) Uani 1 1 d D . . . .
O5 O 0.3813(4) 0.4041(3) 0.7712(2) 0.0818(11) Uani 1 1 d D . . . .
C2A C 0.3757(7) 0.2028(6) 0.7497(4) 0.0359(15) Uani 0.477(6) 1 d D . P A 1
H2AC H 0.3377 0.1318 0.7383 0.054 Uiso 0.477(6) 1 calc R U P A 1
H2AB H 0.4324 0.2224 0.7047 0.054 Uiso 0.477(6) 1 calc R U P A 1
H2AA H 0.4362 0.2300 0.8073 0.054 Uiso 0.477(6) 1 calc R U P A 1
C1A C 0.1108(7) 0.1544(6) 0.7325(4) 0.0359(15) Uani 0.477(6) 1 d D . P A 1
H1AA H 0.1318 0.0944 0.7250 0.054 Uiso 0.477(6) 1 calc R U P A 1
H1AC H 0.0617 0.1611 0.7829 0.054 Uiso 0.477(6) 1 calc R U P A 1
H1AB H 0.0494 0.1519 0.6797 0.054 Uiso 0.477(6) 1 calc R U P A 1
C3A C 0.2612(7) 0.3265(6) 0.7593(5) 0.0356(19) Uani 0.477(6) 1 d D . P A 1
C3B C 0.3756(11) 0.3203(6) 0.7584(6) 0.063(3) Uani 0.523(6) 1 d D . P A 2
C1B C 0.1282(10) 0.2883(10) 0.7500(5) 0.092(4) Uani 0.523(6) 1 d D . P A 2
H1BA H 0.1729 0.3591 0.7617 0.137 Uiso 0.523(6) 1 calc R U P A 2
H1BC H 0.0645 0.2638 0.6934 0.137 Uiso 0.523(6) 1 calc R U P A 2
H1BB H 0.0731 0.2710 0.7962 0.137 Uiso 0.523(6) 1 calc R U P A 2
C2B C 0.2391(11) 0.1496(9) 0.7341(5) 0.092(4) Uani 0.523(6) 1 d D . P A 2
H2BC H 0.1388 0.1083 0.7287 0.137 Uiso 0.523(6) 1 calc R U P A 2
H2BA H 0.2750 0.1313 0.6801 0.137 Uiso 0.523(6) 1 calc R U P A 2
H2BB H 0.2957 0.1409 0.7834 0.137 Uiso 0.523(6) 1 calc R U P A 2
H39N H 0.653(4) 0.128(3) 0.951(2) 0.026(9) Uiso 1 1 d . . . . .
H19N H 0.851(4) 0.367(3) 1.540(2) 0.027(10) Uiso 1 1 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
O69 Zn1 O68 124.97(8) . .
O69 Zn1 O72 145.00(8) . .
O68 Zn1 O72 90.01(8) . .
O69 Zn1 N25 86.98(8) . .
O68 Zn1 N25 90.03(8) . .
O72 Zn1 N25 92.63(8) . .
O69 Zn1 N11 89.76(8) . .
O68 Zn1 N11 90.19(8) . .
O72 Zn1 N11 91.20(8) . .
N25 Zn1 N11 176.16(8) . .
O91 Zn2 O92 119.52(7) . .
O91 Zn2 O89 148.84(8) . .
O92 Zn2 O89 91.63(7) . .
O91 Zn2 N31 91.38(8) . .
O92 Zn2 N31 90.21(8) . .
O89 Zn2 N31 88.85(8) . .
O91 Zn2 N45 88.44(8) . .
O92 Zn2 N45 89.05(8) . .
O89 Zn2 N45 91.80(8) . .
N31 Zn2 N45 179.03(8) . .
O91 Zn2 O88 90.71(7) . .
O92 Zn2 O88 149.68(7) . .
O89 Zn2 O88 58.14(7) . .
N31 Zn2 O88 91.34(7) . .
N45 Zn2 O88 89.62(7) . .
O91 Zn2 C87 119.70(8) . .
O92 Zn2 C87 120.74(8) . .
O89 Zn2 C87 29.15(8) . .
N31 Zn2 C87 90.28(8) . .
N45 Zn2 C87 90.64(8) . .
O88 Zn2 C87 28.99(7) . .
N20 C21 C22 120.1(3) . .
N20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C37 N39 N40 118.0(2) . .
C37 N39 H39N 126(2) . .
N40 N39 H39N 116(3) . .
C21 N20 N19 115.6(2) . .
C36 N31 C32 117.1(2) . .
C36 N31 Zn2 123.50(18) . .
C32 N31 Zn2 119.35(18) . .
C87 O88 Zn2 83.08(16) . .
C67 O68 Zn1 156.75(18) . .
C90 O91 Zn2 126.01(17) . .
C67 O69 Zn1 124.48(17) 2_767 .
C90 O92 Zn2 154.16(18) 2_656 .
C87 O89 Zn2 97.31(15) . .
C27 C22 C23 117.4(3) . .
C27 C22 C21 123.2(3) . .
C23 C22 C21 119.4(3) . .
C69 O72 Zn1 102.15(16) . .
C35 C34 C33 118.0(3) . .
C35 C34 C37 125.4(2) . .
C33 C34 C37 116.6(2) . .
C65 C66 C60 120.9(2) 2_667 .
C65 C66 H66 119.5 2_667 .
C60 C66 H66 119.5 . .
C26 N25 C24 117.0(2) . .
C26 N25 Zn1 119.00(18) . .
C24 N25 Zn1 124.02(18) . .
C14 C13 C12 118.6(3) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C46 N45 C44 116.6(2) . .
C46 N45 Zn2 122.69(18) . .
C44 N45 Zn2 120.65(19) . .
C61 C63 C64 120.0(2) 2_667 .
C61 C63 C69 120.0(2) 2_667 .
C64 C63 C69 120.0(2) . .
O71 C69 O72 121.9(2) . .
O71 C69 C63 119.9(3) . .
O72 C69 C63 118.2(2) . .
C60 C61 C63 119.7(2) . 2_667
C60 C61 H61 120.1 . .
C63 C61 H61 120.1 2_667 .
C84 C85 C86 119.6(2) . 1_455
C84 C85 C90 120.3(2) . .
C86 C85 C90 120.1(2) 1_455 .
C16 N11 C12 116.8(2) . .
C16 N11 Zn1 118.61(19) . .
C12 N11 Zn1 124.47(18) . .
C82 C81 C80 120.1(2) . .
C82 C81 H81 119.9 . .
C80 C81 H81 119.9 . .
N40 C41 C42 120.2(3) 1_554 .
N40 C41 H41 119.9 1_554 .
C42 C41 H41 119.9 . .
C44 C43 C42 119.6(3) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C66 C65 C64 119.5(2) 2_667 .
C66 C65 H65 120.3 2_667 .
C64 C65 H65 120.3 . .
C17 N19 N20 118.0(2) . .
C17 N19 H19N 125(3) . .
N20 N19 H19N 117(3) . .
O68 C67 O69 125.2(2) . 2_767
O68 C67 C60 118.8(2) . .
O69 C67 C60 116.0(2) 2_767 .
C14 C15 C16 119.9(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C85 C86 C80 119.8(2) 1_655 .
C85 C86 H86 120.1 1_655 .
C80 C86 H86 120.1 . .
O88 C87 O89 121.5(2) . .
O88 C87 C80 120.4(2) . .
O89 C87 C80 118.1(2) . .
O88 C87 Zn2 67.93(14) . .
O89 C87 Zn2 53.54(12) . .
C80 C87 Zn2 171.64(19) . .
C61 C60 C66 119.5(2) . .
C61 C60 C67 120.9(2) . .
C66 C60 C67 119.6(2) . .
O18 C17 N19 123.6(3) . .
O18 C17 C14 119.9(3) . 1_556
N19 C17 C14 116.5(2) . 1_556
C81 C80 C86 120.0(2) . .
C81 C80 C87 120.4(2) . .
C86 C80 C87 119.6(2) . .
N31 C32 C33 123.5(3) . .
N31 C32 H32 118.2 . .
C33 C32 H32 118.2 . .
C65 C64 C63 120.3(2) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
O38 C37 N39 123.1(3) . .
O38 C37 C34 120.2(3) . .
N39 C37 C34 116.7(2) . .
N25 C26 C27 123.3(3) . .
N25 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
N31 C36 C35 123.5(3) . .
N31 C36 H36 118.2 . .
C35 C36 H36 118.2 . .
O92 C90 O91 125.4(2) 2_656 .
O92 C90 C85 118.5(2) 2_656 .
O91 C90 C85 116.0(2) . .
C46 C47 C42 120.0(3) . .
C46 C47 H47 120.0 . .
C42 C47 H47 120.0 . .
C24 C23 C22 119.4(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C41 N40 N39 115.9(2) 1_556 .
C32 C33 C34 119.0(3) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
N11 C12 C13 124.1(3) . .
N11 C12 H12 118.0 . .
C13 C12 H12 118.0 . .
C84 C82 C81 119.6(3) 1_655 .
C84 C82 H82 120.2 1_655 .
C81 C82 H82 120.2 . .
N25 C24 C23 123.4(3) . .
N25 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
N45 C44 C43 123.4(3) . .
N45 C44 H44 118.3 . .
C43 C44 H44 118.3 . .
N45 C46 C47 123.4(3) . .
N45 C46 H46 118.3 . .
C47 C46 H46 118.3 . .
C47 C42 C43 117.0(3) . .
C47 C42 C41 119.7(3) . .
C43 C42 C41 123.2(3) . .
C82 C84 C85 120.9(2) 1_455 .
C82 C84 H84 119.5 1_455 .
C85 C84 H84 119.5 . .
N11 C16 C15 122.9(3) . .
N11 C16 H16 118.5 . .
C15 C16 H16 118.6 . .
C26 C27 C22 119.5(3) . .
C26 C27 H27 120.2 . .
C22 C27 H27 120.2 . .
C34 C35 C36 118.9(3) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
C15 C14 C13 117.8(3) . .
C15 C14 C17 117.1(3) . 1_554
C13 C14 C17 125.1(3) . 1_554
O50 C3 N10 122.6(4) . .
O50 C3 H3 118.7 . .
N10 C3 H3 118.7 . .
C3 N10 C2 122.2(4) . .
C3 N10 C1 118.6(4) . .
C2 N10 C1 119.0(4) . .
N10 C2 H2A 109.5 . .
N10 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N10 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N10 C1 H1B 109.5 . .
N10 C1 H1A 109.5 . .
H1B C1 H1A 109.5 . .
N10 C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
C2B N4 C3B 125.9(7) . .
C3A N4 C1A 126.0(5) . .
C3A N4 C2A 125.8(5) . .
C1A N4 C2A 108.1(5) . .
C2B N4 C1B 130.4(7) . .
C3B N4 C1B 103.6(7) . .
N4 C2A H2AC 109.5 . .
N4 C2A H2AB 109.5 . .
H2AC C2A H2AB 109.5 . .
N4 C2A H2AA 109.5 . .
H2AC C2A H2AA 109.5 . .
H2AB C2A H2AA 109.5 . .
N4 C1A H1AA 109.5 . .
N4 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
N4 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
H1AC C1A H1AB 109.5 . .
N4 C3A O5 127.5(6) . .
O5 C3B N4 124.0(9) . .
N4 C1B H1BA 109.5 . .
N4 C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
N4 C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BC C1B H1BB 109.5 . .
N4 C2B H2BC 109.5 . .
N4 C2B H2BA 109.5 . .
H2BC C2B H2BA 109.5 . .
N4 C2B H2BB 109.5 . .
H2BC C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O69 2.0087(18) .
Zn1 O68 2.0334(19) .
Zn1 O72 2.0518(18) .
Zn1 N25 2.183(2) .
Zn1 N11 2.189(2) .
Zn2 O91 2.0134(18) .
Zn2 O92 2.0429(19) .
Zn2 O89 2.0852(18) .
Zn2 N31 2.185(2) .
Zn2 N45 2.186(2) .
Zn2 O88 2.401(2) .
Zn2 C87 2.571(3) .
O71 C69 1.255(3) .
C21 N20 1.281(4) .
C21 C22 1.470(4) .
C21 H21 0.9500 .
N39 C37 1.359(4) .
N39 N40 1.373(3) .
N39 H39N 0.82(4) .
N20 N19 1.373(3) .
N31 C36 1.337(3) .
N31 C32 1.340(4) .
O88 C87 1.256(3) .
O68 C67 1.243(3) .
O91 C90 1.270(3) .
O69 C67 1.268(3) 2_767
O18 C17 1.215(3) .
O92 C90 1.245(3) 2_656
O89 C87 1.263(3) .
C22 C27 1.393(4) .
C22 C23 1.395(4) .
O72 C69 1.260(3) .
C34 C35 1.387(4) .
C34 C33 1.394(4) .
C34 C37 1.504(4) .
C66 C65 1.383(4) 2_667
C66 C60 1.400(4) .
C66 H66 0.9500 .
N25 C26 1.342(3) .
N25 C24 1.349(3) .
C13 C14 1.381(4) .
C13 C12 1.386(4) .
C13 H13 0.9500 .
O38 C37 1.209(3) .
N45 C46 1.343(4) .
N45 C44 1.347(4) .
C63 C61 1.397(4) 2_667
C63 C64 1.399(4) .
C63 C69 1.503(3) .
C61 C60 1.396(3) .
C61 C63 1.397(4) 2_667
C61 H61 0.9500 .
C85 C84 1.393(4) .
C85 C86 1.394(3) 1_455
C85 C90 1.505(3) .
N11 C16 1.332(4) .
N11 C12 1.335(3) .
C81 C82 1.390(4) .
C81 C80 1.397(4) .
C81 H81 0.9500 .
C41 N40 1.281(4) 1_554
C41 C42 1.466(4) .
C41 H41 0.9500 .
C43 C44 1.381(4) .
C43 C42 1.391(4) .
C43 H43 0.9500 .
C65 C66 1.383(4) 2_667
C65 C64 1.392(4) .
C65 H65 0.9500 .
N19 C17 1.358(4) .
N19 H19N 0.81(4) .
C67 O69 1.268(3) 2_767
C67 C60 1.503(3) .
C15 C14 1.378(4) .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C86 C85 1.394(3) 1_655
C86 C80 1.399(3) .
C86 H86 0.9500 .
C87 C80 1.502(3) .
C17 C14 1.513(4) 1_556
C32 C33 1.378(4) .
C32 H32 0.9500 .
C64 H64 0.9500 .
C26 C27 1.383(4) .
C26 H26 0.9500 .
C36 C35 1.388(4) .
C36 H36 0.9500 .
C90 O92 1.245(3) 2_656
C47 C46 1.376(4) .
C47 C42 1.390(4) .
C47 H47 0.9500 .
C23 C24 1.380(4) .
C23 H23 0.9500 .
N40 C41 1.281(4) 1_556
C33 H33 0.9500 .
C12 H12 0.9500 .
C82 C84 1.389(4) 1_655
C82 H82 0.9500 .
C24 H24 0.9500 .
C44 H44 0.9500 .
C46 H46 0.9500 .
C84 C82 1.389(4) 1_455
C84 H84 0.9500 .
C16 H16 0.9500 .
C27 H27 0.9500 .
C35 H35 0.9500 .
C14 C17 1.513(4) 1_554
O50 C3 1.228(5) .
C3 N10 1.346(5) .
C3 H3 0.9500 .
N10 C2 1.390(5) .
N10 C1 1.460(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C1 H1B 0.9800 .
C1 H1A 0.9800 .
C1 H1C 0.9800 .
N4 C3A 1.227(8) .
N4 C2B 1.316(11) .
N4 C3B 1.390(10) .
N4 C1A 1.525(8) .
N4 C2A 1.554(7) .
N4 C1B 1.605(9) .
O5 C3B 1.217(8) .
O5 C3A 1.341(8) .
C2A H2AC 0.9800 .
C2A H2AB 0.9800 .
C2A H2AA 0.9800 .
C1A H1AA 0.9800 .
C1A H1AC 0.9800 .
C1A H1AB 0.9800 .
C1B H1BA 0.9800 .
C1B H1BC 0.9800 .
C1B H1BB 0.9800 .
C2B H2BC 0.9800 .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
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
C21 H21 O88 0.95 2.57 3.341(3) 138.2 1_556
C13 H13 O88 0.95 2.47 3.318(3) 148.9 .
C41 H41 O71 0.95 2.58 3.317(4) 134.2 1_554
C26 H26 O5 0.95 2.41 3.174(5) 137.3 2_667
C36 H36 O91 0.95 2.55 3.113(3) 118.0 .
C23 H23 O50 0.95 2.50 3.440(4) 169.2 1_656
C33 H33 O50 0.95 2.60 3.476(4) 152.7 2_656
C12 H12 O69 0.95 2.50 3.073(3) 118.8 .
C24 H24 O69 0.95 2.41 2.975(3) 118.2 .
C44 H44 O89 0.95 2.58 3.145(3) 118.8 .
C46 H46 O91 0.95 2.41 2.999(3) 119.6 .
C35 H35 O71 0.95 2.36 3.281(3) 162.4 .
C2 H2B O38 0.98 2.40 3.371(5) 172.0 2_656
C1 H1A O18 0.98 2.52 3.369(5) 144.4 2_667
C2A H2AA O71 0.98 2.64 3.587(7) 161.3 .
C1B H1BA O5 0.98 1.96 2.512(12) 113.1 .
N39 H39N O71 0.82(4) 2.02(4) 2.830(3) 172(3) .
N19 H19N O88 0.81(4) 2.06(4) 2.858(3) 172(4) 1_556
C21 H21 O88 0.95 2.57 3.341(3) 138.2 1_556
C13 H13 O88 0.95 2.47 3.318(3) 148.9 .
C41 H41 O71 0.95 2.58 3.317(4) 134.2 1_554
C26 H26 O5 0.95 2.41 3.174(5) 137.3 2_667
C36 H36 O91 0.95 2.55 3.113(3) 118.0 .
C23 H23 O50 0.95 2.50 3.440(4) 169.2 1_656
C33 H33 O50 0.95 2.60 3.476(4) 152.7 2_656
C12 H12 O69 0.95 2.50 3.073(3) 118.8 .
C24 H24 O69 0.95 2.41 2.975(3) 118.2 .
C44 H44 O89 0.95 2.58 3.145(3) 118.8 .
C46 H46 O91 0.95 2.41 2.999(3) 119.6 .
C35 H35 O71 0.95 2.36 3.281(3) 162.4 .
C2 H2B O38 0.98 2.40 3.371(5) 172.0 2_656
C1 H1A O18 0.98 2.52 3.369(5) 144.4 2_667
C2A H2AA O71 0.98 2.64 3.587(7) 161.3 .
C1B H1BA O5 0.98 1.96 2.512(12) 113.1 .
N39 H39N O71 0.82(4) 2.02(4) 2.830(3) 172(3) .
N19 H19N O88 0.81(4) 2.06(4) 2.858(3) 172(4) 1_556
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
C22 C21 N20 N19 177.8(2) . .
N20 C21 C22 C27 -3.9(4) . .
N20 C21 C22 C23 177.1(3) . .
Zn1 O72 C69 O71 -1.8(3) . .
Zn1 O72 C69 C63 177.58(18) . .
C61 C63 C69 O71 -170.2(2) 2_667 .
C64 C63 C69 O71 10.5(4) . .
C61 C63 C69 O72 10.4(4) 2_667 .
C64 C63 C69 O72 -168.9(2) . .
C21 N20 N19 C17 178.4(3) . .
Zn1 O68 C67 O69 -53.9(6) . 2_767
Zn1 O68 C67 C60 127.9(4) . .
Zn2 O88 C87 O89 -0.6(2) . .
Zn2 O88 C87 C80 179.9(2) . .
Zn2 O89 C87 O88 0.7(3) . .
Zn2 O89 C87 C80 -179.80(19) . .
C63 C61 C60 C66 -0.6(4) 2_667 .
C63 C61 C60 C67 178.8(2) 2_667 .
C65 C66 C60 C61 1.0(4) 2_667 .
C65 C66 C60 C67 -178.3(2) 2_667 .
O68 C67 C60 C61 -4.4(4) . .
O69 C67 C60 C61 177.3(2) 2_767 .
O68 C67 C60 C66 175.0(2) . .
O69 C67 C60 C66 -3.4(4) 2_767 .
N20 N19 C17 O18 -2.8(4) . .
N20 N19 C17 C14 176.4(2) . 1_556
C82 C81 C80 C86 0.7(4) . .
C82 C81 C80 C87 -178.7(2) . .
C85 C86 C80 C81 -0.9(4) 1_655 .
C85 C86 C80 C87 178.5(2) 1_655 .
O88 C87 C80 C81 -9.0(4) . .
O89 C87 C80 C81 171.5(2) . .
O88 C87 C80 C86 171.6(2) . .
O89 C87 C80 C86 -7.9(4) . .
C36 N31 C32 C33 1.5(4) . .
Zn2 N31 C32 C33 -175.4(2) . .
C66 C65 C64 C63 0.4(4) 2_667 .
C61 C63 C64 C65 -0.9(4) 2_667 .
C69 C63 C64 C65 178.4(2) . .
N40 N39 C37 O38 6.5(4) . .
N40 N39 C37 C34 -174.2(2) . .
C35 C34 C37 O38 175.4(3) . .
C33 C34 C37 O38 -3.3(4) . .
C35 C34 C37 N39 -3.9(4) . .
C33 C34 C37 N39 177.4(3) . .
C24 N25 C26 C27 -0.7(4) . .
Zn1 N25 C26 C27 179.4(2) . .
C32 N31 C36 C35 -1.1(4) . .
Zn2 N31 C36 C35 175.7(2) . .
Zn2 O91 C90 O92 6.9(4) . 2_656
Zn2 O91 C90 C85 -174.18(16) . .
C84 C85 C90 O92 164.7(2) . 2_656
C86 C85 C90 O92 -14.9(4) 1_455 2_656
C84 C85 C90 O91 -14.3(4) . .
C86 C85 C90 O91 166.2(2) 1_455 .
C27 C22 C23 C24 -1.1(4) . .
C21 C22 C23 C24 177.9(3) . .
C37 N39 N40 C41 -174.3(3) . 1_556
N31 C32 C33 C34 -0.1(5) . .
C35 C34 C33 C32 -1.6(4) . .
C37 C34 C33 C32 177.2(3) . .
C16 N11 C12 C13 0.5(5) . .
Zn1 N11 C12 C13 -175.0(2) . .
C14 C13 C12 N11 0.7(5) . .
C80 C81 C82 C84 0.2(4) . 1_655
C26 N25 C24 C23 1.0(4) . .
Zn1 N25 C24 C23 -179.1(2) . .
C22 C23 C24 N25 -0.1(5) . .
C46 N45 C44 C43 -1.1(5) . .
Zn2 N45 C44 C43 177.4(3) . .
C42 C43 C44 N45 0.9(5) . .
C44 N45 C46 C47 0.7(4) . .
Zn2 N45 C46 C47 -177.7(2) . .
C42 C47 C46 N45 -0.3(5) . .
C46 C47 C42 C43 0.1(4) . .
C46 C47 C42 C41 -177.6(3) . .
C44 C43 C42 C47 -0.4(5) . .
C44 C43 C42 C41 177.2(3) . .
N40 C41 C42 C47 -169.3(3) 1_554 .
N40 C41 C42 C43 13.1(4) 1_554 .
C86 C85 C84 C82 0.8(4) 1_455 1_455
C90 C85 C84 C82 -178.8(2) . 1_455
C12 N11 C16 C15 -1.1(5) . .
Zn1 N11 C16 C15 174.6(3) . .
C14 C15 C16 N11 0.6(6) . .
N25 C26 C27 C22 -0.5(5) . .
C23 C22 C27 C26 1.4(4) . .
C21 C22 C27 C26 -177.6(3) . .
C33 C34 C35 C36 2.0(4) . .
C37 C34 C35 C36 -176.7(3) . .
N31 C36 C35 C34 -0.6(5) . .
C16 C15 C14 C13 0.7(5) . .
C16 C15 C14 C17 -178.0(3) . 1_554
C12 C13 C14 C15 -1.3(5) . .
C12 C13 C14 C17 177.3(3) . 1_554
O50 C3 N10 C2 2.8(6) . .
O50 C3 N10 C1 178.0(4) . .
C1A N4 C3A O5 -178.7(5) . .
C2A N4 C3A O5 4.1(10) . .
C2B N4 C3B O5 -179.6(7) . .
C1B N4 C3B O5 3.6(9) . .
