#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509562
loop_
_publ_author_name
'Halder, Gregory J.'
'Park, Hyunsoo'
'Funk, Russell J.'
'Chapman, Karena W.'
'Engerer, Laura K.'
'Geiser, Urs'
'Schlueter, John A.'
_publ_section_title
;
 In-Situ X-ray Diffraction Studies of Host−Guest Properties in
 Nanoporous Zinc-Triazolate-Based Framework Materials
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3609
_journal_paper_doi               10.1021/cg900349c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C18 H26 N32 O8 Zn7, 2(C2 H6 O)'
_chemical_formula_sum            'C22 H38 N32 O10 Zn7'
_chemical_formula_weight         1368.43
_chemical_melting_point          Zn~7~(AmTAZ)~8~(CO~3~)~2~(OH)~2~.2(EtOH)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.259(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.352(3)
_cell_length_b                   22.909(2)
_cell_length_c                   16.5408(15)
_cell_measurement_reflns_used    1909
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.974
_cell_measurement_theta_min      2.577
_cell_volume                     9905.6(17)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, Webalb Viewer Pro 3.7'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47449
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fine rectangular rod'
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.538
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         11888
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0960P)²+62.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                8583
_reflns_number_total             11888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900349csup1.cif
_cod_data_source_block           2.2(EtOH)
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        9905.8(16)
_cod_database_code               4509562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.11632(2) 0.36289(3) 0.95709(4) 0.02264(16) Uani 1 1 d . . .
Zn2 Zn 0.32399(2) 0.61222(3) 1.13717(4) 0.02302(16) Uani 1 1 d . . .
Zn3 Zn 0.24838(2) 0.50668(3) 1.22571(4) 0.02161(16) Uani 1 1 d . . .
Zn4 Zn 0.17293(3) 0.40455(3) 1.32050(4) 0.02285(16) Uani 1 1 d . . .
Zn5 Zn 0.39504(3) 0.81156(3) 0.96095(4) 0.02754(17) Uani 1 1 d . . .
Zn6 Zn 0.11182(2) 0.12597(3) 0.99198(4) 0.02293(16) Uani 1 1 d . . .
Zn7 Zn 0.38314(2) 0.66001(3) 0.97158(4) 0.02708(17) Uani 1 1 d . . .
O1 O 0.3573(2) 0.6672(2) 1.0761(3) 0.0406(12) Uani 1 1 d . . .
H1 H 0.3621 0.7037 1.1003 0.049 Uiso 1 1 calc R . .
O2 O 0.3800(2) 0.73445(19) 0.9157(3) 0.0381(11) Uani 1 1 d . . .
H2 H 0.3700 0.7330 0.8597 0.046 Uiso 1 1 calc R . .
O3 O 0.10093(18) 0.2491(2) 1.0200(3) 0.0366(10) Uani 1 1 d . . .
O4 O 0.13641(19) 0.28791(19) 0.9164(3) 0.0386(11) Uani 1 1 d . . .
O5 O 0.1324(2) 0.19228(19) 0.9300(3) 0.0396(11) Uani 1 1 d . . .
O6 O 0.12949(19) 0.3643(2) 1.3861(3) 0.0397(11) Uani 1 1 d . A .
O7 O 0.0961(3) 0.2830(2) 1.4282(3) 0.0640(18) Uani 1 1 d . . .
O8A O 0.1595(7) 0.2892(8) 1.3303(10) 0.059(2) Uiso 0.365(12) 1 d P A 1
O8B O 0.1275(4) 0.2791(4) 1.3147(6) 0.059(2) Uiso 0.635(12) 1 d P A 2
C1 C 0.1229(2) 0.2434(3) 0.9575(4) 0.0285(13) Uani 1 1 d . . .
C2 C 0.1214(4) 0.3095(3) 1.3767(5) 0.061(3) Uani 1 1 d . . .
N11 N 0.14282(19) 0.0601(2) 0.9308(3) 0.0256(10) Uani 1 1 d . . .
N12 N 0.19262(19) 0.0140(2) 0.8509(3) 0.0255(10) Uani 1 1 d . . .
N13 N 0.16609(18) -0.0278(2) 0.8920(3) 0.0241(10) Uani 1 1 d . . .
N14 N 0.1946(3) 0.1169(2) 0.8528(4) 0.0507(18) Uani 1 1 d . . .
H14A H 0.2167 0.1181 0.8188 0.061 Uiso 1 1 calc R . .
H14B H 0.1835 0.1489 0.8716 0.061 Uiso 1 1 calc R . .
C11 C 0.1775(2) 0.0656(3) 0.8766(4) 0.0259(12) Uani 1 1 d . . .
C12 C 0.1376(2) 0.0013(3) 0.9373(4) 0.0267(12) Uani 1 1 d . . .
H12A H 0.1161 -0.0164 0.9705 0.032 Uiso 1 1 calc R . .
N21 N 0.15004(19) 0.3890(2) 1.0670(3) 0.0278(11) Uani 1 1 d . . .
N22 N 0.16854(19) 0.4015(2) 1.2003(3) 0.0260(10) Uani 1 1 d . . .
N23 N 0.19528(18) 0.4430(2) 1.1619(3) 0.0254(10) Uani 1 1 d . . .
N24 N 0.1098(3) 0.3259(3) 1.1551(4) 0.0490(17) Uani 1 1 d . . .
H24A H 0.1058 0.3161 1.2040 0.059 Uiso 1 1 calc R . .
H24B H 0.0936 0.3075 1.1144 0.059 Uiso 1 1 calc R . .
C21 C 0.1419(2) 0.3706(3) 1.1419(4) 0.0286(13) Uani 1 1 d . . .
C22 C 0.1831(2) 0.4335(3) 1.0836(4) 0.0280(13) Uani 1 1 d . . .
H22A H 0.1961 0.4553 1.0435 0.034 Uiso 1 1 calc R . .
N31 N 0.32855(19) 0.3893(2) 1.4085(3) 0.0303(11) Uani 1 1 d . . .
N32 N 0.28035(18) 0.4409(2) 1.3144(3) 0.0285(11) Uani 1 1 d . . .
N33 N 0.24915(19) 0.4038(2) 1.3534(3) 0.0282(11) Uani 1 1 d . . .
N34 N 0.3689(2) 0.4557(3) 1.3250(4) 0.0534(19) Uani 1 1 d . . .
H34A H 0.3654 0.4804 1.2855 0.064 Uiso 1 1 calc R . .
H34B H 0.3988 0.4474 1.3491 0.064 Uiso 1 1 calc R . .
C31 C 0.3276(2) 0.4302(3) 1.3489(4) 0.0283(13) Uani 1 1 d . . .
C32 C 0.2793(2) 0.3747(3) 1.4077(4) 0.0307(13) Uani 1 1 d . . .
H32A H 0.2678 0.3469 1.4422 0.037 Uiso 1 1 calc R . .
N41 N 0.1422(2) 0.4231(2) 0.8833(3) 0.0270(11) Uani 1 1 d . . .
N42 N 0.16152(19) 0.5106(2) 0.8400(3) 0.0255(10) Uani 1 1 d . . .
N43 N 0.19162(19) 0.4697(2) 0.8051(3) 0.0274(11) Uani 1 1 d . . .
N44 N 0.1000(3) 0.5062(3) 0.9324(4) 0.0513(17) Uani 1 1 d . . .
H44A H 0.0973 0.5436 0.9334 0.062 Uiso 1 1 calc R . .
H44B H 0.0822 0.4850 0.9610 0.062 Uiso 1 1 calc R . .
C41 C 0.1329(2) 0.4806(3) 0.8854(4) 0.0277(12) Uani 1 1 d . . .
C42 C 0.1786(2) 0.4187(3) 0.8325(4) 0.0280(12) Uani 1 1 d . . .
H42A H 0.1928 0.3835 0.8187 0.034 Uiso 1 1 calc R . .
N51 N 0.16571(19) 0.6411(2) 1.0832(3) 0.0291(11) Uani 1 1 d . . .
N52 N 0.24740(18) 0.6188(2) 1.1190(3) 0.0265(10) Uani 1 1 d . . .
N53 N 0.21810(18) 0.5718(2) 1.1395(3) 0.0257(10) Uani 1 1 d . . .
N54 N 0.2281(2) 0.7114(3) 1.0577(4) 0.0502(17) Uani 1 1 d . . .
H54A H 0.2600 0.7204 1.0597 0.060 Uiso 1 1 calc R . .
H54B H 0.2050 0.7356 1.0374 0.060 Uiso 1 1 calc R . .
C51 C 0.2144(2) 0.6588(3) 1.0866(4) 0.0283(13) Uani 1 1 d . . .
C52 C 0.1704(2) 0.5872(3) 1.1170(4) 0.0307(13) Uani 1 1 d . . .
H52A H 0.1426 0.5634 1.1235 0.037 Uiso 1 1 calc R . .
N61 N 0.35333(19) 0.6147(2) 1.3937(3) 0.0284(11) Uani 1 1 d . . .
N62 N 0.3349(2) 0.6088(2) 1.2585(3) 0.0298(11) Uani 1 1 d . . .
N63 N 0.30118(19) 0.5723(2) 1.2929(3) 0.0279(11) Uani 1 1 d . . .
N64 N 0.4020(3) 0.6718(3) 1.3111(4) 0.058(2) Uani 1 1 d . . .
H64A H 0.4076 0.6819 1.2630 0.069 Uiso 1 1 calc R . .
H64B H 0.4201 0.6863 1.3532 0.069 Uiso 1 1 calc R . .
C61 C 0.3647(2) 0.6332(3) 1.3207(4) 0.0318(14) Uani 1 1 d . . .
C62 C 0.3132(2) 0.5772(3) 1.3722(4) 0.0292(13) Uani 1 1 d . . .
H62A H 0.2963 0.5573 1.4099 0.035 Uiso 1 1 calc R . .
N71 N 0.4520(2) 0.6257(2) 0.9798(4) 0.0391(14) Uani 1 1 d . . .
N72 N 0.53591(19) 0.6156(2) 0.9846(3) 0.0313(12) Uani 1 1 d . . .
N73 N 0.5112(3) 0.5673(4) 0.9529(7) 0.084(3) Uani 1 1 d . . .
N74 N 0.5037(3) 0.7026(3) 1.0396(6) 0.076(3) Uani 1 1 d . . .
H74A H 0.4779 0.7207 1.0546 0.091 Uiso 1 1 calc R . .
H74B H 0.5339 0.7171 1.0504 0.091 Uiso 1 1 calc R . .
C71 C 0.4967(2) 0.6499(3) 0.9979(5) 0.0419(17) Uani 1 1 d . . .
C72 C 0.4615(2) 0.5705(3) 0.9549(5) 0.051(2) Uani 1 1 d . . .
H72A H 0.4377 0.5410 0.9419 0.061 Uiso 1 1 calc R . .
N81 N 0.4589(2) 0.8477(3) 0.9348(4) 0.0382(13) Uani 1 1 d . . .
N82 N 0.5183(2) 0.8803(4) 0.8607(4) 0.0544(19) Uani 1 1 d . . .
N83 N 0.5404(2) 0.8703(3) 0.9408(3) 0.0360(13) Uani 1 1 d . . .
N84A N 0.4312(12) 0.9028(17) 0.7969(17) 0.058(3) Uiso 0.231(18) 1 d P B 3
H84A H 0.4429 0.9293 0.7674 0.070 Uiso 0.231(18) 1 calc PR B 3
H84B H 0.3989 0.8961 0.7926 0.070 Uiso 0.231(18) 1 calc PR B 3
C81A C 0.4701(3) 0.8654(4) 0.8606(5) 0.0476(18) Uiso 0.231(18) 1 d P B 3
N84B N 0.4320(4) 0.8708(5) 0.7941(6) 0.058(3) Uiso 0.769(18) 1 d P B 4
H84C H 0.4394 0.8848 0.7487 0.070 Uiso 0.769(18) 1 calc PR B 4
H84D H 0.4012 0.8601 0.7985 0.070 Uiso 0.769(18) 1 calc PR B 4
C81B C 0.4701(3) 0.8654(4) 0.8606(5) 0.0476(18) Uiso 0.769(18) 1 d P B 4
C82 C 0.5039(2) 0.8523(3) 0.9801(4) 0.0364(15) Uani 1 1 d . . .
H82A H 0.5088 0.8435 1.0354 0.044 Uiso 1 1 calc R . .
O100 O 0.2508(5) 0.2245(5) 0.7574(6) 0.150 Uiso 1 1 d G . .
H100 H 0.2710 0.2300 0.7243 0.225 Uiso 1 1 calc . . .
C101 C 0.2528(5) 0.2737(4) 0.8136(7) 0.150 Uiso 1 1 d G . .
H10A H 0.2206 0.2947 0.8045 0.180 Uiso 1 1 calc R . .
H10B H 0.2796 0.3002 0.8020 0.180 Uiso 1 1 calc R . .
C102 C 0.2624(7) 0.2559(7) 0.9011(6) 0.150 Uiso 1 1 d G . .
H10C H 0.2632 0.2899 0.9351 0.225 Uiso 1 1 calc R . .
H10D H 0.2945 0.2359 0.9110 0.225 Uiso 1 1 calc R . .
H10E H 0.2355 0.2304 0.9135 0.225 Uiso 1 1 calc R . .
O200 O 0.3502(4) 0.7583(5) 0.7463(7) 0.150 Uiso 1 1 d G . .
H200 H 0.3377 0.7257 0.7489 0.225 Uiso 1 1 calc . . .
C201 C 0.4055(4) 0.7532(4) 0.7482(7) 0.150 Uiso 1 1 d G . .
H20A H 0.4221 0.7752 0.7944 0.180 Uiso 1 1 calc R . .
H20B H 0.4155 0.7706 0.6991 0.180 Uiso 1 1 calc R . .
C202 C 0.4241(5) 0.6916(5) 0.7546(9) 0.150 Uiso 1 1 d G . .
H20C H 0.4606 0.6910 0.7557 0.225 Uiso 1 1 calc R . .
H20D H 0.4085 0.6697 0.7085 0.225 Uiso 1 1 calc R . .
H20E H 0.4151 0.6744 0.8038 0.225 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Zn1 N83 110.0(2) . 3_445
O4 Zn1 N21 117.9(2) . .
N83 Zn1 N21 114.7(2) 3_445 .
O4 Zn1 N41 105.5(2) . .
N83 Zn1 N41 105.7(2) 3_445 .
N21 Zn1 N41 101.5(2) . .
O1 Zn2 N62 123.0(2) . .
O1 Zn2 N52 113.3(2) . .
N62 Zn2 N52 99.7(2) . .
O1 Zn2 N13 115.2(2) . 7_557
N62 Zn2 N13 101.3(2) . 7_557
N52 Zn2 N13 101.2(2) . 7_557
N53 Zn3 N12 89.87(19) . 7_557
N53 Zn3 N43 90.11(19) . 6_566
N12 Zn3 N43 177.45(19) 7_557 6_566
N53 Zn3 N32 179.16(19) . .
N12 Zn3 N32 89.86(19) 7_557 .
N43 Zn3 N32 90.12(19) 6_566 .
N53 Zn3 N23 88.94(18) . .
N12 Zn3 N23 91.96(19) 7_557 .
N43 Zn3 N23 90.59(19) 6_566 .
N32 Zn3 N23 91.87(19) . .
N53 Zn3 N63 91.05(19) . .
N12 Zn3 N63 89.45(19) 7_557 .
N43 Zn3 N63 88.01(19) 6_566 .
N32 Zn3 N63 88.15(19) . .
N23 Zn3 N63 178.59(19) . .
O6 Zn4 N22 126.2(2) . .
O6 Zn4 N42 105.4(2) . 6_566
N22 Zn4 N42 101.8(2) . 6_566
O6 Zn4 N33 119.4(2) . .
N22 Zn4 N33 101.6(2) . .
N42 Zn4 N33 97.5(2) 6_566 .
O7 Zn5 O2 93.0(2) 4_557 .
O7 Zn5 N81 110.3(3) 4_557 .
O2 Zn5 N81 115.8(2) . .
O7 Zn5 N51 121.8(3) 4_557 7_567
O2 Zn5 N51 103.8(2) . 7_567
N81 Zn5 N51 111.1(2) . 7_567
O5 Zn6 N72 113.8(2) . 3_445
O5 Zn6 N61 118.0(2) . 4_547
N72 Zn6 N61 112.1(2) 3_445 4_547
O5 Zn6 N11 99.18(19) . .
N72 Zn6 N11 109.9(2) 3_445 .
N61 Zn6 N11 102.0(2) 4_547 .
O2 Zn7 O1 110.6(2) . .
O2 Zn7 N71 111.6(2) . .
O1 Zn7 N71 113.3(3) . .
O2 Zn7 N31 105.2(2) . 6_565
O1 Zn7 N31 101.6(2) . 6_565
N71 Zn7 N31 113.8(2) . 6_565
Zn2 O1 Zn7 130.9(3) . .
Zn2 O1 H1 114.5 . .
Zn7 O1 H1 114.5 . .
Zn7 O2 Zn5 128.6(2) . .
Zn7 O2 H2 115.7 . .
Zn5 O2 H2 115.7 . .
C1 O4 Zn1 114.0(4) . .
C1 O5 Zn6 116.2(4) . .
C2 O6 Zn4 120.5(5) . .
C2 O7 Zn5 117.0(5) . 4_547
O3 C1 O5 121.0(6) . .
O3 C1 O4 122.4(6) . .
O5 C1 O4 116.6(6) . .
O8B C2 O6 127.0(8) . .
O8B C2 O7 113.7(9) . .
O6 C2 O7 118.1(7) . .
O8B C2 O8A 37.8(7) . .
O6 C2 O8A 105.7(11) . .
O7 C2 O8A 131.3(10) . .
C12 N11 C11 103.1(5) . .
C12 N11 Zn6 129.9(4) . .
C11 N11 Zn6 126.9(4) . .
C11 N12 N13 105.2(5) . .
C11 N12 Zn3 129.9(4) . 7_557
N13 N12 Zn3 124.5(3) . 7_557
C12 N13 N12 106.6(5) . .
C12 N13 Zn2 136.6(4) . 7_557
N12 N13 Zn2 116.6(3) . 7_557
C11 N14 H14A 120.0 . .
C11 N14 H14B 120.0 . .
H14A N14 H14B 120.0 . .
N12 C11 N14 124.2(5) . .
N12 C11 N11 112.3(5) . .
N14 C11 N11 123.6(5) . .
N13 C12 N11 112.9(5) . .
N13 C12 H12A 123.6 . .
N11 C12 H12A 123.6 . .
C22 N21 C21 102.9(5) . .
C22 N21 Zn1 127.6(4) . .
C21 N21 Zn1 129.2(4) . .
C21 N22 N23 106.6(5) . .
C21 N22 Zn4 135.2(4) . .
N23 N22 Zn4 118.0(3) . .
C22 N23 N22 105.3(5) . .
C22 N23 Zn3 130.2(4) . .
N22 N23 Zn3 124.4(3) . .
C21 N24 H24A 120.0 . .
C21 N24 H24B 120.0 . .
H24A N24 H24B 120.0 . .
N22 C21 N21 111.7(5) . .
N22 C21 N24 124.6(6) . .
N21 C21 N24 123.7(6) . .
N23 C22 N21 113.5(5) . .
N23 C22 H22A 123.3 . .
N21 C22 H22A 123.3 . .
C32 N31 C31 103.7(5) . .
C32 N31 Zn7 119.5(4) . 6_566
C31 N31 Zn7 135.2(4) . 6_566
C31 N32 N33 105.4(5) . .
C31 N32 Zn3 132.4(4) . .
N33 N32 Zn3 121.9(3) . .
C32 N33 N32 106.6(5) . .
C32 N33 Zn4 133.6(4) . .
N32 N33 Zn4 119.7(4) . .
C31 N34 H34A 120.0 . .
C31 N34 H34B 120.0 . .
H34A N34 H34B 120.0 . .
N32 C31 N34 123.2(6) . .
N32 C31 N31 111.7(5) . .
N34 C31 N31 125.1(5) . .
N33 C32 N31 112.5(6) . .
N33 C32 H32A 123.7 . .
N31 C32 H32A 123.7 . .
C41 N41 C42 103.6(5) . .
C41 N41 Zn1 125.4(4) . .
C42 N41 Zn1 130.0(4) . .
C41 N42 N43 106.3(5) . .
C41 N42 Zn4 134.8(4) . 6_565
N43 N42 Zn4 118.7(4) . 6_565
C42 N43 N42 105.5(5) . .
C42 N43 Zn3 131.1(4) . 6_565
N42 N43 Zn3 123.4(4) . 6_565
C41 N44 H44A 120.0 . .
C41 N44 H44B 120.0 . .
H44A N44 H44B 120.0 . .
N42 C41 N41 112.1(5) . .
N42 C41 N44 123.2(6) . .
N41 C41 N44 124.5(6) . .
N43 C42 N41 112.5(5) . .
N43 C42 H42A 123.7 . .
N41 C42 H42A 123.7 . .
C51 N51 C52 102.8(5) . .
C51 N51 Zn5 124.8(4) . 7_567
C52 N51 Zn5 132.4(4) . 7_567
C51 N52 N53 106.1(5) . .
C51 N52 Zn2 134.9(4) . .
N53 N52 Zn2 118.9(4) . .
C52 N53 N52 105.4(5) . .
C52 N53 Zn3 129.5(4) . .
N52 N53 Zn3 121.9(3) . .
C51 N54 H54A 120.0 . .
C51 N54 H54B 120.0 . .
H54A N54 H54B 120.0 . .
N52 C51 N51 112.5(5) . .
N52 C51 N54 124.2(6) . .
N51 C51 N54 123.3(6) . .
N53 C52 N51 113.3(6) . .
N53 C52 H52A 123.4 . .
N51 C52 H52A 123.4 . .
C61 N61 C62 102.5(5) . .
C61 N61 Zn6 132.4(4) . 4_557
C62 N61 Zn6 124.6(4) . 4_557
C61 N62 N63 106.3(5) . .
C61 N62 Zn2 139.0(4) . .
N63 N62 Zn2 114.7(4) . .
C62 N63 N62 105.7(5) . .
C62 N63 Zn3 127.4(4) . .
N62 N63 Zn3 125.9(4) . .
C61 N64 H64A 120.0 . .
C61 N64 H64B 120.0 . .
H64A N64 H64B 120.0 . .
N62 C61 N64 123.5(6) . .
N62 C61 N61 112.4(6) . .
N64 C61 N61 124.1(6) . .
N63 C62 N61 113.0(6) . .
N63 C62 H62A 123.5 . .
N61 C62 H62A 123.5 . .
C71 N71 C72 105.5(6) . .
C71 N71 Zn7 130.3(5) . .
C72 N71 Zn7 123.6(4) . .
C71 N72 N73 101.5(6) . .
C71 N72 Zn6 134.9(5) . 3
N73 N72 Zn6 123.3(5) . 3
C72 N73 N72 112.0(7) . .
C71 N74 H74A 120.0 . .
C71 N74 H74B 120.0 . .
H74A N74 H74B 120.0 . .
N71 C71 N72 114.0(6) . .
N71 C71 N74 122.9(7) . .
N72 C71 N74 122.3(6) . .
N73 C72 N71 106.4(6) . .
N73 C72 H72A 126.8 . .
N71 C72 H72A 126.8 . .
C82 N81 C81A 101.8(6) . .
C82 N81 Zn5 129.6(5) . .
C81A N81 Zn5 127.7(5) . .
C81A N82 N83 104.2(6) . .
C82 N83 N82 106.3(5) . .
C82 N83 Zn1 134.7(5) . 3
N82 N83 Zn1 115.7(4) . 3
C81A N84A H84A 120.0 . .
C81A N84A H84B 120.0 . .
H84A N84A H84B 120.0 . .
N82 C81A N81 113.3(7) . .
N82 C81A N84A 113.4(14) . .
N81 C81A N84A 123.6(11) . .
H84C N84B H84D 120.0 . .
N83 C82 N81 114.3(6) . .
N83 C82 H82A 122.9 . .
N81 C82 H82A 122.9 . .
C101 O100 H100 109.5 . .
O100 C101 C102 113.2 . .
O100 C101 H10A 108.9 . .
C102 C101 H10A 108.9 . .
O100 C101 H10B 108.9 . .
C102 C101 H10B 108.9 . .
H10A C101 H10B 107.7 . .
C101 C102 H10C 109.5 . .
C101 C102 H10D 109.5 . .
H10C C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10C C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C201 O200 H200 109.5 . .
O200 C201 C202 113.2 . .
O200 C201 H20A 108.9 . .
C202 C201 H20A 108.9 . .
O200 C201 H20B 108.9 . .
C202 C201 H20B 108.9 . .
H20A C201 H20B 107.7 . .
C201 C202 H20C 109.5 . .
C201 C202 H20D 109.5 . .
H20C C202 H20D 109.5 . .
C201 C202 H20E 109.5 . .
H20C C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.943(4) .
Zn1 N83 1.991(5) 3_445
Zn1 N21 2.011(5) .
Zn1 N41 2.017(5) .
Zn2 O1 1.897(4) .
Zn2 N62 1.993(5) .
Zn2 N52 2.008(5) .
Zn2 N13 2.018(5) 7_557
Zn3 N53 2.147(5) .
Zn3 N12 2.178(5) 7_557
Zn3 N43 2.179(5) 6_566
Zn3 N32 2.196(5) .
Zn3 N23 2.197(5) .
Zn3 N63 2.245(5) .
Zn4 O6 1.911(5) .
Zn4 N22 1.977(5) .
Zn4 N42 1.999(5) 6_566
Zn4 N33 2.014(5) .
Zn5 O7 1.933(5) 4_557
Zn5 O2 1.940(4) .
Zn5 N81 1.972(5) .
Zn5 N51 1.994(5) 7_567
Zn6 O5 1.948(5) .
Zn6 N72 2.003(5) 3_445
Zn6 N61 2.012(5) 4_547
Zn6 N11 2.044(5) .
Zn7 O2 1.937(4) .
Zn7 O1 1.943(5) .
Zn7 N71 1.966(5) .
Zn7 N31 2.014(5) 6_565
O1 H1 0.9300 .
O2 H2 0.9300 .
O3 C1 1.253(8) .
O4 C1 1.300(7) .
O5 C1 1.293(7) .
O6 C2 1.278(9) .
O7 C2 1.298(10) .
O7 Zn5 1.933(5) 4_547
O8A C2 1.418(19) .
O8B C2 1.267(12) .
N11 C12 1.361(8) .
N11 C11 1.365(7) .
N12 C11 1.334(7) .
N12 N13 1.410(7) .
N12 Zn3 2.178(5) 7_557
N13 C12 1.307(7) .
N13 Zn2 2.018(5) 7_557
N14 C11 1.335(8) .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
C12 H12A 0.9300 .
N21 C22 1.347(8) .
N21 C21 1.351(8) .
N22 C21 1.326(7) .
N22 N23 1.385(7) .
N23 C22 1.312(8) .
N24 C21 1.363(8) .
N24 H24A 0.8600 .
N24 H24B 0.8600 .
C22 H22A 0.9300 .
N31 C32 1.340(8) .
N31 C31 1.357(8) .
N31 Zn7 2.014(5) 6_566
N32 C31 1.325(7) .
N32 N33 1.395(7) .
N33 C32 1.304(8) .
N34 C31 1.337(8) .
N34 H34A 0.8600 .
N34 H34B 0.8600 .
C32 H32A 0.9300 .
N41 C41 1.341(8) .
N41 C42 1.356(8) .
N42 C41 1.322(7) .
N42 N43 1.398(7) .
N42 Zn4 1.999(5) 6_565
N43 C42 1.315(8) .
N43 Zn3 2.179(5) 6_565
N44 C41 1.368(8) .
N44 H44A 0.8600 .
N44 H44B 0.8600 .
C42 H42A 0.9300 .
N51 C51 1.340(8) .
N51 C52 1.355(8) .
N51 Zn5 1.994(5) 7_567
N52 C51 1.329(7) .
N52 N53 1.391(7) .
N53 C52 1.314(7) .
N54 C51 1.362(8) .
N54 H54A 0.8600 .
N54 H54B 0.8600 .
C52 H52A 0.9300 .
N61 C61 1.348(8) .
N61 C62 1.374(8) .
N61 Zn6 2.012(5) 4_557
N62 C61 1.337(8) .
N62 N63 1.392(7) .
N63 C62 1.315(8) .
N64 C61 1.344(8) .
N64 H64A 0.8600 .
N64 H64B 0.8600 .
C62 H62A 0.9300 .
N71 C71 1.303(8) .
N71 C72 1.362(9) .
N72 C71 1.338(8) .
N72 N73 1.356(9) .
N72 Zn6 2.003(5) 3
N73 C72 1.315(10) .
N74 C71 1.391(10) .
N74 H74A 0.8600 .
N74 H74B 0.8600 .
C72 H72A 0.9300 .
N81 C82 1.324(8) .
N81 C81A 1.361(10) .
N82 C81A 1.315(10) .
N82 N83 1.397(8) .
N83 C82 1.295(8) .
N83 Zn1 1.991(5) 3
N84A C81A 1.62(4) .
N84A H84A 0.8600 .
N84A H84B 0.8600 .
N84B H84C 0.8600 .
N84B H84D 0.8600 .
C82 H82A 0.9300 .
O100 C101 1.4587 .
O100 H100 0.8200 .
C101 C102 1.4945 .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
C102 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
O200 C201 1.4586 .
O200 H200 0.8200 .
C201 C202 1.4945 .
C201 H20A 0.9700 .
C201 H20B 0.9700 .
C202 H20C 0.9600 .
C202 H20D 0.9600 .
C202 H20E 0.9600 .
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
O1 H1 O7 0.93 2.21 2.928(8) 133.9 4_557
O1 H1 O8A 0.93 2.38 3.254(18) 157.3 4_557
O1 H1 O8B 0.93 2.22 3.132(11) 166.3 4_557
O2 H2 O200 0.93 1.97 2.866(13) 160.9 .
N14 H14B O5 0.86 2.02 2.797(7) 150.6 .
N24 H24B O3 0.86 2.08 2.830(7) 144.7 .
N24 H24A O8B 0.86 2.03 2.834(12) 154.5 .
N44 H44A O6 0.86 2.44 3.184(8) 145.2 6_565
N64 H64B O3 0.86 2.66 3.316(8) 134.1 4_557
N74 H74A O7 0.86 2.46 3.310(10) 168.6 4_557
N74 H74B O3 0.86 2.03 2.830(9) 153.9 3
O100 H100 O8A 0.82 2.18 2.94(2) 153.2 7_557
O200 H200 O100 0.82 2.32 2.766(17) 114.6 4_556
