#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511069.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_4511069
loop_
_publ_author_name
'Xue, Ming'
'Zhu, Guangshan'
'Ding, Hong'
'Wu, Lei'
'Zhao, Xiaojun'
'Jin, Zhao'
'Qiu, Shilun'
_publ_section_title
;
 Six Three-Dimensional Metal−Organic Frameworks with (3,4)-,
 (4,5)-, and (3,4,5)-Connected Nets Based on Mixed Ligands: Synthesis,
 Structures, and Adsorption Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1481
_journal_paper_doi               10.1021/cg8009546
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C63 H69 N12 O27 Zn4'
_chemical_formula_sum            'C63 H69 N12 O27 Zn4'
_chemical_formula_weight         1687.78
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.632(4)
_cell_length_b                   14.084(3)
_cell_length_c                   25.794(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7544(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39767
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         13273
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+17.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                9084
_reflns_number_total             13273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8009546_si_001.cif
_cod_data_source_block           JUC-70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4511069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.38990(3) 1.12846(4) 0.28844(2) 0.02399(16) Uani 1 1 d .
Zn2 Zn 0.11861(3) 0.62281(4) 0.22630(2) 0.02520(16) Uani 1 1 d .
Zn3 Zn 0.42450(3) 0.62833(4) 0.39930(3) 0.03319(18) Uani 1 1 d .
Zn4 Zn 0.08379(3) 0.14230(4) 0.12371(3) 0.02945(17) Uani 1 1 d .
N1 N 0.4551(2) 1.2521(3) 0.29124(18) 0.0287(10) Uani 1 1 d .
N2 N 0.3295(2) 1.0029(3) 0.28688(18) 0.0289(10) Uani 1 1 d .
N3 N 0.0603(2) 0.7430(3) 0.22454(19) 0.0306(11) Uani 1 1 d .
N4 N 0.1793(2) 0.5033(3) 0.24492(18) 0.0269(10) Uani 1 1 d .
N5 N 0.4318(2) 1.1022(3) 0.37107(17) 0.0289(10) Uani 1 1 d .
N6 N 0.1499(2) 0.0970(3) 0.0854(2) 0.0373(12) Uani 1 1 d .
N7 N 0.3661(2) -0.0919(3) -0.0511(2) 0.0368(12) Uani 1 1 d .
N8 N 0.6029(3) 0.7101(4) 0.5017(2) 0.0528(15) Uani 1 1 d .
N9 N 0.3059(6) 0.4851(9) 0.1643(5) 0.143(4) Uani 1 1 d U
N10 N 0.0614(4) -0.0131(6) 0.4498(3) 0.089(2) Uani 1 1 d .
N11 N 0.1553(5) 0.1782(11) 0.3884(5) 0.143(4) Uani 1 1 d U
N12 N 0.2604(7) 0.7889(8) 0.0894(5) 0.127(4) Uani 1 1 d U
O1 O 0.4344(2) 1.4937(3) 0.37683(18) 0.0507(12) Uani 1 1 d .
O2 O 0.4741(2) 1.5828(3) 0.3256(2) 0.0627(14) Uani 1 1 d .
O3 O 0.6091(2) 1.5245(3) 0.32027(18) 0.0552(12) Uani 1 1 d .
O4 O 0.54859(17) 1.5459(3) 0.23594(16) 0.0336(9) Uani 1 1 d .
O5 O 0.4081(2) 0.7671(3) 0.37676(18) 0.0479(11) Uani 1 1 d .
O6 O 0.3348(2) 0.6733(3) 0.32742(17) 0.0449(11) Uani 1 1 d .
O7 O 0.1973(2) 0.7285(3) 0.3209(2) 0.0591(13) Uani 1 1 d .
O8 O 0.19517(18) 0.7133(3) 0.23498(18) 0.0399(10) Uani 1 1 d .
O9 O 0.0463(3) 0.9520(3) 0.1065(2) 0.0784(18) Uani 1 1 d .
O10 O 0.05061(19) 1.0579(3) 0.17013(16) 0.0391(10) Uani 1 1 d .
O11 O -0.0839(2) 1.0241(3) 0.1807(2) 0.0594(13) Uani 1 1 d .
O12 O -0.04383(19) 1.0373(3) 0.26912(18) 0.0427(11) Uani 1 1 d .
O13 O 0.11119(18) 0.2673(3) 0.15598(15) 0.0357(9) Uani 1 1 d .
O14 O 0.17843(18) 0.1717(2) 0.21224(16) 0.0382(10) Uani 1 1 d .
O15 O 0.2993(3) 0.2161(4) 0.3306(2) 0.0804(18) Uani 1 1 d .
O16 O 0.31856(19) 0.2168(3) 0.2507(2) 0.0495(12) Uani 1 1 d .
O17 O 0.5075(2) 0.6511(3) 0.45731(17) 0.0466(11) Uani 1 1 d .
O18 O 0.10778(18) 0.6122(3) 0.14465(15) 0.0397(10) Uani 1 1 d .
O19 O 0.0044(2) 0.1773(3) 0.06583(17) 0.0532(12) Uani 1 1 d .
O20 O 0.2056(3) 0.5194(5) 0.1227(2) 0.098(2) Uani 1 1 d .
O21 O 0.0048(2) 0.1182(4) 0.4301(2) 0.0676(15) Uani 1 1 d .
O22 O 0.2169(3) 0.1130(5) 0.4613(3) 0.102(2) Uani 1 1 d .
O23 O 0.2699(5) 0.7122(6) 0.0225(3) 0.136(3) Uani 1 1 d .
O24 O 0.1838(3) 0.7836(5) 0.4167(3) 0.106(2) Uani 1 1 d .
O25 O 0.0095(3) 0.8037(4) 0.03836(19) 0.0822(17) Uani 1 1 d .
O26 O 0.3107(3) 0.5123(4) 0.0225(3) 0.0912(19) Uani 1 1 d .
O27 O 0.8992(2) 0.1361(4) 0.0917(2) 0.0763(17) Uani 1 1 d .
C1 C 0.4471(3) 1.3317(4) 0.3166(2) 0.0291(12) Uani 1 1 d .
H1 H 0.4181 1.3305 0.3373 0.035 Uiso 1 1 calc R
C2 C 0.4792(2) 1.4159(4) 0.3142(2) 0.0252(12) Uani 1 1 d .
C3 C 0.4621(3) 1.5046(4) 0.3404(2) 0.0360(14) Uani 1 1 d .
C4 C 0.5240(2) 1.4189(4) 0.2845(2) 0.0269(12) Uani 1 1 d .
C5 C 0.5642(3) 1.5046(4) 0.2809(2) 0.0305(13) Uani 1 1 d .
C6 C 0.5322(3) 1.3357(4) 0.2585(2) 0.0349(14) Uani 1 1 d .
H6 H 0.5615 1.3344 0.2381 0.042 Uiso 1 1 calc R
C7 C 0.4977(3) 1.2549(4) 0.2622(2) 0.0315(13) Uani 1 1 d .
H7 H 0.5043 1.2005 0.2440 0.038 Uiso 1 1 calc R
C8 C 0.3550(3) 0.9235(4) 0.3119(2) 0.0285(12) Uani 1 1 d .
H8 H 0.3984 0.9246 0.3311 0.034 Uiso 1 1 calc R
C9 C 0.3218(3) 0.8391(4) 0.3113(2) 0.0270(12) Uani 1 1 d .
C10 C 0.3568(3) 0.7541(4) 0.3398(2) 0.0329(13) Uani 1 1 d .
C11 C 0.2565(2) 0.8373(4) 0.2833(2) 0.0279(12) Uani 1 1 d .
C12 C 0.2136(3) 0.7518(4) 0.2806(3) 0.0343(14) Uani 1 1 d .
C13 C 0.2295(3) 0.9200(4) 0.2577(3) 0.0360(14) Uani 1 1 d .
H13 H 0.186(3) 0.917(4) 0.238(2) 0.031(15) Uiso 1 1 d .
C14 C 0.2672(3) 1.0004(4) 0.2600(2) 0.0353(14) Uani 1 1 d .
H14 H 0.2482 1.0548 0.2420 0.042 Uiso 1 1 calc R
C15 C 0.0623(3) 0.8142(4) 0.1907(2) 0.0325(13) Uani 1 1 d .
H15 H 0.0867 0.8055 0.1666 0.039 Uiso 1 1 calc R
C16 C 0.0305(3) 0.8997(4) 0.1890(2) 0.0276(12) Uani 1 1 d .
C17 C 0.0428(3) 0.9752(4) 0.1517(3) 0.0382(15) Uani 1 1 d .
C18 C -0.0063(3) 0.9128(4) 0.2248(2) 0.0283(12) Uani 1 1 d .
C19 C -0.0476(3) 1.0002(4) 0.2245(3) 0.0357(14) Uani 1 1 d .
C20 C -0.0078(3) 0.8394(4) 0.2605(3) 0.0361(14) Uani 1 1 d .
H20 H -0.031(3) 0.845(4) 0.287(2) 0.041(17) Uiso 1 1 d .
C21 C 0.0256(3) 0.7570(4) 0.2590(2) 0.0364(14) Uani 1 1 d .
H21 H 0.0238 0.7087 0.2832 0.044 Uiso 1 1 calc R
C22 C 0.1585(2) 0.4225(4) 0.2184(2) 0.0262(12) Uani 1 1 d .
H22 H 0.1199 0.4245 0.1910 0.031 Uiso 1 1 calc R
C23 C 0.1901(2) 0.3367(4) 0.2288(2) 0.0252(12) Uani 1 1 d .
C24 C 0.1589(2) 0.2515(4) 0.1975(2) 0.0255(12) Uani 1 1 d .
C25 C 0.2487(3) 0.3335(4) 0.2690(2) 0.0322(13) Uani 1 1 d .
C26 C 0.2909(3) 0.2470(4) 0.2845(3) 0.0425(16) Uani 1 1 d .
C27 C 0.2707(3) 0.4178(4) 0.2963(2) 0.0392(15) Uani 1 1 d .
H27 H 0.3096 0.4187 0.3233 0.047 Uiso 1 1 calc R
C28 C 0.2352(3) 0.4995(4) 0.2833(2) 0.0365(14) Uani 1 1 d .
H28 H 0.2508 0.5548 0.3022 0.044 Uiso 1 1 calc R
C29 C 0.4943(3) 1.0832(5) 0.3888(3) 0.0467(17) Uani 1 1 d .
H29 H 0.5201 1.0970 0.3664 0.056 Uiso 1 1 calc R
C30 C 0.5228(3) 1.0440(6) 0.4386(3) 0.058(2) Uani 1 1 d .
H30 H 0.5669 1.0320 0.4492 0.069 Uiso 1 1 calc R
C31 C 0.4856(3) 1.0224(4) 0.4730(2) 0.0408(15) Uani 1 1 d .
C32 C 0.4207(3) 1.0421(5) 0.4546(2) 0.0425(16) Uani 1 1 d .
H32 H 0.3937 1.0288 0.4761 0.051 Uiso 1 1 calc R
C33 C 0.3962(3) 1.0816(4) 0.4042(2) 0.0388(15) Uani 1 1 d .
H33 H 0.3523 1.0946 0.3927 0.047 Uiso 1 1 calc R
C34 C 0.2137(3) 0.1015(4) 0.1079(3) 0.0428(15) Uani 1 1 d .
H34 H 0.2292 0.1293 0.1418 0.051 Uiso 1 1 calc R
C35 C 0.2570(3) 0.0667(5) 0.0827(3) 0.0448(16) Uani 1 1 d .
H35 H 0.3009 0.0713 0.0999 0.054 Uiso 1 1 calc R
C36 C 0.2370(3) 0.0251(4) 0.0326(2) 0.0356(14) Uani 1 1 d .
C37 C 0.2823(3) -0.0148(4) 0.0043(2) 0.0378(14) Uani 1 1 d .
C38 C 0.3490(3) -0.0167(5) 0.0269(3) 0.0458(16) Uani 1 1 d .
H38 H 0.3669 0.0075 0.0614 0.055 Uiso 1 1 calc R
C39 C 0.3882(3) -0.0542(5) -0.0017(3) 0.0463(16) Uani 1 1 d .
H39 H 0.4325 -0.0534 0.0141 0.056 Uiso 1 1 calc R
C40 C 0.3023(3) -0.0925(5) -0.0719(3) 0.0552(19) Uani 1 1 d .
H40 H 0.2854 -0.1198 -0.1058 0.066 Uiso 1 1 calc R
C41 C 0.2601(3) -0.0551(5) -0.0463(3) 0.057(2) Uani 1 1 d .
H41 H 0.2161 -0.0570 -0.0633 0.068 Uiso 1 1 calc R
C42 C 0.1708(3) 0.0202(5) 0.0096(3) 0.0496(17) Uani 1 1 d .
H42 H 0.1543 -0.0073 -0.0243 0.060 Uiso 1 1 calc R
C43 C 0.1296(3) 0.0560(5) 0.0367(3) 0.0515(18) Uani 1 1 d .
H43 H 0.0855 0.0515 0.0205 0.062 Uiso 1 1 calc R
C44 C 0.5656(4) 0.7358(6) 0.4047(3) 0.070(2) Uani 1 1 d .
H44A H 0.5878 0.6902 0.3889 0.105 Uiso 1 1 calc R
H44B H 0.5901 0.7935 0.4120 0.105 Uiso 1 1 calc R
H44C H 0.5241 0.7487 0.3802 0.105 Uiso 1 1 calc R
C45 C 0.5574(3) 0.6968(4) 0.4567(3) 0.0419(15) Uani 1 1 d .
C46 C 0.6647(3) 0.7566(6) 0.5050(4) 0.080(3) Uani 1 1 d .
H46A H 0.6908 0.7152 0.4903 0.120 Uiso 1 1 calc R
H46B H 0.6866 0.7703 0.5420 0.120 Uiso 1 1 calc R
H46C H 0.6571 0.8147 0.4847 0.120 Uiso 1 1 calc R
C47 C 0.5943(4) 0.6743(6) 0.5521(3) 0.081(3) Uani 1 1 d .
H47A H 0.5514 0.6879 0.5536 0.122 Uiso 1 1 calc R
H47B H 0.6248 0.7044 0.5820 0.122 Uiso 1 1 calc R
H47C H 0.6012 0.6069 0.5541 0.122 Uiso 1 1 calc R
C48 C 0.2553(5) 0.3625(7) 0.1155(4) 0.095(3) Uani 1 1 d .
H48A H 0.2705 0.3619 0.0839 0.143 Uiso 1 1 calc R
H48B H 0.2122 0.3381 0.1065 0.143 Uiso 1 1 calc R
H48C H 0.2829 0.3235 0.1430 0.143 Uiso 1 1 calc R
C49 C 0.2561(7) 0.4766(10) 0.1388(5) 0.116(4) Uani 1 1 d U
C50 C 0.3668(4) 0.4297(8) 0.1772(4) 0.109(4) Uani 1 1 d .
H50A H 0.3600 0.3685 0.1911 0.163 Uiso 1 1 calc R
H50B H 0.3996 0.4631 0.2038 0.163 Uiso 1 1 calc R
H50C H 0.3803 0.4216 0.1450 0.163 Uiso 1 1 calc R
C51 C 0.3087(6) 0.5907(6) 0.1878(5) 0.115(4) Uani 1 1 d .
H51A H 0.3378 0.6282 0.1741 0.173 Uiso 1 1 calc R
H51B H 0.3236 0.5888 0.2265 0.173 Uiso 1 1 calc R
H51C H 0.2665 0.6185 0.1767 0.173 Uiso 1 1 calc R
C52 C 0.0834(4) 0.1068(6) 0.5186(3) 0.083(3) Uani 1 1 d .
H52A H 0.0891 0.0568 0.5448 0.124 Uiso 1 1 calc R
H52B H 0.0584 0.1569 0.5279 0.124 Uiso 1 1 calc R
H52C H 0.1248 0.1310 0.5182 0.124 Uiso 1 1 calc R
C53 C 0.0480(5) 0.0674(7) 0.4619(4) 0.087(3) Uani 1 1 d .
C54 C 0.1113(4) -0.0755(7) 0.4887(4) 0.100(3) Uani 1 1 d .
H54A H 0.1304 -0.1178 0.4685 0.150 Uiso 1 1 calc R
H54B H 0.0906 -0.1117 0.5107 0.150 Uiso 1 1 calc R
H54C H 0.1440 -0.0361 0.5114 0.150 Uiso 1 1 calc R
C55 C 0.0306(4) -0.0512(7) 0.3955(3) 0.087(3) Uani 1 1 d .
H55A H -0.0042 -0.0925 0.3970 0.131 Uiso 1 1 calc R
H55B H 0.0618 -0.0863 0.3831 0.131 Uiso 1 1 calc R
H55C H 0.0143 0.0002 0.3711 0.131 Uiso 1 1 calc R
C56 C 0.1981(7) 0.0276(11) 0.3782(5) 0.160(6) Uani 1 1 d U
H56A H 0.1672 0.0310 0.3433 0.239 Uiso 1 1 calc R
H56B H 0.1913 -0.0297 0.3961 0.239 Uiso 1 1 calc R
H56C H 0.2408 0.0275 0.3740 0.239 Uiso 1 1 calc R
C57 C 0.1901(6) 0.1121(10) 0.4115(7) 0.121(4) Uani 1 1 d U
C58 C 0.1223(7) 0.1729(13) 0.3291(6) 0.210(7) Uani 1 1 d U
H58A H 0.1365 0.2247 0.3110 0.315 Uiso 1 1 calc R
H58B H 0.0766 0.1769 0.3232 0.315 Uiso 1 1 calc R
H58C H 0.1329 0.1139 0.3150 0.315 Uiso 1 1 calc R
C59 C 0.1488(7) 0.2622(11) 0.4202(7) 0.174(6) Uani 1 1 d U
H59A H 0.1705 0.2512 0.4576 0.262 Uiso 1 1 calc R
H59B H 0.1040 0.2744 0.4161 0.262 Uiso 1 1 calc R
H59C H 0.1677 0.3162 0.4076 0.262 Uiso 1 1 calc R
C60 C 0.3671(5) 0.7645(9) 0.0938(5) 0.134(5) Uani 1 1 d .
H60A H 0.3782 0.8250 0.1109 0.202 Uiso 1 1 calc R
H60B H 0.3878 0.7574 0.0656 0.202 Uiso 1 1 calc R
H60C H 0.3812 0.7149 0.1200 0.202 Uiso 1 1 calc R
C61 C 0.2952(9) 0.7584(11) 0.0700(8) 0.151(6) Uani 1 1 d U
C62 C 0.2815(6) 0.8364(7) 0.1458(4) 0.120(4) Uani 1 1 d U
H62A H 0.3266 0.8250 0.1619 0.180 Uiso 1 1 calc R
H62B H 0.2573 0.8100 0.1683 0.180 Uiso 1 1 calc R
H62C H 0.2738 0.9035 0.1420 0.180 Uiso 1 1 calc R
C63 C 0.1860(5) 0.7791(7) 0.0657(5) 0.112(4) Uani 1 1 d .
H63A H 0.1761 0.7600 0.0286 0.168 Uiso 1 1 calc R
H63B H 0.1659 0.8390 0.0682 0.168 Uiso 1 1 calc R
H63C H 0.1703 0.7321 0.0858 0.168 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 O16 134.22(19) 2_645 1_565
O4 Zn1 N5 94.64(17) 2_645 .
O16 Zn1 N5 130.89(19) 1_565 .
O4 Zn1 N2 88.34(16) 2_645 .
O16 Zn1 N2 96.75(16) 1_565 .
N5 Zn1 N2 87.84(17) . .
O4 Zn1 N1 89.63(15) 2_645 .
O16 Zn1 N1 85.71(16) 1_565 .
N5 Zn1 N1 90.88(16) . .
N2 Zn1 N1 177.50(16) . .
O12 Zn2 O8 170.47(18) 2_545 .
O12 Zn2 O18 98.70(17) 2_545 .
O8 Zn2 O18 90.78(17) . .
O12 Zn2 N3 89.79(16) 2_545 .
O8 Zn2 N3 87.89(16) . .
O18 Zn2 N3 98.07(17) . .
O12 Zn2 N4 88.22(16) 2_545 .
O8 Zn2 N4 92.22(16) . .
O18 Zn2 N4 93.47(16) . .
N3 Zn2 N4 168.45(18) . .
O1 Zn3 O17 102.70(19) 1_545 .
O1 Zn3 O5 147.60(18) 1_545 .
O17 Zn3 O5 96.12(17) . .
O1 Zn3 N7 94.33(18) 1_545 4_566
O17 Zn3 N7 98.61(19) . 4_566
O5 Zn3 N7 108.77(18) . 4_566
O1 Zn3 O6 99.02(17) 1_545 .
O17 Zn3 O6 154.77(16) . .
O5 Zn3 O6 58.74(15) . .
N7 Zn3 O6 92.37(17) 4_566 .
O1 Zn3 C3 28.36(17) 1_545 1_545
O17 Zn3 C3 100.49(18) . 1_545
O5 Zn3 C3 122.37(19) . 1_545
N7 Zn3 C3 122.35(19) 4_566 1_545
O6 Zn3 C3 92.53(17) . 1_545
O10 Zn4 O13 113.76(16) 1_545 .
O10 Zn4 O19 102.75(18) 1_545 .
O13 Zn4 O19 100.93(18) . .
O10 Zn4 N6 121.93(18) 1_545 .
O13 Zn4 N6 108.29(18) . .
O19 Zn4 N6 106.61(19) . .
C1 N1 C7 116.9(4) . .
C1 N1 Zn1 120.3(3) . .
C7 N1 Zn1 122.2(3) . .
C8 N2 C14 116.8(5) . .
C8 N2 Zn1 120.3(4) . .
C14 N2 Zn1 122.8(4) . .
C21 N3 C15 116.9(5) . .
C21 N3 Zn2 123.5(4) . .
C15 N3 Zn2 119.3(4) . .
C28 N4 C22 116.9(4) . .
C28 N4 Zn2 125.4(3) . .
C22 N4 Zn2 117.6(3) . .
C29 N5 C33 116.7(5) . .
C29 N5 Zn1 119.6(4) . .
C33 N5 Zn1 121.8(4) . .
C43 N6 C34 116.9(5) . .
C43 N6 Zn4 119.7(4) . .
C34 N6 Zn4 123.2(4) . .
C40 N7 C39 116.0(5) . .
C40 N7 Zn3 119.1(4) . 4_565
C39 N7 Zn3 124.2(4) . 4_565
C45 N8 C47 119.5(6) . .
C45 N8 C46 124.0(6) . .
C47 N8 C46 116.4(6) . .
C49 N9 C50 137.2(16) . .
C49 N9 C51 104.8(14) . .
C50 N9 C51 117.7(11) . .
C53 N10 C55 120.0(9) . .
C53 N10 C54 122.4(10) . .
C55 N10 C54 117.5(8) . .
C57 N11 C59 118.5(15) . .
C57 N11 C58 120.3(17) . .
C59 N11 C58 121.2(15) . .
C61 N12 C62 122.4(18) . .
C61 N12 C63 123.2(17) . .
C62 N12 C63 114.1(10) . .
C3 O1 Zn3 102.2(4) . 1_565
C5 O4 Zn1 122.0(4) . 2_655
C10 O5 Zn3 97.0(3) . .
C10 O6 Zn3 82.6(3) . .
C12 O8 Zn2 113.9(4) . .
C17 O10 Zn4 111.5(4) . 1_565
C19 O12 Zn2 116.9(4) . 2
C24 O13 Zn4 106.0(3) . .
C26 O16 Zn1 108.9(4) . 1_545
C45 O17 Zn3 131.3(4) . .
N1 C1 C2 124.2(5) . .
C1 C2 C4 119.0(5) . .
C1 C2 C3 119.9(5) . .
C4 C2 C3 121.0(5) . .
O2 C3 O1 122.2(5) . .
O2 C3 C2 120.4(5) . .
O1 C3 C2 117.4(5) . .
O2 C3 Zn3 72.9(3) . 1_565
O1 C3 Zn3 49.4(3) . 1_565
C2 C3 Zn3 166.7(4) . 1_565
C6 C4 C2 116.4(5) . .
C6 C4 C5 119.4(5) . .
C2 C4 C5 124.2(5) . .
O3 C5 O4 127.2(5) . .
O3 C5 C4 118.0(5) . .
O4 C5 C4 114.8(5) . .
C7 C6 C4 121.2(5) . .
N1 C7 C6 122.3(5) . .
N2 C8 C9 124.8(5) . .
C8 C9 C11 118.0(5) . .
C8 C9 C10 119.3(5) . .
C11 C9 C10 122.7(5) . .
O6 C10 O5 121.5(5) . .
O6 C10 C9 120.1(5) . .
O5 C10 C9 118.4(5) . .
C13 C11 C9 117.4(5) . .
C13 C11 C12 118.6(5) . .
C9 C11 C12 124.0(5) . .
O7 C12 O8 125.7(5) . .
O7 C12 C11 119.5(6) . .
O8 C12 C11 114.7(5) . .
C11 C13 C14 120.2(5) . .
N2 C14 C13 122.8(5) . .
N3 C15 C16 124.6(5) . .
C15 C16 C18 117.8(5) . .
C15 C16 C17 117.4(5) . .
C18 C16 C17 124.6(5) . .
O9 C17 O10 124.6(6) . .
O9 C17 C16 119.0(5) . .
O10 C17 C16 116.4(5) . .
C20 C18 C16 117.8(5) . .
C20 C18 C19 118.9(5) . .
C16 C18 C19 123.2(5) . .
O11 C19 O12 126.5(6) . .
O11 C19 C18 116.8(6) . .
O12 C19 C18 116.6(5) . .
C21 C20 C18 120.0(5) . .
N3 C21 C20 122.9(5) . .
N4 C22 C23 124.6(5) . .
C22 C23 C25 118.1(5) . .
C22 C23 C24 118.3(5) . .
C25 C23 C24 123.6(5) . .
O14 C24 O13 123.1(5) . .
O14 C24 C23 120.3(5) . .
O13 C24 C23 116.6(4) . .
C27 C25 C23 117.3(5) . .
C27 C25 C26 117.3(5) . .
C23 C25 C26 125.4(5) . .
O15 C26 O16 125.2(6) . .
O15 C26 C25 117.2(6) . .
O16 C26 C25 117.3(6) . .
C28 C27 C25 120.2(5) . .
N4 C28 C27 122.9(5) . .
N5 C29 C30 123.4(6) . .
C29 C30 C31 119.7(6) . .
C32 C31 C30 116.9(5) . .
C32 C31 C31 121.6(7) . 3_676
C30 C31 C31 121.5(7) . 3_676
C33 C32 C31 119.5(6) . .
N5 C33 C32 123.7(5) . .
N6 C34 C35 122.3(6) . .
C34 C35 C36 121.3(6) . .
C35 C36 C42 116.1(6) . .
C35 C36 C37 123.0(5) . .
C42 C36 C37 120.9(5) . .
C41 C37 C38 115.6(6) . .
C41 C37 C36 121.1(6) . .
C38 C37 C36 123.2(5) . .
C39 C38 C37 120.2(6) . .
N7 C39 C38 123.6(6) . .
N7 C40 C41 123.9(6) . .
C40 C41 C37 120.7(6) . .
C43 C42 C36 120.1(6) . .
N6 C43 C42 123.2(6) . .
O17 C45 N8 119.7(6) . .
O17 C45 C44 120.8(6) . .
N8 C45 C44 119.5(6) . .
N9 C49 O20 141.9(18) . .
N9 C49 C48 102.9(14) . .
O20 C49 C48 115.2(11) . .
N10 C53 O21 122.3(10) . .
N10 C53 C52 118.6(10) . .
O21 C53 C52 119.1(9) . .
N11 C57 O22 122.0(16) . .
N11 C57 C56 118.1(16) . .
O22 C57 C56 119.9(14) . .
N12 C61 O23 116.3(19) . .
N12 C61 C60 123(2) . .
O23 C61 C60 120.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.996(4) 2_645
Zn1 O16 2.008(4) 1_565
Zn1 N5 2.102(4) .
Zn1 N2 2.192(4) .
Zn1 N1 2.229(4) .
Zn2 O12 2.047(4) 2_545
Zn2 O8 2.051(4) .
Zn2 O18 2.058(4) .
Zn2 N3 2.104(4) .
Zn2 N4 2.106(4) .
Zn3 O1 2.011(4) 1_545
Zn3 O17 2.015(4) .
Zn3 O5 2.041(4) .
Zn3 N7 2.097(5) 4_566
Zn3 O6 2.364(4) .
Zn3 C3 2.588(6) 1_545
Zn4 O10 1.961(4) 1_545
Zn4 O13 1.967(4) .
Zn4 O19 1.997(4) .
Zn4 N6 2.054(5) .
N1 C1 1.334(7) .
N1 C7 1.342(6) .
N2 C8 1.331(6) .
N2 C14 1.332(7) .
N3 C21 1.331(7) .
N3 C15 1.338(7) .
N4 C28 1.332(7) .
N4 C22 1.339(6) .
N5 C29 1.328(7) .
N5 C33 1.333(7) .
N6 C43 1.338(8) .
N6 C34 1.341(7) .
N7 C40 1.333(8) .
N7 C39 1.338(7) .
N7 Zn3 2.097(5) 4_565
N8 C45 1.308(8) .
N8 C47 1.453(9) .
N8 C46 1.471(8) .
N9 C49 1.099(13) .
N9 C50 1.488(13) .
N9 C51 1.600(14) .
N10 C53 1.233(11) .
N10 C55 1.473(10) .
N10 C54 1.528(10) .
N11 C57 1.239(15) .
N11 C59 1.468(17) .
N11 C58 1.498(16) .
N12 C61 1.102(16) .
N12 C62 1.547(14) .
N12 C63 1.559(14) .
O1 C3 1.258(7) .
O1 Zn3 2.011(4) 1_565
O2 C3 1.217(7) .
O3 C5 1.227(7) .
O4 C5 1.256(6) .
O4 Zn1 1.996(4) 2_655
O5 C10 1.256(7) .
O6 C10 1.240(6) .
O7 C12 1.231(7) .
O8 C12 1.256(7) .
O9 C17 1.235(7) .
O10 C17 1.251(7) .
O10 Zn4 1.960(4) 1_565
O11 C19 1.229(7) .
O12 C19 1.246(7) .
O12 Zn2 2.047(4) 2
O13 C24 1.281(6) .
O14 C24 1.224(6) .
O15 C26 1.231(8) .
O16 C26 1.261(8) .
O16 Zn1 2.008(4) 1_545
O17 C45 1.261(7) .
O20 C49 1.215(14) .
O21 C53 1.275(11) .
O22 C57 1.253(15) .
O23 C61 1.36(2) .
C1 C2 1.385(7) .
C2 C4 1.393(7) .
C2 C3 1.514(7) .
C3 Zn3 2.588(6) 1_565
C4 C6 1.388(7) .
C4 C5 1.506(7) .
C6 C7 1.379(7) .
C8 C9 1.387(7) .
C9 C11 1.394(7) .
C9 C10 1.497(7) .
C11 C13 1.385(7) .
C11 C12 1.509(7) .
C13 C14 1.386(8) .
C15 C16 1.382(7) .
C16 C18 1.391(7) .
C16 C17 1.505(8) .
C18 C20 1.390(8) .
C18 C19 1.519(7) .
C20 C21 1.374(7) .
C22 C23 1.378(7) .
C23 C25 1.396(7) .
C23 C24 1.497(7) .
C25 C27 1.394(8) .
C25 C26 1.507(8) .
C27 C28 1.372(7) .
C29 C30 1.375(8) .
C30 C31 1.388(8) .
C31 C32 1.378(8) .
C31 C31 1.495(11) 3_676
C32 C33 1.376(8) .
C34 C35 1.372(8) .
C35 C36 1.374(8) .
C36 C42 1.389(8) .
C36 C37 1.488(8) .
C37 C41 1.380(8) .
C37 C38 1.395(8) .
C38 C39 1.377(8) .
C40 C41 1.372(8) .
C42 C43 1.374(8) .
C44 C45 1.504(9) .
C48 C49 1.715(16) .
C52 C53 1.550(12) .
C56 C57 1.506(17) .
C60 C61 1.507(18) .
