#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505557.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_4505557
loop_
_publ_author_name
'Zhang, Shu-Quan'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Ma, Jie'
'Bu, Yang'
'Hong, Mao-Chun'
_publ_section_title
;
 Assembly of Discrete One-, Two-, and Three-Dimensional Zn(II) Complexes
 Containing Semirigid V-Shaped Tricarboxylate Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1452
_journal_paper_doi               10.1021/cg201556b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C80 H48 N4 O30 Zn6'
_chemical_formula_weight         1937.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.82(5)
_cell_angle_beta                 105.96(3)
_cell_angle_gamma                109.44(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1662(14)
_cell_length_b                   13.8811(18)
_cell_length_c                   13.9214(15)
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0486
_cell_volume                     1903.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12077
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.357(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         10515
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0416
_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)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                9754
_reflns_number_total             10515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201556b_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1903.0(4)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4505557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.21882(7) 0.95196(5) 0.93588(5) 0.02442(17) Uani 1 1 d .
Zn3 Zn 0.41882(7) 0.35222(5) 0.45138(5) 0.02576(18) Uani 1 1 d .
Zn2 Zn 0.24613(7) 0.94624(5) 1.14621(5) 0.02355(17) Uani 1 1 d .
Zn4 Zn 0.35818(7) 0.36294(5) 0.67181(5) 0.02753(18) Uani 1 1 d .
Zn5 Zn 0.14262(7) 0.56328(5) 0.38273(5) 0.02657(18) Uani 1 1 d .
Zn6 Zn -0.04252(8) 0.57429(6) 0.56921(5) 0.03104(19) Uani 1 1 d .
N1 N 0.2615(6) 0.9565(4) 1.2954(4) 0.0246(12) Uani 1 1 d .
C11 C -0.5209(9) 0.7376(6) 0.9548(6) 0.046(2) Uani 1 1 d .
H11 H -0.5427 0.7705 0.9000 0.055 Uiso 1 1 calc R
O23 O 0.4692(6) 0.5012(4) 0.5220(4) 0.0441(13) Uani 1 1 d .
O10 O 0.1836(5) 0.3075(4) 0.5608(3) 0.0374(11) Uani 1 1 d .
O12 O 0.0249(6) -0.3624(4) 0.3390(4) 0.0400(12) Uani 1 1 d .
O1 O 0.0849(5) 0.8058(4) 1.0760(4) 0.0430(13) Uani 1 1 d .
O7 O -0.3814(5) 0.5384(4) 1.0134(4) 0.0387(12) Uani 1 1 d .
C75 C 0.1464(8) 0.5611(6) 0.1715(5) 0.0361(17) Uani 1 1 d .
H75 H 0.1214 0.6197 0.1806 0.043 Uiso 1 1 calc R
O21 O 0.8273(5) 0.3450(4) 0.0450(3) 0.0351(11) Uiso 1 1 d .
O15 O 0.5357(6) 0.3781(4) 0.3695(4) 0.0532(15) Uani 1 1 d .
O27 O 0.4505(5) 1.2663(4) 0.6841(4) 0.0391(12) Uani 1 1 d .
C32 C 0.4239(7) 0.1307(5) 0.1053(5) 0.0280(15) Uani 1 1 d .
C58 C 0.5830(8) 1.1262(5) 0.7204(5) 0.0360(17) Uani 1 1 d .
H58 H 0.5249 1.1299 0.7582 0.043 Uiso 1 1 calc R
N3 N 0.1568(6) 0.5104(4) 0.2457(4) 0.0292(13) Uani 1 1 d .
O19 O 1.1159(5) 0.0221(4) 0.1031(4) 0.0363(11) Uani 1 1 d .
O5 O -0.6399(6) 0.8592(4) 1.1360(4) 0.0433(13) Uani 1 1 d .
C1 C 0.0360(7) 0.7687(5) 0.9807(5) 0.0292(15) Uani 1 1 d .
O16 O 0.3564(6) 0.2586(4) 0.2494(5) 0.0523(15) Uani 1 1 d .
O18 O 0.3584(5) 0.0983(4) 0.0101(3) 0.0376(11) Uani 1 1 d .
O17 O 0.4075(5) 0.0831(4) 0.1718(3) 0.0341(11) Uani 1 1 d .
O20 O 1.0825(5) 0.0201(4) -0.0631(4) 0.0389(12) Uani 1 1 d .
O2 O 0.0710(6) 0.8108(4) 0.9144(4) 0.0427(13) Uani 1 1 d .
N2 N 0.2193(6) 0.9504(4) 1.7902(4) 0.0307(13) Uani 1 1 d .
C31 C 0.4769(8) 0.3168(5) 0.2799(5) 0.0327(17) Uani 1 1 d .
O4 O -0.0852(6) 0.5930(4) 0.6952(4) 0.0474(14) Uani 1 1 d .
O22 O 0.4669(5) 0.5093(3) 0.6820(3) 0.0378(12) Uani 1 1 d .
O11 O 0.2231(5) 0.2754(3) 0.4136(3) 0.0314(10) Uani 1 1 d .
C42 C 0.9968(7) 0.1209(5) 0.0255(5) 0.0275(15) Uani 1 1 d .
C7 C -0.1730(7) 0.6461(5) 0.9962(5) 0.0292(15) Uani 1 1 d .
H7 H -0.1588 0.6976 1.0540 0.035 Uiso 1 1 calc R
C49 C 0.5329(7) 0.7269(5) 0.5701(5) 0.0293(15) Uani 1 1 d .
O8 O -0.0991(5) 0.4276(4) 0.4946(5) 0.0505(14) Uani 1 1 d .
C33 C 0.5657(7) 0.3224(5) 0.2131(5) 0.0259(14) Uani 1 1 d .
N4 N 0.2974(6) 0.3678(4) -0.2043(4) 0.0332(13) Uani 1 1 d .
O24 O 0.3011(5) 0.6316(4) 0.5038(4) 0.0401(12) Uani 1 1 d .
O6 O -0.6392(5) 0.8849(4) 0.9799(4) 0.0422(13) Uani 1 1 d .
O9 O 0.0670(5) 0.4377(4) 0.4305(4) 0.0407(12) Uani 1 1 d .
O3 O 0.1052(5) 0.6271(4) 0.8229(4) 0.0415(13) Uani 1 1 d .
C18 C -0.0910(7) 0.2726(5) 0.4133(4) 0.0245(14) Uani 1 1 d .
C2 C -0.0153(8) 0.6068(5) 0.7886(5) 0.0340(17) Uani 1 1 d .
C4 C -0.1035(7) 0.5888(5) 0.8564(5) 0.0260(15) Uani 1 1 d .
C16 C -0.0367(7) 0.3875(5) 0.4499(5) 0.0303(15) Uani 1 1 d .
C38 C 0.6755(7) 0.4149(5) 0.2294(5) 0.0293(15) Uani 1 1 d .
H38 H 0.6905 0.4743 0.2795 0.035 Uiso 1 1 calc R
C14 C -0.4560(8) 0.6434(6) 1.1130(5) 0.0368(17) Uani 1 1 d .
H14 H -0.4319 0.6116 1.1682 0.044 Uiso 1 1 calc R
C3 C -0.0786(7) 0.6646(5) 0.9450(5) 0.0250(14) Uani 1 1 d .
O13 O 0.0194(6) -0.3148(4) 0.4955(4) 0.0427(13) Uani 1 1 d .
C17 C 0.1448(7) 0.2727(5) 0.4651(5) 0.0255(14) Uani 1 1 d .
C64 C 0.2425(7) 1.0399(5) 1.4473(4) 0.0293(15) Uani 1 1 d .
H64 H 0.2319 1.0976 1.4830 0.035 Uiso 1 1 calc R
C35 C 0.6251(7) 0.2467(5) 0.0782(5) 0.0287(15) Uani 1 1 d .
H35 H 0.6061 0.1898 0.0236 0.034 Uiso 1 1 calc R
O29 O 0.1566(6) 0.5970(5) 0.6499(4) 0.0582(16) Uani 1 1 d .
C15 C -0.6125(7) 0.8430(6) 1.0536(6) 0.0340(16) Uani 1 1 d .
C37 C 0.7639(7) 0.4232(5) 0.1747(5) 0.0305(15) Uani 1 1 d .
H37 H 0.8399 0.4864 0.1885 0.037 Uiso 1 1 calc R
C12 C -0.5471(7) 0.7642(5) 1.0439(5) 0.0292(15) Uani 1 1 d .
C72 C 0.2190(7) 0.3959(5) 0.1440(5) 0.0328(16) Uani 1 1 d .
H72 H 0.2455 0.3378 0.1374 0.039 Uiso 1 1 calc R
C19 C -0.0054(6) 0.2194(5) 0.4101(4) 0.0245(14) Uani 1 1 d .
C39 C 0.8750(7) 0.2651(5) 0.0405(5) 0.0312(16) Uani 1 1 d .
C27 C -0.0740(7) -0.2418(5) 0.3652(5) 0.0290(15) Uani 1 1 d .
C48 C 0.4050(7) 0.6840(5) 0.4829(5) 0.0288(15) Uani 1 1 d .
C63 C 0.2540(6) 0.9599(5) 1.4935(4) 0.0216(13) Uani 1 1 d .
C79 C 0.3359(8) 0.3313(6) -0.1231(5) 0.0356(17) Uani 1 1 d .
H79 H 0.3864 0.2883 -0.1251 0.043 Uiso 1 1 calc R
C61 C 0.2772(7) 0.8811(5) 1.3401(5) 0.0276(15) Uani 1 1 d .
H61 H 0.2902 0.8255 1.3031 0.033 Uiso 1 1 calc R
O30 O -0.2457(6) 0.5585(4) 0.4891(4) 0.0532(14) Uani 1 1 d .
O28 O 0.8055(5) 0.9871(4) 0.6956(5) 0.0522(15) Uani 1 1 d .
C36 C 0.7389(7) 0.3375(5) 0.1000(5) 0.0267(14) Uani 1 1 d .
C66 C 0.2412(7) 0.9555(5) 1.5971(5) 0.0286(15) Uani 1 1 d .
C21 C -0.1959(8) 0.0626(5) 0.3153(5) 0.0341(16) Uani 1 1 d .
C44 C 0.9043(7) 0.2388(5) -0.0497(5) 0.0319(16) Uani 1 1 d .
H44 H 0.8842 0.2708 -0.1054 0.038 Uiso 1 1 calc R
C22 C -0.2844(7) 0.1141(5) 0.3176(6) 0.0339(16) Uani 1 1 d .
H22 H -0.3790 0.0780 0.2855 0.041 Uiso 1 1 calc R
C51 C 0.7269(7) 0.8806(5) 0.6774(6) 0.0360(17) Uani 1 1 d .
C34 C 0.5390(6) 0.2375(5) 0.1344(5) 0.0231(13) Uani 1 1 d .
C30 C -0.0096(7) -0.3115(5) 0.4031(5) 0.0330(16) Uani 1 1 d .
C8 C -0.2861(7) 0.5545(5) 0.9640(5) 0.0292(15) Uani 1 1 d .
C47 C 0.4973(7) 0.5504(5) 0.6118(5) 0.0291(15) Uani 1 1 d .
C5 C -0.2140(7) 0.4952(5) 0.8297(5) 0.0315(16) Uani 1 1 d .
H5 H -0.2278 0.4423 0.7732 0.038 Uiso 1 1 calc R
C43 C 0.9621(7) 0.1660(5) -0.0546(5) 0.0308(16) Uani 1 1 d .
H43 H 0.9788 0.1463 -0.1159 0.037 Uiso 1 1 calc R
C60 C 0.5179(8) 1.2531(5) 0.6251(6) 0.0345(16) Uani 1 1 d .
C70 C 0.2805(9) 0.8961(6) 1.7517(5) 0.045(2) Uani 1 1 d .
H70 H 0.3173 0.8554 1.7916 0.054 Uiso 1 1 calc R
C74 C 0.1695(8) 0.5343(5) 0.0814(5) 0.0354(17) Uani 1 1 d .
H74 H 0.1602 0.5735 0.0303 0.043 Uiso 1 1 calc R
C41 C 0.9680(8) 0.1469(6) 0.1149(6) 0.0401(18) Uani 1 1 d .
H41 H 0.9913 0.1166 0.1714 0.048 Uiso 1 1 calc R
C6 C -0.3052(7) 0.4759(5) 0.8821(6) 0.0347(16) Uani 1 1 d .
H6 H -0.3793 0.4104 0.8628 0.042 Uiso 1 1 calc R
C23 C -0.2298(7) 0.2188(5) 0.3679(5) 0.0324(16) Uani 1 1 d .
H23 H -0.2881 0.2547 0.3716 0.039 Uiso 1 1 calc R
C13 C -0.5140(7) 0.7159(5) 1.1222(5) 0.0325(16) Uani 1 1 d .
H13 H -0.5315 0.7329 1.1837 0.039 Uiso 1 1 calc R
C53 C 0.6909(8) 0.7146(5) 0.7216(6) 0.0384(18) Uani 1 1 d .
H53 H 0.7183 0.6741 0.7670 0.046 Uiso 1 1 calc R
C67 C 0.1771(9) 1.0124(7) 1.6382(6) 0.049(2) Uani 1 1 d .
H67 H 0.1414 1.0552 1.6007 0.059 Uiso 1 1 calc R
C20 C -0.0584(7) 0.1146(5) 0.3615(5) 0.0296(15) Uani 1 1 d .
H20 H -0.0003 0.0782 0.3598 0.036 Uiso 1 1 calc R
C80 C 0.3054(8) 0.3531(6) -0.0346(5) 0.0397(18) Uani 1 1 d .
H80 H 0.3338 0.3242 0.0218 0.048 Uiso 1 1 calc R
O14 O -0.2554(6) -0.0416(4) 0.2585(4) 0.0577(16) Uani 1 1 d .
C52 C 0.7689(8) 0.8222(6) 0.7407(6) 0.0439(19) Uani 1 1 d .
H52 H 0.8504 0.8540 0.7976 0.053 Uiso 1 1 calc R
C65 C 0.2465(7) 1.0363(5) 1.3487(5) 0.0280(15) Uani 1 1 d .
H65 H 0.2383 1.0921 1.3176 0.034 Uiso 1 1 calc R
C10 C -0.4641(9) 0.6649(6) 0.9440(6) 0.044(2) Uani 1 1 d .
H10 H -0.4464 0.6477 0.8826 0.053 Uiso 1 1 calc R
C54 C 0.7361(8) 1.0553(5) 0.6809(6) 0.0409(18) Uani 1 1 d .
C69 C 0.2924(9) 0.8970(6) 1.6555(5) 0.044(2) Uani 1 1 d .
H69 H 0.3363 0.8570 1.6301 0.053 Uiso 1 1 calc R
C45 C 1.0690(7) 0.0475(5) 0.0230(5) 0.0305(15) Uani 1 1 d .
C50 C 0.6101(7) 0.8339(5) 0.5913(5) 0.0353(16) Uani 1 1 d .
H50 H 0.5831 0.8754 0.5469 0.042 Uiso 1 1 calc R
C62 C 0.2756(7) 0.8795(5) 1.4393(5) 0.0302(15) Uani 1 1 d .
H62 H 0.2890 0.8246 1.4699 0.036 Uiso 1 1 calc R
C28 C -0.1353(9) -0.1967(6) 0.4231(7) 0.051(2) Uani 1 1 d .
H28 H -0.1369 -0.2134 0.4871 0.061 Uiso 1 1 calc R
C46 C 0.5744(7) 0.6671(5) 0.6368(5) 0.0272(14) Uani 1 1 d .
C78 C 0.2203(11) 0.4247(8) -0.2008(6) 0.065(3) Uani 1 1 d .
H78 H 0.1875 0.4489 -0.2598 0.079 Uiso 1 1 calc R
O25 O 0.3983(6) 0.7029(4) 0.3988(4) 0.0526(14) Uani 1 1 d .
C9 C -0.4333(7) 0.6175(5) 1.0225(6) 0.0330(16) Uani 1 1 d .
C24 C -0.1935(8) -0.1052(5) 0.2943(6) 0.0407(18) Uani 1 1 d .
O26 O 0.5166(6) 1.2903(4) 0.5490(4) 0.0513(15) Uani 1 1 d .
C76 C 0.2347(7) 0.4161(5) -0.0285(5) 0.0272(14) Uani 1 1 d .
C73 C 0.2067(7) 0.4485(5) 0.0669(5) 0.0272(14) Uani 1 1 d .
C40 C 0.9043(9) 0.2186(6) 0.1196(6) 0.044(2) Uani 1 1 d .
H40 H 0.8815 0.2346 0.1788 0.053 Uiso 1 1 calc R
C57 C 0.5986(8) 1.1867(5) 0.6500(5) 0.0340(16) Uani 1 1 d .
C26 C -0.0746(8) -0.2153(6) 0.2712(5) 0.0395(18) Uani 1 1 d .
H26 H -0.0332 -0.2447 0.2313 0.047 Uiso 1 1 calc R
C71 C 0.1929(8) 0.4274(5) 0.2313(5) 0.0356(17) Uani 1 1 d .
H71 H 0.2007 0.3891 0.2834 0.043 Uiso 1 1 calc R
C59 C 0.6523(8) 1.0595(6) 0.7364(6) 0.0453(19) Uani 1 1 d .
H59 H 0.6419 1.0175 0.7849 0.054 Uiso 1 1 calc R
C55 C 0.7583(10) 1.1169(7) 0.6148(7) 0.057(2) Uani 1 1 d .
H55 H 0.8208 1.1160 0.5806 0.068 Uiso 1 1 calc R
C25 C -0.1326(8) -0.1489(6) 0.2351(6) 0.0433(18) Uani 1 1 d .
H25 H -0.1319 -0.1323 0.1709 0.052 Uiso 1 1 calc R
C56 C 0.6868(9) 1.1820(7) 0.5983(6) 0.054(2) Uani 1 1 d .
H56 H 0.6988 1.2244 0.5502 0.064 Uiso 1 1 calc R
C29 C -0.1933(10) -0.1281(7) 0.3873(7) 0.057(2) Uani 1 1 d .
H29 H -0.2330 -0.0968 0.4274 0.069 Uiso 1 1 calc R
C68 C 0.1665(9) 1.0059(7) 1.7340(5) 0.048(2) Uani 1 1 d .
H68 H 0.1196 1.0425 1.7602 0.058 Uiso 1 1 calc R
C77 C 0.1877(10) 0.4487(7) -0.1156(6) 0.063(3) Uani 1 1 d .
H77 H 0.1324 0.4881 -0.1167 0.075 Uiso 1 1 calc R
H29A H 0.2294 0.6096 0.6345 0.075 Uiso 1 1 d R
H29B H 0.1845 0.6195 0.7162 0.075 Uiso 1 1 d R
H30A H -0.3049 0.5724 0.5103 0.075 Uiso 1 1 d R
H30B H -0.2879 0.5023 0.4422 0.075 Uiso 1 1 d 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
O2 Zn1 N2 100.7(2) . 1_554
O2 Zn1 O18 158.34(19) . 1_566
N2 Zn1 O18 100.7(2) 1_554 1_566
O2 Zn1 O20 88.6(2) . 1_466
N2 Zn1 O20 99.6(2) 1_554 1_466
O18 Zn1 O20 84.4(2) 1_566 1_466
O2 Zn1 O6 89.1(2) . 1_655
N2 Zn1 O6 97.4(2) 1_554 1_655
O18 Zn1 O6 91.7(2) 1_566 1_655
O20 Zn1 O6 163.01(19) 1_466 1_655
O2 Zn1 Zn2 80.46(15) . .
N2 Zn1 Zn2 172.86(17) 1_554 .
O18 Zn1 Zn2 78.78(14) 1_566 .
O20 Zn1 Zn2 87.46(14) 1_466 .
O6 Zn1 Zn2 75.57(13) 1_655 .
O15 Zn3 O26 97.7(3) . 1_545
O15 Zn3 O11 131.7(2) . .
O26 Zn3 O11 110.1(2) 1_545 .
O15 Zn3 O23 98.2(2) . .
O26 Zn3 O23 107.1(2) 1_545 .
O11 Zn3 O23 109.6(2) . .
N1 Zn2 O5 99.2(2) . 1_655
N1 Zn2 O17 95.5(2) . 1_566
O5 Zn2 O17 91.4(2) 1_655 1_566
N1 Zn2 O1 101.8(2) . .
O5 Zn2 O1 84.5(2) 1_655 .
O17 Zn2 O1 162.71(18) 1_566 .
N1 Zn2 O19 100.0(2) . 1_466
O5 Zn2 O19 160.43(19) 1_655 1_466
O17 Zn2 O19 90.2(2) 1_566 1_466
O1 Zn2 O19 88.2(2) . 1_466
N1 Zn2 Zn1 173.85(14) . .
O5 Zn2 Zn1 86.39(14) 1_655 .
O17 Zn2 Zn1 81.79(14) 1_566 .
O1 Zn2 Zn1 81.19(15) . .
O19 Zn2 Zn1 74.56(13) 1_466 .
O27 Zn4 O22 117.0(2) 1_545 .
O27 Zn4 O10 114.0(2) 1_545 .
O22 Zn4 O10 113.8(2) . .
O27 Zn4 N4 104.9(2) 1_545 1_556
O22 Zn4 N4 104.3(2) . 1_556
O10 Zn4 N4 100.4(2) . 1_556
O24 Zn5 O12 118.7(2) . 1_565
O24 Zn5 O9 96.0(2) . .
O12 Zn5 O9 116.2(2) 1_565 .
O24 Zn5 N3 121.2(2) . .
O12 Zn5 N3 99.7(2) 1_565 .
O9 Zn5 N3 105.3(2) . .
O4 Zn6 O8 116.1(2) . .
O4 Zn6 O13 126.3(2) . 1_565
O8 Zn6 O13 116.5(2) . 1_565
O4 Zn6 O29 92.5(2) . .
O8 Zn6 O29 96.9(2) . .
O13 Zn6 O29 91.3(2) 1_565 .
O4 Zn6 O30 86.5(2) . .
O8 Zn6 O30 85.8(2) . .
O13 Zn6 O30 87.3(2) 1_565 .
O29 Zn6 O30 177.3(2) . .
C61 N1 C65 118.6(5) . .
C61 N1 Zn2 120.3(4) . .
C65 N1 Zn2 120.9(4) . .
C10 C11 C12 121.4(7) . .
C47 O23 Zn3 136.3(5) . .
C17 O10 Zn4 134.8(4) . .
C30 O12 Zn5 122.1(5) . 1_545
C1 O1 Zn2 124.1(5) . .
C8 O7 C9 116.1(5) . .
N3 C75 C74 124.1(7) . .
C39 O21 C36 115.7(5) . .
C31 O15 Zn3 111.1(5) . .
C60 O27 Zn4 122.6(4) . 1_565
O17 C32 O18 126.6(7) . .
O17 C32 C34 119.2(6) . .
O18 C32 C34 114.1(5) . .
C57 C58 C59 120.0(7) . .
C75 N3 C71 116.9(5) . .
C75 N3 Zn5 122.2(5) . .
C71 N3 Zn5 120.5(4) . .
C45 O19 Zn2 134.3(4) . 1_644
C15 O5 Zn2 119.5(5) . 1_455
O2 C1 O1 126.6(7) . .
O2 C1 C3 117.3(6) . .
O1 C1 C3 116.0(6) . .
C32 O18 Zn1 126.9(4) . 1_544
C32 O17 Zn2 123.1(5) . 1_544
C45 O20 Zn1 117.7(4) . 1_644
C1 O2 Zn1 127.5(5) . .
C68 N2 C70 118.8(6) . .
C68 N2 Zn1 121.9(4) . 1_556
C70 N2 Zn1 119.2(5) . 1_556
O16 C31 O15 122.2(6) . .
O16 C31 C33 122.6(6) . .
O15 C31 C33 115.2(7) . .
C2 O4 Zn6 131.2(5) . .
C47 O22 Zn4 127.9(4) . .
C17 O11 Zn3 130.7(4) . .
C43 C42 C41 119.1(6) . .
C43 C42 C45 122.4(6) . .
C41 C42 C45 118.5(6) . .
C8 C7 C3 121.1(6) . .
C50 C49 C46 118.8(7) . .
C50 C49 C48 117.8(6) . .
C46 C49 C48 123.1(6) . .
C16 O8 Zn6 128.9(5) . .
C38 C33 C34 118.6(5) . .
C38 C33 C31 119.4(6) . .
C34 C33 C31 122.0(6) . .
C79 N4 C78 117.2(6) . .
C79 N4 Zn4 126.9(5) . 1_554
C78 N4 Zn4 115.4(5) . 1_554
C48 O24 Zn5 112.6(4) . .
C15 O6 Zn1 130.7(5) . 1_455
C16 O9 Zn5 140.5(5) . .
C23 C18 C19 119.6(6) . .
C23 C18 C16 118.9(5) . .
C19 C18 C16 120.8(6) . .
O3 C2 O4 126.8(6) . .
O3 C2 C4 121.8(6) . .
O4 C2 C4 111.3(7) . .
C5 C4 C3 118.3(6) . .
C5 C4 C2 118.7(6) . .
C3 C4 C2 123.0(6) . .
O9 C16 O8 125.5(7) . .
O9 C16 C18 116.1(5) . .
O8 C16 C18 118.3(6) . .
C37 C38 C33 122.1(6) . .
C13 C14 C9 119.1(7) . .
C7 C3 C4 118.9(6) . .
C7 C3 C1 117.5(5) . .
C4 C3 C1 123.3(6) . .
C30 O13 Zn6 133.7(5) . 1_545
O10 C17 O11 124.5(6) . .
O10 C17 C19 116.9(5) . .
O11 C17 C19 118.5(5) . .
C63 C64 C65 119.7(6) . .
C34 C35 C36 121.2(6) . .
O6 C15 O5 124.9(6) . .
O6 C15 C12 118.1(6) . .
O5 C15 C12 117.0(6) . .
C36 C37 C38 118.5(6) . .
C13 C12 C11 118.1(6) . .
C13 C12 C15 121.1(6) . .
C11 C12 C15 120.7(6) . .
C73 C72 C71 120.0(6) . .
C20 C19 C18 119.9(6) . .
C20 C19 C17 118.8(5) . .
C18 C19 C17 121.1(5) . .
C40 C39 O21 123.7(6) . .
C40 C39 C44 120.0(6) . .
O21 C39 C44 116.1(6) . .
C26 C27 C28 117.8(6) . .
C26 C27 C30 121.3(6) . .
C28 C27 C30 120.9(6) . .
O25 C48 O24 122.6(7) . .
O25 C48 C49 121.9(6) . .
O24 C48 C49 115.3(6) . .
C64 C63 C62 117.7(5) . .
C64 C63 C66 122.4(5) . .
C62 C63 C66 119.9(5) . .
N4 C79 C80 122.5(6) . .
N1 C61 C62 122.6(5) . .
C51 O28 C54 116.7(6) . .
C37 C36 C35 120.3(6) . .
C37 C36 O21 118.9(6) . .
C35 C36 O21 120.8(5) . .
C69 C66 C67 117.5(6) . .
C69 C66 C63 121.5(5) . .
C67 C66 C63 121.0(5) . .
C20 C21 O14 122.8(6) . .
C20 C21 C22 121.2(6) . .
O14 C21 C22 115.9(7) . .
C43 C44 C39 118.5(6) . .
C23 C22 C21 118.1(7) . .
C52 C51 O28 119.5(7) . .
C52 C51 C50 120.7(7) . .
O28 C51 C50 119.7(6) . .
C35 C34 C33 119.2(6) . .
C35 C34 C32 114.7(5) . .
C33 C34 C32 126.1(5) . .
O13 C30 O12 122.5(7) . .
O13 C30 C27 120.6(6) . .
O12 C30 C27 116.8(6) . .
C7 C8 O7 120.6(6) . .
C7 C8 C6 120.1(6) . .
O7 C8 C6 119.2(6) . .
O23 C47 O22 124.9(6) . .
O23 C47 C46 117.0(6) . .
O22 C47 C46 118.1(5) . .
C6 C5 C4 122.4(6) . .
C42 C43 C44 122.4(6) . .
O26 C60 O27 123.4(6) . .
O26 C60 C57 118.9(6) . .
O27 C60 C57 117.6(6) . .
N2 C70 C69 122.3(7) . .
C75 C74 C73 118.8(6) . .
C42 C41 C40 119.1(7) . .
C5 C6 C8 118.7(6) . .
C22 C23 C18 121.1(6) . .
C12 C13 C14 121.2(6) . .
C46 C53 C52 120.5(7) . .
C68 C67 C66 119.4(6) . .
C19 C20 C21 120.0(6) . .
C76 C80 C79 120.4(6) . .
C24 O14 C21 115.2(6) . .
C51 C52 C53 119.5(8) . .
N1 C65 C64 122.3(6) . .
C9 C10 C11 119.2(7) . .
C55 C54 C59 122.3(7) . .
C55 C54 O28 118.0(7) . .
C59 C54 O28 119.6(7) . .
C66 C69 C70 119.9(6) . .
O19 C45 O20 125.2(6) . .
O19 C45 C42 119.2(6) . .
O20 C45 C42 115.5(6) . .
C49 C50 C51 120.5(6) . .
C61 C62 C63 119.0(6) . .
C29 C28 C27 120.4(7) . .
C53 C46 C49 119.9(6) . .
C53 C46 C47 120.3(6) . .
C49 C46 C47 119.6(6) . .
N4 C78 C77 122.6(7) . .
C10 C9 C14 120.8(6) . .
C10 C9 O7 121.5(6) . .
C14 C9 O7 117.6(6) . .
O14 C24 C29 119.4(7) . .
O14 C24 C25 120.0(7) . .
C29 C24 C25 120.6(7) . .
C60 O26 Zn3 144.1(5) . 1_565
C80 C76 C77 116.8(6) . .
C80 C76 C73 123.0(6) . .
C77 C76 C73 120.2(6) . .
C72 C73 C74 117.5(6) . .
C72 C73 C76 121.0(6) . .
C74 C73 C76 121.4(6) . .
C39 C40 C41 120.8(6) . .
C58 C57 C56 118.8(6) . .
C58 C57 C60 121.4(6) . .
C56 C57 C60 119.7(6) . .
C25 C26 C27 122.2(7) . .
N3 C71 C72 122.7(6) . .
C54 C59 C58 119.2(7) . .
C54 C55 C56 117.9(8) . .
C26 C25 C24 118.9(7) . .
C57 C56 C55 121.7(7) . .
C24 C29 C28 120.1(7) . .
N2 C68 C67 122.1(6) . .
C78 C77 C76 120.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.022(5) .
Zn1 N2 2.027(5) 1_554
Zn1 O18 2.033(5) 1_566
Zn1 O20 2.043(5) 1_466
Zn1 O6 2.083(5) 1_655
Zn1 Zn2 2.8728(9) .
Zn3 O15 1.932(5) .
Zn3 O26 1.966(5) 1_545
Zn3 O11 1.968(5) .
Zn3 O23 2.000(5) .
Zn2 N1 2.020(5) .
Zn2 O5 2.045(5) 1_655
Zn2 O17 2.047(5) 1_566
Zn2 O1 2.059(5) .
Zn2 O19 2.067(5) 1_466
Zn4 O27 1.941(5) 1_545
Zn4 O22 1.954(5) .
Zn4 O10 1.960(5) .
Zn4 N4 2.021(5) 1_556
Zn5 O24 1.932(5) .
Zn5 O12 1.943(5) 1_565
Zn5 O9 1.948(5) .
Zn5 N3 2.028(5) .
Zn6 O4 1.950(4) .
Zn6 O8 1.976(5) .
Zn6 O13 1.989(5) 1_565
Zn6 O29 2.093(6) .
Zn6 O30 2.158(6) .
N1 C61 1.316(8) .
N1 C65 1.342(8) .
C11 C10 1.375(10) .
C11 C12 1.386(9) .
O23 C47 1.250(8) .
O10 C17 1.260(7) .
O12 C30 1.291(8) .
O12 Zn5 1.943(5) 1_545
O1 C1 1.255(8) .
O7 C8 1.392(7) .
O7 C9 1.410(8) .
C75 N3 1.317(8) .
C75 C74 1.382(9) .
O21 C39 1.382(8) .
O21 C36 1.392(7) .
O15 C31 1.280(9) .
O27 C60 1.293(9) .
O27 Zn4 1.941(5) 1_565
C32 O17 1.220(7) .
C32 O18 1.264(8) .
C32 C34 1.522(9) .
C58 C57 1.374(9) .
C58 C59 1.391(10) .
N3 C71 1.353(8) .
O19 C45 1.239(8) .
O19 Zn2 2.067(5) 1_644
O5 C15 1.279(8) .
O5 Zn2 2.045(5) 1_455
C1 O2 1.234(8) .
C1 C3 1.490(10) .
O16 C31 1.235(9) .
O18 Zn1 2.033(5) 1_544
O17 Zn2 2.047(5) 1_544
O20 C45 1.279(8) .
O20 Zn1 2.043(5) 1_644
N2 C68 1.322(9) .
N2 C70 1.330(9) .
N2 Zn1 2.027(5) 1_556
C31 C33 1.525(8) .
O4 C2 1.273(8) .
O22 C47 1.258(8) .
O11 C17 1.269(7) .
C42 C43 1.370(9) .
C42 C41 1.405(9) .
C42 C45 1.498(9) .
C7 C8 1.377(10) .
C7 C3 1.400(9) .
C49 C50 1.392(10) .
C49 C46 1.404(9) .
C49 C48 1.475(10) .
O8 C16 1.264(8) .
C33 C38 1.390(9) .
C33 C34 1.399(9) .
N4 C79 1.317(8) .
N4 C78 1.354(9) .
N4 Zn4 2.021(5) 1_554
O24 C48 1.278(8) .
O6 C15 1.252(8) .
O6 Zn1 2.083(5) 1_455
O9 C16 1.257(8) .
O3 C2 1.217(9) .
C18 C23 1.392(10) .
C18 C19 1.396(8) .
C18 C16 1.472(9) .
C2 C4 1.525(9) .
C4 C5 1.384(10) .
C4 C3 1.419(8) .
C38 C37 1.388(9) .
C14 C13 1.379(9) .
C14 C9 1.381(9) .
O13 C30 1.247(8) .
O13 Zn6 1.989(5) 1_545
C17 C19 1.510(9) .
C64 C63 1.372(8) .
C64 C65 1.380(8) .
C35 C34 1.382(9) .
C35 C36 1.388(9) .
C15 C12 1.516(9) .
C37 C36 1.378(9) .
C12 C13 1.374(10) .
C72 C73 1.369(9) .
C72 C71 1.381(9) .
C19 C20 1.376(9) .
C39 C40 1.359(10) .
C39 C44 1.420(8) .
C27 C26 1.399(9) .
C27 C28 1.407(9) .
C27 C30 1.452(9) .
C48 O25 1.218(8) .
C63 C62 1.397(8) .
C63 C66 1.495(7) .
C79 C80 1.392(9) .
C61 C62 1.389(8) .
O28 C51 1.395(9) .
O28 C54 1.408(9) .
C66 C69 1.362(9) .
C66 C67 1.400(9) .
C21 C20 1.379(10) .
C21 O14 1.399(8) .
C21 C22 1.403(9) .
C44 C43 1.373(9) .
C22 C23 1.381(9) .
C51 C52 1.360(10) .
C51 C50 1.397(10) .
C8 C6 1.397(9) .
C47 C46 1.504(9) .
C5 C6 1.384(9) .
C60 O26 1.230(9) .
C60 C57 1.497(9) .
C70 C69 1.383(9) .
C74 C73 1.397(9) .
C41 C40 1.407(10) .
C53 C46 1.385(10) .
C53 C52 1.404(10) .
C67 C68 1.381(9) .
C80 C76 1.369(9) .
O14 C24 1.351(9) .
C10 C9 1.364(10) .
C54 C55 1.345(11) .
C54 C59 1.379(11) .
C28 C29 1.386(11) .
C78 C77 1.369(10) .
C24 C29 1.369(11) .
C24 C25 1.405(10) .
O26 Zn3 1.966(5) 1_565
C76 C77 1.374(10) .
C76 C73 1.498(8) .
C57 C56 1.384(10) .
C26 C25 1.360(10) .
C55 C56 1.392(10) .
