#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:34:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235761.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_7235761
loop_
_publ_author_name
'Hu, Xiao-Li'
'Liu, Fu-Hong'
'Wang, Hai-Ning'
'Qin, Chao'
'Sun, Chun-Yi'
'Su, Zhong-Min'
'Liu, Fu-Chen'
_publ_section_title
;
 Controllable synthesis of isoreticular pillared-layer MOFs: gas
 adsorption, iodine sorption and sensing small molecules
;
_journal_issue                   36
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              14827
_journal_paper_doi               10.1039/C4TA01749H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C18 H12 N6 O5 Zn2'
_chemical_formula_weight         523.08
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.41
_cell_angle_beta                 91.29
_cell_angle_gamma                90.88
_cell_formula_units_Z            4
_cell_length_a                   13.628(5)
_cell_length_b                   13.644(5)
_cell_length_c                   19.080(5)
_cell_measurement_reflns_used    16642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      1.85
_cell_volume                     3344.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7026
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10891
_refine_ls_number_restraints     2322
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                6900
_reflns_number_total             10891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01749h2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235761
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6896(3) -0.0847(3) -0.0818(2) 0.0335(11) Uani 1 1 d U . .
H1A H 0.6990 -0.1481 -0.1187 0.040 Uiso 1 1 calc R . .
C2 C 0.7146(3) 0.0630(3) -0.0047(2) 0.0329(10) Uani 1 1 d U . .
H2A H 0.7452 0.1253 0.0238 0.040 Uiso 1 1 calc R . .
C3 C 0.4662(3) 0.3457(3) 0.0852(2) 0.0318(10) Uani 1 1 d U . .
H3A H 0.4265 0.3519 0.1254 0.038 Uiso 1 1 calc R . .
C4 C 0.5624(3) 0.2865(3) -0.0018(2) 0.0324(10) Uani 1 1 d U . .
H4A H 0.6046 0.2427 -0.0350 0.039 Uiso 1 1 calc R . .
C5 C 0.9348(3) 0.2126(3) -0.0030(2) 0.0333(10) Uani 1 1 d U . .
H5A H 0.8866 0.2262 -0.0336 0.040 Uiso 1 1 calc R . .
C6 C 1.0455(4) 0.2330(4) 0.0777(3) 0.0420(12) Uani 1 1 d U . .
H6A H 1.0923 0.2636 0.1152 0.050 Uiso 1 1 calc R . .
C7 C 0.7828(3) 0.4402(3) 0.0041(3) 0.0346(10) Uani 1 1 d U . .
H7A H 0.7537 0.4088 0.0352 0.042 Uiso 1 1 calc R . .
C8 C 0.8031(3) 0.5091(4) -0.0770(3) 0.0389(12) Uani 1 1 d U . .
H8A H 0.7908 0.5364 -0.1149 0.047 Uiso 1 1 calc R . .
C9 C 0.5526(10) 0.1507(12) 0.2933(7) 0.0678(17) Uani 0.50 1 d PGU A 1
C10 C 0.4985(8) 0.2038(9) 0.3523(6) 0.0725(17) Uani 0.50 1 d PGU A 1
H10A H 0.4542 0.2527 0.3478 0.087 Uiso 0.50 1 calc PR A 1
C11 C 0.5091(7) 0.1855(8) 0.4179(5) 0.0732(16) Uani 0.50 1 d PGU A 1
H11A H 0.4720 0.2218 0.4582 0.088 Uiso 0.50 1 calc PR A 1
C12 C 0.5739(7) 0.1140(9) 0.4244(6) 0.0699(16) Uani 0.50 1 d PGU A 1
C13 C 0.6280(9) 0.0608(11) 0.3654(7) 0.0726(17) Uani 0.50 1 d PGU A 1
H13A H 0.6723 0.0119 0.3699 0.087 Uiso 0.50 1 calc PR A 1
C14 C 0.6174(11) 0.0792(13) 0.2999(7) 0.0703(17) Uani 0.50 1 d PGU A 1
H14A H 0.6545 0.0428 0.2595 0.084 Uiso 0.50 1 calc PR A 1
C15 C 0.5785(7) 0.1607(8) 0.5576(5) 0.0699(16) Uani 0.50 1 d PGU A 1
C16 C 0.5278(9) 0.1395(11) 0.6130(6) 0.0740(17) Uani 0.50 1 d PGU A 1
H16A H 0.4895 0.0789 0.6019 0.089 Uiso 0.50 1 calc PR A 1
C17 C 0.5340(12) 0.2081(12) 0.6850(7) 0.0708(17) Uani 0.50 1 d PGU A 1
H17A H 0.4999 0.1938 0.7223 0.085 Uiso 0.50 1 calc PR A 1
C18 C 0.5909(13) 0.2981(12) 0.7016(7) 0.0662(17) Uani 0.50 1 d PGU A 1
C19 C 0.6416(11) 0.3193(12) 0.6462(7) 0.0709(18) Uani 0.35 1 d PGU A 1
H19A H 0.6799 0.3799 0.6574 0.085 Uiso 0.35 1 calc PR A 1
C20 C 0.6354(8) 0.2507(9) 0.5743(6) 0.0729(16) Uani 0.50 1 d PGU A 1
H20A H 0.6695 0.2650 0.5370 0.087 Uiso 0.50 1 calc PR A 1
C9A C 0.5726(10) 0.1567(11) 0.2918(7) 0.0671(17) Uani 0.50 1 d PGU A 2
C10A C 0.5406(7) 0.2235(9) 0.3581(6) 0.0702(17) Uani 0.50 1 d PGU A 2
H10B H 0.5028 0.2800 0.3586 0.084 Uiso 0.50 1 calc PR A 2
C11A C 0.5644(7) 0.2069(8) 0.4236(5) 0.0703(16) Uani 0.50 1 d PGU A 2
H11B H 0.5427 0.2521 0.4684 0.084 Uiso 0.50 1 calc PR A 2
C12A C 0.6202(7) 0.1235(8) 0.4229(5) 0.0693(16) Uani 0.50 1 d PGU A 2
C13A C 0.6522(10) 0.0566(11) 0.3566(7) 0.0737(16) Uani 0.50 1 d PGU A 2
H13B H 0.6900 0.0002 0.3561 0.088 Uiso 0.50 1 calc PR A 2
C14A C 0.6284(12) 0.0732(13) 0.2910(7) 0.0710(17) Uani 0.50 1 d PGU A 2
H14B H 0.6501 0.0280 0.2462 0.085 Uiso 0.50 1 calc PR A 2
C15A C 0.6244(7) 0.1664(8) 0.5573(5) 0.0690(15) Uani 0.50 1 d PGU A 2
C16A C 0.5593(9) 0.1403(10) 0.6020(6) 0.0707(17) Uani 0.50 1 d PGU A 2
H16B H 0.5228 0.0784 0.5839 0.085 Uiso 0.50 1 calc PR A 2
C17A C 0.5479(12) 0.2049(12) 0.6731(7) 0.0711(17) Uani 0.50 1 d PGU A 2
H17B H 0.5036 0.1871 0.7035 0.085 Uiso 0.50 1 calc PR A 2
C18A C 0.6016(12) 0.2957(11) 0.6997(7) 0.0664(17) Uani 0.50 1 d PGU A 2
C19A C 0.6667(9) 0.3218(9) 0.6550(6) 0.0794(15) Uani 0.65 1 d PGU A 2
H19B H 0.7032 0.3836 0.6731 0.095 Uiso 0.65 1 calc PR A 2
C20A C 0.6781(7) 0.2571(8) 0.5839(5) 0.0760(15) Uani 0.50 1 d PGU A 2
H20B H 0.7224 0.2749 0.5535 0.091 Uiso 0.50 1 calc PR A 2
C21 C 0.5374(5) 0.1683(5) 0.2188(3) 0.0632(13) Uani 1 1 d U . .
C22 C 0.5976(5) 0.3681(5) 0.7793(3) 0.0626(12) Uani 1 1 d U . .
C23 C 1.0448(10) 0.1146(9) 0.2982(6) 0.0868(19) Uani 0.50 1 d PGU B 1
C24 C 0.9770(9) 0.0438(8) 0.3086(6) 0.0907(19) Uani 0.50 1 d PGU B 1
H24A H 0.9569 -0.0143 0.2688 0.109 Uiso 0.50 1 calc PR B 1
C25 C 0.9394(8) 0.0600(8) 0.3786(6) 0.0921(18) Uani 0.50 1 d PGU B 1
H25A H 0.8941 0.0127 0.3856 0.111 Uiso 0.50 1 calc PR B 1
C26 C 0.9696(8) 0.1469(8) 0.4382(5) 0.0949(17) Uani 0.50 1 d PGU B 1
C27 C 1.0373(8) 0.2176(8) 0.4277(5) 0.0943(16) Uani 0.50 1 d PGU B 1
H27A H 1.0575 0.2757 0.4675 0.113 Uiso 0.50 1 calc PR B 1
C28 C 1.0750(9) 0.2015(8) 0.3577(6) 0.0915(19) Uani 0.50 1 d PGU B 1
H28A H 1.1203 0.2488 0.3507 0.110 Uiso 0.50 1 calc PR B 1
C29 C 0.9541(8) 0.2405(8) 0.5713(5) 0.1007(9) Uani 0.50 1 d PGU B 1
C30 C 0.9086(8) 0.3334(8) 0.5861(5) 0.1007(9) Uani 0.50 1 d PGU B 1
H30A H 0.8654 0.3439 0.5510 0.121 Uiso 0.50 1 calc PR B 1
C31 C 0.9265(9) 0.4108(8) 0.6523(6) 0.1007(9) Uani 0.50 1 d PGU B 1
H31A H 0.8955 0.4740 0.6624 0.121 Uiso 0.50 1 calc PR B 1
C32 C 0.9900(9) 0.3953(8) 0.7039(5) 0.1007(9) Uani 0.50 1 d PGU B 1
C33 C 1.0355(9) 0.3024(8) 0.6891(5) 0.1007(9) Uani 0.50 1 d PGU B 1
H33A H 1.0787 0.2919 0.7242 0.121 Uiso 0.50 1 calc PR B 1
C34 C 1.0176(8) 0.2250(8) 0.6229(6) 0.1007(9) Uani 0.50 1 d PGU B 1
H34A H 1.0486 0.1618 0.6128 0.121 Uiso 0.50 1 calc PR B 1
C23A C 1.0390(10) 0.1433(9) 0.2964(6) 0.0849(19) Uani 0.50 1 d PGU B 2
C24A C 0.9653(9) 0.0861(8) 0.3123(6) 0.0908(19) Uani 0.50 1 d PGU B 2
H24B H 0.9481 0.0208 0.2789 0.109 Uiso 0.50 1 calc PR B 2
C25A C 0.9170(8) 0.1246(8) 0.3772(6) 0.0936(17) Uani 0.50 1 d PGU B 2
H25B H 0.8667 0.0856 0.3880 0.112 Uiso 0.50 1 calc PR B 2
C26A C 0.9423(8) 0.2203(9) 0.4261(5) 0.0966(17) Uani 0.50 1 d PGU B 2
C27A C 1.0160(8) 0.2775(8) 0.4102(5) 0.0964(16) Uani 0.50 1 d PGU B 2
H27B H 1.0333 0.3428 0.4436 0.116 Uiso 0.50 1 calc PR B 2
C28A C 1.0644(9) 0.2390(8) 0.3453(6) 0.094(2) Uani 0.50 1 d PGU B 2
H28B H 1.1146 0.2781 0.3344 0.112 Uiso 0.50 1 calc PR B 2
C29A C 0.9310(8) 0.3286(8) 0.5505(5) 0.1019(9) Uani 0.50 1 d PGU B 2
C30A C 0.8838(8) 0.4195(8) 0.5870(5) 0.1019(9) Uani 0.50 1 d PGU B 2
H30B H 0.8381 0.4458 0.5614 0.122 Uiso 0.50 1 calc PR B 2
C31A C 0.9045(9) 0.4713(8) 0.6615(6) 0.1019(9) Uani 0.50 1 d PGU B 2
H31B H 0.8727 0.5325 0.6861 0.122 Uiso 0.50 1 calc PR B 2
C32A C 0.9723(9) 0.4321(9) 0.6994(5) 0.1019(9) Uani 0.50 1 d PGU B 2
C33A C 1.0195(9) 0.3412(8) 0.6629(5) 0.1019(9) Uani 0.50 1 d PGU B 2
H33B H 1.0652 0.3149 0.6885 0.122 Uiso 0.50 1 calc PR B 2
C34A C 0.9988(8) 0.2895(8) 0.5884(5) 0.1019(9) Uani 0.50 1 d PGU B 2
H34B H 1.0306 0.2282 0.5638 0.122 Uiso 0.50 1 calc PR B 2
C35 C 1.0816(6) 0.1011(6) 0.2225(4) 0.0762(14) Uani 1 1 d U . .
C36 C 0.9954(8) 0.4801(7) 0.7819(5) 0.0940(16) Uani 1 1 d U . .
N1 N 0.7614(2) -0.0131(3) -0.05297(19) 0.0291(8) Uani 1 1 d . . .
N2 N 0.6218(3) 0.0426(3) -0.00086(18) 0.0282(8) Uani 1 1 d . A .
N3 N 0.6044(2) -0.0547(3) -0.05177(19) 0.0286(8) Uani 1 1 d . . .
N4 N 0.5185(3) 0.2621(3) 0.05258(19) 0.0284(8) Uani 1 1 d . A .
N5 N 0.5397(2) 0.3783(3) -0.00311(18) 0.0269(8) Uani 1 1 d . . .
N6 N 0.4763(2) 0.4192(3) 0.05460(18) 0.0287(8) Uani 1 1 d . . .
N7 N 0.9875(3) 0.2864(3) 0.0487(2) 0.0344(9) Uani 1 1 d . . .
N8 N 0.9589(3) 0.1191(3) -0.00543(19) 0.0297(9) Uani 1 1 d . . .
N9 N 1.0305(3) 0.1307(3) 0.0481(2) 0.0321(9) Uani 1 1 d . B .
N10 N 0.7330(3) 0.4665(3) -0.0467(2) 0.0330(9) Uani 1 1 d . . .
N11 N 0.8896(3) 0.5079(3) -0.0475(2) 0.0324(9) Uani 1 1 d . . .
N12 N 0.8771(3) 0.4624(3) 0.0068(2) 0.0344(9) Uani 1 1 d . . .
O1 O 0.5838(3) 0.1133(3) 0.1644(2) 0.0598(10) Uani 1 1 d . A .
O2 O 0.4754(4) 0.2282(4) 0.2111(2) 0.0822(14) Uani 1 1 d . A .
O3A O 0.5875(12) 0.0878(17) 0.4887(9) 0.109(3) Uani 0.50 1 d P A 1
O3B O 0.6339(12) 0.0930(17) 0.4862(9) 0.109(3) Uani 0.50 1 d P A 2
O4 O 0.5589(3) 0.3358(3) 0.82742(19) 0.0561(10) Uani 1 1 d . . .
O5 O 0.6366(3) 0.4571(3) 0.7974(2) 0.0670(11) Uani 1 1 d . A .
O6 O 1.0492(3) 0.0189(3) 0.17364(19) 0.0641(11) Uani 1 1 d . B .
O7 O 1.1433(3) 0.1584(3) 0.2063(2) 0.0743(12) Uani 1 1 d . B .
O8 O 0.8878(11) 0.2125(10) 0.4939(5) 0.109(3) Uani 0.42 1 d P B 1
O8A O 0.886(2) 0.3070(16) 0.4821(9) 0.109(3) Uani 0.23 1 d P B 2
O8B O 0.9367(13) 0.1457(11) 0.5089(6) 0.109(3) Uani 0.35 1 d P C 3
O9 O 0.9332(5) 0.5523(4) 0.8027(3) 0.1134(19) Uani 1 1 d . B .
O10 O 1.0534(4) 0.4627(4) 0.8234(3) 0.0979(16) Uani 1 1 d . . .
Zn1 Zn 0.52714(4) 0.12947(4) 0.07489(3) 0.02677(14) Uani 1 1 d . . .
Zn2 Zn 0.58982(4) 0.44493(4) -0.07691(3) 0.02726(14) Uani 1 1 d . . .
Zn3 Zn 0.98185(4) 0.44116(4) 0.07657(3) 0.03122(15) Uani 1 1 d . . .
Zn4 Zn 1.09608(4) 0.01855(4) 0.07753(3) 0.02857(14) Uani 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
N3 C1 N1 112.3(4) . .
N3 C1 H1A 123.9 . .
N1 C1 H1A 123.9 . .
N2 C2 N1 113.7(4) . .
N2 C2 H2A 123.1 . .
N1 C2 H2A 123.1 . .
N6 C3 N4 113.2(4) . .
N6 C3 H3A 123.4 . .
N4 C3 H3A 123.4 . .
N5 C4 N4 112.8(4) . .
N5 C4 H4A 123.6 . .
N4 C4 H4A 123.6 . .
N8 C5 N7 112.1(4) . .
N8 C5 H5A 123.9 . .
N7 C5 H5A 123.9 . .
N7 C6 N9 113.2(4) . .
N7 C6 H6A 123.4 . .
N9 C6 H6A 123.4 . .
N12 C7 N10 113.7(4) . .
N12 C7 H7A 123.1 . .
N10 C7 H7A 123.1 . .
N11 C8 N10 112.6(4) . .
N11 C8 H8A 123.7 . .
N10 C8 H8A 123.7 . .
C10 C9 C14 120.0 . .
C10 C9 C21 119.8(9) . .
C14 C9 C21 120.2(9) . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 O3A 116.0(11) . .
C11 C12 O3A 124.0(10) . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14A 120.0 . .
C9 C14 H14A 120.0 . .
O3A C15 C16 121.8(10) . .
O3A C15 C20 117.4(10) . .
C16 C15 C20 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 C22 121.6(10) . .
C17 C18 C22 118.4(10) . .
C18 C19 C20 120.0 . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
C14A C9A C10A 120.0 . .
C14A C9A C21 119.8(8) . .
C10A C9A C21 119.9(8) . .
C11A C10A C9A 120.0 . .
C11A C10A H10B 120.0 . .
C9A C10A H10B 120.0 . .
C10A C11A C12A 120.0 . .
C10A C11A H11B 120.0 . .
C12A C11A H11B 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A O3B 122.4(10) . .
C13A C12A O3B 116.8(11) . .
C14A C13A C12A 120.0 . .
C14A C13A H13B 120.0 . .
C12A C13A H13B 120.0 . .
C13A C14A C9A 120.0 . .
C13A C14A H14B 120.0 . .
C9A C14A H14B 120.0 . .
C20A C15A C16A 120.0 . .
C20A C15A O3B 124.2(9) . .
C16A C15A O3B 115.8(9) . .
C17A C16A C15A 120.0 . .
C17A C16A H16B 120.0 . .
C15A C16A H16B 120.0 . .
C16A C17A C18A 120.0 . .
C16A C17A H17B 120.0 . .
C18A C17A H17B 120.0 . .
C19A C18A C17A 120.0 . .
C19A C18A C22 116.9(9) . .
C17A C18A C22 123.0(9) . .
C20A C19A C18A 120.0 . .
C20A C19A H19B 120.0 . .
C18A C19A H19B 120.0 . .
C19A C20A C15A 120.0 . .
C19A C20A H20B 120.0 . .
C15A C20A H20B 120.0 . .
O2 C21 O1 120.8(5) . .
O2 C21 C9A 126.5(7) . .
O1 C21 C9A 112.6(8) . .
O2 C21 C9 120.8(8) . .
O1 C21 C9 118.2(8) . .
C9A C21 C9 10.8(10) . .
O5 C22 O4 120.9(5) . .
O5 C22 C18 122.2(8) . .
O4 C22 C18 116.8(8) . .
O5 C22 C18A 119.8(7) . .
O4 C22 C18A 119.2(8) . .
C18 C22 C18A 5.6(13) . .
O5 C22 Zn2 74.0(3) . 1_556
O4 C22 Zn2 47.1(3) . 1_556
C18 C22 Zn2 163.7(7) . 1_556
C18A C22 Zn2 164.4(7) . 1_556
C24 C23 C28 120.0 . .
C24 C23 C35 120.5(8) . .
C28 C23 C35 119.4(8) . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 O8 107.6(8) . .
C25 C26 O8 118.9(8) . .
C26 C27 C28 120.0 . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C23 C28 C27 120.0 . .
C23 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C30 C29 C34 120.0 . .
C30 C29 O8 81.9(8) . .
C34 C29 O8 158.1(8) . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 C36 122.4(8) . .
C31 C32 C36 117.0(8) . .
C32 C33 C34 120.0 . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34A 120.0 . .
C29 C34 H34A 120.0 . .
C24A C23A C28A 120.0 . .
C24A C23A C35 116.9(8) . .
C28A C23A C35 122.8(8) . .
C25A C24A C23A 120.0 . .
C25A C24A H24B 120.0 . .
C23A C24A H24B 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25B 120.0 . .
C26A C25A H25B 120.0 . .
C27A C26A C25A 120.0 . .
C27A C26A O8A 100.1(11) . .
C25A C26A O8A 134.4(12) . .
C26A C27A C28A 120.0 . .
C26A C27A H27B 120.0 . .
C28A C27A H27B 120.0 . .
C23A C28A C27A 120.0 . .
C23A C28A H28B 120.0 . .
C27A C28A H28B 120.0 . .
O8A C29A C30A 98.4(12) . .
O8A C29A C34A 141.6(12) . .
C30A C29A C34A 120.0 . .
C29A C30A C31A 120.0 . .
C29A C30A H30B 120.0 . .
C31A C30A H30B 120.0 . .
C30A C31A C32A 120.0 . .
C30A C31A H31B 120.0 . .
C32A C31A H31B 120.0 . .
C33A C32A C31A 120.0 . .
C33A C32A C36 116.3(8) . .
C31A C32A C36 123.6(8) . .
C34A C33A C32A 120.0 . .
C34A C33A H33B 120.0 . .
C32A C33A H33B 120.0 . .
C33A C34A C29A 120.0 . .
C33A C34A H34B 120.0 . .
C29A C34A H34B 120.0 . .
O7 C35 O6 120.5(6) . .
O7 C35 C23A 116.2(8) . .
O6 C35 C23A 122.7(8) . .
O7 C35 C23 126.3(8) . .
O6 C35 C23 113.0(7) . .
C23A C35 C23 16.0(8) . .
O10 C36 O9 123.0(8) . .
O10 C36 C32A 134.0(10) . .
O9 C36 C32A 103.0(9) . .
O10 C36 C32 113.4(10) . .
O9 C36 C32 122.7(9) . .
C32A C36 C32 22.2(6) . .
O10 C36 Zn3 49.1(4) . 2_766
O9 C36 Zn3 74.0(5) . 2_766
C32A C36 Zn3 174.9(7) . 2_766
C32 C36 Zn3 158.3(7) . 2_766
C2 N1 C1 102.7(4) . .
C2 N1 Zn4 128.3(3) . 2_755
C1 N1 Zn4 129.0(3) . 2_755
C2 N2 N3 105.8(3) . .
C2 N2 Zn1 126.5(3) . .
N3 N2 Zn1 127.2(3) . .
C1 N3 N2 105.5(3) . .
C1 N3 Zn1 129.1(3) . 2_655
N2 N3 Zn1 125.5(3) . 2_655
C3 N4 C4 102.9(3) . .
C3 N4 Zn1 129.5(3) . .
C4 N4 Zn1 127.6(3) . .
C4 N5 N6 106.5(3) . .
C4 N5 Zn2 125.4(3) . .
N6 N5 Zn2 128.1(3) . .
C3 N6 N5 104.6(3) . .
C3 N6 Zn2 130.1(3) . 2_665
N5 N6 Zn2 125.1(2) . 2_665
C6 N7 C5 103.3(4) . .
C6 N7 Zn3 127.4(3) . .
C5 N7 Zn3 129.3(3) . .
C5 N8 N9 106.9(3) . .
C5 N8 Zn4 126.9(3) . 2_755
N9 N8 Zn4 126.2(3) . 2_755
C6 N9 N8 104.5(3) . .
C6 N9 Zn4 127.7(3) . .
N8 N9 Zn4 127.8(3) . .
C7 N10 C8 102.7(4) . .
C7 N10 Zn2 130.0(3) . .
C8 N10 Zn2 127.2(3) . .
C8 N11 N12 106.2(3) . .
C8 N11 Zn3 127.1(3) . 2_765
N12 N11 Zn3 126.7(3) . 2_765
C7 N12 N11 104.8(3) . .
C7 N12 Zn3 128.4(3) . .
N11 N12 Zn3 126.8(3) . .
C21 O1 Zn1 108.4(4) . .
C15 O3A C12 120.8(18) . .
C15A O3B C12A 119.6(18) . .
C22 O4 Zn2 104.8(4) . 1_556
C35 O6 Zn4 107.7(4) . .
C26 O8 C29 97.3(10) . .
C29A O8A C26A 108.2(17) . .
C36 O10 Zn3 104.2(6) . 2_766
O1 Zn1 N4 126.19(15) . .
O1 Zn1 N3 109.17(15) . 2_655
N4 Zn1 N3 108.83(14) . 2_655
O1 Zn1 N2 99.49(16) . .
N4 Zn1 N2 104.36(14) . .
N3 Zn1 N2 106.81(13) 2_655 .
O4 Zn2 N6 118.38(14) 1_554 2_665
O4 Zn2 N10 115.74(16) 1_554 .
N6 Zn2 N10 110.79(14) 2_665 .
O4 Zn2 N5 101.79(15) 1_554 .
N6 Zn2 N5 106.69(13) 2_665 .
N10 Zn2 N5 100.93(14) . .
O4 Zn2 C22 28.08(17) 1_554 1_554
N6 Zn2 C22 106.17(16) 2_665 1_554
N10 Zn2 C22 101.75(18) . 1_554
N5 Zn2 C22 129.65(18) . 1_554
O10 Zn3 N7 124.72(19) 2_766 .
O10 Zn3 N12 104.37(19) 2_766 .
N7 Zn3 N12 103.70(14) . .
O10 Zn3 N11 108.70(17) 2_766 2_765
N7 Zn3 N11 107.54(15) . 2_765
N12 Zn3 N11 106.39(14) . 2_765
O10 Zn3 C36 26.7(3) 2_766 2_766
N7 Zn3 C36 108.0(2) . 2_766
N12 Zn3 C36 131.0(3) . 2_766
N11 Zn3 C36 98.5(2) 2_765 2_766
O6 Zn4 N1 123.17(16) . 2_755
O6 Zn4 N9 109.91(16) . .
N1 Zn4 N9 110.21(14) 2_755 .
O6 Zn4 N8 103.22(16) . 2_755
N1 Zn4 N8 102.56(14) 2_755 2_755
N9 Zn4 N8 105.94(13) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.317(5) .
C1 N1 1.342(5) .
C1 H1A 0.9300 .
C2 N2 1.300(5) .
C2 N1 1.320(5) .
C2 H2A 0.9300 .
C3 N6 1.324(5) .
C3 N4 1.331(5) .
C3 H3A 0.9300 .
C4 N5 1.302(5) .
C4 N4 1.341(5) .
C4 H4A 0.9300 .
C5 N8 1.309(5) .
C5 N7 1.337(5) .
C5 H5A 0.9300 .
C6 N7 1.315(5) .
C6 N9 1.331(5) .
C6 H6A 0.9300 .
C7 N12 1.313(5) .
C7 N10 1.319(5) .
C7 H7A 0.9300 .
C8 N11 1.298(5) .
C8 N10 1.347(5) .
C8 H8A 0.9300 .
C9 C10 1.360(7) .
C9 C14 1.360(7) .
C9 C21 1.529(14) .
C10 C11 1.360(7) .
C10 H10A 0.9300 .
C11 C12 1.360(7) .
C11 H11A 0.9300 .
C12 C13 1.360(7) .
C12 O3A 1.40(2) .
C13 C14 1.360(7) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 O3A 1.37(2) .
C15 C16 1.382(8) .
C15 C20 1.382(8) .
C16 C17 1.381(8) .
C16 H16A 0.9300 .
C17 C18 1.381(8) .
C17 H17A 0.9300 .
C18 C19 1.381(8) .
C18 C22 1.473(14) .
C19 C20 1.382(8) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C9A C14A 1.376(7) .
C9A C10A 1.376(7) .
C9A C21 1.521(14) .
C10A C11A 1.376(7) .
C10A H10B 0.9300 .
C11A C12A 1.376(7) .
C11A H11B 0.9300 .
C12A C13A 1.376(7) .
C12A O3B 1.41(2) .
C13A C14A 1.376(7) .
C13A H13B 0.9300 .
C14A H14B 0.9300 .
C15A C20A 1.365(8) .
C15A C16A 1.365(8) .
C15A O3B 1.40(2) .
C16A C17A 1.365(8) .
C16A H16B 0.9300 .
C17A C18A 1.365(8) .
C17A H17B 0.9300 .
C18A C19A 1.365(8) .
C18A C22 1.516(13) .
C19A C20A 1.365(8) .
C19A H19B 0.9300 .
C20A H20B 0.9300 .
C21 O2 1.224(7) .
C21 O1 1.252(7) .
C22 O5 1.252(7) .
C22 O4 1.264(6) .
C22 Zn2 2.596(6) 1_556
C23 C24 1.390(6) .
C23 C28 1.391(6) .
C23 C35 1.494(12) .
C24 C25 1.391(6) .
C24 H24A 0.9300 .
C25 C26 1.391(6) .
C25 H25A 0.9300 .
C26 C27 1.391(6) .
C26 O8 1.620(16) .
C27 C28 1.391(6) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.365(6) .
C29 C34 1.366(6) .
C29 O8 1.643(14) .
C30 C31 1.366(6) .
C30 H30A 0.9300 .
C31 C32 1.366(6) .
C31 H31A 0.9300 .
C32 C33 1.365(6) .
C32 C36 1.552(12) .
C33 C34 1.366(6) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C23A C24A 1.363(7) .
C23A C28A 1.363(7) .
C23A C35 1.471(12) .
C24A C25A 1.363(7) .
C24A H24B 0.9300 .
C25A C26A 1.363(7) .
C25A H25B 0.9300 .
C26A C27A 1.363(7) .
C26A O8A 1.53(2) .
C27A C28A 1.363(7) .
C27A H27B 0.9300 .
C28A H28B 0.9300 .
C29A O8A 1.37(2) .
C29A C30A 1.381(6) .
C29A C34A 1.381(6) .
C30A C31A 1.381(6) .
C30A H30B 0.9300 .
C31A C32A 1.381(6) .
C31A H31B 0.9300 .
C32A C33A 1.381(6) .
C32A C36 1.513(12) .
C33A C34A 1.381(6) .
C33A H33B 0.9300 .
C34A H34B 0.9300 .
C35 O7 1.250(8) .
C35 O6 1.263(7) .
C36 O10 1.188(10) .
C36 O9 1.275(10) .
C36 Zn3 2.562(8) 2_766
N1 Zn4 2.004(3) 2_755
N2 N3 1.373(4) .
N2 Zn1 2.037(4) .
N3 Zn1 2.014(3) 2_655
N4 Zn1 1.996(3) .
N5 N6 1.385(5) .
N5 Zn2 2.038(3) .
N6 Zn2 1.993(4) 2_665
N7 Zn3 2.001(4) .
N8 N9 1.365(4) .
N8 Zn4 2.043(3) 2_755
N9 Zn4 2.011(4) .
N10 Zn2 2.011(4) .
N11 N12 1.385(4) .
N11 Zn3 2.031(4) 2_765
N12 Zn3 2.019(4) .
O1 Zn1 1.938(3) .
O4 Zn2 1.966(3) 1_556
O6 Zn4 1.954(3) .
O10 Zn3 1.998(5) 2_766
Zn1 N3 2.014(3) 2_655
Zn2 O4 1.966(3) 1_554
Zn2 N6 1.993(4) 2_665
Zn2 C22 2.596(6) 1_554
Zn3 O10 1.998(5) 2_766
Zn3 N11 2.031(4) 2_765
Zn3 C36 2.562(8) 2_766
Zn4 N1 2.004(4) 2_755
Zn4 N8 2.043(3) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 -0.047 0.501 1641 488 ' '
