#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:36:37 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211062.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_7211062
loop_
_publ_author_name
'Zhou, Lian'
'Zhang, Jun'
'Li, Yi-Zhi'
'Du, Hong-Bin'
_publ_section_title
;
 Synthesis and properties of four coordination polymers built from a
 semi-rigid tripod carboxylic acid
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8989
_journal_paper_doi               10.1039/c3ce41186a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C78 H94 N4 O28 Zn3'
_chemical_formula_weight         1726.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                115.514(2)
_cell_angle_beta                 96.834(3)
_cell_angle_gamma                108.036(2)
_cell_formula_units_Z            2
_cell_length_a                   14.692(2)
_cell_length_b                   18.436(3)
_cell_length_c                   19.8419(16)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.33
_cell_volume                     4408.0(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35408
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
 Because of the highly disordered solvent molecules, the PLATON/SQUEEZE
 route was employed to calculate the diffraction contribution from the
 solvent molecules, and thereby to produce a set of solvent-free
 diffraction intensities used for refinement. The unit cell was found
 to contain a void of 1225 A^3 (28.8% of the unit cell volume), holding
 59 electrons. These might correspond with the removal of ~6 H2O
 molecules from the unit cell, i.e. 3 H2O per asymmetric unit. Based
 on the elemental analysis and TG analysis, additional 2 DMF might be
 adsorbed in the sample and were thus included in the final molecular
 formula. Those solvents are included in the reported chemical formula
 and derived values (reported crystal-data formula, formula weight,
 Dx, Mu and F(000)).
;
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         17137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0546
_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)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                12773
_reflns_number_total             17137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41186a.txt
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4407.8(9)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7211062
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
C1 C 0.3604(2) 0.10805(19) 0.21751(18) 0.0442(7) Uani 1 1 d .
C2 C 0.4112(2) 0.20607(19) 0.25449(17) 0.0436(7) Uani 1 1 d .
C3 C 0.4975(2) 0.25102(19) 0.31800(17) 0.0445(7) Uani 1 1 d .
H3 H 0.5219 0.2197 0.3361 0.053 Uiso 1 1 calc R
C4 C 0.5468(2) 0.34066(19) 0.35413(18) 0.0462(8) Uani 1 1 d .
H4 H 0.6044 0.3692 0.3961 0.055 Uiso 1 1 calc R
C5 C 0.5121(2) 0.38916(19) 0.32894(17) 0.0425(7) Uani 1 1 d .
C6 C 0.4265(2) 0.34426(19) 0.26381(17) 0.0423(7) Uani 1 1 d .
H6 H 0.4031 0.3753 0.2448 0.051 Uiso 1 1 calc R
C7 C 0.3772(2) 0.25391(18) 0.22808(17) 0.0431(7) Uani 1 1 d .
H7 H 0.3202 0.2249 0.1855 0.052 Uiso 1 1 calc R
C8 C 0.6514(2) 0.52116(18) 0.41610(17) 0.0412(7) Uani 1 1 d .
H8A H 0.6956 0.4999 0.3881 0.049 Uiso 1 1 calc R
H8B H 0.6509 0.5063 0.4574 0.049 Uiso 1 1 calc R
C9 C 0.6904(2) 0.61917(19) 0.45134(17) 0.0431(7) Uani 1 1 d .
C10 C 0.7170(2) 0.65761(19) 0.40576(17) 0.0420(7) Uani 1 1 d .
C11 C 0.6954(2) 0.59971(19) 0.31927(16) 0.0451(7) Uani 1 1 d .
H11A H 0.6821 0.5406 0.3079 0.068 Uiso 1 1 calc R
H11B H 0.7523 0.6208 0.3031 0.068 Uiso 1 1 calc R
H11C H 0.6380 0.6008 0.2916 0.068 Uiso 1 1 calc R
C12 C 0.7652(2) 0.74908(18) 0.44068(17) 0.0413(7) Uani 1 1 d .
C13 C 0.7988(2) 0.78921(19) 0.39242(18) 0.0441(7) Uani 1 1 d .
H13A H 0.7600 0.7501 0.3379 0.053 Uiso 1 1 calc R
H13B H 0.7913 0.8444 0.4101 0.053 Uiso 1 1 calc R
C14 C 0.7911(2) 0.80140(19) 0.52243(17) 0.0417(7) Uani 1 1 d .
C15 C 0.8505(2) 0.89959(18) 0.56211(18) 0.0450(7) Uani 1 1 d .
H15A H 0.8795 0.9142 0.5264 0.068 Uiso 1 1 calc R
H15B H 0.9028 0.9178 0.6072 0.068 Uiso 1 1 calc R
H15C H 0.8069 0.9291 0.5779 0.068 Uiso 1 1 calc R
C16 C 0.7640(2) 0.76234(19) 0.56800(17) 0.0425(7) Uani 1 1 d .
C17 C 0.8070(2) 0.81748(19) 0.65682(17) 0.0439(7) Uani 1 1 d .
H17A H 0.8048 0.8748 0.6757 0.053 Uiso 1 1 calc R
H17B H 0.7703 0.7883 0.6819 0.053 Uiso 1 1 calc R
C18 C 0.7100(2) 0.67067(19) 0.53236(17) 0.0431(7) Uani 1 1 d .
C19 C 0.6731(2) 0.62859(19) 0.57997(17) 0.0456(7) Uani 1 1 d .
H19A H 0.7220 0.6105 0.5965 0.068 Uiso 1 1 calc R
H19B H 0.6111 0.5783 0.5487 0.068 Uiso 1 1 calc R
H19C H 0.6629 0.6702 0.6250 0.068 Uiso 1 1 calc R
C20 C 0.9593(2) 0.84508(19) 0.74348(17) 0.0440(7) Uani 1 1 d .
C21 C 0.9260(2) 0.87313(19) 0.80961(17) 0.0451(7) Uani 1 1 d .
H21 H 0.8663 0.8809 0.8069 0.054 Uiso 1 1 calc R
C22 C 0.9835(2) 0.88931(19) 0.87953(17) 0.0433(7) Uani 1 1 d .
H22 H 0.9620 0.9086 0.9239 0.052 Uiso 1 1 calc R
C23 C 1.0718(2) 0.87728(19) 0.88432(17) 0.0444(7) Uani 1 1 d .
C24 C 1.1039(2) 0.84921(19) 0.81769(17) 0.0446(7) Uani 1 1 d .
H24 H 1.1630 0.8404 0.8202 0.054 Uiso 1 1 calc R
C25 C 1.0492(2) 0.83445(19) 0.74828(17) 0.0441(7) Uani 1 1 d .
H25 H 1.0722 0.8174 0.7046 0.053 Uiso 1 1 calc R
C26 C 1.1315(2) 0.89088(19) 0.95819(17) 0.0436(7) Uani 1 1 d .
C27 C 0.9517(2) 0.83270(19) 0.35877(17) 0.0431(7) Uani 1 1 d .
C28 C 1.0518(2) 0.84780(19) 0.37321(18) 0.0446(7) Uani 1 1 d .
H28 H 1.0821 0.8391 0.4113 0.054 Uiso 1 1 calc R
C29 C 1.1068(2) 0.87582(19) 0.33111(17) 0.0450(7) Uani 1 1 d .
H29 H 1.1744 0.8862 0.3408 0.054 Uiso 1 1 calc R
C30 C 1.0609(2) 0.88867(19) 0.27360(17) 0.0441(7) Uani 1 1 d .
C31 C 0.9615(2) 0.87475(19) 0.26066(17) 0.0447(7) Uani 1 1 d .
H31 H 0.9314 0.8842 0.2231 0.054 Uiso 1 1 calc R
C32 C 0.9054(2) 0.84670(19) 0.30306(17) 0.0446(7) Uani 1 1 d .
H32 H 0.8382 0.8375 0.2943 0.054 Uiso 1 1 calc R
C33 C 1.1212(2) 0.91847(19) 0.22806(18) 0.0437(7) Uani 1 1 d .
C34 C 0.4510(2) 0.7249(2) 0.31002(17) 0.0447(7) Uani 1 1 d .
C35 C 0.4003(2) 0.68340(19) 0.35313(17) 0.0439(7) Uani 1 1 d .
C36 C 0.3160(2) 0.69645(19) 0.37234(17) 0.0435(7) Uani 1 1 d .
H36 H 0.2926 0.7310 0.3584 0.052 Uiso 1 1 calc R
C37 C 0.2664(2) 0.65812(18) 0.41221(17) 0.0435(7) Uani 1 1 d .
H37 H 0.2095 0.6662 0.4235 0.052 Uiso 1 1 calc R
C38 C 0.3017(2) 0.60836(18) 0.43483(17) 0.0424(7) Uani 1 1 d .
C39 C 0.3870(2) 0.59545(19) 0.41568(18) 0.0444(7) Uani 1 1 d .
H39 H 0.4109 0.5614 0.4300 0.053 Uiso 1 1 calc R
C40 C 0.4352(2) 0.63299(19) 0.37590(17) 0.0437(7) Uani 1 1 d .
H40 H 0.4918 0.6245 0.3642 0.052 Uiso 1 1 calc R
C41 C 0.1688(2) 0.57532(19) 0.49076(18) 0.0438(7) Uani 1 1 d .
H41A H 0.1163 0.5481 0.4423 0.053 Uiso 1 1 calc R
H41B H 0.1793 0.6365 0.5208 0.053 Uiso 1 1 calc R
C42 C 0.1392(2) 0.52948(19) 0.53599(17) 0.0429(7) Uani 1 1 d .
C43 C 0.0921(2) 0.43818(19) 0.49719(17) 0.0425(7) Uani 1 1 d .
C44 C 0.0722(2) 0.38559(19) 0.41054(17) 0.0440(7) Uani 1 1 d .
H44A H 0.0014 0.3587 0.3854 0.066 Uiso 1 1 calc R
H44B H 0.0977 0.3409 0.3991 0.066 Uiso 1 1 calc R
H44C H 0.1048 0.4236 0.3916 0.066 Uiso 1 1 calc R
C45 C 0.0628(2) 0.39437(19) 0.53946(17) 0.0435(7) Uani 1 1 d .
C46 C 0.0171(2) 0.29552(18) 0.49850(18) 0.0430(7) Uani 1 1 d .
H46A H 0.0399 0.2717 0.4530 0.052 Uiso 1 1 calc R
H46B H 0.0365 0.2753 0.5334 0.052 Uiso 1 1 calc R
C47 C 0.0776(2) 0.44274(19) 0.62004(17) 0.0424(7) Uani 1 1 d .
C48 C 0.0392(2) 0.39519(19) 0.66378(17) 0.0447(7) Uani 1 1 d .
H48A H 0.0949 0.3994 0.6981 0.067 Uiso 1 1 calc R
H48B H -0.0019 0.3345 0.6271 0.067 Uiso 1 1 calc R
H48C H 0.0003 0.4216 0.6938 0.067 Uiso 1 1 calc R
C49 C 0.1272(2) 0.53436(19) 0.65911(17) 0.0428(7) Uani 1 1 d .
C50 C 0.1524(2) 0.5857(2) 0.74619(17) 0.0442(7) Uani 1 1 d .
H50A H 0.1479 0.6419 0.7624 0.053 Uiso 1 1 calc R
H50B H 0.1069 0.5537 0.7650 0.053 Uiso 1 1 calc R
C51 C 0.1601(2) 0.57832(19) 0.61844(17) 0.0425(7) Uani 1 1 d .
C52 C 0.2168(2) 0.67655(19) 0.66063(17) 0.0443(7) Uani 1 1 d .
H52A H 0.1704 0.7042 0.6695 0.066 Uiso 1 1 calc R
H52B H 0.2546 0.6929 0.6294 0.066 Uiso 1 1 calc R
H52C H 0.2615 0.6952 0.7098 0.066 Uiso 1 1 calc R
C53 C 0.2909(2) 0.62543(19) 0.85315(17) 0.0450(7) Uani 1 1 d .
C54 C 0.3855(2) 0.62765(19) 0.87476(18) 0.0447(7) Uani 1 1 d .
H54 H 0.4192 0.6116 0.8377 0.054 Uiso 1 1 calc R
C55 C 0.4295(2) 0.65373(19) 0.95148(17) 0.0445(7) Uani 1 1 d .
H55 H 0.4929 0.6550 0.9656 0.053 Uiso 1 1 calc R
C56 C 0.3804(2) 0.67806(19) 1.00795(17) 0.0432(7) Uani 1 1 d .
C57 C 0.2860(2) 0.67602(19) 0.98500(17) 0.0445(7) Uani 1 1 d .
H57 H 0.2519 0.6916 1.0219 0.053 Uiso 1 1 calc R
C58 C 0.2415(2) 0.65153(19) 0.90887(17) 0.0442(7) Uani 1 1 d .
H58 H 0.1793 0.6525 0.8951 0.053 Uiso 1 1 calc R
C59 C 0.4274(2) 0.70651(19) 1.09088(17) 0.0440(7) Uani 1 1 d .
C60 C -0.1480(2) 0.17928(19) 0.43251(17) 0.0444(7) Uani 1 1 d .
C61 C -0.2500(2) 0.15571(19) 0.40317(17) 0.0443(7) Uani 1 1 d .
H61 H -0.2754 0.1987 0.4156 0.053 Uiso 1 1 calc R
C62 C -0.3130(2) 0.06814(18) 0.35555(17) 0.0440(7) Uani 1 1 d .
H62 H -0.3806 0.0525 0.3343 0.053 Uiso 1 1 calc R
C63 C -0.2763(2) 0.00323(19) 0.33910(17) 0.0423(7) Uani 1 1 d .
C64 C -0.1764(2) 0.02740(19) 0.37051(17) 0.0431(7) Uani 1 1 d .
H64 H -0.1519 -0.0159 0.3604 0.052 Uiso 1 1 calc R
C65 C -0.1112(2) 0.11462(18) 0.41682(17) 0.0425(7) Uani 1 1 d .
H65 H -0.0435 0.1298 0.4372 0.051 Uiso 1 1 calc R
C66 C -0.3470(2) -0.09016(19) 0.28794(17) 0.0423(7) Uani 1 1 d .
C67 C 0.4082(2) 0.9663(2) 0.39815(17) 0.0454(7) Uani 1 1 d .
H67 H 0.3837 0.9156 0.4018 0.054 Uiso 1 1 calc R
C68 C 0.4354(2) 1.11751(19) 0.44600(18) 0.0480(8) Uani 1 1 d .
H68A H 0.4964 1.1598 0.4870 0.072 Uiso 1 1 calc R
H68B H 0.3849 1.1408 0.4518 0.072 Uiso 1 1 calc R
H68C H 0.4468 1.1050 0.3963 0.072 Uiso 1 1 calc R
C69 C 0.3646(2) 1.0398(2) 0.51547(18) 0.0480(8) Uani 1 1 d .
H69A H 0.3361 0.9814 0.5078 0.072 Uiso 1 1 calc R
H69B H 0.3142 1.0631 0.5185 0.072 Uiso 1 1 calc R
H69C H 0.4187 1.0765 0.5632 0.072 Uiso 1 1 calc R
C70 C 0.7151(2) 0.6803(2) 0.14119(19) 0.0504(8) Uani 1 1 d .
H70 H 0.7091 0.7177 0.1228 0.061 Uiso 1 1 calc R
C71 C 0.8628(2) 0.6735(2) 0.08939(19) 0.0521(8) Uani 1 1 d .
H71A H 0.9277 0.6898 0.1218 0.078 Uiso 1 1 calc R
H71B H 0.8595 0.7235 0.0869 0.078 Uiso 1 1 calc R
H71C H 0.8517 0.6275 0.0377 0.078 Uiso 1 1 calc R
C72 C 0.7885(2) 0.5793(2) 0.14072(18) 0.0482(8) Uani 1 1 d .
H72A H 0.7863 0.5972 0.1934 0.072 Uiso 1 1 calc R
H72B H 0.8494 0.5715 0.1357 0.072 Uiso 1 1 calc R
H72C H 0.7322 0.5249 0.1056 0.072 Uiso 1 1 calc R
N1 N 0.40212(19) 1.03743(16) 0.45038(14) 0.0464(6) Uani 1 1 d .
N2 N 0.7850(2) 0.64209(17) 0.12294(15) 0.0506(7) Uani 1 1 d .
O1 O 0.44514(15) 0.96303(13) 0.34376(12) 0.0453(5) Uani 1 1 d .
O2 O 0.40423(15) 0.06892(13) 0.23404(12) 0.0451(5) Uani 1 1 d .
O3 O 0.27259(15) 0.07344(13) 0.16993(11) 0.0443(5) Uani 1 1 d .
O4 O 0.55227(15) 0.47902(13) 0.36367(12) 0.0454(5) Uani 1 1 d .
O5 O 1.20184(15) 0.86491(13) 0.95515(12) 0.0467(5) Uani 1 1 d .
O6 O 1.10586(15) 0.92634(13) 1.01938(12) 0.0451(5) Uani 1 1 d .
O7 O 0.90906(15) 0.82522(13) 0.67147(12) 0.0454(5) Uani 1 1 d .
O8 O 1.21147(15) 0.93146(13) 0.24051(12) 0.0444(5) Uani 1 1 d .
O9 O 1.07816(15) 0.93045(13) 0.17614(12) 0.0449(5) Uani 1 1 d .
O10 O 0.90259(14) 0.80337(13) 0.40231(11) 0.0428(5) Uani 1 1 d .
O11 O 0.50643(15) 0.69118(13) 0.27400(12) 0.0450(5) Uani 1 1 d .
O12 O 0.43899(15) 0.78973(13) 0.31285(12) 0.0457(5) Uani 1 1 d .
O13 O 0.26042(14) 0.56911(12) 0.47448(11) 0.0430(5) Uani 1 1 d .
O14 O 0.51030(15) 0.70249(13) 1.10690(12) 0.0450(5) Uani 1 1 d .
O15 O 0.38177(15) 0.73226(13) 1.13988(11) 0.0444(5) Uani 1 1 d .
O16 O 0.25413(15) 0.59811(13) 0.77610(11) 0.0448(5) Uani 1 1 d .
O17 O -0.31596(15) -0.14951(13) 0.28132(11) 0.0446(5) Uani 1 1 d .
O18 O -0.43160(15) -0.10831(13) 0.25065(11) 0.0442(5) Uani 1 1 d .
O19 O -0.09100(14) 0.26704(12) 0.47504(11) 0.0434(5) Uani 1 1 d .
O20 O 0.66221(15) 0.66497(13) 0.18073(12) 0.0461(5) Uani 1 1 d .
O1W O 0.40238(15) 0.90846(13) 0.17870(12) 0.0451(5) Uani 1 1 d .
O2W O 0.27051(15) 0.80747(13) 0.24105(12) 0.0460(5) Uani 1 1 d .
O3W O 0.22063(15) -0.14898(12) 0.07978(12) 0.0423(5) Uani 1 1 d .
Zn1 Zn 0.41790(3) 0.84537(2) 0.24384(2) 0.04288(11) Uani 1 1 d .
Zn2 Zn 0.17969(3) -0.04744(2) 0.12279(2) 0.04306(11) Uani 1 1 d .
Zn3 Zn 0.57526(3) 0.73383(2) 0.21218(2) 0.04290(11) 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'
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'
N N 0.0061 0.0033 '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 C1 O3 126.1(3) . .
O2 C1 C2 119.1(3) . .
O3 C1 C2 114.8(3) . .
C7 C2 C3 118.4(3) . .
C7 C2 C1 123.1(3) . .
C3 C2 C1 118.5(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
O4 C5 C4 125.5(3) . .
O4 C5 C6 115.9(3) . .
C4 C5 C6 118.5(3) . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C2 C7 C6 121.2(3) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
O4 C8 C9 111.2(3) . .
O4 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
O4 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 C18 121.1(3) . .
C10 C9 C8 120.0(3) . .
C18 C9 C8 118.4(3) . .
C9 C10 C12 120.0(3) . .
C9 C10 C11 119.2(3) . .
C12 C10 C11 120.7(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 C14 119.6(3) . .
C10 C12 C13 119.6(3) . .
C14 C12 C13 120.4(3) . .
O10 C13 C12 105.6(3) . .
O10 C13 H13A 110.6 . .
C12 C13 H13A 110.6 . .
O10 C13 H13B 110.6 . .
C12 C13 H13B 110.6 . .
H13A C13 H13B 108.7 . .
C16 C14 C12 120.0(3) . .
C16 C14 C15 119.3(3) . .
C12 C14 C15 120.6(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 C18 120.3(3) . .
C14 C16 C17 119.1(3) . .
C18 C16 C17 119.9(3) . .
O7 C17 C16 104.0(2) . .
O7 C17 H17A 111.0 . .
C16 C17 H17A 111.0 . .
O7 C17 H17B 111.0 . .
C16 C17 H17B 111.0 . .
H17A C17 H17B 109.0 . .
C9 C18 C16 118.6(3) . .
C9 C18 C19 120.5(3) . .
C16 C18 C19 120.9(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O7 C20 C25 115.2(3) . .
O7 C20 C21 124.7(3) . .
C25 C20 C21 120.0(3) . .
C22 C21 C20 119.0(3) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C23 C22 C21 121.2(3) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 119.0(3) . .
C22 C23 C26 121.4(3) . .
C24 C23 C26 119.6(3) . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C20 120.0(3) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
O5 C26 O6 125.1(3) . .
O5 C26 C23 117.9(3) . .
O6 C26 C23 117.0(3) . .
O10 C27 C28 115.8(3) . .
O10 C27 C32 123.2(3) . .
C28 C27 C32 121.1(3) . .
C29 C28 C27 119.8(3) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 119.9(3) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 119.7(3) . .
C31 C30 C33 121.0(3) . .
C29 C30 C33 119.3(3) . .
C30 C31 C32 120.8(3) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C27 C32 C31 118.7(3) . .
C27 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
O8 C33 O9 121.0(3) . .
O8 C33 C30 120.6(3) . .
O9 C33 C30 118.5(3) . .
O8 C33 Zn2 73.72(17) . 1_665
O9 C33 Zn2 47.60(14) . 1_665
C30 C33 Zn2 164.8(2) . 1_665
O12 C34 O11 124.7(3) . .
O12 C34 C35 119.0(3) . .
O11 C34 C35 116.3(3) . .
C40 C35 C36 118.7(3) . .
C40 C35 C34 122.0(3) . .
C36 C35 C34 119.3(3) . .
C35 C36 C37 120.8(3) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 120.2(3) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
O13 C38 C37 125.2(3) . .
O13 C38 C39 115.8(3) . .
C37 C38 C39 119.0(3) . .
C40 C39 C38 120.5(3) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C39 C40 C35 120.8(3) . .
C39 C40 H40 119.6 . .
C35 C40 H40 119.6 . .
O13 C41 C42 108.2(3) . .
O13 C41 H41A 110.1 . .
C42 C41 H41A 110.1 . .
O13 C41 H41B 110.1 . .
C42 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
C43 C42 C51 119.9(3) . .
C43 C42 C41 119.7(3) . .
C51 C42 C41 120.4(3) . .
C42 C43 C45 120.0(3) . .
C42 C43 C44 120.5(3) . .
C45 C43 C44 119.5(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C47 C45 C43 120.1(3) . .
C47 C45 C46 119.7(3) . .
C43 C45 C46 120.2(3) . .
O19 C46 C45 107.5(2) . .
O19 C46 H46A 110.2 . .
C45 C46 H46A 110.2 . .
O19 C46 H46B 110.2 . .
C45 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
C49 C47 C45 119.6(3) . .
C49 C47 C48 120.8(3) . .
C45 C47 C48 119.6(3) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C51 C49 C47 120.8(3) . .
C51 C49 C50 119.2(3) . .
C47 C49 C50 119.9(3) . .
O16 C50 C49 105.6(2) . .
O16 C50 H50A 110.6 . .
C49 C50 H50A 110.6 . .
O16 C50 H50B 110.6 . .
C49 C50 H50B 110.6 . .
H50A C50 H50B 108.7 . .
C49 C51 C42 119.4(3) . .
C49 C51 C52 121.0(3) . .
C42 C51 C52 119.6(3) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O16 C53 C54 115.2(3) . .
O16 C53 C58 124.7(3) . .
C54 C53 C58 120.1(3) . .
C55 C54 C53 119.9(3) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 121.0(3) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C57 C56 C55 118.0(3) . .
C57 C56 C59 120.6(3) . .
C55 C56 C59 121.4(3) . .
C58 C57 C56 121.8(3) . .
C58 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C57 C58 C53 119.1(3) . .
C57 C58 H58 120.5 . .
C53 C58 H58 120.5 . .
O14 C59 O15 124.3(3) . .
O14 C59 C56 117.4(3) . .
O15 C59 C56 118.4(3) . .
O19 C60 C65 124.7(3) . .
O19 C60 C61 115.4(3) . .
C65 C60 C61 119.9(3) . .
C62 C61 C60 119.6(3) . .
C62 C61 H61 120.2 . .
C60 C61 H61 120.2 . .
C61 C62 C63 120.6(3) . .
C61 C62 H62 119.7 . .
C63 C62 H62 119.7 . .
C64 C63 C62 119.0(3) . .
C64 C63 C66 122.2(3) . .
C62 C63 C66 118.8(3) . .
C63 C64 C65 121.6(3) . .
C63 C64 H64 119.2 . .
C65 C64 H64 119.2 . .
C64 C65 C60 119.2(3) . .
C64 C65 H65 120.4 . .
C60 C65 H65 120.4 . .
O18 C66 O17 121.7(3) . .
O18 C66 C63 119.9(3) . .
O17 C66 C63 118.3(3) . .
O1 C67 N1 123.7(3) . .
O1 C67 H67 118.2 . .
N1 C67 H67 118.2 . .
N1 C68 H68A 109.5 . .
N1 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N1 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N1 C69 H69A 109.5 . .
N1 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N1 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O20 C70 N2 121.3(3) . .
O20 C70 H70 119.4 . .
N2 C70 H70 119.4 . .
N2 C71 H71A 109.5 . .
N2 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N2 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N2 C72 H72A 109.5 . .
N2 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N2 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C67 N1 C68 120.7(3) . .
C67 N1 C69 121.7(3) . .
C68 N1 C69 117.5(3) . .
C72 N2 C70 121.5(3) . .
C72 N2 C71 116.8(3) . .
C70 N2 C71 121.5(3) . .
C67 O1 Zn1 123.12(19) . .
C1 O3 Zn2 125.8(2) . .
C5 O4 C8 114.3(2) . .
C26 O6 Zn2 122.2(2) . 1_666
C20 O7 C17 119.2(2) . .
C33 O9 Zn2 103.75(19) . 1_665
C27 O10 C13 118.9(2) . .
C34 O11 Zn3 122.3(2) . .
C34 O12 Zn1 141.8(2) . .
C38 O13 C41 117.9(2) . .
C59 O14 Zn3 120.58(19) . 1_556
C59 O15 Zn1 134.28(19) . 1_556
C53 O16 C50 119.4(2) . .
C66 O17 Zn3 109.78(18) . 1_445
C66 O18 Zn1 144.2(2) . 1_445
C60 O19 C46 117.7(2) . .
C70 O20 Zn3 117.2(2) . .
O2W Zn1 O15 89.97(8) . 1_554
O2W Zn1 O18 176.50(8) . 1_665
O15 Zn1 O18 93.14(8) 1_554 1_665
O2W Zn1 O12 88.76(9) . .
O15 Zn1 O12 94.52(8) 1_554 .
O18 Zn1 O12 92.59(8) 1_665 .
O2W Zn1 O1 87.17(8) . .
O15 Zn1 O1 174.51(9) 1_554 .
O18 Zn1 O1 89.59(8) 1_665 .
O12 Zn1 O1 90.11(8) . .
O2W Zn1 O1W 92.83(8) . .
O15 Zn1 O1W 88.16(8) 1_554 .
O18 Zn1 O1W 85.68(8) 1_665 .
O12 Zn1 O1W 176.90(8) . .
O1 Zn1 O1W 87.30(8) . .
O3 Zn2 O9 115.07(8) . 1_445
O3 Zn2 O6 103.74(9) . 1_444
O9 Zn2 O6 106.16(9) 1_445 1_444
O3 Zn2 O3W 123.30(8) . .
O9 Zn2 O3W 109.93(9) 1_445 .
O6 Zn2 O3W 94.77(8) 1_444 .
O3 Zn2 C33 110.56(9) . 1_445
O9 Zn2 C33 28.65(9) 1_445 1_445
O6 Zn2 C33 132.30(9) 1_444 1_445
O3W Zn2 C33 93.16(9) . 1_445
O14 Zn3 O11 123.36(9) 1_554 .
O14 Zn3 O17 119.60(9) 1_554 1_665
O11 Zn3 O17 109.90(8) . 1_665
O14 Zn3 O20 95.53(9) 1_554 .
O11 Zn3 O20 103.85(9) . .
O17 Zn3 O20 97.59(9) 1_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.218(4) .
C1 O3 1.282(4) .
C1 C2 1.501(4) .
C2 C7 1.382(4) .
C2 C3 1.397(4) .
C3 C4 1.373(4) .
C3 H3 0.9300 .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 O4 1.372(3) .
C5 C6 1.409(4) .
C6 C7 1.384(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.432(3) .
C8 C9 1.502(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.392(4) .
C9 C18 1.405(4) .
C10 C12 1.401(4) .
C10 C11 1.506(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C14 1.409(4) .
C12 C13 1.485(4) .
C13 O10 1.438(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C16 1.401(4) .
C14 C15 1.513(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.412(4) .
C16 C17 1.527(4) .
C17 O7 1.442(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.510(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O7 1.360(4) .
C20 C25 1.392(4) .
C20 C21 1.397(4) .
C21 C22 1.391(4) .
C21 H21 0.9300 .
C22 C23 1.383(4) .
C22 H22 0.9300 .
C23 C24 1.396(4) .
C23 C26 1.490(4) .
C24 C25 1.377(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O5 1.264(4) .
C26 O6 1.273(4) .
C27 O10 1.367(4) .
C27 C28 1.378(4) .
C27 C32 1.388(4) .
C28 C29 1.375(4) .
C28 H28 0.9300 .
C29 C30 1.401(5) .
C29 H29 0.9300 .
C30 C31 1.373(4) .
C30 C33 1.490(4) .
C31 C32 1.389(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O8 1.245(4) .
C33 O9 1.280(4) .
C33 Zn2 2.592(3) 1_665
C34 O12 1.240(4) .
C34 O11 1.276(4) .
C34 C35 1.496(5) .
C35 C40 1.390(4) .
C35 C36 1.398(4) .
C36 C37 1.398(4) .
C36 H36 0.9300 .
C37 C38 1.381(4) .
C37 H37 0.9300 .
C38 O13 1.357(4) .
C38 C39 1.411(4) .
C39 C40 1.380(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O13 1.447(4) .
C41 C42 1.493(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.393(4) .
C42 C51 1.422(4) .
C43 C45 1.413(5) .
C43 C44 1.500(4) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C47 1.402(4) .
C45 C46 1.506(4) .
C46 O19 1.453(3) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C49 1.400(4) .
C47 C48 1.519(4) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C51 1.398(4) .
C49 C50 1.497(4) .
C50 O16 1.449(4) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.506(4) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 O16 1.362(4) .
C53 C54 1.387(4) .
C53 C58 1.390(4) .
C54 C55 1.382(4) .
C54 H54 0.9300 .
C55 C56 1.392(4) .
C55 H55 0.9300 .
C56 C57 1.390(4) .
C56 C59 1.490(4) .
C57 C58 1.381(4) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 O14 1.255(4) .
C59 O15 1.255(4) .
C60 O19 1.359(3) .
C60 C65 1.389(4) .
C60 C61 1.394(4) .
C61 C62 1.382(4) .
C61 H61 0.9300 .
C62 C63 1.390(4) .
C62 H62 0.9300 .
C63 C64 1.372(4) .
C63 C66 1.486(4) .
C64 C65 1.382(4) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 O18 1.230(4) .
C66 O17 1.274(4) .
C67 O1 1.251(4) .
C67 N1 1.313(4) .
C67 H67 0.9300 .
C68 N1 1.449(4) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 N1 1.452(4) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 O20 1.224(4) .
C70 N2 1.413(4) .
C70 H70 0.9300 .
C71 N2 1.479(4) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 N2 1.361(4) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
O1 Zn1 2.089(2) .
O3 Zn2 1.9290(19) .
O6 Zn2 1.978(2) 1_666
O9 Zn2 1.971(2) 1_665
O11 Zn3 1.944(2) .
O12 Zn1 2.081(2) .
O14 Zn3 1.937(2) 1_556
O15 Zn1 2.0575(19) 1_556
O17 Zn3 1.9672(19) 1_445
O18 Zn1 2.073(2) 1_445
O20 Zn3 2.036(2) .
O1W Zn1 2.113(2) .
O2W Zn1 2.045(2) .
O3W Zn2 2.009(2) .
Zn1 O15 2.0576(19) 1_554
Zn1 O18 2.073(2) 1_665
Zn2 O9 1.970(2) 1_445
Zn2 O6 1.978(2) 1_444
Zn2 C33 2.592(3) 1_445
Zn3 O14 1.937(2) 1_554
Zn3 O17 1.9672(19) 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2 C1 C2 C7 166.4(3) .
O3 C1 C2 C7 -13.3(4) .
O2 C1 C2 C3 -12.9(4) .
O3 C1 C2 C3 167.5(3) .
C7 C2 C3 C4 0.9(5) .
C1 C2 C3 C4 -179.9(3) .
C2 C3 C4 C5 0.4(5) .
C3 C4 C5 O4 176.0(3) .
C3 C4 C5 C6 -1.8(5) .
O4 C5 C6 C7 -175.9(3) .
C4 C5 C6 C7 2.0(5) .
C3 C2 C7 C6 -0.6(5) .
C1 C2 C7 C6 -179.8(3) .
C5 C6 C7 C2 -0.9(5) .
O4 C8 C9 C10 -71.8(4) .
O4 C8 C9 C18 115.4(3) .
C18 C9 C10 C12 0.7(5) .
C8 C9 C10 C12 -171.8(3) .
C18 C9 C10 C11 179.5(3) .
C8 C9 C10 C11 6.9(4) .
C9 C10 C12 C14 3.2(5) .
C11 C10 C12 C14 -175.5(3) .
C9 C10 C12 C13 176.3(3) .
C11 C10 C12 C13 -2.4(5) .
C10 C12 C13 O10 -95.8(3) .
C14 C12 C13 O10 77.2(3) .
C10 C12 C14 C16 -3.3(5) .
C13 C12 C14 C16 -176.4(3) .
C10 C12 C14 C15 175.1(3) .
C13 C12 C14 C15 2.0(5) .
C12 C14 C16 C18 -0.6(5) .
C15 C14 C16 C18 -179.0(3) .
C12 C14 C16 C17 170.1(3) .
C15 C14 C16 C17 -8.3(4) .
C14 C16 C17 O7 -75.2(3) .
C18 C16 C17 O7 95.4(3) .
C10 C9 C18 C16 -4.6(5) .
C8 C9 C18 C16 168.1(3) .
C10 C9 C18 C19 175.0(3) .
C8 C9 C18 C19 -12.4(4) .
C14 C16 C18 C9 4.5(5) .
C17 C16 C18 C9 -166.1(3) .
C14 C16 C18 C19 -175.1(3) .
C17 C16 C18 C19 14.3(5) .
O7 C20 C21 C22 178.4(3) .
C25 C20 C21 C22 -0.6(5) .
C20 C21 C22 C23 -0.6(5) .
C21 C22 C23 C24 0.6(5) .
C21 C22 C23 C26 -177.4(3) .
C22 C23 C24 C25 0.6(5) .
C26 C23 C24 C25 178.7(3) .
C23 C24 C25 C20 -1.9(5) .
O7 C20 C25 C24 -177.3(3) .
C21 C20 C25 C24 1.8(5) .
C22 C23 C26 O5 168.5(3) .
C24 C23 C26 O5 -9.5(4) .
C22 C23 C26 O6 -10.1(4) .
C24 C23 C26 O6 171.9(3) .
O10 C27 C28 C29 178.8(3) .
C32 C27 C28 C29 -1.1(4) .
C27 C28 C29 C30 -0.2(4) .
C28 C29 C30 C31 1.2(4) .
C28 C29 C30 C33 -179.6(3) .
C29 C30 C31 C32 -1.0(4) .
C33 C30 C31 C32 179.8(3) .
O10 C27 C32 C31 -178.6(3) .
C28 C27 C32 C31 1.2(4) .
C30 C31 C32 C27 -0.2(4) .
C31 C30 C33 O8 179.5(3) .
C29 C30 C33 O8 0.4(4) .
C31 C30 C33 O9 -0.4(4) .
C29 C30 C33 O9 -179.5(3) .
C31 C30 C33 Zn2 -22.1(10) 1_665
C29 C30 C33 Zn2 158.7(7) 1_665
O12 C34 C35 C40 -157.1(3) .
O11 C34 C35 C40 21.3(4) .
O12 C34 C35 C36 22.0(4) .
O11 C34 C35 C36 -159.7(3) .
C40 C35 C36 C37 -1.3(4) .
C34 C35 C36 C37 179.6(3) .
C35 C36 C37 C38 1.5(4) .
C36 C37 C38 O13 179.2(3) .
C36 C37 C38 C39 -1.3(4) .
O13 C38 C39 C40 -179.5(2) .
C37 C38 C39 C40 0.9(4) .
C38 C39 C40 C35 -0.7(4) .
C36 C35 C40 C39 0.9(4) .
C34 C35 C40 C39 180.0(3) .
O13 C41 C42 C43 -78.7(3) .
O13 C41 C42 C51 100.3(3) .
C51 C42 C43 C45 1.7(5) .
C41 C42 C43 C45 -179.3(3) .
C51 C42 C43 C44 -178.3(3) .
C41 C42 C43 C44 0.8(4) .
C42 C43 C45 C47 2.3(5) .
C44 C43 C45 C47 -177.7(3) .
C42 C43 C45 C46 -176.6(3) .
C44 C43 C45 C46 3.4(4) .
C47 C45 C46 O19 87.6(3) .
C43 C45 C46 O19 -93.5(3) .
C43 C45 C47 C49 -3.9(5) .
C46 C45 C47 C49 175.0(3) .
C43 C45 C47 C48 175.7(3) .
C46 C45 C47 C48 -5.4(4) .
C45 C47 C49 C51 1.4(5) .
C48 C47 C49 C51 -178.1(3) .
C45 C47 C49 C50 -173.9(3) .
C48 C47 C49 C50 6.5(5) .
C51 C49 C50 O16 -81.0(3) .
C47 C49 C50 O16 94.4(3) .
C47 C49 C51 C42 2.6(5) .
C50 C49 C51 C42 178.0(3) .
C47 C49 C51 C52 -177.7(3) .
C50 C49 C51 C52 -2.3(5) .
C43 C42 C51 C49 -4.1(5) .
C41 C42 C51 C49 176.9(3) .
C43 C42 C51 C52 176.1(3) .
C41 C42 C51 C52 -2.9(4) .
O16 C53 C54 C55 -179.5(3) .
C58 C53 C54 C55 1.7(5) .
C53 C54 C55 C56 0.0(5) .
C54 C55 C56 C57 -0.5(5) .
C54 C55 C56 C59 -179.8(3) .
C55 C56 C57 C58 -0.6(5) .
C59 C56 C57 C58 178.7(3) .
C56 C57 C58 C53 2.2(5) .
O16 C53 C58 C57 178.6(3) .
C54 C53 C58 C57 -2.7(5) .
C57 C56 C59 O14 176.4(3) .
C55 C56 C59 O14 -4.3(4) .
C57 C56 C59 O15 -3.2(4) .
C55 C56 C59 O15 176.1(3) .
O19 C60 C61 C62 176.4(3) .
C65 C60 C61 C62 -3.1(5) .
C60 C61 C62 C63 2.5(5) .
C61 C62 C63 C64 -0.4(5) .
C61 C62 C63 C66 179.7(3) .
C62 C63 C64 C65 -1.2(5) .
C66 C63 C64 C65 178.8(3) .
C63 C64 C65 C60 0.6(5) .
O19 C60 C65 C64 -177.8(3) .
C61 C60 C65 C64 1.5(5) .
C64 C63 C66 O18 -167.8(3) .
C62 C63 C66 O18 12.2(4) .
C64 C63 C66 O17 9.0(5) .
C62 C63 C66 O17 -171.0(3) .
O1 C67 N1 C68 2.4(5) .
O1 C67 N1 C69 -175.9(3) .
O20 C70 N2 C72 7.6(4) .
O20 C70 N2 C71 -167.4(3) .
N1 C67 O1 Zn1 -161.4(2) .
O2 C1 O3 Zn2 8.9(5) .
C2 C1 O3 Zn2 -171.49(19) .
C4 C5 O4 C8 17.0(4) .
C6 C5 O4 C8 -165.2(3) .
C9 C8 O4 C5 179.6(2) .
O5 C26 O6 Zn2 3.5(4) 1_666
C23 C26 O6 Zn2 -177.98(19) 1_666
C25 C20 O7 C17 168.0(3) .
C21 C20 O7 C17 -11.1(4) .
C16 C17 O7 C20 -158.9(2) .
O8 C33 O9 Zn2 7.7(3) 1_665
C30 C33 O9 Zn2 -172.4(2) 1_665
C28 C27 O10 C13 177.8(2) .
C32 C27 O10 C13 -2.4(4) .
C12 C13 O10 C27 174.1(2) .
O12 C34 O11 Zn3 -3.6(4) .
C35 C34 O11 Zn3 178.11(18) .
O11 C34 O12 Zn1 41.4(5) .
C35 C34 O12 Zn1 -140.4(3) .
C37 C38 O13 C41 3.7(4) .
C39 C38 O13 C41 -175.8(2) .
C42 C41 O13 C38 -178.7(2) .
O15 C59 O14 Zn3 1.8(4) 1_556
C56 C59 O14 Zn3 -177.70(19) 1_556
O14 C59 O15 Zn1 56.2(5) 1_556
C56 C59 O15 Zn1 -124.3(3) 1_556
C54 C53 O16 C50 174.4(3) .
C58 C53 O16 C50 -6.9(4) .
C49 C50 O16 C53 -165.5(2) .
O18 C66 O17 Zn3 -4.3(4) 1_445
C63 C66 O17 Zn3 179.0(2) 1_445
O17 C66 O18 Zn1 76.7(4) 1_445
C63 C66 O18 Zn1 -106.6(4) 1_445
C65 C60 O19 C46 7.1(4) .
C61 C60 O19 C46 -172.2(3) .
C45 C46 O19 C60 176.1(3) .
N2 C70 O20 Zn3 173.8(2) .
C34 O12 Zn1 O2W 105.2(3) .
C34 O12 Zn1 O15 15.3(3) 1_554
C34 O12 Zn1 O18 -78.1(3) 1_665
C34 O12 Zn1 O1 -167.7(3) .
C34 O12 Zn1 O1W -134.1(14) .
C67 O1 Zn1 O2W 44.5(2) .
C67 O1 Zn1 O15 103.2(9) 1_554
C67 O1 Zn1 O18 -136.9(2) 1_665
C67 O1 Zn1 O12 -44.3(2) .
C67 O1 Zn1 O1W 137.4(2) .
C1 O3 Zn2 O9 96.9(2) 1_445
C1 O3 Zn2 O6 -147.6(2) 1_444
C1 O3 Zn2 O3W -42.4(3) .
C1 O3 Zn2 C33 66.1(3) 1_445
C34 O11 Zn3 O14 -79.9(2) 1_554
C34 O11 Zn3 O17 70.2(2) 1_665
C34 O11 Zn3 O20 173.7(2) .
C70 O20 Zn3 O14 54.3(2) 1_554
C70 O20 Zn3 O11 -179.3(2) .
C70 O20 Zn3 O17 -66.6(2) 1_665
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 0.160 0.362 0.000 1212 59 ' '
2 0.042 0.990 0.521 7 0 ' '
3 0.952 0.012 0.476 6 0 ' '
