#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:18:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179889 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/85/7018520.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_7018520
loop_
_publ_author_name
'Hauptvogel, Ines Maria'
'Bon, Volodymyr'
'Grünker, Ronny'
'Baburin, Igor A.'
'Senkovska, Irena'
'Mueller, Uwe'
'Kaskel, Stefan'
_publ_section_title
;
 A family of 2D and 3D coordination polymers involving a trigonal tritopic
 linker.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4172
_journal_page_last               4179
_journal_paper_doi               10.1039/c2dt12072k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C273 H195 N4 O52 Zn10'
_chemical_formula_weight         5017.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.934(5)
_cell_length_b                   41.860(8)
_cell_length_c                   45.532(9)
_cell_measurement_temperature    293(2)
_cell_volume                     45617(16)
_computing_cell_refinement       'mosflm 1.0.5 (Leslie, 1992)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'scala (Howell, (1992)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'BESSY BL MX-14.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            132373
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10308
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1534
_refine_ls_number_reflns         32809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                24219
_reflns_number_total             32809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12072k.txt
_cod_data_source_block           DUT-43
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7018520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.821240(19) 0.136802(9) 0.892340(9) 0.03890(15) Uani 1 1 d .
Zn2 Zn 0.997203(17) 0.142808(10) 1.212464(9) 0.03621(15) Uani 1 1 d .
Zn3 Zn 0.81837(2) 0.132178(11) 0.818918(10) 0.04606(16) Uani 1 1 d .
Zn4 Zn 0.12598(3) 0.636644(13) 0.415638(18) 0.0810(2) Uani 1 1 d .
Zn5 Zn 0.11707(6) 0.63695(2) 0.48558(3) 0.1453(5) Uani 1 1 d .
N1 N 0.4796(3) 0.29930(18) 0.04278(16) 0.129(2) Uani 1 1 d .
N2 N 0.2225(4) 0.2025(2) 0.35783(18) 0.153(3) Uani 1 1 d .
O1 O 0.81221(15) 0.14406(7) 0.93536(6) 0.0605(8) Uani 1 1 d .
O2 O 0.89767(18) 0.12578(11) 0.92730(8) 0.0937(13) Uani 1 1 d .
O3 O 0.91459(19) 0.12898(12) 1.17832(8) 0.1033(15) Uani 1 1 d .
O4 O 0.99823(14) 0.14602(7) 1.16967(6) 0.0557(7) Uani 1 1 d .
O5 O 1.07048(11) 0.16164(7) 1.22326(6) 0.0500(7) Uani 1 1 d .
O6 O 1.00190(16) 0.09852(7) 1.22547(7) 0.0733(10) Uani 1 1 d .
O7 O 0.94399(12) 0.17285(7) 1.22939(6) 0.0553(7) Uani 1 1 d .
O8 O 0.87252(13) 0.16722(7) 0.87412(7) 0.0566(8) Uani 1 1 d .
O9 O 0.88646(12) 0.15675(7) 0.82656(7) 0.0573(8) Uani 1 1 d .
O10 O 0.75741(14) 0.15890(9) 0.82955(7) 0.0757(10) Uani 1 1 d .
O11 O 0.74804(12) 0.15337(7) 0.87788(7) 0.0552(7) Uani 1 1 d .
O12 O 0.8347(2) 0.09104(8) 0.83470(10) 0.1064(16) Uani 1 1 d .
O13 O 0.81753(15) 0.09098(7) 0.88212(8) 0.0702(9) Uani 1 1 d .
O14 O 0.81851(18) 0.12801(9) 0.77443(8) 0.0867(11) Uani 1 1 d .
O15 O 0.1414(3) 0.59283(10) 0.42492(14) 0.144(2) Uani 1 1 d .
O16 O 0.1454(3) 0.59488(12) 0.47162(16) 0.174(3) Uani 1 1 d .
O17 O 0.18496(12) 0.63142(6) 0.50202(6) 0.0507(7) Uani 1 1 d .
O18 O 0.1095(5) 0.6417(2) 0.5211(3) 0.318(8) Uani 1 1 d .
O19 O 0.0692(5) 0.6095(2) 0.4987(5) 0.482(14) Uani 1 1 d .
O20 O 0.5472(2) 0.15008(13) 0.46523(14) 0.1295(19) Uani 1 1 d .
O21 O 0.56081(19) 0.16263(12) 0.41724(12) 0.1106(16) Uani 1 1 d .
O22 O -0.3239(2) 0.16997(11) 0.47375(10) 0.1046(14) Uani 1 1 d .
O23 O -0.30806(16) 0.16208(8) 0.42643(8) 0.0754(10) Uani 1 1 d .
O24 O 0.13945(19) 0.63396(10) 0.37190(11) 0.1024(14) Uani 1 1 d .
O25 O 0.4202(5) 0.3400(3) 0.0576(3) 0.261(6) Uani 1 1 d .
O26 O 0.2692(5) 0.1594(3) 0.3379(4) 0.336(8) Uani 1 1 d .
C1 C 0.8591(3) 0.13572(11) 0.94431(11) 0.0658(14) Uani 1 1 d .
C2 C 0.8719(2) 0.13783(11) 0.97687(9) 0.0624(13) Uani 1 1 d .
C3 C 0.8341(3) 0.14907(14) 0.99657(11) 0.0791(15) Uani 1 1 d .
H3 H 0.7996 0.1563 0.9899 0.095 Uiso 1 1 calc R
C4 C 0.8459(2) 0.14995(14) 1.02626(11) 0.0792(16) Uani 1 1 d .
H4 H 0.8186 0.1570 1.0393 0.095 Uiso 1 1 calc R
C5 C 0.8969(2) 0.14067(12) 1.03692(10) 0.0689(14) Uani 1 1 d .
C6 C 0.9343(3) 0.12881(15) 1.01709(11) 0.0838(17) Uani 1 1 d .
H6 H 0.9689 0.1218 1.0238 0.101 Uiso 1 1 calc R
C7 C 0.9223(3) 0.12678(15) 0.98730(11) 0.0810(16) Uani 1 1 d .
H7 H 0.9483 0.1180 0.9745 0.097 Uiso 1 1 calc R
C8 C 0.9113(2) 0.14061(12) 1.06860(11) 0.0715(14) Uani 1 1 d .
C9 C 0.9611(2) 0.15189(14) 1.07891(10) 0.0742(15) Uani 1 1 d .
H9 H 0.9874 0.1599 1.0658 0.089 Uiso 1 1 calc R
C10 C 0.9730(2) 0.15160(13) 1.10863(10) 0.0710(14) Uani 1 1 d .
H10 H 1.0071 0.1597 1.1150 0.085 Uiso 1 1 calc R
C11 C 0.9358(2) 0.13965(11) 1.12935(10) 0.0613(12) Uani 1 1 d .
C12 C 0.9488(2) 0.13786(11) 1.16140(10) 0.0636(13) Uani 1 1 d .
C13 C 1.08370(17) 0.17405(9) 1.24725(8) 0.0430(9) Uani 1 1 d .
C14 C 1.13762(17) 0.19231(9) 1.24831(9) 0.0466(9) Uani 1 1 d .
C15 C 1.1535(2) 0.20802(13) 1.27392(10) 0.0642(13) Uani 1 1 d .
H15 H 1.1305 0.2072 1.2903 0.077 Uiso 1 1 calc R
C16 C 1.2027(2) 0.22462(12) 1.27508(10) 0.0664(14) Uani 1 1 d .
H16 H 1.2121 0.2353 1.2923 0.080 Uiso 1 1 calc R
C17 C 1.23919(18) 0.22596(10) 1.25117(10) 0.0529(10) Uani 1 1 d .
C18 C 1.2225(2) 0.20919(13) 1.22590(10) 0.0688(14) Uani 1 1 d .
H18 H 1.2460 0.2088 1.2096 0.083 Uiso 1 1 calc R
C19 C 1.17298(19) 0.19367(11) 1.22479(9) 0.0576(12) Uani 1 1 d .
H19 H 1.1626 0.1836 1.2074 0.069 Uiso 1 1 calc R
C20 C 1.29308(18) 0.24320(9) 1.25189(10) 0.0509(10) Uani 1 1 d .
C21 C 1.29987(18) 0.27090(11) 1.26820(11) 0.0619(12) Uani 1 1 d .
H21 H 1.2701 0.2786 1.2792 0.074 Uiso 1 1 calc R
C22 C 1.34978(19) 0.28731(10) 1.26841(11) 0.0584(12) Uani 1 1 d .
H22 H 1.3530 0.3059 1.2795 0.070 Uiso 1 1 calc R
C23 C 1.39593(16) 0.27645(9) 1.25217(9) 0.0435(9) Uani 1 1 d .
C24 C 1.38830(19) 0.24862(10) 1.23584(12) 0.0633(13) Uani 1 1 d .
H24 H 1.4176 0.2408 1.2246 0.076 Uiso 1 1 calc R
C25 C 1.33861(19) 0.23265(11) 1.23605(12) 0.0696(15) Uani 1 1 d .
H25 H 1.3353 0.2140 1.2251 0.084 Uiso 1 1 calc R
C26 C 1.44981(16) 0.29408(8) 1.25143(8) 0.0408(9) Uani 1 1 d .
C27 C 1.44949(17) 0.32751(9) 1.25159(8) 0.0445(9) Uani 1 1 d .
H27 H 1.4158 0.3385 1.2528 0.053 Uiso 1 1 calc R
C28 C 1.5000 0.34439(11) 1.2500 0.0438(13) Uani 1 2 d S
C29 C 1.5000 0.37971(12) 1.2500 0.0442(13) Uani 1 2 d S
C30 C 1.53415(19) 0.39671(9) 1.23136(11) 0.0581(12) Uani 1 1 d .
H30 H 1.5572 0.3858 1.2184 0.070 Uiso 1 1 calc R
C31 C 1.5347(2) 0.42979(10) 1.23156(11) 0.0660(14) Uani 1 1 d .
H31 H 1.5589 0.4406 1.2191 0.079 Uiso 1 1 calc R
C32 C 1.5000 0.44716(14) 1.2500 0.0650(18) Uani 1 2 d S
C33 C 1.5000 0.48213(14) 1.2500 0.0643(18) Uani 1 2 d S
C34 C 1.5075(3) 0.50006(11) 1.22418(11) 0.0811(17) Uani 1 1 d .
H34 H 1.5120 0.4894 1.2064 0.097 Uiso 1 1 calc R
C35 C 1.5083(3) 0.53223(10) 1.22439(11) 0.0762(16) Uani 1 1 d .
H35 H 1.5147 0.5431 1.2069 0.091 Uiso 1 1 calc R
C36 C 1.5000 0.54976(14) 1.2500 0.0613(17) Uani 1 2 d S
C37 C 1.5000 0.27829(12) 1.2500 0.0477(14) Uani 1 2 d S
H37 H 1.5000 0.2561 1.2500 0.057 Uiso 1 2 calc SR
C38 C 1.0000 0.08532(13) 1.2500 0.0518(15) Uani 1 2 d S
C39 C 0.8850(3) 0.12853(14) 1.11892(11) 0.0807(16) Uani 1 1 d .
H39 H 0.8592 0.1205 1.1322 0.097 Uiso 1 1 calc R
C40 C 0.8716(3) 0.12890(14) 1.08978(10) 0.0802(16) Uani 1 1 d .
H40 H 0.8368 0.1216 1.0836 0.096 Uiso 1 1 calc R
C41 C 0.89971(18) 0.16945(9) 0.85056(9) 0.0491(10) Uani 1 1 d .
C42 C 0.73110(18) 0.16260(9) 0.85357(9) 0.0492(10) Uani 1 1 d .
C43 C 0.67681(18) 0.18037(10) 0.85218(9) 0.0507(10) Uani 1 1 d .
C44 C 0.6449(2) 0.18446(12) 0.87713(10) 0.0668(13) Uani 1 1 d .
H44 H 0.6576 0.1763 0.8949 0.080 Uiso 1 1 calc R
C45 C 0.5958(2) 0.20006(13) 0.87614(10) 0.0666(13) Uani 1 1 d .
H45 H 0.5749 0.2019 0.8932 0.080 Uiso 1 1 calc R
C46 C 0.5749(2) 0.21386(10) 0.84984(10) 0.0569(11) Uani 1 1 d .
C47 C 0.6086(2) 0.20999(12) 0.82490(10) 0.0669(13) Uani 1 1 d .
H47 H 0.5975 0.2192 0.8072 0.080 Uiso 1 1 calc R
C48 C 0.6576(2) 0.19286(12) 0.82600(10) 0.0661(13) Uani 1 1 d .
H48 H 0.6781 0.1897 0.8089 0.079 Uiso 1 1 calc R
C49 C 0.52162(19) 0.23172(10) 0.84939(10) 0.0551(11) Uani 1 1 d .
C50 C 0.4766(2) 0.22241(10) 0.86662(11) 0.0641(13) Uani 1 1 d .
H50 H 0.4798 0.2043 0.8783 0.077 Uiso 1 1 calc R
C51 C 0.4276(2) 0.23928(10) 0.86688(11) 0.0602(12) Uani 1 1 d .
H51 H 0.3981 0.2322 0.8785 0.072 Uiso 1 1 calc R
C52 C 0.42122(17) 0.26698(8) 0.84999(9) 0.0442(9) Uani 1 1 d .
C53 C 0.46607(18) 0.27612(9) 0.83275(10) 0.0545(11) Uani 1 1 d .
H53 H 0.4629 0.2944 0.8213 0.065 Uiso 1 1 calc R
C54 C 0.51476(19) 0.25910(10) 0.83213(11) 0.0592(12) Uani 1 1 d .
H54 H 0.5438 0.2658 0.8201 0.071 Uiso 1 1 calc R
C55 C 0.36878(18) 0.28551(8) 0.85093(9) 0.0451(9) Uani 1 1 d .
C56 C 0.36971(17) 0.31897(8) 0.85130(8) 0.0410(9) Uani 1 1 d .
H56 H 0.4037 0.3297 0.8503 0.049 Uiso 1 1 calc R
C57 C 0.32061(16) 0.33616(8) 0.85320(8) 0.0414(9) Uani 1 1 d .
C58 C 0.32219(17) 0.37205(9) 0.85408(9) 0.0474(10) Uani 1 1 d .
C59 C 0.28505(19) 0.38921(9) 0.87137(11) 0.0569(11) Uani 1 1 d .
H59 H 0.2587 0.3784 0.8826 0.068 Uiso 1 1 calc R
C60 C 0.2869(2) 0.42190(10) 0.87203(11) 0.0664(13) Uani 1 1 d .
H60 H 0.2615 0.4326 0.8839 0.080 Uiso 1 1 calc R
C61 C 0.3239(2) 0.43943(10) 0.85614(11) 0.0622(13) Uani 1 1 d .
C62 C 0.3254(2) 0.47477(10) 0.85665(11) 0.0645(13) Uani 1 1 d .
C63 C 0.3636(2) 0.42233(10) 0.83891(12) 0.0762(16) Uani 1 1 d .
H63 H 0.3907 0.4334 0.8283 0.091 Uiso 1 1 calc R
C64 C 0.3619(2) 0.38926(9) 0.83797(11) 0.0621(13) Uani 1 1 d .
H64 H 0.3875 0.3783 0.8264 0.075 Uiso 1 1 calc R
C65 C 0.27003(17) 0.32063(9) 0.85375(9) 0.0444(9) Uani 1 1 d .
H65 H 0.2372 0.3325 0.8546 0.053 Uiso 1 1 calc R
C66 C 0.26704(17) 0.28708(9) 0.85307(9) 0.0441(9) Uani 1 1 d .
C67 C 0.21282(17) 0.27079(8) 0.85346(9) 0.0452(9) Uani 1 1 d .
C68 C 0.2042(2) 0.24221(11) 0.83742(12) 0.0671(14) Uani 1 1 d .
H68 H 0.2335 0.2336 0.8266 0.081 Uiso 1 1 calc R
C69 C 0.1541(2) 0.22724(11) 0.83751(12) 0.0704(14) Uani 1 1 d .
H69 H 0.1502 0.2083 0.8270 0.084 Uiso 1 1 calc R
C70 C 0.10740(18) 0.23911(10) 0.85293(10) 0.0521(10) Uani 1 1 d .
C71 C 0.11644(19) 0.26714(10) 0.86832(11) 0.0588(12) Uani 1 1 d .
H71 H 0.0870 0.2759 0.8790 0.071 Uiso 1 1 calc R
C72 C 0.16709(19) 0.28268(10) 0.86855(11) 0.0590(12) Uani 1 1 d .
H72 H 0.1707 0.3016 0.8791 0.071 Uiso 1 1 calc R
C73 C 0.31748(16) 0.27030(9) 0.85144(9) 0.0455(10) Uani 1 1 d .
H73 H 0.3165 0.2481 0.8507 0.055 Uiso 1 1 calc R
C74 C 0.8260(2) 0.07730(11) 0.85835(12) 0.0622(12) Uani 1 1 d .
C75 C 0.8266(2) 0.04191(10) 0.85842(11) 0.0657(13) Uani 1 1 d .
C76 C 0.8120(3) 0.02413(10) 0.88285(12) 0.0826(17) Uani 1 1 d .
H76 H 0.8019 0.0346 0.9001 0.099 Uiso 1 1 calc R
C77 C 0.8120(3) -0.00832(11) 0.88220(12) 0.0785(16) Uani 1 1 d .
H77 H 0.8030 -0.0196 0.8991 0.094 Uiso 1 1 calc R
C78 C 0.8414(3) 0.02541(10) 0.83323(13) 0.093(2) Uani 1 1 d .
H78 H 0.8526 0.0367 0.8167 0.111 Uiso 1 1 calc R
C79 C 0.8399(3) -0.00776(11) 0.83222(13) 0.095(2) Uani 1 1 d .
H79 H 0.8487 -0.0183 0.8148 0.114 Uiso 1 1 calc R
C80 C 0.95242(19) 0.18874(10) 0.85084(9) 0.0528(10) Uani 1 1 d .
C81 C 0.9677(2) 0.20625(12) 0.87546(10) 0.0658(14) Uani 1 1 d .
H81 H 0.9442 0.2068 0.8917 0.079 Uiso 1 1 calc R
C82 C 1.0173(2) 0.22274(13) 0.87604(10) 0.0714(15) Uani 1 1 d .
H82 H 1.0263 0.2346 0.8927 0.086 Uiso 1 1 calc R
C83 C 1.05446(19) 0.22231(10) 0.85250(10) 0.0571(11) Uani 1 1 d .
C84 C 1.0374(2) 0.20451(14) 0.82783(11) 0.0818(18) Uani 1 1 d .
H84 H 1.0606 0.2037 0.8115 0.098 Uiso 1 1 calc R
C85 C 0.9877(2) 0.18842(13) 0.82727(10) 0.0681(14) Uani 1 1 d .
H85 H 0.9777 0.1770 0.8105 0.082 Uiso 1 1 calc R
C86 C 0.1479(3) 0.58066(13) 0.4472(2) 0.104(2) Uani 1 1 d .
C87 C 0.1505(3) 0.54485(12) 0.44911(17) 0.095(2) Uani 1 1 d .
C88 C 0.1419(4) 0.52930(16) 0.4769(2) 0.141(3) Uani 1 1 d .
H88 H 0.1358 0.5413 0.4938 0.169 Uiso 1 1 calc R
C89 C 0.1428(4) 0.49598(14) 0.47815(19) 0.135(3) Uani 1 1 d .
H89 H 0.1395 0.4856 0.4961 0.162 Uiso 1 1 calc R
C90 C 0.1488(3) 0.47772(12) 0.45167(15) 0.0871(18) Uani 1 1 d .
C91 C 0.1579(4) 0.49310(14) 0.42664(18) 0.122(3) Uani 1 1 d .
H91 H 0.1634 0.4814 0.4095 0.146 Uiso 1 1 calc R
C92 C 0.1593(3) 0.52695(14) 0.42537(18) 0.115(3) Uani 1 1 d .
H92 H 0.1666 0.5369 0.4075 0.138 Uiso 1 1 calc R
C93 C 0.1447(2) 0.44257(11) 0.45311(14) 0.0782(15) Uani 1 1 d .
C94 C 0.1800(3) 0.42275(11) 0.43667(14) 0.0870(18) Uani 1 1 d .
H94 H 0.2067 0.4319 0.4245 0.104 Uiso 1 1 calc R
C95 C 0.1759(2) 0.38959(10) 0.43820(12) 0.0744(15) Uani 1 1 d .
H95 H 0.2017 0.3770 0.4282 0.089 Uiso 1 1 calc R
C96 C 0.1344(2) 0.37524(10) 0.45431(11) 0.0643(13) Uani 1 1 d .
C97 C 0.0977(3) 0.39512(12) 0.47012(15) 0.104(2) Uani 1 1 d .
H97 H 0.0684 0.3862 0.4808 0.124 Uiso 1 1 calc R
C98 C 0.1053(3) 0.42812(13) 0.46974(17) 0.119(3) Uani 1 1 d .
H98 H 0.0823 0.4407 0.4814 0.143 Uiso 1 1 calc R
C99 C 0.1298(2) 0.34005(10) 0.45538(9) 0.0561(11) Uani 1 1 d .
C100 C 0.1771(2) 0.32081(9) 0.45467(9) 0.0534(11) Uani 1 1 d .
H100 H 0.2122 0.3303 0.4544 0.064 Uiso 1 1 calc R
C101 C 0.1728(2) 0.28768(9) 0.45429(9) 0.0533(11) Uani 1 1 d .
C102 C 0.22517(19) 0.26784(9) 0.45180(9) 0.0518(10) Uani 1 1 d .
C103 C 0.2297(2) 0.23839(10) 0.46538(10) 0.0604(12) Uani 1 1 d .
H103 H 0.2000 0.2306 0.4764 0.073 Uiso 1 1 calc R
C104 C 0.2774(2) 0.22055(10) 0.46284(10) 0.0602(12) Uani 1 1 d .
H104 H 0.2791 0.2006 0.4718 0.072 Uiso 1 1 calc R
C105 C 0.3239(2) 0.23180(10) 0.44698(10) 0.0575(11) Uani 1 1 d .
C106 C 0.3760(2) 0.21304(10) 0.44480(10) 0.0598(12) Uani 1 1 d .
C107 C 0.4090(2) 0.21352(12) 0.41965(12) 0.0745(15) Uani 1 1 d .
H107 H 0.3965 0.2251 0.4035 0.089 Uiso 1 1 calc R
C108 C 0.4589(2) 0.19793(13) 0.41758(13) 0.0796(16) Uani 1 1 d .
H108 H 0.4801 0.1993 0.4006 0.095 Uiso 1 1 calc R
C109 C 0.4774(2) 0.17980(12) 0.44153(13) 0.0708(14) Uani 1 1 d .
C110 C 0.5330(3) 0.16315(14) 0.4403(2) 0.100(2) Uani 1 1 d .
C111 C 0.4441(2) 0.17808(13) 0.46659(12) 0.0771(15) Uani 1 1 d .
H111 H 0.4553 0.1658 0.4826 0.092 Uiso 1 1 calc R
C112 C 0.3950(2) 0.19444(12) 0.46761(11) 0.0715(14) Uani 1 1 d .
H112 H 0.3733 0.1930 0.4845 0.086 Uiso 1 1 calc R
C113 C 0.3182(2) 0.26113(11) 0.43386(11) 0.0675(13) Uani 1 1 d .
H113 H 0.3478 0.2692 0.4230 0.081 Uiso 1 1 calc R
C114 C 0.2700(2) 0.27906(10) 0.43629(11) 0.0624(12) Uani 1 1 d .
H114 H 0.2680 0.2990 0.4273 0.075 Uiso 1 1 calc R
C115 C 0.1204(2) 0.27401(10) 0.45484(9) 0.0547(11) Uani 1 1 d .
H115 H 0.1174 0.2519 0.4548 0.066 Uiso 1 1 calc R
C116 C 0.0725(2) 0.29204(9) 0.45545(9) 0.0524(10) Uani 1 1 d .
C117 C 0.0151(2) 0.27671(10) 0.45463(10) 0.0572(11) Uani 1 1 d .
C118 C 0.0075(2) 0.24753(11) 0.43990(11) 0.0677(13) Uani 1 1 d .
H118 H 0.0375 0.2382 0.4302 0.081 Uiso 1 1 calc R
C119 C -0.0432(3) 0.23272(12) 0.43970(11) 0.0750(15) Uani 1 1 d .
H119 H -0.0469 0.2133 0.4300 0.090 Uiso 1 1 calc R
C120 C -0.0888(2) 0.24571(11) 0.45349(10) 0.0603(11) Uani 1 1 d .
C121 C -0.1444(2) 0.22859(11) 0.45337(11) 0.0655(13) Uani 1 1 d .
C122 C -0.1804(3) 0.22924(13) 0.47668(13) 0.0830(16) Uani 1 1 d .
H122 H -0.1712 0.2414 0.4931 0.100 Uiso 1 1 calc R
C123 C -0.2308(3) 0.21206(14) 0.47662(13) 0.0841(17) Uani 1 1 d .
H123 H -0.2544 0.2125 0.4928 0.101 Uiso 1 1 calc R
C124 C -0.2447(2) 0.19429(12) 0.45151(12) 0.0722(14) Uani 1 1 d .
C125 C -0.2973(2) 0.17406(12) 0.45062(13) 0.0678(13) Uani 1 1 d .
C126 C -0.2086(3) 0.19423(14) 0.42802(12) 0.0854(17) Uani 1 1 d .
H126 H -0.2173 0.1825 0.4113 0.102 Uiso 1 1 calc R
C127 C -0.1606(3) 0.21107(14) 0.42904(11) 0.0825(16) Uani 1 1 d .
H127 H -0.1373 0.2109 0.4127 0.099 Uiso 1 1 calc R
C128 C -0.0827(2) 0.27501(12) 0.46746(12) 0.0741(14) Uani 1 1 d .
H128 H -0.1132 0.2847 0.4764 0.089 Uiso 1 1 calc R
C129 C -0.0309(2) 0.28974(11) 0.46802(12) 0.0690(13) Uani 1 1 d .
H129 H -0.0272 0.3091 0.4778 0.083 Uiso 1 1 calc R
C130 C 0.0757(2) 0.32524(10) 0.45525(10) 0.0601(12) Uani 1 1 d .
H130 H 0.0434 0.3376 0.4550 0.072 Uiso 1 1 calc R
C133 C 0.4667(7) 0.3295(3) 0.0564(3) 0.186(5) Uani 1 1 d .
H133 H 0.4957 0.3413 0.0647 0.223 Uiso 1 1 calc R
C134 C 0.4344(6) 0.2811(3) 0.0290(2) 0.202(6) Uani 1 1 d .
H13E H 0.4455 0.2753 0.0092 0.242 Uiso 1 1 calc R
H13F H 0.4016 0.2946 0.0275 0.242 Uiso 1 1 calc R
C135 C 0.4185(6) 0.2496(3) 0.0465(2) 0.198(6) Uani 1 1 d .
H13G H 0.4518 0.2375 0.0505 0.297 Uiso 1 1 calc R
H13H H 0.3934 0.2369 0.0348 0.297 Uiso 1 1 calc R
H13I H 0.4008 0.2552 0.0646 0.297 Uiso 1 1 calc R
C136 C 0.5347(5) 0.2867(2) 0.04232(19) 0.153(4) Uani 1 1 d .
H13J H 0.5345 0.2665 0.0528 0.183 Uiso 1 1 calc R
H13K H 0.5588 0.3012 0.0531 0.183 Uiso 1 1 calc R
C137 C 0.5599(5) 0.28121(19) 0.01243(17) 0.150(4) Uani 1 1 d .
H13L H 0.5370 0.2665 0.0016 0.225 Uiso 1 1 calc R
H13M H 0.5967 0.2725 0.0146 0.225 Uiso 1 1 calc R
H13N H 0.5619 0.3011 0.0021 0.225 Uiso 1 1 calc R
C138 C 0.2290(7) 0.1739(3) 0.3417(4) 0.236(8) Uani 1 1 d .
H138 H 0.1967 0.1658 0.3331 0.283 Uiso 1 1 calc R
C139 C 0.1676(4) 0.2155(2) 0.35919(19) 0.127(3) Uani 1 1 d .
H13O H 0.1430 0.2026 0.3472 0.153 Uiso 1 1 calc R
H13P H 0.1682 0.2368 0.3508 0.153 Uiso 1 1 calc R
C140 C 0.1443(5) 0.2173(2) 0.38935(19) 0.151(4) Uani 1 1 d .
H14A H 0.1048 0.2132 0.3887 0.226 Uiso 1 1 calc R
H14B H 0.1507 0.2382 0.3973 0.226 Uiso 1 1 calc R
H14C H 0.1622 0.2017 0.4016 0.226 Uiso 1 1 calc R
C141 C 0.2690(5) 0.2178(3) 0.3697(3) 0.183(5) Uani 1 1 d .
H14D H 0.3005 0.2032 0.3695 0.219 Uiso 1 1 calc R
H14E H 0.2614 0.2232 0.3900 0.219 Uiso 1 1 calc R
C142 C 0.2844(5) 0.2479(3) 0.3531(2) 0.185(5) Uani 1 1 d .
H14F H 0.2956 0.2423 0.3335 0.277 Uiso 1 1 calc R
H14G H 0.3147 0.2584 0.3630 0.277 Uiso 1 1 calc R
H14H H 0.2526 0.2618 0.3523 0.277 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 0.0060 0.0030 '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 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 '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
O8 Zn1 O13 124.08(14) . .
O8 Zn1 O1 112.77(13) . .
O13 Zn1 O1 111.98(14) . .
O8 Zn1 O11 100.68(13) . .
O13 Zn1 O11 102.77(14) . .
O1 Zn1 O11 100.03(14) . .
O8 Zn1 O2 86.00(15) . .
O13 Zn1 O2 90.19(15) . .
O1 Zn1 O2 58.42(13) . .
O11 Zn1 O2 158.11(12) . .
O8 Zn1 C1 100.62(15) . .
O13 Zn1 C1 102.62(15) . .
O1 Zn1 C1 28.88(16) . .
O11 Zn1 C1 128.83(17) . .
O2 Zn1 C1 29.53(15) . .
O6 Zn2 O7 122.05(14) . .
O6 Zn2 O4 111.58(13) . .
O7 Zn2 O4 111.07(13) . .
O6 Zn2 O5 104.61(14) . .
O7 Zn2 O5 102.92(13) . .
O4 Zn2 O5 101.94(13) . .
O10 Zn3 O12 126.29(17) . .
O10 Zn3 O9 106.53(16) . .
O12 Zn3 O9 103.78(19) . .
O10 Zn3 O14 107.87(16) . .
O12 Zn3 O14 107.30(17) . .
O9 Zn3 O14 102.65(15) . .
O21 Zn4 O15 134.1(3) 3_455 .
O21 Zn4 O23 109.80(19) 3_455 3
O15 Zn4 O23 108.0(2) . 3
O21 Zn4 O24 101.7(2) 3_455 .
O15 Zn4 O24 97.6(2) . .
O23 Zn4 O24 98.44(17) 3 .
O18 Zn5 O19 70.4(8) . .
O18 Zn5 O17 73.0(5) . .
O19 Zn5 O17 111.6(4) . .
O18 Zn5 O20 109.3(5) . 3_455
O19 Zn5 O20 77.7(4) . 3_455
O17 Zn5 O20 170.4(2) . 3_455
O18 Zn5 O16 117.5(4) . .
O19 Zn5 O16 75.5(6) . .
O17 Zn5 O16 73.3(3) . .
O20 Zn5 O16 112.5(3) 3_455 .
O18 Zn5 O22 104.8(4) . 3
O19 Zn5 O22 175.0(7) . 3
O17 Zn5 O22 64.83(17) . 3
O20 Zn5 O22 105.7(2) 3_455 3
O16 Zn5 O22 106.1(3) . 3
C136 N1 C133 122.1(10) . .
C136 N1 C134 119.0(9) . .
C133 N1 C134 118.9(10) . .
C141 N2 C138 120.2(11) . .
C141 N2 C139 123.0(10) . .
C138 N2 C139 116.6(11) . .
C1 O1 Zn1 100.3(3) . .
C1 O2 Zn1 78.1(3) . .
C12 O4 Zn2 105.1(3) . .
C13 O5 Zn2 127.2(3) . .
C38 O6 Zn2 133.7(3) . .
C13 O7 Zn2 135.0(3) 2_757 .
C41 O8 Zn1 137.4(3) . .
C41 O9 Zn3 125.9(3) . .
C42 O10 Zn3 132.2(3) . .
C42 O11 Zn1 133.5(3) . .
C74 O12 Zn3 135.5(3) . .
C74 O13 Zn1 130.2(3) . .
C86 O15 Zn4 130.2(6) . .
C86 O16 Zn5 135.6(6) . .
C110 O20 Zn5 137.7(5) . 3_545
C110 O21 Zn4 118.9(5) . 3_545
C125 O22 Zn5 132.1(4) . 3_445
C125 O23 Zn4 127.5(4) . 3_445
O1 C1 O2 123.1(4) . .
O1 C1 C2 119.0(5) . .
O2 C1 C2 117.9(5) . .
O1 C1 Zn1 50.8(2) . .
O2 C1 Zn1 72.3(3) . .
C2 C1 Zn1 169.7(4) . .
C3 C2 C7 118.2(4) . .
C3 C2 C1 122.2(5) . .
C7 C2 C1 119.5(5) . .
C2 C3 C4 121.4(5) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 121.2(5) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C6 C5 C4 117.0(5) . .
C6 C5 C8 119.5(5) . .
C4 C5 C8 123.4(5) . .
C5 C6 C7 122.3(5) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C2 C7 C6 119.7(5) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C40 117.7(5) . .
C9 C8 C5 122.3(5) . .
C40 C8 C5 120.0(5) . .
C8 C9 C10 120.7(5) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C11 122.5(5) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C39 C11 C10 116.8(4) . .
C39 C11 C12 119.9(4) . .
C10 C11 C12 123.3(4) . .
O3 C12 O4 121.9(5) . .
O3 C12 C11 120.6(5) . .
O4 C12 C11 117.5(4) . .
O5 C13 O7 126.2(4) . 2_757
O5 C13 C14 117.1(3) . .
O7 C13 C14 116.6(4) 2_757 .
C19 C14 C15 118.0(4) . .
C19 C14 C13 122.0(4) . .
C15 C14 C13 120.1(4) . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 122.0(4) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C16 C17 C18 116.1(4) . .
C16 C17 C20 123.3(4) . .
C18 C17 C20 120.6(4) . .
C19 C18 C17 121.2(4) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C14 122.3(4) . .
C18 C19 H19 118.9 . .
C14 C19 H19 118.9 . .
C25 C20 C21 117.1(4) . .
C25 C20 C17 121.5(4) . .
C21 C20 C17 121.4(4) . .
C22 C21 C20 121.4(4) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 121.1(4) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C24 C23 C22 116.6(4) . .
C24 C23 C26 121.0(3) . .
C22 C23 C26 122.3(3) . .
C25 C24 C23 121.3(4) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C20 122.4(4) . .
C24 C25 H25 118.8 . .
C20 C25 H25 118.8 . .
C37 C26 C27 119.1(4) . .
C37 C26 C23 121.4(3) . .
C27 C26 C23 119.4(3) . .
C26 C27 C28 119.9(4) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C27 119.5(5) 2_857 .
C27 C28 C29 120.3(2) 2_857 .
C27 C28 C29 120.3(2) . .
C30 C29 C30 117.8(5) . 2_857
C30 C29 C28 121.1(2) . .
C30 C29 C28 121.1(2) 2_857 .
C29 C30 C31 121.2(4) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C30 C31 C32 121.5(4) . .
C30 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
C31 C32 C31 116.8(5) . 2_857
C31 C32 C33 121.6(3) . .
C31 C32 C33 121.6(3) 2_857 .
C34 C33 C34 115.5(6) . 2_857
C34 C33 C32 122.3(3) . .
C34 C33 C32 122.3(3) 2_857 .
C35 C34 C33 122.0(5) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C34 C35 C36 122.0(5) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C35 116.4(6) . 2_857
C35 C36 C38 121.8(3) . 3
C35 C36 C38 121.8(3) 2_857 3
C26 C37 C26 122.4(5) 2_857 .
C26 C37 H37 118.8 2_857 .
C26 C37 H37 118.8 . .
O6 C38 O6 127.4(5) 2_757 .
O6 C38 C36 116.3(3) 2_757 3_445
O6 C38 C36 116.3(3) . 3_445
C40 C39 C11 122.3(5) . .
C40 C39 H39 118.8 . .
C11 C39 H39 118.8 . .
C39 C40 C8 120.0(5) . .
C39 C40 H40 120.0 . .
C8 C40 H40 120.0 . .
O9 C41 O8 125.5(4) . .
O9 C41 C80 116.5(4) . .
O8 C41 C80 118.0(4) . .
O11 C42 O10 124.6(4) . .
O11 C42 C43 118.3(4) . .
O10 C42 C43 117.0(4) . .
C48 C43 C44 118.7(4) . .
C48 C43 C42 120.8(4) . .
C44 C43 C42 120.5(4) . .
C45 C44 C43 121.1(4) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 122.2(4) . .
C44 C45 H45 118.9 . .
C46 C45 H45 118.9 . .
C47 C46 C45 115.7(4) . .
C47 C46 C49 123.0(4) . .
C45 C46 C49 121.3(4) . .
C48 C47 C46 121.5(4) . .
C48 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
C47 C48 C43 120.7(4) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
C50 C49 C54 117.2(4) . .
C50 C49 C46 121.3(4) . .
C54 C49 C46 121.5(4) . .
C51 C50 C49 121.7(4) . .
C51 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
C50 C51 C52 121.0(4) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C53 C52 C51 117.1(4) . .
C53 C52 C55 122.1(3) . .
C51 C52 C55 120.8(4) . .
C54 C53 C52 122.0(4) . .
C54 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C53 C54 C49 121.0(4) . .
C53 C54 H54 119.5 . .
C49 C54 H54 119.5 . .
C73 C55 C56 118.3(4) . .
C73 C55 C52 120.9(3) . .
C56 C55 C52 120.8(3) . .
C57 C56 C55 120.5(4) . .
C57 C56 H56 119.7 . .
C55 C56 H56 119.7 . .
C65 C57 C56 120.3(3) . .
C65 C57 C58 119.6(3) . .
C56 C57 C58 120.1(3) . .
C59 C58 C64 117.8(4) . .
C59 C58 C57 121.0(3) . .
C64 C58 C57 121.1(3) . .
C60 C59 C58 120.6(4) . .
C60 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
C61 C60 C59 123.3(4) . .
C61 C60 H60 118.4 . .
C59 C60 H60 118.4 . .
C60 C61 C63 117.2(4) . .
C60 C61 C62 123.2(4) . .
C63 C61 C62 119.6(4) . .
C79 C62 C77 117.5(4) 3_455 3_455
C79 C62 C61 121.6(4) 3_455 .
C77 C62 C61 120.9(4) 3_455 .
C64 C63 C61 119.9(4) . .
C64 C63 H63 120.1 . .
C61 C63 H63 120.1 . .
C63 C64 C58 121.2(4) . .
C63 C64 H64 119.4 . .
C58 C64 H64 119.4 . .
C57 C65 C66 121.1(4) . .
C57 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
C73 C66 C65 117.3(3) . .
C73 C66 C67 122.1(3) . .
C65 C66 C67 120.6(3) . .
C72 C67 C68 116.4(4) . .
C72 C67 C66 122.6(3) . .
C68 C67 C66 121.0(3) . .
C69 C68 C67 121.2(4) . .
C69 C68 H68 119.4 . .
C67 C68 H68 119.4 . .
C68 C69 C70 122.7(4) . .
C68 C69 H69 118.6 . .
C70 C69 H69 118.6 . .
C71 C70 C69 115.3(4) . .
C71 C70 C83 123.7(4) . 1_455
C69 C70 C83 121.0(4) . 1_455
C72 C71 C70 122.8(4) . .
C72 C71 H71 118.6 . .
C70 C71 H71 118.6 . .
C71 C72 C67 121.6(4) . .
C71 C72 H72 119.2 . .
C67 C72 H72 119.2 . .
C55 C73 C66 122.4(3) . .
C55 C73 H73 118.8 . .
C66 C73 H73 118.8 . .
O12 C74 O13 124.9(4) . .
O12 C74 C75 117.7(5) . .
O13 C74 C75 117.4(5) . .
C76 C75 C78 117.6(4) . .
C76 C75 C74 122.5(4) . .
C78 C75 C74 119.9(4) . .
C77 C76 C75 121.3(5) . .
C77 C76 H76 119.3 . .
C75 C76 H76 119.3 . .
C76 C77 C62 121.6(5) . 3_545
C76 C77 H77 119.2 . .
C62 C77 H77 119.2 3_545 .
C75 C78 C79 121.2(5) . .
C75 C78 H78 119.4 . .
C79 C78 H78 119.4 . .
C62 C79 C78 120.7(5) 3_545 .
C62 C79 H79 119.6 3_545 .
C78 C79 H79 119.6 . .
C85 C80 C81 118.5(4) . .
C85 C80 C41 120.6(4) . .
C81 C80 C41 120.8(4) . .
C82 C81 C80 120.5(4) . .
C82 C81 H81 119.7 . .
C80 C81 H81 119.7 . .
C81 C82 C83 122.1(4) . .
C81 C82 H82 118.9 . .
C83 C82 H82 118.9 . .
C82 C83 C84 115.9(4) . .
C82 C83 C70 122.9(4) . 1_655
C84 C83 C70 121.3(4) . 1_655
C85 C84 C83 121.7(4) . .
C85 C84 H84 119.1 . .
C83 C84 H84 119.1 . .
C80 C85 C84 121.3(4) . .
C80 C85 H85 119.3 . .
C84 C85 H85 119.3 . .
O15 C86 O16 124.3(6) . .
O15 C86 C87 120.0(8) . .
O16 C86 C87 114.9(8) . .
C92 C87 C88 118.8(5) . .
C92 C87 C86 121.4(7) . .
C88 C87 C86 119.8(7) . .
C89 C88 C87 119.2(7) . .
C89 C88 H88 120.4 . .
C87 C88 H88 120.4 . .
C88 C89 C90 119.9(7) . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C91 C90 C89 118.7(6) . .
C91 C90 C93 122.2(6) . .
C89 C90 C93 119.1(6) . .
C90 C91 C92 121.6(7) . .
C90 C91 H91 119.2 . .
C92 C91 H91 119.2 . .
C87 C92 C91 121.7(7) . .
C87 C92 H92 119.2 . .
C91 C92 H92 119.2 . .
C98 C93 C94 117.1(5) . .
C98 C93 C90 121.0(5) . .
C94 C93 C90 121.8(5) . .
C95 C94 C93 121.4(5) . .
C95 C94 H94 119.3 . .
C93 C94 H94 119.3 . .
C96 C95 C94 120.8(4) . .
C96 C95 H95 119.6 . .
C94 C95 H95 119.6 . .
C95 C96 C97 117.9(4) . .
C95 C96 C99 120.5(4) . .
C97 C96 C99 121.7(4) . .
C98 C97 C96 119.8(5) . .
C98 C97 H97 120.1 . .
C96 C97 H97 120.1 . .
C93 C98 C97 122.8(5) . .
C93 C98 H98 118.6 . .
C97 C98 H98 118.6 . .
C100 C99 C130 119.0(4) . .
C100 C99 C96 121.1(4) . .
C130 C99 C96 119.8(4) . .
C99 C100 C101 121.2(4) . .
C99 C100 H100 119.4 . .
C101 C100 H100 119.4 . .
C115 C101 C100 118.7(4) . .
C115 C101 C102 121.9(4) . .
C100 C101 C102 119.3(4) . .
C114 C102 C103 118.4(4) . .
C114 C102 C101 120.2(4) . .
C103 C102 C101 121.5(4) . .
C104 C103 C102 120.9(4) . .
C104 C103 H103 119.6 . .
C102 C103 H103 119.6 . .
C103 C104 C105 121.4(4) . .
C103 C104 H104 119.3 . .
C105 C104 H104 119.3 . .
C113 C105 C104 116.3(4) . .
C113 C105 C106 122.0(4) . .
C104 C105 C106 121.7(4) . .
C112 C106 C107 116.3(5) . .
C112 C106 C105 121.9(4) . .
C107 C106 C105 121.8(4) . .
C108 C107 C106 123.2(5) . .
C108 C107 H107 118.4 . .
C106 C107 H107 118.4 . .
C107 C108 C109 118.8(5) . .
C107 C108 H108 120.6 . .
C109 C108 H108 120.6 . .
C111 C109 C108 118.9(5) . .
C111 C109 C110 121.0(6) . .
C108 C109 C110 120.1(6) . .
O21 C110 O20 126.0(6) . .
O21 C110 C109 121.0(7) . .
O20 C110 C109 113.0(7) . .
C112 C111 C109 119.8(5) . .
C112 C111 H111 120.1 . .
C109 C111 H111 120.1 . .
C111 C112 C106 122.9(5) . .
C111 C112 H112 118.6 . .
C106 C112 H112 118.6 . .
C105 C113 C114 122.3(4) . .
C105 C113 H113 118.9 . .
C114 C113 H113 118.9 . .
C102 C114 C113 120.7(4) . .
C102 C114 H114 119.6 . .
C113 C114 H114 119.6 . .
C116 C115 C101 122.1(4) . .
C116 C115 H115 118.9 . .
C101 C115 H115 118.9 . .
C115 C116 C130 120.2(4) . .
C115 C116 C117 121.5(4) . .
C130 C116 C117 118.2(4) . .
C129 C117 C118 117.0(4) . .
C129 C117 C116 123.3(4) . .
C118 C117 C116 119.7(4) . .
C119 C118 C117 120.8(4) . .
C119 C118 H118 119.6 . .
C117 C118 H118 119.6 . .
C118 C119 C120 121.7(5) . .
C118 C119 H119 119.1 . .
C120 C119 H119 119.1 . .
C119 C120 C128 118.4(5) . .
C119 C120 C121 120.8(4) . .
C128 C120 C121 120.8(4) . .
C122 C121 C127 117.2(5) . .
C122 C121 C120 122.9(5) . .
C127 C121 C120 119.9(5) . .
C121 C122 C123 122.0(5) . .
C121 C122 H122 119.0 . .
C123 C122 H122 119.0 . .
C124 C123 C122 118.4(5) . .
C124 C123 H123 120.8 . .
C122 C123 H123 120.8 . .
C126 C124 C123 119.0(5) . .
C126 C124 C125 120.1(5) . .
C123 C124 C125 120.9(5) . .
O23 C125 O22 126.2(5) . .
O23 C125 C124 114.9(5) . .
O22 C125 C124 118.8(5) . .
C127 C126 C124 120.6(5) . .
C127 C126 H126 119.7 . .
C124 C126 H126 119.7 . .
C126 C127 C121 122.8(5) . .
C126 C127 H127 118.6 . .
C121 C127 H127 118.6 . .
C129 C128 C120 119.7(4) . .
C129 C128 H128 120.2 . .
C120 C128 H128 120.2 . .
C117 C129 C128 122.3(4) . .
C117 C129 H129 118.9 . .
C128 C129 H129 118.9 . .
C116 C130 C99 118.7(4) . .
C116 C130 H130 120.6 . .
C99 C130 H130 120.6 . .
O25 C133 N1 122.5(13) . .
O25 C133 H133 118.7 . .
N1 C133 H133 118.7 . .
N1 C134 C135 113.3(8) . .
N1 C134 H13E 108.9 . .
C135 C134 H13E 108.9 . .
N1 C134 H13F 108.9 . .
C135 C134 H13F 108.9 . .
H13E C134 H13F 107.7 . .
C134 C135 H13G 109.5 . .
C134 C135 H13H 109.5 . .
H13G C135 H13H 109.5 . .
C134 C135 H13I 109.5 . .
H13G C135 H13I 109.5 . .
H13H C135 H13I 109.5 . .
N1 C136 C137 116.3(8) . .
N1 C136 H13J 108.2 . .
C137 C136 H13J 108.2 . .
N1 C136 H13K 108.2 . .
C137 C136 H13K 108.2 . .
H13J C136 H13K 107.4 . .
C136 C137 H13L 109.5 . .
C136 C137 H13M 109.5 . .
H13L C137 H13M 109.5 . .
C136 C137 H13N 109.5 . .
H13L C137 H13N 109.5 . .
H13M C137 H13N 109.5 . .
O26 C138 N2 128(2) . .
O26 C138 H138 115.9 . .
N2 C138 H138 115.9 . .
N2 C139 C140 114.1(8) . .
N2 C139 H13O 108.7 . .
C140 C139 H13O 108.7 . .
N2 C139 H13P 108.7 . .
C140 C139 H13P 108.7 . .
H13O C139 H13P 107.6 . .
C139 C140 H14A 109.5 . .
C139 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
C139 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
N2 C141 C142 112.5(10) . .
N2 C141 H14D 109.1 . .
C142 C141 H14D 109.1 . .
N2 C141 H14E 109.1 . .
C142 C141 H14E 109.1 . .
H14D C141 H14E 107.8 . .
C141 C142 H14F 109.5 . .
C141 C142 H14G 109.5 . .
H14F C142 H14G 109.5 . .
C141 C142 H14H 109.5 . .
H14F C142 H14H 109.5 . .
H14G C142 H14H 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 1.954(3) .
Zn1 O13 1.976(3) .
Zn1 O1 1.994(3) .
Zn1 O11 1.995(3) .
Zn1 O2 2.466(4) .
Zn1 C1 2.533(5) .
Zn2 O6 1.949(3) .
Zn2 O7 1.950(3) .
Zn2 O4 1.953(3) .
Zn2 O5 1.984(3) .
Zn3 O10 1.902(3) .
Zn3 O12 1.906(4) .
Zn3 O9 1.958(3) .
Zn3 O14 2.033(4) .
Zn4 O21 1.903(4) 3_455
Zn4 O15 1.918(4) .
Zn4 O23 1.966(4) 3
Zn4 O24 2.021(5) .
Zn5 O18 1.638(11) .
Zn5 O19 1.728(13) .
Zn5 O17 1.802(3) .
Zn5 O20 1.987(5) 3_455
Zn5 O16 1.991(6) .
Zn5 O22 2.049(4) 3
N1 C136 1.421(11) .
N1 C133 1.444(13) .
N1 C134 1.462(12) .
N2 C141 1.391(12) .
N2 C138 1.414(15) .
N2 C139 1.425(11) .
O1 C1 1.244(6) .
O2 C1 1.276(7) .
O3 C12 1.185(6) .
O4 C12 1.287(6) .
O5 C13 1.250(5) .
O6 C38 1.247(4) .
O7 C13 1.256(5) 2_757
O8 C41 1.259(5) .
O9 C41 1.256(5) .
O10 C42 1.273(5) .
O11 C42 1.240(5) .
O12 C74 1.239(6) .
O13 C74 1.242(6) .
O15 C86 1.145(9) .
O16 C86 1.262(9) .
O20 C110 1.306(9) .
O20 Zn5 1.987(5) 3_545
O21 C110 1.244(9) .
O21 Zn4 1.903(4) 3_545
O22 C125 1.245(6) .
O22 Zn5 2.049(4) 3_445
O23 C125 1.237(6) .
O23 Zn4 1.966(4) 3_445
O25 C133 1.200(14) .
O26 C138 1.151(13) .
C1 C2 1.516(6) .
C2 C3 1.359(7) .
C2 C7 1.376(7) .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C5 1.371(8) .
C4 H4 0.9300 .
C5 C6 1.365(7) .
C5 C8 1.482(7) .
C6 C7 1.388(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.366(7) .
C8 C40 1.441(7) .
C9 C10 1.382(6) .
C9 H9 0.9300 .
C10 C11 1.392(7) .
C10 H10 0.9300 .
C11 C39 1.385(7) .
C11 C12 1.493(6) .
C13 O7 1.256(5) 2_757
C13 C14 1.500(6) .
C14 C19 1.368(6) .
C14 C15 1.390(6) .
C15 C16 1.369(6) .
C15 H15 0.9300 .
C16 C17 1.398(6) .
C16 H16 0.9300 .
C17 C18 1.405(6) .
C17 C20 1.478(6) .
C18 C19 1.353(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.381(6) .
C20 C21 1.386(6) .
C21 C22 1.378(6) .
C21 H21 0.9300 .
C22 C23 1.406(6) .
C22 H22 0.9300 .
C23 C24 1.394(6) .
C23 C26 1.486(5) .
C24 C25 1.364(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C37 1.373(5) .
C26 C27 1.399(5) .
C27 C28 1.402(5) .
C27 H27 0.9300 .
C28 C27 1.402(5) 2_857
C28 C29 1.478(7) .
C29 C30 1.378(5) .
C29 C30 1.378(5) 2_857
C30 C31 1.385(6) .
C30 H30 0.9300 .
C31 C32 1.388(5) .
C31 H31 0.9300 .
C32 C31 1.388(5) 2_857
C32 C33 1.464(8) .
C33 C34 1.406(6) .
C33 C34 1.407(6) 2_857
C34 C35 1.347(6) .
C34 H34 0.9300 .
C35 C36 1.393(5) .
C35 H35 0.9300 .
C36 C35 1.393(5) 2_857
C36 C38 1.488(8) 3
C37 C26 1.373(5) 2_857
C37 H37 0.9300 .
C38 O6 1.247(4) 2_757
C38 C36 1.489(8) 3_445
C39 C40 1.365(7) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C80 1.498(6) .
C42 C43 1.499(6) .
C43 C48 1.380(6) .
C43 C44 1.381(6) .
C44 C45 1.346(6) .
C44 H44 0.9300 .
C45 C46 1.420(6) .
C45 H45 0.9300 .
C46 C47 1.404(6) .
C46 C49 1.478(6) .
C47 C48 1.376(6) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.390(6) .
C49 C54 1.399(6) .
C50 C51 1.369(6) .
C50 H50 0.9300 .
C51 C52 1.399(5) .
C51 H51 0.9300 .
C52 C53 1.385(6) .
C52 C55 1.476(6) .
C53 C54 1.367(6) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C73 1.383(6) .
C55 C56 1.401(5) .
C56 C57 1.381(5) .
C56 H56 0.9300 .
C57 C65 1.374(5) .
C57 C58 1.504(5) .
C58 C59 1.389(6) .
C58 C64 1.401(6) .
C59 C60 1.369(6) .
C59 H59 0.9300 .
C60 C61 1.360(6) .
C60 H60 0.9300 .
C61 C63 1.427(6) .
C61 C62 1.480(6) .
C62 C79 1.376(7) 3_455
C62 C77 1.399(7) 3_455
C63 C64 1.386(6) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C66 1.406(5) .
C65 H65 0.9300 .
C66 C73 1.399(5) .
C66 C67 1.466(6) .
C67 C72 1.386(6) .
C67 C68 1.416(6) .
C68 C69 1.353(6) .
C68 H68 0.9300 .
C69 C70 1.411(6) .
C69 H69 0.9300 .
C70 C71 1.384(6) .
C70 C83 1.449(6) 1_455
C71 C72 1.375(6) .
C71 H71 0.9300 .
C72 H72 0.9300 .
C73 H73 0.9300 .
C74 C75 1.482(6) .
C75 C76 1.384(7) .
C75 C78 1.386(7) .
C76 C77 1.359(6) .
C76 H76 0.9300 .
C77 C62 1.399(7) 3_545
C77 H77 0.9300 .
C78 C79 1.390(7) .
C78 H78 0.9300 .
C79 C62 1.376(7) 3_545
C79 H79 0.9300 .
C80 C85 1.367(6) .
C80 C81 1.388(6) .
C81 C82 1.372(6) .
C81 H81 0.9300 .
C82 C83 1.395(6) .
C82 H82 0.9300 .
C83 C84 1.407(6) .
C83 C70 1.449(6) 1_655
C84 C85 1.368(7) .
C84 H84 0.9300 .
C85 H85 0.9300 .
C86 C87 1.503(7) .
C87 C92 1.333(9) .
C87 C88 1.437(10) .
C88 C89 1.396(9) .
C88 H88 0.9300 .
C89 C90 1.435(9) .
C89 H89 0.9300 .
C90 C91 1.327(9) .
C90 C93 1.476(7) .
C91 C92 1.418(8) .
C91 H91 0.9300 .
C92 H92 0.9300 .
C93 C98 1.355(8) .
C93 C94 1.401(7) .
C94 C95 1.393(6) .
C94 H94 0.9300 .
C95 C96 1.375(7) .
C95 H95 0.9300 .
C96 C97 1.409(7) .
C96 C99 1.478(6) .
C97 C98 1.393(7) .
C97 H97 0.9300 .
C98 H98 0.9300 .
C99 C100 1.390(6) .
C99 C130 1.435(7) .
C100 C101 1.391(6) .
C100 H100 0.9300 .
C101 C115 1.379(6) .
C101 C102 1.508(6) .
C102 C114 1.369(6) .
C102 C103 1.383(6) .
C103 C104 1.368(6) .
C103 H103 0.9300 .
C104 C105 1.410(6) .
C104 H104 0.9300 .
C105 C113 1.372(6) .
C105 C106 1.478(6) .
C106 C112 1.374(7) .
C106 C107 1.393(7) .
C107 C108 1.363(7) .
C107 H107 0.9300 .
C108 C109 1.401(8) .
C108 H108 0.9300 .
C109 C111 1.396(7) .
C109 C110 1.502(8) .
C111 C112 1.360(7) .
C111 H111 0.9300 .
C112 H112 0.9300 .
C113 C114 1.381(6) .
C113 H113 0.9300 .
C114 H114 0.9300 .
C115 C116 1.373(6) .
C115 H115 0.9300 .
C116 C130 1.392(6) .
C116 C117 1.517(7) .
C117 C129 1.373(6) .
C117 C118 1.405(6) .
C118 C119 1.363(7) .
C118 H118 0.9300 .
C119 C120 1.374(7) .
C119 H119 0.9300 .
C120 C128 1.389(7) .
C120 C121 1.512(7) .
C121 C122 1.368(7) .
C121 C127 1.383(7) .
C122 C123 1.405(8) .
C122 H122 0.9300 .
C123 C124 1.404(7) .
C123 H123 0.9300 .
C124 C126 1.377(7) .
C124 C125 1.516(7) .
C126 C127 1.349(8) .
C126 H126 0.9300 .
C127 H127 0.9300 .
C128 C129 1.384(7) .
C128 H128 0.9300 .
C129 H129 0.9300 .
C130 H130 0.9300 .
C133 H133 0.9300 .
C134 C135 1.587(14) .
C134 H13E 0.9700 .
C134 H13F 0.9700 .
C135 H13G 0.9600 .
C135 H13H 0.9600 .
C135 H13I 0.9600 .
C136 C137 1.507(10) .
C136 H13J 0.9700 .
C136 H13K 0.9700 .
C137 H13L 0.9600 .
C137 H13M 0.9600 .
C137 H13N 0.9600 .
C138 H138 0.9300 .
C139 C140 1.486(10) .
C139 H13O 0.9700 .
C139 H13P 0.9700 .
C140 H14A 0.9600 .
C140 H14B 0.9600 .
C140 H14C 0.9600 .
C141 C142 1.514(14) .
C141 H14D 0.9700 .
C141 H14E 0.9700 .
C142 H14F 0.9600 .
C142 H14G 0.9600 .
C142 H14H 0.9600 .
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_1
_geom_torsion_site_symmetry_4
O8 Zn1 O1 C1 -69.7(3) . .
O13 Zn1 O1 C1 75.9(3) . .
O11 Zn1 O1 C1 -175.9(3) . .
O2 Zn1 O1 C1 0.0(3) . .
O8 Zn1 O2 C1 119.9(3) . .
O13 Zn1 O2 C1 -115.9(3) . .
O1 Zn1 O2 C1 0.0(3) . .
O11 Zn1 O2 C1 11.0(6) . .
O6 Zn2 O4 C12 76.7(3) . .
O7 Zn2 O4 C12 -63.1(3) . .
O5 Zn2 O4 C12 -172.2(3) . .
O6 Zn2 O5 C13 -87.3(3) . .
O7 Zn2 O5 C13 41.2(3) . .
O4 Zn2 O5 C13 156.4(3) . .
O7 Zn2 O6 C38 -41.3(4) . .
O4 Zn2 O6 C38 -176.0(3) . .
O5 Zn2 O6 C38 74.5(4) . .
O6 Zn2 O7 C13 19.7(5) . 2_757
O4 Zn2 O7 C13 154.6(4) . 2_757
O5 Zn2 O7 C13 -97.0(4) . 2_757
O13 Zn1 O8 C41 22.5(5) . .
O1 Zn1 O8 C41 163.2(4) . .
O11 Zn1 O8 C41 -91.0(5) . .
O2 Zn1 O8 C41 110.0(5) . .
C1 Zn1 O8 C41 135.8(5) . .
O10 Zn3 O9 C41 55.1(4) . .
O12 Zn3 O9 C41 -80.0(4) . .
O14 Zn3 O9 C41 168.3(3) . .
O12 Zn3 O10 C42 31.3(6) . .
O9 Zn3 O10 C42 -90.4(5) . .
O14 Zn3 O10 C42 160.0(4) . .
O8 Zn1 O11 C42 44.9(4) . .
O13 Zn1 O11 C42 -84.0(4) . .
O1 Zn1 O11 C42 160.6(4) . .
O2 Zn1 O11 C42 151.1(4) . .
C1 Zn1 O11 C42 158.0(4) . .
O10 Zn3 O12 C74 -27.8(7) . .
O9 Zn3 O12 C74 95.1(6) . .
O14 Zn3 O12 C74 -156.7(6) . .
O8 Zn1 O13 C74 -32.2(5) . .
O1 Zn1 O13 C74 -173.2(4) . .
O11 Zn1 O13 C74 80.3(4) . .
O2 Zn1 O13 C74 -117.4(4) . .
C1 Zn1 O13 C74 -144.5(4) . .
O21 Zn4 O15 C86 -77.3(9) 3_455 .
O23 Zn4 O15 C86 66.7(9) 3 .
O24 Zn4 O15 C86 168.2(8) . .
O18 Zn5 O16 C86 165.8(10) . .
O19 Zn5 O16 C86 107.4(11) . .
O17 Zn5 O16 C86 -134.2(10) . .
O20 Zn5 O16 C86 37.6(10) 3_455 .
O22 Zn5 O16 C86 -77.5(10) 3 .
Zn1 O1 C1 O2 0.0(6) . .
Zn1 O1 C1 C2 179.0(4) . .
Zn1 O2 C1 O1 0.0(4) . .
Zn1 O2 C1 C2 -179.0(4) . .
O8 Zn1 C1 O1 118.4(3) . .
O13 Zn1 C1 O1 -112.8(3) . .
O11 Zn1 C1 O1 5.2(3) . .
O2 Zn1 C1 O1 -180.0(5) . .
O8 Zn1 C1 O2 -61.6(3) . .
O13 Zn1 C1 O2 67.1(3) . .
O1 Zn1 C1 O2 180.0(5) . .
O11 Zn1 C1 O2 -174.8(3) . .
O8 Zn1 C1 C2 113.6(19) . .
O13 Zn1 C1 C2 -117.6(19) . .
O1 Zn1 C1 C2 -4.8(18) . .
O11 Zn1 C1 C2 0(2) . .
O2 Zn1 C1 C2 175(2) . .
O1 C1 C2 C3 -1.2(7) . .
O2 C1 C2 C3 177.9(5) . .
Zn1 C1 C2 C3 3(2) . .
O1 C1 C2 C7 175.9(5) . .
O2 C1 C2 C7 -5.0(7) . .
C7 C2 C3 C4 1.0(9) . .
C1 C2 C3 C4 178.1(5) . .
C2 C3 C4 C5 2.6(9) . .
C3 C4 C5 C6 -3.7(9) . .
C3 C4 C5 C8 -178.9(5) . .
C4 C5 C6 C7 1.5(9) . .
C8 C5 C6 C7 176.9(6) . .
C3 C2 C7 C6 -3.1(9) . .
C1 C2 C7 C6 179.7(5) . .
C5 C6 C7 C2 1.9(10) . .
C6 C5 C8 C9 49.0(8) . .
C4 C5 C8 C9 -136.0(7) . .
C6 C5 C8 C40 -132.2(7) . .
C4 C5 C8 C40 42.8(8) . .
C40 C8 C9 C10 0.8(9) . .
C5 C8 C9 C10 179.7(5) . .
C8 C9 C10 C11 0.8(9) . .
C9 C10 C11 C39 -1.5(8) . .
C9 C10 C11 C12 177.3(5) . .
Zn2 O4 C12 O3 -3.7(6) . .
Zn2 O4 C12 C11 176.9(3) . .
C39 C11 C12 O3 -5.1(8) . .
C10 C11 C12 O3 176.1(6) . .
C39 C11 C12 O4 174.4(5) . .
C10 C11 C12 O4 -4.4(7) . .
Zn2 O5 C13 O7 11.3(6) . 2_757
Zn2 O5 C13 C14 -168.4(3) . .
O5 C13 C14 C19 -4.3(6) . .
O7 C13 C14 C19 176.0(4) 2_757 .
O5 C13 C14 C15 176.8(4) . .
O7 C13 C14 C15 -2.9(6) 2_757 .
C19 C14 C15 C16 0.9(8) . .
C13 C14 C15 C16 179.8(5) . .
C14 C15 C16 C17 -1.3(9) . .
C15 C16 C17 C18 -0.2(8) . .
C15 C16 C17 C20 -178.9(5) . .
C16 C17 C18 C19 2.2(8) . .
C20 C17 C18 C19 -179.1(5) . .
C17 C18 C19 C14 -2.7(8) . .
C15 C14 C19 C18 1.1(8) . .
C13 C14 C19 C18 -177.8(5) . .
C16 C17 C20 C25 147.7(5) . .
C18 C17 C20 C25 -30.9(7) . .
C16 C17 C20 C21 -33.2(7) . .
C18 C17 C20 C21 148.2(5) . .
C25 C20 C21 C22 0.4(8) . .
C17 C20 C21 C22 -178.7(5) . .
C20 C21 C22 C23 -0.3(8) . .
C21 C22 C23 C24 0.5(7) . .
C21 C22 C23 C26 178.5(4) . .
C22 C23 C24 C25 -0.8(7) . .
C26 C23 C24 C25 -178.8(5) . .
C23 C24 C25 C20 1.0(9) . .
C21 C20 C25 C24 -0.8(8) . .
C17 C20 C25 C24 178.4(5) . .
C24 C23 C26 C37 -37.1(6) . .
C22 C23 C26 C37 145.0(4) . .
C24 C23 C26 C27 141.6(4) . .
C22 C23 C26 C27 -36.4(6) . .
C37 C26 C27 C28 0.6(5) . .
C23 C26 C27 C28 -178.1(3) . .
C26 C27 C28 C27 -0.3(3) . 2_857
C26 C27 C28 C29 179.7(3) . .
C27 C28 C29 C30 42.6(3) 2_857 .
C27 C28 C29 C30 -137.4(3) . .
C27 C28 C29 C30 -137.4(3) 2_857 2_857
C27 C28 C29 C30 42.6(3) . 2_857
C30 C29 C30 C31 0.8(4) 2_857 .
C28 C29 C30 C31 -179.2(4) . .
C29 C30 C31 C32 -1.6(8) . .
C30 C31 C32 C31 0.8(4) . 2_857
C30 C31 C32 C33 -179.2(4) . .
C31 C32 C33 C34 36.0(4) . .
C31 C32 C33 C34 -144.0(4) 2_857 .
C31 C32 C33 C34 -144.0(4) . 2_857
C31 C32 C33 C34 36.0(4) 2_857 2_857
C34 C33 C34 C35 1.1(5) 2_857 .
C32 C33 C34 C35 -178.9(5) . .
C33 C34 C35 C36 -2.2(9) . .
C34 C35 C36 C35 1.1(5) . 2_857
C34 C35 C36 C38 -178.9(5) . 3
C27 C26 C37 C26 -0.3(3) . 2_857
C23 C26 C37 C26 178.4(4) . 2_857
Zn2 O6 C38 O6 -5.6(2) . 2_757
Zn2 O6 C38 C36 174.4(2) . 3_445
C10 C11 C39 C40 0.4(9) . .
C12 C11 C39 C40 -178.4(5) . .
C11 C39 C40 C8 1.2(9) . .
C9 C8 C40 C39 -1.8(9) . .
C5 C8 C40 C39 179.3(5) . .
Zn3 O9 C41 O8 3.4(6) . .
Zn3 O9 C41 C80 -176.6(3) . .
Zn1 O8 C41 O9 27.1(7) . .
Zn1 O8 C41 C80 -152.8(3) . .
Zn1 O11 C42 O10 11.3(7) . .
Zn1 O11 C42 C43 -166.5(3) . .
Zn3 O10 C42 O11 15.7(7) . .
Zn3 O10 C42 C43 -166.4(3) . .
O11 C42 C43 C48 176.1(4) . .
O10 C42 C43 C48 -1.9(6) . .
O11 C42 C43 C44 -4.2(6) . .
O10 C42 C43 C44 177.9(5) . .
C48 C43 C44 C45 0.5(8) . .
C42 C43 C44 C45 -179.2(5) . .
C43 C44 C45 C46 -1.8(9) . .
C44 C45 C46 C47 0.4(8) . .
C44 C45 C46 C49 -178.2(5) . .
C45 C46 C47 C48 2.3(8) . .
C49 C46 C47 C48 -179.2(5) . .
C46 C47 C48 C43 -3.6(8) . .
C44 C43 C48 C47 2.1(8) . .
C42 C43 C48 C47 -178.1(4) . .
C47 C46 C49 C50 145.2(5) . .
C45 C46 C49 C50 -36.3(7) . .
C47 C46 C49 C54 -36.2(7) . .
C45 C46 C49 C54 142.3(5) . .
C54 C49 C50 C51 -0.3(8) . .
C46 C49 C50 C51 178.3(5) . .
C49 C50 C51 C52 -0.9(8) . .
C50 C51 C52 C53 1.1(7) . .
C50 C51 C52 C55 -178.5(4) . .
C51 C52 C53 C54 -0.2(7) . .
C55 C52 C53 C54 179.4(4) . .
C52 C53 C54 C49 -1.0(7) . .
C50 C49 C54 C53 1.2(7) . .
C46 C49 C54 C53 -177.4(4) . .
C53 C52 C55 C73 139.5(4) . .
C51 C52 C55 C73 -40.9(6) . .
C53 C52 C55 C56 -40.4(6) . .
C51 C52 C55 C56 139.1(4) . .
C73 C55 C56 C57 2.3(6) . .
C52 C55 C56 C57 -177.8(4) . .
C55 C56 C57 C65 -2.2(6) . .
C55 C56 C57 C58 179.0(4) . .
C65 C57 C58 C59 38.2(6) . .
C56 C57 C58 C59 -143.0(4) . .
C65 C57 C58 C64 -143.2(4) . .
C56 C57 C58 C64 35.6(6) . .
C64 C58 C59 C60 1.2(7) . .
C57 C58 C59 C60 180.0(4) . .
C58 C59 C60 C61 0.4(8) . .
C59 C60 C61 C63 -2.3(8) . .
C59 C60 C61 C62 179.4(5) . .
C60 C61 C62 C79 -146.6(6) . 3_455
C63 C61 C62 C79 35.1(8) . 3_455
C60 C61 C62 C77 33.3(8) . 3_455
C63 C61 C62 C77 -145.0(6) . 3_455
C60 C61 C63 C64 2.6(8) . .
C62 C61 C63 C64 -179.0(5) . .
C61 C63 C64 C58 -1.1(9) . .
C59 C58 C64 C63 -0.8(8) . .
C57 C58 C64 C63 -179.6(5) . .
C56 C57 C65 C66 1.4(6) . .
C58 C57 C65 C66 -179.8(4) . .
C57 C65 C66 C73 -0.8(6) . .
C57 C65 C66 C67 -179.6(4) . .
C73 C66 C67 C72 147.6(4) . .
C65 C66 C67 C72 -33.6(6) . .
C73 C66 C67 C68 -34.4(6) . .
C65 C66 C67 C68 144.4(4) . .
C72 C67 C68 C69 -1.3(8) . .
C66 C67 C68 C69 -179.4(5) . .
C67 C68 C69 C70 1.0(9) . .
C68 C69 C70 C71 -0.6(8) . .
C68 C69 C70 C83 -179.9(5) . 1_455
C69 C70 C71 C72 0.5(7) . .
C83 C70 C71 C72 179.7(5) 1_455 .
C70 C71 C72 C67 -0.8(8) . .
C68 C67 C72 C71 1.2(7) . .
C66 C67 C72 C71 179.3(4) . .
C56 C55 C73 C66 -1.7(6) . .
C52 C55 C73 C66 178.4(4) . .
C65 C66 C73 C55 0.9(6) . .
C67 C66 C73 C55 179.7(4) . .
Zn3 O12 C74 O13 -23.1(9) . .
Zn3 O12 C74 C75 157.8(4) . .
Zn1 O13 C74 O12 -6.3(8) . .
Zn1 O13 C74 C75 172.8(3) . .
O12 C74 C75 C76 -173.4(6) . .
O13 C74 C75 C76 7.5(8) . .
O12 C74 C75 C78 5.7(8) . .
O13 C74 C75 C78 -173.5(5) . .
C78 C75 C76 C77 -0.1(9) . .
C74 C75 C76 C77 179.0(6) . .
C75 C76 C77 C62 -1.7(10) . 3_545
C76 C75 C78 C79 2.0(10) . .
C74 C75 C78 C79 -177.0(6) . .
C75 C78 C79 C62 -2.3(11) . 3_545
O9 C41 C80 C85 -9.1(6) . .
O8 C41 C80 C85 170.8(5) . .
O9 C41 C80 C81 173.6(4) . .
O8 C41 C80 C81 -6.5(6) . .
C85 C80 C81 C82 -0.2(8) . .
C41 C80 C81 C82 177.1(5) . .
C80 C81 C82 C83 -1.0(9) . .
C81 C82 C83 C84 1.4(8) . .
C81 C82 C83 C70 -178.9(5) . 1_655
C82 C83 C84 C85 -0.7(9) . .
C70 C83 C84 C85 179.6(5) 1_655 .
C81 C80 C85 C84 1.0(8) . .
C41 C80 C85 C84 -176.4(5) . .
C83 C84 C85 C80 -0.5(10) . .
Zn4 O15 C86 O16 0.6(14) . .
Zn4 O15 C86 C87 170.3(5) . .
Zn5 O16 C86 O15 14.8(15) . .
Zn5 O16 C86 C87 -155.4(6) . .
O15 C86 C87 C92 16.8(11) . .
O16 C86 C87 C92 -172.6(8) . .
O15 C86 C87 C88 -161.5(8) . .
O16 C86 C87 C88 9.1(11) . .
C92 C87 C88 C89 -0.2(13) . .
C86 C87 C88 C89 178.1(8) . .
C87 C88 C89 C90 -3.8(14) . .
C88 C89 C90 C91 5.3(13) . .
C88 C89 C90 C93 -174.7(8) . .
C89 C90 C91 C92 -2.8(13) . .
C93 C90 C91 C92 177.3(7) . .
C88 C87 C92 C91 2.9(12) . .
C86 C87 C92 C91 -175.4(7) . .
C90 C91 C92 C87 -1.4(13) . .
C91 C90 C93 C98 -137.9(8) . .
C89 C90 C93 C98 42.2(11) . .
C91 C90 C93 C94 39.9(11) . .
C89 C90 C93 C94 -140.0(7) . .
C98 C93 C94 C95 -2.2(11) . .
C90 C93 C94 C95 179.9(6) . .
C93 C94 C95 C96 4.8(10) . .
C94 C95 C96 C97 -2.6(10) . .
C94 C95 C96 C99 178.9(6) . .
C95 C96 C97 C98 -1.8(11) . .
C99 C96 C97 C98 176.6(7) . .
C94 C93 C98 C97 -2.3(12) . .
C90 C93 C98 C97 175.5(8) . .
C96 C97 C98 C93 4.4(13) . .
C95 C96 C99 C100 34.1(7) . .
C97 C96 C99 C100 -144.3(6) . .
C95 C96 C99 C130 -141.8(5) . .
C97 C96 C99 C130 39.8(8) . .
C130 C99 C100 C101 -1.0(6) . .
C96 C99 C100 C101 -177.0(4) . .
C99 C100 C101 C115 -0.5(6) . .
C99 C100 C101 C102 176.6(4) . .
C115 C101 C102 C114 144.9(5) . .
C100 C101 C102 C114 -32.1(6) . .
C115 C101 C102 C103 -36.3(6) . .
C100 C101 C102 C103 146.8(4) . .
C114 C102 C103 C104 -1.4(7) . .
C101 C102 C103 C104 179.7(4) . .
C102 C103 C104 C105 1.6(8) . .
C103 C104 C105 C113 -1.3(7) . .
C103 C104 C105 C106 178.4(5) . .
C113 C105 C106 C112 144.8(5) . .
C104 C105 C106 C112 -34.8(7) . .
C113 C105 C106 C107 -34.4(8) . .
C104 C105 C106 C107 146.0(5) . .
C112 C106 C107 C108 -3.0(8) . .
C105 C106 C107 C108 176.2(5) . .
C106 C107 C108 C109 1.7(9) . .
C107 C108 C109 C111 0.6(8) . .
C107 C108 C109 C110 -178.1(5) . .
Zn4 O21 C110 O20 8.0(10) 3_545 .
Zn4 O21 C110 C109 -172.0(4) 3_545 .
Zn5 O20 C110 O21 24.2(12) 3_545 .
Zn5 O20 C110 C109 -155.8(5) 3_545 .
C111 C109 C110 O21 174.5(6) . .
C108 C109 C110 O21 -6.8(9) . .
C111 C109 C110 O20 -5.5(8) . .
C108 C109 C110 O20 173.2(6) . .
C108 C109 C111 C112 -1.4(9) . .
C110 C109 C111 C112 177.3(5) . .
C109 C111 C112 C106 -0.1(9) . .
C107 C106 C112 C111 2.2(8) . .
C105 C106 C112 C111 -177.0(5) . .
C104 C105 C113 C114 0.9(8) . .
C106 C105 C113 C114 -178.7(5) . .
C103 C102 C114 C113 1.1(7) . .
C101 C102 C114 C113 180.0(5) . .
C105 C113 C114 C102 -0.9(8) . .
C100 C101 C115 C116 0.7(6) . .
C102 C101 C115 C116 -176.3(4) . .
C101 C115 C116 C130 0.6(7) . .
C101 C115 C116 C117 177.1(4) . .
C115 C116 C117 C129 149.0(5) . .
C130 C116 C117 C129 -34.4(7) . .
C115 C116 C117 C118 -30.2(6) . .
C130 C116 C117 C118 146.4(4) . .
C129 C117 C118 C119 -1.5(7) . .
C116 C117 C118 C119 177.7(5) . .
C117 C118 C119 C120 0.7(8) . .
C118 C119 C120 C128 1.2(8) . .
C118 C119 C120 C121 -179.0(5) . .
C119 C120 C121 C122 144.4(5) . .
C128 C120 C121 C122 -35.8(7) . .
C119 C120 C121 C127 -35.0(7) . .
C128 C120 C121 C127 144.8(6) . .
C127 C121 C122 C123 2.1(9) . .
C120 C121 C122 C123 -177.2(5) . .
C121 C122 C123 C124 -1.3(9) . .
C122 C123 C124 C126 0.3(9) . .
C122 C123 C124 C125 177.2(5) . .
Zn4 O23 C125 O22 6.8(8) 3_445 .
Zn4 O23 C125 C124 -176.1(3) 3_445 .
Zn5 O22 C125 O23 14.9(9) 3_445 .
Zn5 O22 C125 C124 -162.1(4) 3_445 .
C126 C124 C125 O23 -10.1(7) . .
C123 C124 C125 O23 173.0(5) . .
C126 C124 C125 O22 167.3(6) . .
C123 C124 C125 O22 -9.6(8) . .
C123 C124 C126 C127 -0.2(9) . .
C125 C124 C126 C127 -177.2(6) . .
C124 C126 C127 C121 1.2(10) . .
C122 C121 C127 C126 -2.1(9) . .
C120 C121 C127 C126 177.3(5) . .
C119 C120 C128 C129 -2.2(8) . .
C121 C120 C128 C129 178.0(5) . .
C118 C117 C129 C128 0.5(8) . .
C116 C117 C129 C128 -178.7(5) . .
C120 C128 C129 C117 1.4(8) . .
C115 C116 C130 C99 -2.1(6) . .
C117 C116 C130 C99 -178.7(4) . .
C100 C99 C130 C116 2.2(6) . .
C96 C99 C130 C116 178.3(4) . .
C136 N1 C133 O25 -178.2(13) . .
C134 N1 C133 O25 2(2) . .
C136 N1 C134 C135 70.3(13) . .
C133 N1 C134 C135 -109.6(12) . .
C133 N1 C136 C137 -119.4(11) . .
C134 N1 C136 C137 60.6(12) . .
C141 N2 C138 O26 5(2) . .
C139 N2 C138 O26 -179.7(16) . .
C141 N2 C139 C140 -66.7(12) . .
C138 N2 C139 C140 117.9(10) . .
C138 N2 C141 C142 106.4(13) . .
C139 N2 C141 C142 -68.9(15) . .
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 0.001 0.000 -0.001 12918 2745 ' '
2 -0.002 0.500 0.246 12918 2745 ' '
