#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022137.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_7022137
loop_
_publ_author_name
'Yuan, Guozan'
'Huo, Yanping'
'Nie, Xiaoli'
'Jiang, Hong'
'Liu, Bin'
'Fang, Xiaoming'
'Zhao, Fenghua'
_publ_section_title
;
 Controllable supramolecular structures and luminescent properties of
 unique trimeric Zn(II) 8-hydroxyquinolinates tuned by functional
 substituents.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2921
_journal_page_last               2929
_journal_paper_doi               10.1039/c2dt31846f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C102 H60 N18 O30 Zn3'
_chemical_formula_weight         2213.79
_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                 118.5090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0821(5)
_cell_length_b                   21.4890(4)
_cell_length_c                   16.0173(2)
_cell_measurement_reflns_used    8142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.82
_cell_measurement_theta_min      2.62
_cell_volume                     9401.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27252
_diffrn_reflns_theta_full        67.82
_diffrn_reflns_theta_max         67.82
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.8206
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+5.6820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                6505
_reflns_number_total             8142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31846f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022137
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
C1 C -0.06510(18) 0.3840(2) -0.1597(3) 0.0859(13) Uani 1 1 d .
H1 H -0.040(2) 0.364(3) -0.165(4) 0.136(19) Uiso 1 1 d .
C2 C -0.10391(15) 0.41269(16) -0.2341(2) 0.0701(9) Uani 1 1 d .
C3 C -0.14046(13) 0.44137(15) -0.2238(2) 0.0610(8) Uani 1 1 d .
H3 H -0.1685(13) 0.4622(16) -0.274(2) 0.069(10) Uiso 1 1 d .
C4 C -0.13762(11) 0.43999(14) -0.1352(2) 0.0549(7) Uani 1 1 d .
C5 C -0.09928(12) 0.41114(15) -0.0561(2) 0.0580(7) Uani 1 1 d .
C6 C -0.06306(16) 0.3838(2) -0.0719(3) 0.0794(12) Uani 1 1 d .
H6 H -0.0346(17) 0.365(2) -0.023(3) 0.108(15) Uiso 1 1 d .
C7 C -0.09593(13) 0.41094(16) 0.0383(2) 0.0608(8) Uani 1 1 d .
H7 H -0.1097(12) 0.4458(17) 0.054(2) 0.068(10) Uiso 1 1 d .
C8 C -0.07434(11) 0.36697(15) 0.10324(19) 0.0518(7) Uani 1 1 d .
H8 H -0.0627(11) 0.3311(16) 0.088(2) 0.057(9) Uiso 1 1 d .
C9 C -0.07364(10) 0.36546(13) 0.19519(19) 0.0488(6) Uani 1 1 d .
C10 C -0.10065(14) 0.40885(17) 0.2178(2) 0.0670(9) Uani 1 1 d .
H10 H -0.1166(13) 0.4402(18) 0.176(3) 0.074(10) Uiso 1 1 d .
C11 C -0.10139(14) 0.40476(17) 0.3015(2) 0.0675(9) Uani 1 1 d .
H11 H -0.1220(14) 0.4288(18) 0.310(3) 0.080(11) Uiso 1 1 d .
C12 C -0.07528(11) 0.35782(14) 0.36703(19) 0.0516(7) Uani 1 1 d .
C13 C -0.07569(12) 0.34902(16) 0.4538(2) 0.0584(8) Uani 1 1 d .
H13 H -0.0965(12) 0.3771(16) 0.465(2) 0.067(9) Uiso 1 1 d .
C14 C -0.05094(11) 0.30035(16) 0.5102(2) 0.0551(7) Uani 1 1 d .
H14 H -0.0509(13) 0.2916(16) 0.564(3) 0.071(10) Uiso 1 1 d .
C15 C -0.02307(11) 0.25966(15) 0.48691(18) 0.0504(7) Uani 1 1 d .
H15 H -0.0076(10) 0.2249(14) 0.523(2) 0.044(7) Uiso 1 1 d .
C16 C -0.01901(9) 0.26856(13) 0.40546(17) 0.0424(6) Uani 1 1 d .
C17 C -0.04796(10) 0.31631(13) 0.34139(17) 0.0432(6) Uani 1 1 d .
C18 C 0.08106(11) 0.18876(14) 0.62922(17) 0.0497(6) Uani 1 1 d .
C19 C 0.07482(14) 0.19416(17) 0.7098(2) 0.0623(8) Uani 1 1 d .
H19 H 0.0484(12) 0.1741(15) 0.710(2) 0.056(9) Uiso 1 1 d .
C20 C 0.10647(16) 0.22996(19) 0.7875(2) 0.0738(10) Uani 1 1 d .
H20 H 0.0986(14) 0.2323(18) 0.842(3) 0.087(12) Uiso 1 1 d .
C21 C 0.14504(16) 0.26146(18) 0.7904(2) 0.0695(10) Uani 1 1 d .
H21 H 0.1683(16) 0.286(2) 0.841(3) 0.101(14) Uiso 1 1 d .
C22 C 0.15289(12) 0.25998(14) 0.71035(18) 0.0554(7) Uani 1 1 d .
C23 C 0.12041(10) 0.22479(13) 0.62993(16) 0.0484(6) Uani 1 1 d .
C24 C 0.19062(13) 0.29198(16) 0.7033(2) 0.0641(8) Uani 1 1 d .
H24 H 0.2121(15) 0.316(2) 0.761(3) 0.092(12) Uiso 1 1 d .
C25 C 0.19440(13) 0.28970(16) 0.6225(2) 0.0593(8) Uani 1 1 d .
H25 H 0.2188(12) 0.3116(15) 0.619(2) 0.055(9) Uiso 1 1 d .
C26 C 0.16014(11) 0.25403(14) 0.54389(17) 0.0499(6) Uani 1 1 d .
C27 C 0.16025(11) 0.25066(16) 0.4529(2) 0.0549(7) Uani 1 1 d .
H27 H 0.1377(13) 0.2198(16) 0.410(3) 0.070(10) Uiso 1 1 d .
C28 C 0.18663(12) 0.28463(17) 0.4256(2) 0.0593(8) Uani 1 1 d .
H28 H 0.2075(17) 0.317(2) 0.467(3) 0.108(15) Uiso 1 1 d .
C29 C 0.18284(11) 0.27977(16) 0.33123(19) 0.0575(7) Uani 1 1 d .
C30 C 0.20810(12) 0.31887(18) 0.2997(2) 0.0661(9) Uani 1 1 d .
C31 C 0.20656(14) 0.3112(3) 0.2121(3) 0.0832(12) Uani 1 1 d .
H31 H 0.2238(16) 0.340(2) 0.199(3) 0.093(14) Uiso 1 1 d .
C32 C 0.17817(14) 0.2648(2) 0.1546(2) 0.0796(12) Uani 1 1 d D
C33 C 0.15151(14) 0.2256(2) 0.1800(2) 0.0701(9) Uani 1 1 d .
H33 H 0.1308(14) 0.1933(19) 0.140(3) 0.082(12) Uiso 1 1 d .
C34 C 0.15417(13) 0.23312(17) 0.2675(2) 0.0627(8) Uani 1 1 d .
H34 H 0.1328(15) 0.207(2) 0.283(3) 0.091(13) Uiso 1 1 d .
C35 C 0.05693(9) 0.11644(13) 0.27725(16) 0.0419(6) Uani 1 1 d .
C36 C 0.04393(10) 0.10631(15) 0.18271(18) 0.0499(7) Uani 1 1 d .
H36 H 0.0385(11) 0.1407(15) 0.146(2) 0.050(8) Uiso 1 1 d .
C37 C 0.04263(11) 0.04579(16) 0.14883(19) 0.0571(8) Uani 1 1 d .
H37 H 0.0320(14) 0.0434(18) 0.085(3) 0.084(11) Uiso 1 1 d .
C38 C 0.05486(12) -0.00478(17) 0.2059(2) 0.0582(7) Uani 1 1 d .
H38 H 0.0545(15) -0.044(2) 0.184(3) 0.098(13) Uiso 1 1 d .
C39 C 0.07148(10) 0.00317(14) 0.30424(18) 0.0496(6) Uani 1 1 d .
C40 C 0.07216(9) 0.06395(13) 0.33937(16) 0.0416(6) Uani 1 1 d .
C41 C 0.08859(13) -0.04511(16) 0.3713(2) 0.0614(8) Uani 1 1 d .
H41 H 0.0900(15) -0.083(2) 0.348(3) 0.095(13) Uiso 1 1 d .
C42 C 0.10658(12) -0.03239(16) 0.4652(2) 0.0580(7) Uani 1 1 d .
H42 H 0.1187(14) -0.0622(19) 0.503(3) 0.080(12) Uiso 1 1 d .
C43 C 0.10720(10) 0.02890(13) 0.49636(18) 0.0464(6) Uani 1 1 d .
C44 C 0.12889(11) 0.04545(15) 0.59670(19) 0.0515(7) Uani 1 1 d .
H44 H 0.1206(12) 0.0823(17) 0.606(2) 0.061(9) Uiso 1 1 d .
C45 C 0.15824(12) 0.01101(16) 0.6692(2) 0.0570(7) Uani 1 1 d .
H45 H 0.1661(17) -0.028(2) 0.657(3) 0.108(15) Uiso 1 1 d .
C46 C 0.18002(10) 0.03045(14) 0.76894(18) 0.0504(6) Uani 1 1 d .
C47 C 0.18438(12) 0.09345(16) 0.7927(2) 0.0597(8) Uani 1 1 d .
H47 H 0.1735(13) 0.1240(18) 0.742(3) 0.081(11) Uiso 1 1 d .
C48 C 0.20368(12) 0.11435(18) 0.8850(2) 0.0632(8) Uani 1 1 d .
H48 H 0.2095(13) 0.1563(18) 0.894(3) 0.075(11) Uiso 1 1 d .
C49 C 0.21837(11) 0.07091(17) 0.95641(19) 0.0591(8) Uani 1 1 d .
C50 C 0.21486(11) 0.00891(17) 0.9390(2) 0.0589(8) Uani 1 1 d .
H50 H 0.2257(12) -0.0163(16) 0.987(2) 0.061(9) Uiso 1 1 d .
C51 C 0.19691(11) -0.01063(15) 0.84651(19) 0.0550(7) Uani 1 1 d .
N1 N -0.10680(19) 0.41344(19) -0.3290(3) 0.0964(11) Uani 1 1 d DU
N2 N -0.17760(10) 0.46975(14) -0.12663(19) 0.0637(7) Uani 1 1 d .
N3 N -0.04822(8) 0.32029(10) 0.25522(14) 0.0426(5) Uani 1 1 d .
N4 N 0.12494(8) 0.22237(11) 0.54924(13) 0.0458(5) Uani 1 1 d .
N5 N 0.23732(12) 0.37127(19) 0.3593(2) 0.0822(10) Uani 1 1 d .
N6 N 0.1749(9) 0.2515(10) 0.0607(10) 0.097(4) Uani 0.60 1 d P
N6A N 0.1757(17) 0.2652(19) 0.0617(18) 0.134(9) Uani 0.40 1 d PDU
N7 N 0.08834(7) 0.07554(10) 0.43394(13) 0.0421(5) Uani 1 1 d .
N8 N 0.19676(13) -0.07829(15) 0.8337(2) 0.0804(9) Uani 1 1 d .
N9 N 0.23829(11) 0.09225(18) 1.05483(19) 0.0734(8) Uani 1 1 d .
O1 O -0.19259(11) 0.44508(15) -0.0771(2) 0.0924(8) Uani 1 1 d .
O2 O -0.19405(10) 0.51774(14) -0.1699(2) 0.0913(8) Uani 1 1 d .
O3A O -0.1377(9) 0.4445(13) -0.3874(15) 0.108(5) Uani 0.60 1 d PU
O4 O -0.0660(6) 0.4020(6) -0.3266(11) 0.109(3) Uani 0.40 1 d PU
O4A O -0.0805(4) 0.3787(4) -0.3442(7) 0.114(3) Uani 0.60 1 d PDU
O5 O 0.01066(6) 0.23607(9) 0.38365(11) 0.0435(4) Uani 1 1 d .
O6 O 0.05359(7) 0.15387(9) 0.55647(12) 0.0510(5) Uani 1 1 d .
O7 O 0.21894(13) 0.40497(17) 0.3941(2) 0.1086(11) Uani 1 1 d .
O8 O 0.27844(12) 0.3771(2) 0.3703(3) 0.1321(14) Uani 1 1 d .
O9 O 0.2003(5) 0.2838(7) 0.0392(10) 0.126(4) Uani 0.60 1 d P
O9A O 0.1879(8) 0.3109(12) 0.0319(14) 0.138(8) Uani 0.40 1 d PDU
O10 O 0.1525(9) 0.2057(11) 0.0177(14) 0.121(5) Uani 0.60 1 d P
O10A O 0.1517(13) 0.2225(18) 0.008(2) 0.135(9) Uani 0.40 1 d PDU
O11 O 0.05703(6) 0.17242(8) 0.31377(11) 0.0424(4) Uani 1 1 d .
O12 O 0.20525(16) -0.09827(14) 0.7710(2) 0.1201(12) Uani 1 1 d .
O13 O 0.19547(16) -0.11148(14) 0.8922(2) 0.1247(13) Uani 1 1 d .
O14 O 0.24446(12) 0.05427(17) 1.11586(17) 0.1042(10) Uani 1 1 d .
O15 O 0.24828(14) 0.14667(19) 1.0717(2) 0.1154(11) Uani 1 1 d .
Zn1 Zn 0.067574(12) 0.168010(17) 0.44910(2) 0.04324(12) Uani 1 1 d .
Zn2 Zn 0.0000 0.24381(2) 0.2500 0.04150(14) Uani 1 2 d S
O3 O -0.1436(12) 0.435(2) -0.399(2) 0.111(9) Uani 0.40 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
C2 C1 C6 118.7(3) . .
C2 C1 H1 124(3) . .
C6 C1 H1 117(3) . .
C3 C2 C1 122.2(3) . .
C3 C2 N1 118.2(3) . .
C1 C2 N1 119.6(3) . .
C2 C3 C4 117.7(3) . .
C2 C3 H3 126(2) . .
C4 C3 H3 117(2) . .
C3 C4 C5 123.2(3) . .
C3 C4 N2 116.6(3) . .
C5 C4 N2 120.2(3) . .
C6 C5 C4 115.7(3) . .
C6 C5 C7 121.3(3) . .
C4 C5 C7 123.0(3) . .
C1 C6 C5 122.4(3) . .
C1 C6 H6 115(3) . .
C5 C6 H6 123(3) . .
C8 C7 C5 124.9(3) . .
C8 C7 H7 119(2) . .
C5 C7 H7 117(2) . .
C7 C8 C9 124.4(3) . .
C7 C8 H8 120(2) . .
C9 C8 H8 115(2) . .
N3 C9 C10 121.2(2) . .
N3 C9 C8 117.6(2) . .
C10 C9 C8 121.2(3) . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 121(2) . .
C9 C10 H10 119(2) . .
C10 C11 C12 120.7(3) . .
C10 C11 H11 118(2) . .
C12 C11 H11 120(2) . .
C11 C12 C13 124.1(3) . .
C11 C12 C17 116.6(2) . .
C13 C12 C17 119.3(3) . .
C14 C13 C12 119.4(3) . .
C14 C13 H13 126(2) . .
C12 C13 H13 115(2) . .
C13 C14 C15 122.0(3) . .
C13 C14 H14 123(2) . .
C15 C14 H14 114(2) . .
C16 C15 C14 120.8(3) . .
C16 C15 H15 116.9(17) . .
C14 C15 H15 122.3(17) . .
O5 C16 C15 124.2(2) . .
O5 C16 C17 117.9(2) . .
C15 C16 C17 117.9(2) . .
N3 C17 C12 122.1(2) . .
N3 C17 C16 117.7(2) . .
C12 C17 C16 120.2(2) . .
O6 C18 C19 123.5(3) . .
O6 C18 C23 120.4(2) . .
C19 C18 C23 116.0(3) . .
C20 C19 C18 121.3(3) . .
C20 C19 H19 120(2) . .
C18 C19 H19 119(2) . .
C21 C20 C19 122.8(3) . .
C21 C20 H20 121(2) . .
C19 C20 H20 116(2) . .
C20 C21 C22 119.2(3) . .
C20 C21 H21 128(3) . .
C22 C21 H21 113(3) . .
C24 C22 C21 124.9(3) . .
C24 C22 C23 116.5(3) . .
C21 C22 C23 118.6(3) . .
N4 C23 C22 122.0(3) . .
N4 C23 C18 116.2(2) . .
C22 C23 C18 121.8(2) . .
C25 C24 C22 120.9(3) . .
C25 C24 H24 126(2) . .
C22 C24 H24 113(2) . .
C24 C25 C26 119.7(3) . .
C24 C25 H25 120(2) . .
C26 C25 H25 120(2) . .
N4 C26 C25 120.7(3) . .
N4 C26 C27 115.7(2) . .
C25 C26 C27 123.5(3) . .
C28 C27 C26 126.9(3) . .
C28 C27 H27 120(2) . .
C26 C27 H27 114(2) . .
C27 C28 C29 123.1(3) . .
C27 C28 H28 120(3) . .
C29 C28 H28 117(3) . .
C30 C29 C34 116.0(3) . .
C30 C29 C28 123.2(3) . .
C34 C29 C28 120.8(3) . .
C31 C30 C29 122.6(3) . .
C31 C30 N5 117.2(3) . .
C29 C30 N5 120.3(3) . .
C32 C31 C30 118.0(4) . .
C32 C31 H31 128(3) . .
C30 C31 H31 114(3) . .
C31 C32 C33 122.5(3) . .
C31 C32 N6A 112.9(13) . .
C33 C32 N6A 124.3(13) . .
C31 C32 N6 122.4(7) . .
C33 C32 N6 115.0(7) . .
N6A C32 N6 12(2) . .
C32 C33 C34 118.6(4) . .
C32 C33 H33 124(2) . .
C34 C33 H33 117(2) . .
C33 C34 C29 122.3(4) . .
C33 C34 H34 118(2) . .
C29 C34 H34 119(2) . .
O11 C35 C36 123.9(2) . .
O11 C35 C40 118.4(2) . .
C36 C35 C40 117.7(2) . .
C35 C36 C37 120.5(3) . .
C35 C36 H36 116.8(19) . .
C37 C36 H36 122.5(19) . .
C38 C37 C36 122.5(3) . .
C38 C37 H37 123(2) . .
C36 C37 H37 114(2) . .
C37 C38 C39 119.4(3) . .
C37 C38 H38 123(3) . .
C39 C38 H38 118(3) . .
C41 C39 C38 124.6(3) . .
C41 C39 C40 116.7(2) . .
C38 C39 C40 118.8(3) . .
N7 C40 C39 122.2(2) . .
N7 C40 C35 116.8(2) . .
C39 C40 C35 120.9(2) . .
C42 C41 C39 120.3(3) . .
C42 C41 H41 124(3) . .
C39 C41 H41 115(3) . .
C41 C42 C43 120.6(3) . .
C41 C42 H42 117(3) . .
C43 C42 H42 122(3) . .
N7 C43 C42 120.7(2) . .
N7 C43 C44 116.6(2) . .
C42 C43 C44 122.7(3) . .
C45 C44 C43 126.8(3) . .
C45 C44 H44 120(2) . .
C43 C44 H44 113(2) . .
C44 C45 C46 124.6(3) . .
C44 C45 H45 118(3) . .
C46 C45 H45 117(3) . .
C47 C46 C51 115.0(3) . .
C47 C46 C45 120.5(3) . .
C51 C46 C45 124.6(3) . .
C48 C47 C46 123.0(3) . .
C48 C47 H47 118(2) . .
C46 C47 H47 119(2) . .
C49 C48 C47 118.2(3) . .
C49 C48 H48 125(2) . .
C47 C48 H48 116(2) . .
C50 C49 C48 122.3(3) . .
C50 C49 N9 118.7(3) . .
C48 C49 N9 119.0(3) . .
C49 C50 C51 118.3(3) . .
C49 C50 H50 118(2) . .
C51 C50 H50 123(2) . .
C50 C51 C46 123.3(3) . .
C50 C51 N8 115.2(3) . .
C46 C51 N8 121.5(3) . .
O3A N1 O4A 124.2(16) . .
O3A N1 O3 13(4) . .
O4A N1 O3 118(2) . .
O3A N1 O4 123.8(16) . .
O4A N1 O4 29.8(7) . .
O3 N1 O4 125(2) . .
O3A N1 C2 116.6(15) . .
O4A N1 C2 118.9(6) . .
O3 N1 C2 121(2) . .
O4 N1 C2 113.3(8) . .
O2 N2 O1 123.8(3) . .
O2 N2 C4 117.7(3) . .
O1 N2 C4 118.6(3) . .
C9 N3 C17 119.1(2) . .
C9 N3 Zn2 133.03(16) . .
C17 N3 Zn2 107.80(16) . .
C26 N4 C23 120.2(2) . .
C26 N4 Zn1 131.61(16) . .
C23 N4 Zn1 108.14(18) . .
O8 N5 O7 124.6(4) . .
O8 N5 C30 117.1(4) . .
O7 N5 C30 118.3(3) . .
O10A N6 O10 17(4) . .
O10A N6 O9 114(2) . .
O10 N6 O9 125.2(17) . .
O10A N6 C32 129(3) . .
O10 N6 C32 118.3(13) . .
O9 N6 C32 115.8(12) . .
O10A N6 O9A 117(3) . .
O10 N6 O9A 133.8(18) . .
O9 N6 O9A 27.0(10) . .
C32 N6 O9A 104.6(15) . .
O9 N6A O10A 110(3) . .
O9 N6A O9A 33.5(15) . .
O10A N6A O9A 121(2) . .
O9 N6A C32 131(3) . .
O10A N6A C32 115(2) . .
O9A N6A C32 122(2) . .
O9 N6A O10 116(3) . .
O10A N6A O10 13(3) . .
O9A N6A O10 133(2) . .
C32 N6A O10 105(2) . .
C43 N7 C40 119.2(2) . .
C43 N7 Zn1 131.29(17) . .
C40 N7 Zn1 108.82(17) . .
O13 N8 O12 122.2(4) . .
O13 N8 C51 118.7(3) . .
O12 N8 C51 118.2(3) . .
O15 N9 O14 123.0(3) . .
O15 N9 C49 118.4(3) . .
O14 N9 C49 118.6(3) . .
O4A O4 N1 70(2) . .
O4 O4A N1 80(2) . .
C16 O5 Zn2 116.99(15) . .
C16 O5 Zn1 138.04(14) . .
Zn2 O5 Zn1 104.79(7) . .
C18 O6 Zn1 111.42(17) . .
O9A O9 N6A 87(3) . .
O9A O9 N6 99(4) . .
N6A O9 N6 13(4) . .
O9A O9 O10A 104(4) . .
N6A O9 O10A 38.1(18) . .
N6 O9 O10A 29.5(12) . .
O9 O9A N6A 60(3) . .
O9 O9A N6 54(4) . .
N6A O9A N6 7(2) . .
O10A O10 N6 52(6) . .
O10A O10 N6A 46(6) . .
N6 O10 N6A 6(3) . .
O10 O10A N6 111(9) . .
O10 O10A N6A 121(8) . .
N6 O10A N6A 10(4) . .
O10 O10A O9 131(9) . .
N6 O10A O9 36.1(18) . .
N6A O10A O9 32.2(15) . .
C35 O11 Zn1 112.94(14) . .
C35 O11 Zn2 126.36(14) . .
Zn1 O11 Zn2 102.25(7) . .
O6 Zn1 O11 159.81(8) . .
O6 Zn1 N4 83.13(8) . .
O11 Zn1 N4 115.81(8) . .
O6 Zn1 N7 99.13(8) . .
O11 Zn1 N7 79.99(7) . .
N4 Zn1 N7 114.36(8) . .
O6 Zn1 O5 93.29(7) . .
O11 Zn1 O5 76.79(6) . .
N4 Zn1 O5 101.31(8) . .
N7 Zn1 O5 143.28(7) . .
O5 Zn2 O5 170.51(11) 2 .
O5 Zn2 O11 76.14(6) 2 2
O5 Zn2 O11 97.11(7) . 2
O5 Zn2 O11 97.11(7) 2 .
O5 Zn2 O11 76.14(6) . .
O11 Zn2 O11 91.24(9) 2 .
O5 Zn2 N3 78.19(7) 2 2
O5 Zn2 N3 108.99(7) . 2
O11 Zn2 N3 153.79(6) 2 2
O11 Zn2 N3 97.09(7) . 2
O5 Zn2 N3 108.99(7) 2 .
O5 Zn2 N3 78.19(7) . .
O11 Zn2 N3 97.09(7) 2 .
O11 Zn2 N3 153.79(6) . .
N3 Zn2 N3 86.29(11) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.372(5) .
C1 C6 1.378(5) .
C1 H1 0.92(6) .
C2 C3 1.370(5) .
C2 N1 1.479(4) .
C3 C4 1.379(4) .
C3 H3 0.97(4) .
C4 C5 1.403(4) .
C4 N2 1.461(4) .
C5 C6 1.395(5) .
C5 C7 1.465(4) .
C6 H6 0.94(5) .
C7 C8 1.326(4) .
C7 H7 0.95(4) .
C8 C9 1.463(4) .
C8 H8 0.93(3) .
C9 N3 1.329(4) .
C9 C10 1.413(4) .
C10 C11 1.356(4) .
C10 H10 0.91(4) .
C11 C12 1.402(4) .
C11 H11 0.89(4) .
C12 C13 1.409(4) .
C12 C17 1.421(4) .
C13 C14 1.356(5) .
C13 H13 0.96(4) .
C14 C15 1.401(4) .
C14 H14 0.88(3) .
C15 C16 1.383(3) .
C15 H15 0.93(3) .
C16 O5 1.330(3) .
C16 C17 1.426(4) .
C17 N3 1.379(3) .
C18 O6 1.303(3) .
C18 C19 1.398(4) .
C18 C23 1.443(4) .
C19 C20 1.393(5) .
C19 H19 0.93(3) .
C20 C21 1.358(6) .
C20 H20 1.01(4) .
C21 C22 1.416(4) .
C21 H21 0.94(5) .
C22 C24 1.410(5) .
C22 C23 1.417(4) .
C23 N4 1.366(3) .
C24 C25 1.355(4) .
C24 H24 0.99(4) .
C25 C26 1.424(4) .
C25 H25 0.92(3) .
C26 N4 1.326(4) .
C26 C27 1.461(4) .
C27 C28 1.318(4) .
C27 H27 0.97(4) .
C28 C29 1.464(4) .
C28 H28 0.97(5) .
C29 C30 1.398(4) .
C29 C34 1.404(5) .
C30 C31 1.391(5) .
C30 N5 1.475(5) .
C31 C32 1.360(6) .
C31 H31 0.91(4) .
C32 C33 1.373(6) .
C32 N6A 1.453(18) .
C32 N6 1.486(14) .
C33 C34 1.374(4) .
C33 H33 0.95(4) .
C34 H34 0.98(4) .
C35 O11 1.337(3) .
C35 C36 1.386(3) .
C35 C40 1.427(4) .
C36 C37 1.402(4) .
C36 H36 0.91(3) .
C37 C38 1.353(5) .
C37 H37 0.91(4) .
C38 C39 1.414(4) .
C38 H38 0.92(4) .
C39 C41 1.403(4) .
C39 C40 1.418(4) .
C40 N7 1.372(3) .
C41 C42 1.359(4) .
C41 H41 0.91(4) .
C42 C43 1.405(4) .
C42 H42 0.84(4) .
C43 N7 1.337(3) .
C43 C44 1.459(4) .
C44 C45 1.310(4) .
C44 H44 0.87(4) .
C45 C46 1.467(4) .
C45 H45 0.91(5) .
C46 C47 1.395(4) .
C46 C51 1.406(4) .
C47 C48 1.380(4) .
C47 H47 0.97(4) .
C48 C49 1.374(5) .
C48 H48 0.92(4) .
C49 C50 1.355(5) .
C49 N9 1.465(4) .
C50 C51 1.376(4) .
C50 H50 0.86(3) .
C51 N8 1.468(4) .
N1 O3A 1.178(15) .
N1 O4A 1.214(10) .
N1 O3 1.252(19) .
N1 O4 1.274(17) .
N2 O2 1.211(4) .
N2 O1 1.216(3) .
N3 Zn2 2.253(2) .
N4 Zn1 2.094(2) .
N5 O8 1.210(4) .
N5 O7 1.211(5) .
N6 O10A 1.02(4) .
N6 O10 1.211(13) .
N6 O9 1.216(17) .
N6 O9A 1.48(4) .
N6A O9 1.06(4) .
N6A O10A 1.23(2) .
N6A O9A 1.227(19) .
N6A O10 1.47(5) .
N7 Zn1 2.139(2) .
N8 O13 1.194(4) .
N8 O12 1.230(4) .
N9 O15 1.207(4) .
N9 O14 1.216(4) .
O4 O4A 0.642(16) .
O5 Zn2 2.0107(15) .
O5 Zn1 2.1440(18) .
O6 Zn1 1.9880(17) .
O9 O9A 0.68(3) .
O9 O10A 1.88(4) .
O10 O10A 0.39(6) .
O11 Zn1 2.0340(15) .
O11 Zn2 2.1933(18) .
Zn2 O5 2.0107(15) 2
Zn2 O11 2.1933(18) 2
Zn2 N3 2.253(2) 2
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 0.000 0.500 -0.011 160 18 ' '
2 0.500 0.000 0.020 160 18 ' '
3 0.458 0.354 0.075 19 1 ' '
4 0.958 0.854 0.075 19 1 ' '
5 0.500 0.224 0.250 17 1 ' '
6 1.000 0.724 0.250 17 1 ' '
7 0.042 0.854 0.424 19 1 ' '
8 0.542 0.354 0.424 19 1 ' '
9 0.458 0.646 0.575 19 1 ' '
10 0.958 0.146 0.575 19 1 ' '
11 0.500 0.776 0.750 18 1 ' '
12 1.000 0.276 0.750 18 1 ' '
13 0.042 0.146 0.924 19 1 ' '
14 0.542 0.646 0.924 19 1 ' '
