#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032803.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_7032803
loop_
_publ_author_name
'Zhang, Liyan'
'Sun, Liying'
'Li, Xinyuan'
'Tian, Yulan'
'Yuan, Guozan'
_publ_section_title
;
 Five 8-hydroxyquinolinate-based coordination polymers with tunable
 structures and photoluminescent properties for sensing nitroaromatics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/c4dt02897j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C120 H84 N18 O6 Zn3'
_chemical_formula_sum            'C120 H84 N18 O6 Zn3'
_chemical_formula_weight         2070.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.184(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.440(3)
_cell_length_b                   23.641(4)
_cell_length_c                   15.858(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5112.9(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20936
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0949P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4423
_reflns_number_total             8952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02897j2.cif
_cod_data_source_block           platon-sr
_cod_depositor_comments
'Adding full bibliography for 7032803--7032807.cif.'
_cod_original_cell_volume        5113.2(17)
_cod_database_code               7032803
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31'-H31'
 0.95 with sigma of 0.001
 H31'-C32' \\sim H31'-N5'
 with sigma of 0.001
3. Restrained planarity
 C32', C31', N5', H31'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C31')
Uanis(C33) = Uanis(C33')
Uanis(C34) = Uanis(C34')
Uanis(C35) = Uanis(C35')
Uanis(N5) = Uanis(N5')
Uanis(C32) = Uanis(C32')
5. Others
 Sof(C32')=Sof(H32')=Sof(C33')=Sof(C34')=Sof(H34')=Sof(C35')=Sof(H35')=
 Sof(N5')=Sof(C31')=Sof(H31')=1-FVAR(1)
 Sof(C33)=Sof(C32)=Sof(H32)=Sof(C34)=Sof(H34)=Sof(C31)=Sof(H31)=Sof(N5)=
 Sof(C35)=Sof(H35)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C36(H36), C37(H37),
  C39(H39), C40(H40), C42(H42), C43(H43), C46(H46), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C32(H32), C34(H34),
  C31(H31), C35(H35), C32'(H32'), C34'(H34'), C35'(H35')
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.5000 0.0365(3) Uani 1 2 d S T P . .
Zn2 Zn 0.79309(5) 0.38937(3) 0.93710(4) 0.0496(2) Uani 1 1 d . . . . .
O1 O 0.0542(3) 0.42178(15) 0.5423(2) 0.0405(9) Uani 1 1 d . . . . .
O2 O 0.8321(3) 0.33179(17) 1.0286(2) 0.0489(11) Uani 1 1 d . . . . .
O3 O 0.8581(3) 0.44263(18) 0.8798(2) 0.0517(11) Uani 1 1 d . . . . .
N1 N 0.1591(3) 0.51763(19) 0.5632(3) 0.0368(11) Uani 1 1 d . . . . .
N2 N 0.6422(4) 0.4005(2) 0.8756(3) 0.0615(15) Uani 1 1 d . . . . .
N3 N 0.0280(6) 0.2147(3) 0.6325(4) 0.101(3) Uani 1 1 d . . . . .
N4 N 0.7965(4) 0.3115(3) 0.8554(3) 0.0679(17) Uani 1 1 d . . . . .
N6 N 0.9585(13) 0.2786(5) 1.3426(6) 0.160(7) Uani 1 1 d . . . . .
N7 N 0.8075(4) 0.4623(2) 1.0240(3) 0.0520(14) Uani 1 1 d . . . . .
N8 N 0.8425(6) 0.7797(3) 1.0417(5) 0.092(2) Uani 1 1 d . . . . .
N9 N 0.9862(4) 0.5147(2) 0.6354(3) 0.0435(12) Uani 1 1 d . . . . .
C1 C 0.2116(5) 0.5643(3) 0.5703(4) 0.0496(16) Uani 1 1 d . . . . .
C2 C 0.3088(5) 0.5677(3) 0.6289(4) 0.0566(17) Uani 1 1 d . . . . .
H2 H 0.3446 0.6020 0.6344 0.068 Uiso 1 1 calc R . . . .
C3 C 0.3504(5) 0.5223(3) 0.6767(4) 0.0537(16) Uani 1 1 d . . . . .
H3 H 0.4158 0.5253 0.7166 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3018(5) 0.4710(3) 0.6703(3) 0.0425(14) Uani 1 1 d . . . . .
C5 C 0.3392(4) 0.4214(3) 0.7197(3) 0.0446(15) Uani 1 1 d . . . . .
C6 C 0.2785(5) 0.3753(3) 0.7113(3) 0.0488(16) Uani 1 1 d . . . . .
H6 H 0.3041 0.3430 0.7468 0.059 Uiso 1 1 calc R . . . .
C7 C 0.1804(5) 0.3731(2) 0.6529(3) 0.0424(15) Uani 1 1 d . . . . .
C8 C 0.1410(4) 0.4210(2) 0.5987(3) 0.0336(13) Uani 1 1 d . . . . .
C9 C 0.2032(4) 0.4706(2) 0.6122(3) 0.0383(14) Uani 1 1 d . . . . .
C10 C 0.1627(5) 0.6150(3) 0.5154(4) 0.0626(18) Uani 1 1 d . . . . .
H10A H 0.1218 0.6024 0.4560 0.094 Uiso 1 1 calc GR . . . .
H10B H 0.2130 0.6412 0.5098 0.094 Uiso 1 1 calc GR . . . .
H10C H 0.1217 0.6342 0.5450 0.094 Uiso 1 1 calc GR . . . .
C11 C 0.6151(5) 0.4254(3) 0.7956(4) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.6644 0.4385 0.7729 0.077 Uiso 1 1 calc R . . . .
C12 C 0.5191(5) 0.4326(3) 0.7455(4) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.5040 0.4499 0.6885 0.078 Uiso 1 1 calc R . . . .
C13 C 0.4421(5) 0.4156(3) 0.7748(4) 0.0486(15) Uani 1 1 d . . . . .
C14 C 0.4713(5) 0.3910(3) 0.8599(4) 0.0612(19) Uani 1 1 d . . . . .
H14 H 0.4241 0.3793 0.8862 0.073 Uiso 1 1 calc R . . . .
C15 C 0.5716(5) 0.3841(3) 0.9054(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.5902 0.3662 0.9621 0.080 Uiso 1 1 calc R . . . .
C16 C 0.0260(6) 0.2449(3) 0.5632(5) 0.079(2) Uani 1 1 d . . . . .
H16 H -0.0096 0.2298 0.5062 0.095 Uiso 1 1 calc R . . . .
C17 C 0.0704(5) 0.2963(3) 0.5644(4) 0.0579(18) Uani 1 1 d . . . . .
H17 H 0.0641 0.3153 0.5100 0.069 Uiso 1 1 calc R . . . .
C18 C 0.1243(5) 0.3204(2) 0.6451(4) 0.0491(16) Uani 1 1 d . . . . .
C19 C 0.1263(7) 0.2897(3) 0.7207(4) 0.084(3) Uani 1 1 d . . . . .
H19 H 0.1593 0.3044 0.7786 0.101 Uiso 1 1 calc R . . . .
C20 C 0.0804(9) 0.2382(4) 0.7110(6) 0.129(4) Uani 1 1 d . . . . .
H20 H 0.0860 0.2175 0.7637 0.155 Uiso 1 1 calc R . . . .
C21 C 0.7811(7) 0.3019(4) 0.7676(4) 0.098(3) Uani 1 1 d . . . . .
C22 C 0.7753(10) 0.2475(5) 0.7350(6) 0.150(5) Uani 1 1 d . . . . .
H22 H 0.7622 0.2419 0.6729 0.180 Uiso 1 1 calc R . . . .
C23 C 0.7878(10) 0.2024(5) 0.7885(7) 0.150(6) Uani 1 1 d . . . . .
H23 H 0.7787 0.1654 0.7637 0.181 Uiso 1 1 calc R . . . .
C24 C 0.8151(6) 0.2100(3) 0.8846(5) 0.076(2) Uani 1 1 d . . . . .
C25 C 0.8428(6) 0.1658(3) 0.9486(5) 0.076(2) Uani 1 1 d . . . . .
C26 C 0.8669(6) 0.1803(3) 1.0359(5) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.8862 0.1511 1.0794 0.090 Uiso 1 1 calc R . . . .
C27 C 0.8648(5) 0.2363(3) 1.0656(4) 0.0516(16) Uani 1 1 d . . . . .
C28 C 0.8365(4) 0.2795(3) 1.0055(3) 0.0433(14) Uani 1 1 d . . . . .
C29 C 0.8138(5) 0.2653(3) 0.9121(4) 0.0572(18) Uani 1 1 d . . . . .
C30 C 0.7706(9) 0.3526(4) 0.7070(5) 0.137(5) Uani 1 1 d . . . . .
H30A H 0.7010 0.3589 0.6739 0.206 Uiso 1 1 calc GR . . . .
H30B H 0.8060 0.3456 0.6649 0.206 Uiso 1 1 calc GR . . . .
H30C H 0.7978 0.3861 0.7430 0.206 Uiso 1 1 calc GR . . . .
C36 C 1.0196(13) 0.2538(6) 1.3094(9) 0.156(7) Uani 1 1 d . . . . .
H36 H 1.0854 0.2474 1.3461 0.187 Uiso 1 1 calc R . . . .
C37 C 0.9888(8) 0.2366(4) 1.2199(6) 0.101(3) Uani 1 1 d . . . . .
H37 H 1.0324 0.2151 1.1989 0.122 Uiso 1 1 calc R . . . .
C38 C 0.8978(6) 0.2497(3) 1.1617(5) 0.063(2) Uani 1 1 d . . . . .
C39 C 0.8392(7) 0.2783(3) 1.1990(4) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.7754 0.2894 1.1626 0.092 Uiso 1 1 calc R . . . .
C40 C 0.8708(10) 0.2915(4) 1.2888(5) 0.120(4) Uani 1 1 d . . . . .
H40 H 0.8271 0.3108 1.3125 0.143 Uiso 1 1 calc R . . . .
C41 C 0.7811(5) 0.4695(3) 1.0968(4) 0.0602(19) Uani 1 1 d . . . . .
C42 C 0.7859(6) 0.5236(3) 1.1343(4) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.7689 0.5285 1.1868 0.086 Uiso 1 1 calc R . . . .
C43 C 0.8141(6) 0.5685(3) 1.0972(4) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.8160 0.6049 1.1230 0.083 Uiso 1 1 calc R . . . .
C44 C 0.8413(5) 0.5615(3) 1.0193(4) 0.0602(19) Uani 1 1 d . . . . .
C45 C 0.8698(6) 0.6061(3) 0.9753(4) 0.062(2) Uani 1 1 d . . . . .
C46 C 0.9047(6) 0.5929(3) 0.9071(4) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.9302 0.6229 0.8814 0.081 Uiso 1 1 calc R . . . .
C47 C 0.9054(5) 0.5389(3) 0.8728(4) 0.0540(18) Uani 1 1 d . . . . .
C48 C 0.8683(5) 0.4945(3) 0.9100(3) 0.0465(15) Uani 1 1 d . . . . .
C49 C 0.8392(5) 0.5076(3) 0.9874(4) 0.0493(17) Uani 1 1 d . . . . .
C50 C 0.7496(6) 0.4194(3) 1.1386(4) 0.075(2) Uani 1 1 d . . . . .
H50A H 0.6786 0.4143 1.1120 0.113 Uiso 1 1 calc GR . . . .
H50B H 0.7666 0.4257 1.2030 0.113 Uiso 1 1 calc GR . . . .
H50C H 0.7832 0.3854 1.1280 0.113 Uiso 1 1 calc GR . . . .
C51 C 0.7663(7) 0.7436(4) 1.0279(5) 0.085(2) Uani 1 1 d . . . . .
H51 H 0.7069 0.7578 1.0332 0.102 Uiso 1 1 calc R . . . .
C52 C 0.7701(7) 0.6871(3) 1.0064(5) 0.080(2) Uani 1 1 d . . . . .
H52 H 0.7143 0.6635 0.9966 0.095 Uiso 1 1 calc R . . . .
C53 C 0.8589(6) 0.6648(3) 0.9993(4) 0.067(2) Uani 1 1 d . . . . .
C54 C 0.9304(6) 0.7023(4) 1.0116(6) 0.098(3) Uani 1 1 d . . . . .
H54 H 0.9910 0.6897 1.0068 0.118 Uiso 1 1 calc R . . . .
C55 C 0.9218(7) 0.7608(4) 1.0316(6) 0.099(3) Uani 1 1 d . . . . .
H55 H 0.9750 0.7859 1.0375 0.119 Uiso 1 1 calc R . . . .
C56 C 0.9724(5) 0.5659(3) 0.6639(4) 0.0530(17) Uani 1 1 d . . . . .
H56 H 0.9776 0.5976 0.6288 0.064 Uiso 1 1 calc R . . . .
C57 C 0.9511(5) 0.5760(3) 0.7416(4) 0.0612(19) Uani 1 1 d . . . . .
H57 H 0.9447 0.6138 0.7594 0.073 Uiso 1 1 calc R . . . .
C58 C 0.9390(5) 0.5308(3) 0.7939(4) 0.0497(16) Uani 1 1 d . . . . .
C59 C 0.9577(5) 0.4772(3) 0.7655(4) 0.0510(16) Uani 1 1 d . . . . .
H59 H 0.9554 0.4447 0.8001 0.061 Uiso 1 1 calc R . . . .
C60 C 0.9794(5) 0.4715(2) 0.6877(3) 0.0484(16) Uani 1 1 d . . . . .
H60 H 0.9904 0.4344 0.6699 0.058 Uiso 1 1 calc R . . . .
C33 C 0.8339(10) 0.1113(6) 0.9068(8) 0.043(3) Uani 0.560(5) 1 d . . . A 1
C32 C 0.7902(10) 0.0650(6) 0.9367(8) 0.056(3) Uani 0.560(5) 1 d . . . A 1
H32 H 0.7538 0.0723 0.9757 0.067 Uiso 0.560(5) 1 calc R . . A 1
C34 C 0.8718(10) 0.0946(5) 0.8398(8) 0.066(3) Uani 0.560(5) 1 d . . . A 1
H34 H 0.8984 0.1226 0.8114 0.079 Uiso 0.560(5) 1 calc R . . A 1
C31 C 0.7985(18) 0.0100(9) 0.9114(9) 0.077(4) Uani 0.560(5) 1 d . . . A 1
H31 H 0.7769 -0.0201 0.9401 0.092 Uiso 0.560(5) 1 calc R . . A 1
N5 N 0.8357(9) -0.0014(5) 0.8481(8) 0.067(3) Uani 0.560(5) 1 d . . . A 1
C35 C 0.8718(10) 0.0402(5) 0.8143(9) 0.071(3) Uani 0.560(5) 1 d . . . A 1
H35 H 0.8996 0.0316 0.7692 0.085 Uiso 0.560(5) 1 calc R . . A 1
C32' C 0.9477(11) 0.0692(6) 0.9804(7) 0.056(3) Uani 0.440(5) 1 d . . . A 2
H32' H 1.0068 0.0872 1.0149 0.067 Uiso 0.440(5) 1 calc R . . A 2
C33' C 0.8661(14) 0.0978(7) 0.9480(11) 0.043(3) Uani 0.440(5) 1 d . . . A 2
C34' C 0.7854(15) 0.0706(8) 0.8935(12) 0.066(3) Uani 0.440(5) 1 d . . . A 2
H34' H 0.7265 0.0908 0.8647 0.079 Uiso 0.440(5) 1 calc R . . A 2
C35' C 0.791(2) 0.0128(11) 0.8811(15) 0.071(3) Uani 0.440(5) 1 d . . . A 2
H35' H 0.7324 -0.0061 0.8478 0.085 Uiso 0.440(5) 1 calc R . . A 2
N5' N 0.8732(10) -0.0188(6) 0.9126(8) 0.067(3) Uani 0.440(5) 1 d . . . A 2
C31' C 0.9448(8) 0.0109(6) 0.9623(5) 0.077(4) Uani 0.440(5) 1 d D . . A 2
H31' H 1.0063(10) -0.0060(6) 0.9932(12) 0.092 Uiso 0.440(5) 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 180.00(8) 3_566 .
O1 Zn1 N1 78.06(16) . .
O1 Zn1 N1 101.94(16) . 3_566
O1 Zn1 N1 101.94(16) 3_566 .
O1 Zn1 N1 78.06(16) 3_566 3_566
O1 Zn1 N9 88.30(15) 3_566 3_666
O1 Zn1 N9 88.31(15) . 1_455
O1 Zn1 N9 91.69(15) . 3_666
O1 Zn1 N9 91.70(15) 3_566 1_455
N1 Zn1 N1 180.0 . 3_566
N1 Zn1 N9 93.23(16) 3_566 1_455
N1 Zn1 N9 86.77(16) 3_566 3_666
N1 Zn1 N9 93.23(16) . 3_666
N1 Zn1 N9 86.77(16) . 1_455
N9 Zn1 N9 180.00(4) 3_666 1_455
O2 Zn2 O3 137.14(18) . .
O2 Zn2 N2 116.1(2) . .
O2 Zn2 N4 78.54(18) . .
O2 Zn2 N7 97.98(17) . .
O3 Zn2 N2 106.69(19) . .
O3 Zn2 N4 98.82(18) . .
O3 Zn2 N7 79.85(17) . .
N2 Zn2 N4 92.9(2) . .
N2 Zn2 N7 93.7(2) . .
N7 Zn2 N4 173.4(2) . .
C8 O1 Zn1 115.2(3) . .
C28 O2 Zn2 119.2(3) . .
C48 O3 Zn2 116.5(3) . .
C1 N1 Zn1 132.3(4) . .
C1 N1 C9 118.5(5) . .
C9 N1 Zn1 108.6(4) . .
C11 N2 Zn2 115.7(4) . .
C15 N2 Zn2 127.4(4) . .
C15 N2 C11 116.9(6) . .
C16 N3 C20 113.7(7) . .
C21 N4 Zn2 134.2(6) . .
C21 N4 C29 118.1(7) . .
C29 N4 Zn2 107.6(3) . .
C36 N6 C40 118.6(12) . .
C41 N7 Zn2 130.6(5) . .
C41 N7 C49 119.7(5) . .
C49 N7 Zn2 109.2(3) . .
C55 N8 C51 118.1(8) . .
C56 N9 Zn1 122.4(4) . 1_655
C56 N9 C60 115.7(4) . .
C60 N9 Zn1 121.5(4) . 1_655
N1 C1 C2 121.5(5) . .
N1 C1 C10 117.8(6) . .
C2 C1 C10 120.7(6) . .
C3 C2 C1 119.6(6) . .
C2 C3 C4 122.5(6) . .
C3 C4 C5 126.2(6) . .
C3 C4 C9 115.4(5) . .
C5 C4 C9 118.3(6) . .
C4 C5 C13 122.4(6) . .
C6 C5 C4 119.1(5) . .
C6 C5 C13 118.3(6) . .
C5 C6 C7 124.1(5) . .
C6 C7 C8 118.7(5) . .
C6 C7 C18 119.4(5) . .
C8 C7 C18 121.7(5) . .
O1 C8 C7 122.6(5) . .
O1 C8 C9 120.7(5) . .
C7 C8 C9 116.7(5) . .
N1 C9 C4 122.5(5) . .
N1 C9 C8 114.7(5) . .
C4 C9 C8 122.8(5) . .
N2 C11 C12 122.3(6) . .
C11 C12 C13 122.6(6) . .
C12 C13 C5 122.6(5) . .
C12 C13 C14 114.7(6) . .
C14 C13 C5 122.6(6) . .
C15 C14 C13 118.5(6) . .
N2 C15 C14 125.0(6) . .
N3 C16 C17 126.4(7) . .
C16 C17 C18 119.8(6) . .
C17 C18 C7 123.7(5) . .
C17 C18 C19 115.3(6) . .
C19 C18 C7 120.9(5) . .
C20 C19 C18 119.5(6) . .
N3 C20 C19 125.1(7) . .
N4 C21 C22 120.7(8) . .
N4 C21 C30 118.0(8) . .
C22 C21 C30 121.3(7) . .
C23 C22 C21 121.8(8) . .
C22 C23 C24 120.0(8) . .
C25 C24 C23 125.1(8) . .
C29 C24 C23 114.9(8) . .
C29 C24 C25 120.0(6) . .
C24 C25 C33 111.6(8) . .
C24 C25 C33' 136.5(8) . .
C26 C25 C24 117.6(6) . .
C26 C25 C33 130.6(9) . .
C26 C25 C33' 105.5(9) . .
C25 C26 C27 123.4(7) . .
C26 C27 C38 120.7(6) . .
C28 C27 C26 120.3(6) . .
C28 C27 C38 118.9(6) . .
O2 C28 C27 123.2(5) . .
O2 C28 C29 119.6(5) . .
C27 C28 C29 117.2(6) . .
N4 C29 C28 114.5(6) . .
C24 C29 N4 124.0(6) . .
C24 C29 C28 121.4(6) . .
N6 C36 C37 120.5(15) . .
C38 C37 C36 122.1(11) . .
C37 C38 C27 124.1(8) . .
C39 C38 C27 121.3(7) . .
C39 C38 C37 114.5(8) . .
C38 C39 C40 121.2(9) . .
N6 C40 C39 122.7(11) . .
N7 C41 C42 119.5(6) . .
N7 C41 C50 119.6(6) . .
C42 C41 C50 120.9(5) . .
C43 C42 C41 121.1(6) . .
C42 C43 C44 120.0(6) . .
C45 C44 C43 123.9(6) . .
C49 C44 C43 116.8(6) . .
C49 C44 C45 119.4(5) . .
C44 C45 C53 120.7(5) . .
C46 C45 C44 118.0(6) . .
C46 C45 C53 121.3(6) . .
C45 C46 C47 124.6(6) . .
C46 C47 C48 118.3(5) . .
C46 C47 C58 119.4(5) . .
C48 C47 C58 122.1(5) . .
O3 C48 C47 124.4(5) . .
O3 C48 C49 118.6(5) . .
C47 C48 C49 117.0(6) . .
N7 C49 C44 122.9(5) . .
N7 C49 C48 114.9(5) . .
C44 C49 C48 122.2(6) . .
N8 C51 C52 123.6(9) . .
C51 C52 C53 119.1(8) . .
C52 C53 C45 123.3(8) . .
C54 C53 C45 121.9(8) . .
C54 C53 C52 114.8(7) . .
C53 C54 C55 123.9(8) . .
N8 C55 C54 120.5(8) . .
N9 C56 C57 124.1(5) . .
C56 C57 C58 120.2(6) . .
C57 C58 C47 122.4(5) . .
C57 C58 C59 115.3(5) . .
C59 C58 C47 122.3(5) . .
C60 C59 C58 120.0(5) . .
N9 C60 C59 124.5(5) . .
C32 C33 C25 121.3(11) . .
C34 C33 C25 127.2(12) . .
C34 C33 C32 111.3(13) . .
C31 C32 C33 122.6(15) . .
C35 C34 C33 122.3(13) . .
N5 C31 C32 120.8(19) . .
C35 N5 C31 118.5(15) . .
N5 C35 C34 123.7(13) . .
C33' C32' C31' 117.6(14) . .
C32' C33' C25 131.5(16) . .
C32' C33' C34' 118.5(17) . .
C34' C33' C25 109.3(15) . .
C33' C34' C35' 118(2) . .
N5' C35' C34' 125(2) . .
C31' N5' C35' 110.9(17) . .
C32' C31' C31' 101.1(12) . 3_757
N5' C31' C32' 128.7(13) . .
N5' C31' C31' 129.6(17) . 3_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.034(4) 3_566
Zn1 O1 2.034(4) .
Zn1 N1 2.223(5) 3_566
Zn1 N1 2.223(5) .
Zn1 N9 2.248(4) 3_666
Zn1 N9 2.248(4) 1_455
Zn2 O2 1.934(4) .
Zn2 O3 1.963(4) .
Zn2 N2 2.091(5) .
Zn2 N4 2.262(6) .
Zn2 N7 2.173(5) .
O1 C8 1.279(6) .
O2 C28 1.298(7) .
O3 C48 1.306(7) .
N1 C1 1.323(7) .
N1 C9 1.387(7) .
N2 C11 1.334(7) .
N2 C15 1.314(9) .
N3 C16 1.303(8) .
N3 C20 1.346(10) .
N4 C21 1.354(8) .
N4 C29 1.384(8) .
N6 C36 1.306(19) .
N6 C40 1.310(17) .
N7 C41 1.342(7) .
N7 C49 1.367(8) .
N8 C51 1.353(10) .
N8 C55 1.287(10) .
N9 Zn1 2.248(4) 1_655
N9 C56 1.331(7) .
N9 C60 1.339(7) .
C1 C2 1.408(9) .
C1 C10 1.512(8) .
C2 C3 1.337(8) .
C3 C4 1.389(8) .
C4 C5 1.415(8) .
C4 C9 1.418(8) .
C5 C6 1.376(8) .
C5 C13 1.462(8) .
C6 C7 1.417(8) .
C7 C8 1.423(7) .
C7 C18 1.469(8) .
C8 C9 1.448(8) .
C11 C12 1.363(9) .
C12 C13 1.397(9) .
C13 C14 1.403(8) .
C14 C15 1.399(9) .
C16 C17 1.371(9) .
C17 C18 1.382(8) .
C18 C19 1.394(8) .
C19 C20 1.370(10) .
C21 C22 1.378(12) .
C21 C30 1.511(12) .
C22 C23 1.338(14) .
C23 C24 1.454(11) .
C24 C25 1.419(10) .
C24 C29 1.381(9) .
C25 C26 1.355(9) .
C25 C33 1.438(16) .
C25 C33' 1.644(19) .
C26 C27 1.409(9) .
C27 C28 1.364(8) .
C27 C38 1.475(9) .
C28 C29 1.446(8) .
C36 C37 1.400(15) .
C37 C38 1.370(11) .
C38 C39 1.362(10) .
C39 C40 1.380(10) .
C41 C42 1.402(9) .
C41 C50 1.498(9) .
C42 C43 1.340(9) .
C43 C44 1.423(8) .
C44 C45 1.398(9) .
C44 C49 1.369(8) .
C45 C46 1.371(8) .
C45 C53 1.462(9) .
C46 C47 1.390(8) .
C47 C48 1.394(8) .
C47 C58 1.496(7) .
C48 C49 1.456(7) .
C51 C52 1.384(10) .
C52 C53 1.424(11) .
C53 C54 1.327(10) .
C54 C55 1.434(11) .
C56 C57 1.385(7) .
C57 C58 1.399(8) .
C58 C59 1.401(8) .
C59 C60 1.376(7) .
C33 C32 1.42(2) .
C33 C34 1.402(18) .
C32 C31 1.38(2) .
C34 C35 1.349(16) .
C31 N5 1.31(2) .
N5 C35 1.308(16) .
C32' C33' 1.31(2) .
C32' C31' 1.407(19) .
C33' C34' 1.36(3) .
C34' C35' 1.39(3) .
C35' N5' 1.35(3) .
N5' C31' 1.283(17) .
C31' C31' 1.73(2) 3_757
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
Zn1 O1 C8 C7 162.7(4) . .
Zn1 O1 C8 C9 -15.2(6) . .
Zn1 N1 C1 C2 167.1(4) . .
Zn1 N1 C1 C10 -11.0(7) . .
Zn1 N1 C9 C4 -171.3(4) . .
Zn1 N1 C9 C8 9.3(5) . .
Zn1 N9 C56 C57 171.4(5) 1_655 .
Zn1 N9 C60 C59 -170.8(5) 1_655 .
Zn2 O2 C28 C27 178.9(5) . .
Zn2 O2 C28 C29 1.1(7) . .
Zn2 O3 C48 C47 -174.6(5) . .
Zn2 O3 C48 C49 5.2(7) . .
Zn2 N2 C11 C12 176.4(6) . .
Zn2 N2 C15 C14 -177.8(5) . .
Zn2 N4 C21 C22 -171.0(8) . .
Zn2 N4 C21 C30 8.9(13) . .
Zn2 N4 C29 C24 176.1(6) . .
Zn2 N4 C29 C28 -7.3(7) . .
Zn2 N7 C41 C42 -171.0(5) . .
Zn2 N7 C41 C50 10.8(9) . .
Zn2 N7 C49 C44 169.9(5) . .
Zn2 N7 C49 C48 -8.5(6) . .
O1 C8 C9 N1 3.0(6) . .
O1 C8 C9 C4 -176.5(4) . .
O2 C28 C29 N4 5.0(9) . .
O2 C28 C29 C24 -178.3(7) . .
O3 C48 C49 N7 3.0(8) . .
O3 C48 C49 C44 -175.5(6) . .
N1 C1 C2 C3 2.0(9) . .
N2 C11 C12 C13 1.3(12) . .
N3 C16 C17 C18 0.7(13) . .
N4 C21 C22 C23 -2.3(19) . .
N6 C36 C37 C38 6.6(19) . .
N7 C41 C42 C43 1.8(11) . .
N8 C51 C52 C53 0.8(12) . .
N9 C56 C57 C58 -2.5(11) . .
C1 N1 C9 C4 0.8(7) . .
C1 N1 C9 C8 -178.6(4) . .
C1 C2 C3 C4 0.8(10) . .
C2 C3 C4 C5 -178.4(6) . .
C2 C3 C4 C9 -2.5(9) . .
C3 C4 C5 C6 174.3(5) . .
C3 C4 C5 C13 -10.2(9) . .
C3 C4 C9 N1 1.7(7) . .
C3 C4 C9 C8 -178.8(5) . .
C4 C5 C6 C7 2.5(8) . .
C4 C5 C13 C12 -44.1(9) . .
C4 C5 C13 C14 137.9(6) . .
C5 C4 C9 N1 177.9(4) . .
C5 C4 C9 C8 -2.7(7) . .
C5 C6 C7 C8 0.4(8) . .
C5 C6 C7 C18 176.1(5) . .
C5 C13 C14 C15 176.0(6) . .
C6 C5 C13 C12 131.4(7) . .
C6 C5 C13 C14 -46.6(8) . .
C6 C7 C8 O1 177.7(5) . .
C6 C7 C8 C9 -4.3(7) . .
C6 C7 C18 C17 -132.1(6) . .
C6 C7 C18 C19 44.9(9) . .
C7 C8 C9 N1 -175.0(4) . .
C7 C8 C9 C4 5.5(7) . .
C7 C18 C19 C20 -174.2(9) . .
C8 C7 C18 C17 43.4(9) . .
C8 C7 C18 C19 -139.6(7) . .
C9 N1 C1 C2 -2.7(8) . .
C9 N1 C1 C10 179.2(5) . .
C9 C4 C5 C6 -1.4(8) . .
C9 C4 C5 C13 174.1(5) . .
C10 C1 C2 C3 180.0(6) . .
C11 N2 C15 C14 -0.3(11) . .
C11 C12 C13 C5 -177.5(6) . .
C11 C12 C13 C14 0.6(10) . .
C12 C13 C14 C15 -2.1(9) . .
C13 C5 C6 C7 -173.1(5) . .
C13 C14 C15 N2 2.1(11) . .
C15 N2 C11 C12 -1.4(11) . .
C16 N3 C20 C19 1.8(17) . .
C16 C17 C18 C7 175.3(7) . .
C16 C17 C18 C19 -1.8(11) . .
C17 C18 C19 C20 3.0(13) . .
C18 C7 C8 O1 2.2(8) . .
C18 C7 C8 C9 -179.8(5) . .
C18 C19 C20 N3 -3.2(18) . .
C20 N3 C16 C17 -0.6(15) . .
C21 N4 C29 C24 -0.8(11) . .
C21 N4 C29 C28 175.7(7) . .
C21 C22 C23 C24 -5(2) . .
C22 C23 C24 C25 -171.3(11) . .
C22 C23 C24 C29 8.1(16) . .
C23 C24 C25 C26 179.5(9) . .
C23 C24 C25 C33 -4.2(14) . .
C23 C24 C25 C33' 7.6(18) . .
C23 C24 C29 N4 -5.5(12) . .
C23 C24 C29 C28 178.2(8) . .
C24 C25 C26 C27 0.7(12) . .
C24 C25 C33 C32 -135.1(11) . .
C24 C25 C33 C34 50.6(16) . .
C24 C25 C33' C32' 111.1(18) . .
C24 C25 C33' C34' -60(2) . .
C25 C24 C29 N4 173.9(7) . .
C25 C24 C29 C28 -2.4(11) . .
C25 C26 C27 C28 0.7(11) . .
C25 C26 C27 C38 -176.1(7) . .
C25 C33 C32 C31 -166.2(13) . .
C25 C33 C34 C35 170.0(12) . .
C25 C33' C34' C35' 177.7(17) . .
C26 C25 C33 C32 40.6(19) . .
C26 C25 C33 C34 -133.7(12) . .
C26 C25 C33' C32' -61.4(19) . .
C26 C25 C33' C34' 127.8(14) . .
C26 C27 C28 O2 179.3(6) . .
C26 C27 C28 C29 -2.8(9) . .
C26 C27 C38 C37 56.2(10) . .
C26 C27 C38 C39 -126.0(7) . .
C27 C28 C29 N4 -172.9(6) . .
C27 C28 C29 C24 3.7(10) . .
C27 C38 C39 C40 -179.0(7) . .
C28 C27 C38 C37 -120.6(8) . .
C28 C27 C38 C39 57.1(9) . .
C29 N4 C21 C22 5.0(13) . .
C29 N4 C21 C30 -175.1(8) . .
C29 C24 C25 C26 0.2(12) . .
C29 C24 C25 C33 176.5(9) . .
C29 C24 C25 C33' -171.7(12) . .
C30 C21 C22 C23 177.8(12) . .
C36 N6 C40 C39 2(2) . .
C36 C37 C38 C27 175.1(9) . .
C36 C37 C38 C39 -2.8(13) . .
C37 C38 C39 C40 -1.0(11) . .
C38 C27 C28 O2 -3.8(10) . .
C38 C27 C28 C29 174.1(6) . .
C38 C39 C40 N6 1.4(14) . .
C40 N6 C36 C37 -6(2) . .
C41 N7 C49 C44 -3.1(10) . .
C41 N7 C49 C48 178.5(6) . .
C41 C42 C43 C44 -1.0(12) . .
C42 C43 C44 C45 178.7(8) . .
C42 C43 C44 C49 -1.6(11) . .
C43 C44 C45 C46 172.8(7) . .
C43 C44 C45 C53 -9.5(12) . .
C43 C44 C49 N7 3.7(10) . .
C43 C44 C49 C48 -178.0(6) . .
C44 C45 C46 C47 6.3(12) . .
C44 C45 C53 C52 -50.1(10) . .
C44 C45 C53 C54 133.6(8) . .
C45 C44 C49 N7 -176.6(6) . .
C45 C44 C49 C48 1.7(10) . .
C45 C46 C47 C48 -0.1(12) . .
C45 C46 C47 C58 175.6(7) . .
C45 C53 C54 C55 177.4(8) . .
C46 C45 C53 C52 127.5(8) . .
C46 C45 C53 C54 -48.8(11) . .
C46 C47 C48 O3 174.7(6) . .
C46 C47 C48 C49 -5.1(9) . .
C46 C47 C58 C57 -13.2(10) . .
C46 C47 C58 C59 168.7(7) . .
C47 C48 C49 N7 -177.1(6) . .
C47 C48 C49 C44 4.4(10) . .
C47 C58 C59 C60 173.9(6) . .
C48 C47 C58 C57 162.3(7) . .
C48 C47 C58 C59 -15.7(10) . .
C49 N7 C41 C42 0.2(10) . .
C49 N7 C41 C50 -177.9(6) . .
C49 C44 C45 C46 -6.9(11) . .
C49 C44 C45 C53 170.8(7) . .
C50 C41 C42 C43 179.9(7) . .
C51 N8 C55 C54 -3.6(14) . .
C51 C52 C53 C45 -178.7(6) . .
C51 C52 C53 C54 -2.2(11) . .
C52 C53 C54 C55 0.7(13) . .
C53 C45 C46 C47 -171.4(7) . .
C53 C54 C55 N8 2.3(15) . .
C55 N8 C51 C52 2.2(13) . .
C56 N9 C60 C59 1.5(9) . .
C56 C57 C58 C47 -173.3(6) . .
C56 C57 C58 C59 4.9(10) . .
C57 C58 C59 C60 -4.3(10) . .
C58 C47 C48 O3 -0.9(10) . .
C58 C47 C48 C49 179.3(6) . .
C58 C59 C60 N9 1.2(10) . .
C60 N9 C56 C57 -0.8(10) . .
C33 C25 C26 C27 -174.8(10) . .
C33 C25 C33' C32' 136(4) . .
C33 C25 C33' C34' -34.7(18) . .
C33 C32 C31 N5 -10(3) . .
C33 C34 C35 N5 1(2) . .
C32 C33 C34 C35 -4.8(19) . .
C32 C31 N5 C35 5(3) . .
C34 C33 C32 C31 9(2) . .
C31 N5 C35 C34 -1(2) . .
C32' C33' C34' C35' 5(3) . .
C33' C25 C26 C27 174.9(9) . .
C33' C25 C33 C32 63(2) . .
C33' C25 C33 C34 -111(3) . .
C33' C32' C31' N5' 5.0(17) . .
C33' C32' C31' C31' -166.2(13) . 3_757
C33' C34' C35' N5' -6(3) . .
C34' C35' N5' C31' 5(3) . .
C35' N5' C31' C32' -4.9(19) . .
C35' N5' C31' C31' 163.9(16) . 3_757
C31' C32' C33' C25 -175.0(12) . .
C31' C32' C33' C34' -5(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 1.000 0.500 148 20 ' '
2 0.014 0.658 0.202 7 0 ' '
3 0.500 0.500 0.000 148 20 ' '
4 0.486 0.158 0.298 7 0 ' '
5 0.514 0.842 0.702 7 0 ' '
6 0.986 0.342 0.798 7 0 ' '
