#------------------------------------------------------------------------------
#$Date: 2017-10-03 06:17:21 +0300 (Tue, 03 Oct 2017) $
#$Revision: 201578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044394.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_7044394
loop_
_publ_author_name
'Guo, Mingming'
'Liu, Siyu'
'Guo, Huadong'
'Sun, Yingying'
'Guo, Xianmin'
'Deng, Ruiping'
_publ_section_title
;
 The mixed-ligand strategy to assemble a microporous anionic metal-organic
 framework: Ln3+ post-functionalization, sensors and selective adsorption
 of dyes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02506H
_journal_year                    2017
_chemical_formula_moiety         'C102 H106 N12 O20 S Zn2'
_chemical_formula_sum            'C102 H106 N12 O20 S Zn2'
_chemical_formula_weight         1982.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.4100(10)
_cell_angle_beta                 95.780(2)
_cell_angle_gamma                104.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5628(9)
_cell_length_b                   15.8310(10)
_cell_length_c                   24.5816(16)
_cell_measurement_reflns_used    16486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.363
_cell_measurement_theta_min      1.768
_cell_volume                     5054.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27564
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.363
_diffrn_reflns_theta_max         24.363
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         16486
_refine_ls_number_restraints     916
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0687
_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)+(0.1138P)²+6.2755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11082
_reflns_number_total             16486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02506h2.cif
_cod_data_source_block           1_sq
_cod_database_code               7044394
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.11682(4) 0.14770(3) 0.34408(2) 0.02661(17) Uani 1 1 d . U . . .
Zn2 Zn 0.34123(5) 0.65333(4) -0.25064(2) 0.03407(18) Uani 1 1 d . U . . .
S1 S 0.76152(10) 0.57182(8) 0.47238(6) 0.0323(3) Uani 1 1 d . U . . .
O1 O 0.4322(3) 0.5798(2) -0.26623(16) 0.0477(10) Uani 1 1 d . U . . .
O2 O 0.5809(3) 0.6716(2) -0.28212(16) 0.0504(10) Uani 1 1 d . U . . .
O3 O 0.9096(3) 0.1960(3) -0.65675(15) 0.0484(10) Uani 1 1 d . U . . .
O4 O 1.0256(3) 0.1547(2) -0.60024(15) 0.0369(8) Uani 1 1 d . U . . .
O5 O 0.3487(4) -0.2594(3) -0.3170(2) 0.0555(14) Uani 0.8 1 d D U P A 1
O6 O 0.4245(4) -0.2072(3) -0.2353(2) 0.0562(14) Uani 0.8 1 d D U P A 1
O7 O 0.1221(3) 0.2466(2) 0.30009(16) 0.0493(10) Uani 1 1 d . U . . .
O8 O 0.1932(4) 0.1912(3) 0.2350(2) 0.0530(14) Uani 0.8 1 d . U P B 1
O9 O 0.1936(4) 0.7055(3) -0.1947(2) 0.0763(15) Uani 1 1 d . U . . .
O10 O 0.3182(4) 0.6377(3) -0.17361(15) 0.0530(11) Uani 1 1 d . U . . .
O11 O -0.0243(4) 1.0244(3) 0.26567(19) 0.0668(14) Uani 1 1 d . U . . .
O12 O 0.1182(3) 1.0299(2) 0.31828(15) 0.0416(9) Uani 1 1 d . U . . .
O13 O 0.7226(3) 0.6447(2) 0.48877(16) 0.0388(9) Uani 1 1 d . U . . .
O14 O 0.8138(3) 0.5753(2) 0.42450(15) 0.0398(9) Uani 1 1 d . U . . .
N1 N 0.2523(3) 0.1817(2) 0.39476(16) 0.0284(9) Uani 1 1 d . U . . .
N2 N 0.4037(3) 0.2594(2) 0.43692(16) 0.0269(9) Uani 1 1 d . U . . .
N3 N 1.0577(3) 0.5288(3) 0.65525(17) 0.0345(10) Uani 1 1 d . U . . .
N4 N 1.2092(4) 0.5729(3) 0.70824(18) 0.0362(10) Uani 1 1 d . U . . .
C1 C 0.5204(5) 0.5975(4) -0.2835(2) 0.0392(12) Uani 1 1 d . U . . .
C2 C 0.5482(4) 0.5182(3) -0.3081(2) 0.0390(12) Uani 1 1 d . U . . .
C3 C 0.4755(4) 0.4382(3) -0.3184(2) 0.0428(14) Uani 1 1 d . U . . .
H3 H 0.4084 0.4337 -0.3112 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5012(4) 0.3647(4) -0.3393(2) 0.0434(14) Uani 1 1 d . U . . .
H4 H 0.4510 0.3116 -0.3469 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6025(4) 0.3699(3) -0.3491(2) 0.0344(12) Uani 1 1 d . U . . .
C6 C 0.6746(4) 0.4505(3) -0.3405(2) 0.0404(13) Uani 1 1 d . U . . .
H6 H 0.7414 0.4553 -0.3484 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6480(5) 0.5247(4) -0.3200(2) 0.0423(13) Uani 1 1 d . U . . .
H7 H 0.6970 0.5786 -0.3143 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6299(4) 0.2887(3) -0.3688(2) 0.0309(11) Uani 1 1 d . U . . .
C9 C 0.5851(4) 0.2088(3) -0.3484(2) 0.0317(11) Uani 1 1 d . U . . .
H9 H 0.5388 0.2070 -0.3228 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6089(4) 0.1321(3) -0.3661(2) 0.0318(11) Uani 1 1 d . U . . .
C11 C 0.6773(4) 0.1358(3) -0.4051(2) 0.0326(11) Uani 1 1 d . U . . .
H11 H 0.6946 0.0851 -0.4168 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7199(4) 0.2136(3) -0.4268(2) 0.0312(11) Uani 1 1 d . U . . .
C13 C 0.6966(4) 0.2899(3) -0.4078(2) 0.0317(11) Uani 1 1 d . U . . .
H13 H 0.7266 0.3426 -0.4216 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7836(4) 0.2130(3) -0.4720(2) 0.0294(11) Uani 1 1 d . U . . .
C15 C 0.7489(4) 0.2308(4) -0.5242(2) 0.0406(13) Uani 1 1 d . U . . .
H15 H 0.6893 0.2497 -0.5293 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8008(4) 0.2211(4) -0.5686(2) 0.0390(12) Uani 1 1 d . U . . .
H16 H 0.7757 0.2325 -0.6032 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8910(4) 0.1943(3) -0.5615(2) 0.0298(11) Uani 1 1 d . U . . .
C18 C 0.9287(4) 0.1809(3) -0.5098(2) 0.0334(11) Uani 1 1 d . U . . .
H18 H 0.9911 0.1665 -0.5045 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8752(4) 0.1884(4) -0.4652(2) 0.0362(12) Uani 1 1 d . U . . .
H19 H 0.9006 0.1769 -0.4307 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9451(4) 0.1808(3) -0.6106(2) 0.0336(11) Uani 1 1 d . U . . .
C22 C 0.5283(5) -0.0307(4) -0.3793(3) 0.0347(15) Uani 0.8 1 d . U P C 1
H22 H 0.5450 -0.0307 -0.4151 0.042 Uiso 0.8 1 calc R U P C 1
C23 C 0.4759(5) -0.1080(4) -0.3606(3) 0.0395(16) Uani 0.8 1 d . U P C 1
H23 H 0.4565 -0.1590 -0.3842 0.047 Uiso 0.8 1 calc R U P C 1
C24 C 0.4526(4) -0.1110(3) -0.3093(2) 0.0428(13) Uani 1 1 d DG U . . .
C3AA C 0.5516(5) -0.1001(4) -0.3233(5) 0.041(7) Uiso 0.2 1 d G . P C 2
H3AA H 0.5832 -0.1456 -0.3205 0.049 Uiso 0.2 1 calc R U P C 2
C2AA C 0.6035(5) -0.0212(4) -0.3415(5) 0.042(7) Uiso 0.2 1 d G . P C 2
H2AA H 0.6697 -0.0139 -0.3509 0.050 Uiso 0.2 1 calc R U P C 2
C21 C 0.5563(4) 0.0468(2) -0.3456(2) 0.0334(11) Uani 1 1 d G U . C .
C1AA C 0.4573(5) 0.0359(4) -0.3316(5) 0.039(6) Uiso 0.2 1 d G . P C 2
H1AA H 0.4258 0.0814 -0.3344 0.047 Uiso 0.2 1 calc R U P C 2
C0AA C 0.4055(5) -0.0430(4) -0.3134(5) 0.035(6) Uiso 0.2 1 d G . P C 2
H0AA H 0.3392 -0.0503 -0.3041 0.042 Uiso 0.2 1 calc R U P C 2
C25 C 0.4887(6) -0.0358(5) -0.2721(3) 0.0486(18) Uani 0.8 1 d . U P C 1
H25 H 0.4797 -0.0387 -0.2352 0.058 Uiso 0.8 1 calc R U P C 1
C26 C 0.5378(6) 0.0425(5) -0.2911(3) 0.0479(19) Uani 0.8 1 d . U P C 1
H26 H 0.5588 0.0931 -0.2670 0.057 Uiso 0.8 1 calc R U P C 1
C27B C 0.3810(15) -0.1947(19) -0.293(2) 0.0484(17) Uani 0.2 1 d D U P C 2
C28B C 0.115(3) 0.252(3) 0.2553(17) 0.039(2) Uani 0.2 1 d . U P D 2
C29B C 0.116(2) 0.324(2) 0.2234(13) 0.013(7) Uiso 0.2 1 d . . P D 2
C30 C 0.0811(7) 0.3741(5) 0.2359(3) 0.0438(18) Uani 0.8 1 d . U P B 1
H30 H 0.0364 0.3553 0.2617 0.053 Uiso 0.8 1 calc R U P B 1
C31 C 0.0782(8) 0.4500(5) 0.2095(3) 0.053(2) Uani 0.8 1 d . U P B 1
H31 H 0.0312 0.4812 0.2175 0.064 Uiso 0.8 1 calc R U P B 1
C32B C 0.111(3) 0.473(3) 0.169(2) 0.033(11) Uiso 0.2 1 d . . P D 2
C33 C 0.2084(9) 0.4251(5) 0.1574(4) 0.076(3) Uani 0.8 1 d . U P B 1
H33 H 0.2514 0.4405 0.1304 0.092 Uiso 0.8 1 calc R U P B 1
C34 C 0.2082(7) 0.3500(5) 0.1825(3) 0.059(2) Uani 0.8 1 d . U P B 1
H34 H 0.2484 0.3145 0.1708 0.071 Uiso 0.8 1 calc R U P B 1
C35 C 0.1412(7) 0.5591(4) 0.1428(3) 0.072(2) Uani 1 1 d . U . . .
C36 C 0.1265(7) 0.6318(4) 0.1729(3) 0.070(2) Uani 1 1 d . U . . .
H36 H 0.1186 0.6290 0.2100 0.084 Uiso 1 1 calc R U . . .
C37 C 0.1237(7) 0.7066(4) 0.1488(3) 0.075(2) Uani 1 1 d . U . . .
C38 C 0.1353(9) 0.7111(5) 0.0938(3) 0.111(4) Uani 1 1 d . U . . .
H38 H 0.1294 0.7608 0.0767 0.133 Uiso 1 1 calc R U . . .
C39 C 0.1563(9) 0.6404(5) 0.0632(3) 0.105(4) Uani 1 1 d . U . . .
C40 C 0.1600(8) 0.5658(5) 0.0890(3) 0.098(4) Uani 1 1 d . U . . .
H40 H 0.1755 0.5195 0.0698 0.118 Uiso 1 1 calc R U . . .
C41 C 0.1779(10) 0.6482(5) 0.0056(3) 0.107(3) Uani 1 1 d . U . . .
C42 C 0.1116(10) 0.6762(7) -0.0335(4) 0.131(4) Uani 1 1 d . U . . .
H42 H 0.0541 0.6908 -0.0225 0.157 Uiso 1 1 calc R U . . .
C43 C 0.1308(9) 0.6826(6) -0.0894(3) 0.109(3) Uani 1 1 d . U . . .
H43 H 0.0865 0.6997 -0.1152 0.131 Uiso 1 1 calc R U . . .
C44 C 0.2198(8) 0.6617(5) -0.1034(3) 0.083(2) Uani 1 1 d . U . . .
C45 C 0.2824(8) 0.6297(5) -0.0662(3) 0.082(2) Uani 1 1 d . U . . .
H45 H 0.3396 0.6142 -0.0770 0.099 Uiso 1 1 calc R U . . .
C46 C 0.2585(9) 0.6209(5) -0.0118(3) 0.099(3) Uani 1 1 d . U . . .
H46 H 0.2980 0.5964 0.0125 0.119 Uiso 1 1 calc R U . . .
C47 C 0.2445(7) 0.6699(5) -0.1615(3) 0.071(2) Uani 1 1 d . U . . .
C48 C 0.1053(6) 0.7822(4) 0.1818(3) 0.0616(18) Uani 1 1 d . U . . .
C49 C 0.0277(7) 0.8206(4) 0.1640(3) 0.072(2) Uani 1 1 d . U . . .
H49 H -0.0124 0.8001 0.1305 0.087 Uiso 1 1 calc R U . . .
C50 C 0.0097(6) 0.8894(4) 0.1958(3) 0.067(2) Uani 1 1 d . U . . .
H50 H -0.0424 0.9147 0.1837 0.080 Uiso 1 1 calc R U . . .
C51 C 0.0685(4) 0.9198(3) 0.2447(2) 0.0372(12) Uani 1 1 d . U . . .
C52 C 0.1453(5) 0.8828(3) 0.2630(2) 0.0431(13) Uani 1 1 d . U . . .
H52 H 0.1857 0.9042 0.2963 0.052 Uiso 1 1 calc R U . . .
C53 C 0.1621(5) 0.8133(4) 0.2317(3) 0.0540(16) Uani 1 1 d . U . . .
H53 H 0.2129 0.7872 0.2448 0.065 Uiso 1 1 calc R U . E 1
C54 C 0.0509(4) 0.9972(3) 0.2779(2) 0.0361(12) Uani 1 1 d . U . . .
C55 C 0.3306(4) 0.2502(3) 0.3941(2) 0.0306(11) Uani 1 1 d . U . . .
H55 H 0.3351 0.2887 0.3668 0.037 Uiso 1 1 calc R U . . .
C56 C 0.3717(4) 0.1903(3) 0.4692(2) 0.0266(10) Uani 1 1 d . U . . .
C57 C 0.2756(4) 0.1414(3) 0.44230(19) 0.0260(10) Uani 1 1 d . U . . .
C58 C 0.2224(4) 0.0655(3) 0.4630(2) 0.0328(11) Uani 1 1 d . U . . .
H58 H 0.1587 0.0329 0.4456 0.039 Uiso 1 1 calc R U . . .
C59 C 0.2661(4) 0.0401(3) 0.5095(2) 0.0387(13) Uani 1 1 d . U . . .
H59 H 0.2315 -0.0104 0.5242 0.046 Uiso 1 1 calc R U . . .
C60 C 0.3632(4) 0.0892(3) 0.5358(2) 0.0407(13) Uani 1 1 d . U . . .
H60 H 0.3917 0.0697 0.5671 0.049 Uiso 1 1 calc R U . . .
C61 C 0.4164(4) 0.1648(3) 0.5164(2) 0.0359(12) Uani 1 1 d . U . . .
H61 H 0.4797 0.1975 0.5341 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4941(4) 0.3316(3) 0.4476(2) 0.0265(10) Uani 1 1 d . U . . .
C63 C 0.5527(4) 0.3541(3) 0.4049(2) 0.0318(11) Uani 1 1 d . U . . .
H63 H 0.5360 0.3204 0.3713 0.038 Uiso 1 1 calc R U . . .
C64 C 0.6364(4) 0.4274(3) 0.4129(2) 0.0334(12) Uani 1 1 d . U . . .
H64 H 0.6763 0.4440 0.3847 0.040 Uiso 1 1 calc R U . . .
C65 C 0.6594(4) 0.4756(3) 0.4636(2) 0.0284(10) Uani 1 1 d . U . . .
C66 C 0.6021(4) 0.4510(3) 0.5063(2) 0.0274(10) Uani 1 1 d . U . . .
H66 H 0.6198 0.4834 0.5404 0.033 Uiso 1 1 calc R U . . .
C67 C 0.5181(4) 0.3779(3) 0.4982(2) 0.0273(10) Uani 1 1 d . U . . .
H67 H 0.4789 0.3607 0.5266 0.033 Uiso 1 1 calc R U . . .
C68 C 0.8432(4) 0.5550(3) 0.5285(2) 0.0296(11) Uani 1 1 d . U . . .
C69 C 0.8732(4) 0.6180(3) 0.5729(2) 0.0333(11) Uani 1 1 d . U . . .
H69 H 0.8468 0.6667 0.5741 0.040 Uiso 1 1 calc R U . . .
C70 C 0.9417(4) 0.6077(3) 0.6147(2) 0.0363(12) Uani 1 1 d . U . . .
H70 H 0.9621 0.6496 0.6447 0.044 Uiso 1 1 calc R U . . .
C71 C 0.9813(4) 0.5351(3) 0.6130(2) 0.0321(11) Uani 1 1 d . U . . .
C72 C 0.9503(4) 0.4711(3) 0.5691(2) 0.0325(11) Uani 1 1 d . U . . .
H72 H 0.9766 0.4223 0.5683 0.039 Uiso 1 1 calc R U . . .
C73 C 0.8810(4) 0.4803(3) 0.5272(2) 0.0320(11) Uani 1 1 d . U . . .
H73 H 0.8588 0.4373 0.4978 0.038 Uiso 1 1 calc R U . . .
C74 C 1.1413(4) 0.5966(3) 0.6750(2) 0.0364(12) Uani 1 1 d . U . . .
H74 H 1.1492 0.6538 0.6657 0.044 Uiso 1 1 calc R U . . .
C75 C 1.0742(4) 0.4538(3) 0.6779(2) 0.0368(12) Uani 1 1 d . U . . .
C76 C 1.0148(5) 0.3670(3) 0.6735(2) 0.0445(14) Uani 1 1 d . U . . .
H76 H 0.9511 0.3484 0.6523 0.053 Uiso 1 1 calc R U . . .
C77 C 1.0576(6) 0.3102(4) 0.7029(3) 0.0568(16) Uani 1 1 d . U . . .
H77 H 1.0204 0.2518 0.7019 0.068 Uiso 1 1 calc R U . . .
C78 C 1.1528(6) 0.3367(4) 0.7337(3) 0.0607(17) Uani 1 1 d . U . . .
H78 H 1.1794 0.2955 0.7513 0.073 Uiso 1 1 calc R U . . .
C79 C 1.2085(5) 0.4228(4) 0.7388(3) 0.0504(15) Uani 1 1 d . U . . .
H79 H 1.2715 0.4410 0.7607 0.060 Uiso 1 1 calc R U . . .
C80 C 1.1683(5) 0.4826(3) 0.7101(2) 0.0385(12) Uani 1 1 d . U . . .
O0AA O 0.2863(13) -0.2058(12) -0.2939(8) 0.043(5) Uiso 0.2 1 d D . P C 2
O1AA O 0.4311(14) -0.2468(13) -0.2775(8) 0.040(4) Uiso 0.2 1 d D . P C 2
C27A C 0.4055(6) -0.1977(5) -0.2859(4) 0.0484(17) Uani 0.8 1 d D U P A 1
C7AA C 0.098(3) 0.324(2) 0.1681(13) 0.054(8) Uiso 0.2 1 d . . P D 2
H7AA H 0.0865 0.2713 0.1467 0.065 Uiso 0.2 1 calc R U P D 2
C6AA C 0.097(3) 0.400(2) 0.1416(16) 0.069(10) Uiso 0.2 1 d . . P D 2
C5AA C 0.137(2) 0.407(2) 0.2515(13) 0.037(7) Uiso 0.2 1 d . . P D 2
H5AA H 0.1490 0.4110 0.2896 0.044 Uiso 0.2 1 calc R U P D 2
C4AA C 0.141(3) 0.485(2) 0.2251(13) 0.044(8) Uiso 0.2 1 d . . P D 2
C32A C 0.1472(11) 0.4785(7) 0.1708(5) 0.052(3) Uani 0.8 1 d . U P B 1
C29A C 0.1515(9) 0.3267(6) 0.2234(4) 0.042(2) Uani 0.8 1 d . U P B 1
N2BA N 0.8233(4) 0.8641(3) 0.3717(2) 0.0550(13) Uani 1 1 d . U . . .
N8AA N 0.1353(5) 0.8511(4) -0.2303(2) 0.0682(16) Uani 1 1 d . U . . .
H8AA H 0.1449 0.7976 -0.2318 0.082 Uiso 1 1 calc R U . . .
H8AB H 0.0878 0.8521 -0.2579 0.082 Uiso 1 1 calc R U . . .
C4BA C 0.7962(6) 0.7834(4) 0.3982(3) 0.071(2) Uani 1 1 d . U . . .
H4BA H 0.8538 0.7586 0.4017 0.107 Uiso 1 1 calc R U . . .
H4BB H 0.7390 0.7426 0.3764 0.107 Uiso 1 1 calc R U . . .
H4BC H 0.7777 0.7955 0.4339 0.107 Uiso 1 1 calc R U . . .
C0BA C 0.9176(5) 0.9268(5) 0.3947(3) 0.073(2) Uani 1 1 d . U . . .
H0BA H 0.9193 0.9346 0.4338 0.109 Uiso 1 1 calc R U . . .
H0BB H 0.9215 0.9819 0.3795 0.109 Uiso 1 1 calc R U . . .
H0BC H 0.9750 0.9057 0.3859 0.109 Uiso 1 1 calc R U . . .
N5BA N 0.3683(6) 0.1714(6) 0.2021(3) 0.106(3) Uani 1 1 d D U . . .
H5BA H 0.3299 0.1976 0.2208 0.128 Uiso 1 1 calc R U . F 2
H5BB H 0.4295 0.1818 0.2218 0.128 Uiso 1 1 calc R U . F 2
C9AA C 0.2270(7) 0.9113(6) -0.2377(4) 0.095(3) Uani 1 1 d . U . . .
H9AA H 0.2479 0.8964 -0.2724 0.142 Uiso 1 1 calc R U . . .
H9AB H 0.2170 0.9692 -0.2371 0.142 Uiso 1 1 calc R U . . .
H9AC H 0.2793 0.9097 -0.2087 0.142 Uiso 1 1 calc R U . . .
C3BA C 0.0957(9) 0.8680(7) -0.1776(4) 0.116(4) Uani 1 1 d . U . . .
H3BA H 0.0327 0.8243 -0.1753 0.173 Uiso 1 1 calc R U . . .
H3BB H 0.1455 0.8656 -0.1475 0.173 Uiso 1 1 calc R U . . .
H3BC H 0.0832 0.9251 -0.1759 0.173 Uiso 1 1 calc R U . . .
C1BA C 0.7661(8) 0.8784(7) 0.3296(4) 0.102(3) Uani 1 1 d . U . . .
H1BA H 0.7873 0.9309 0.3138 0.122 Uiso 1 1 calc R U . . .
O6BA O 0.6837(6) 0.8250(5) 0.3093(3) 0.132(3) Uani 1 1 d . U . . .
O8BA O 0.8307(13) 0.6234(7) -0.0063(4) 0.182(6) Uani 0.75 1 d . U P . .
N7BA N 0.8296(11) 0.6088(8) 0.0832(5) 0.134(4) Uani 0.75 1 d D U P . .
C9BA C 0.8626(16) 0.5981(9) 0.0393(6) 0.146(5) Uani 0.75 1 d . U P . .
H9BA H 0.9145 0.5695 0.0390 0.175 Uiso 0.75 1 calc R U P . .
C0CA C 0.8544(13) 0.5742(10) 0.1294(6) 0.142(5) Uani 0.75 1 d D U P . .
H0CA H 0.8189 0.5920 0.1581 0.213 Uiso 0.75 1 calc R U P . .
H0CB H 0.8347 0.5114 0.1232 0.213 Uiso 0.75 1 calc R U P . .
H0CC H 0.9272 0.5946 0.1401 0.213 Uiso 0.75 1 calc R U P . .
C2BA C 0.759(2) 0.6561(17) 0.0900(9) 0.215(10) Uani 0.75 1 d D U P . .
H2BA H 0.7443 0.6561 0.1274 0.322 Uiso 0.75 1 calc R U P . .
H2BB H 0.7873 0.7153 0.0816 0.322 Uiso 0.75 1 calc R U P . .
H2BC H 0.6975 0.6299 0.0659 0.322 Uiso 0.75 1 calc R U P . .
C1A C 0.3189(14) 0.0728(11) 0.1972(8) 0.221(8) Uiso 1 1 d D . . G 2
H1AB H 0.3136 0.0530 0.2332 0.331 Uiso 1 1 calc R U . G 2
H1AC H 0.2516 0.0602 0.1771 0.331 Uiso 1 1 calc R U . G 2
H1AD H 0.3605 0.0430 0.1782 0.331 Uiso 1 1 calc R U . G 2
C6BA C 0.3826(15) 0.2134(13) 0.1503(6) 0.229(9) Uani 1 1 d D U . . .
H6BA H 0.4141 0.2751 0.1584 0.343 Uiso 1 1 calc R U . . .
H6BB H 0.4259 0.1875 0.1299 0.343 Uiso 1 1 calc R U . . .
H6BC H 0.3170 0.2047 0.1289 0.343 Uiso 1 1 calc R U . . .
N8BA N 0.0204(19) 0.1003(15) 0.0526(9) 0.103(7) Uiso 0.35 1 d D . P . .
O5BA O -0.0842(18) 0.1092(15) -0.0137(10) 0.134(7) Uiso 0.35 1 d . . P . .
C7BA C -0.071(2) 0.0829(19) 0.0261(12) 0.100(8) Uiso 0.35 1 d . . P . .
H7BA H -0.1263 0.0479 0.0408 0.120 Uiso 0.35 1 calc R U P . .
C1CA C 0.086(2) 0.081(2) 0.1016(12) 0.130(11) Uiso 0.35 1 d D . P . .
H1CA H 0.1554 0.1152 0.1020 0.195 Uiso 0.35 1 calc R U P . .
H1CB H 0.0598 0.0966 0.1348 0.195 Uiso 0.35 1 calc R U P . .
H1CC H 0.0829 0.0200 0.0992 0.195 Uiso 0.35 1 calc R U P . .
C2CA C 0.100(3) 0.177(2) 0.0379(16) 0.162(15) Uiso 0.35 1 d D . P . .
H2CA H 0.1641 0.1827 0.0604 0.243 Uiso 0.35 1 calc R U P . .
H2CB H 0.1099 0.1685 0.0000 0.243 Uiso 0.35 1 calc R U P . .
H2CC H 0.0785 0.2297 0.0437 0.243 Uiso 0.35 1 calc R U P . .
O2AA O 0.080(2) 0.1743(18) 0.2261(11) 0.083(8) Uiso 0.2 1 d . . P D 2
C28A C 0.1547(6) 0.2472(6) 0.2545(4) 0.039(2) Uani 0.8 1 d . U P B 1
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'
S S 0.1246 0.1234 '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
O12 Zn1 O7 126.79(16) 1_545 .
O12 Zn1 O4 115.31(15) 1_545 1_456
O7 Zn1 O4 107.86(15) . 1_456
O12 Zn1 N1 98.80(16) 1_545 .
O7 Zn1 N1 104.78(17) . .
O4 Zn1 N1 97.79(16) 1_456 .
O1AA Zn2 O1 91.6(6) 1_565 .
O1AA Zn2 O10 126.5(6) 1_565 .
O1 Zn2 O10 104.47(17) . .
O1AA Zn2 N4 126.7(6) 1_565 1_454
O1 Zn2 N4 97.43(17) . 1_454
O10 Zn2 N4 101.76(18) . 1_454
O1 Zn2 O5 105.45(17) . 1_565
O10 Zn2 O5 146.36(18) . 1_565
N4 Zn2 O5 89.30(19) 1_454 1_565
O1 Zn2 O6 112.07(18) . 1_565
O10 Zn2 O6 95.09(19) . 1_565
N4 Zn2 O6 141.03(19) 1_454 1_565
O5 Zn2 O6 59.3(2) 1_565 1_565
O1 Zn2 C27A 110.0(2) . 1_565
O10 Zn2 C27A 123.1(3) . 1_565
N4 Zn2 C27A 116.5(2) 1_454 1_565
O5 Zn2 C27A 29.3(2) 1_565 1_565
O6 Zn2 C27A 30.1(2) 1_565 1_565
O14 S1 O13 119.0(2) . .
O14 S1 C68 108.8(2) . .
O13 S1 C68 107.5(2) . .
O14 S1 C65 107.8(2) . .
O13 S1 C65 108.7(2) . .
C68 S1 C65 104.0(2) . .
C1 O1 Zn2 131.6(4) . .
C20 O4 Zn1 121.5(3) . 1_654
C27A O5 Zn2 90.7(5) . 1_545
C27A O6 Zn2 89.7(5) . 1_545
C28B O7 Zn1 133(2) . .
C28A O7 Zn1 120.9(4) . .
C47 O10 Zn2 110.2(4) . .
C54 O12 Zn1 112.9(3) . 1_565
C55 N1 C57 105.4(4) . .
C55 N1 Zn1 127.9(3) . .
C57 N1 Zn1 126.3(3) . .
C55 N2 C56 107.7(4) . .
C55 N2 C62 124.3(4) . .
C56 N2 C62 127.8(4) . .
C74 N3 C75 106.4(4) . .
C74 N3 C71 123.9(4) . .
C75 N3 C71 128.9(4) . .
C74 N4 C80 104.5(5) . .
C74 N4 Zn2 126.5(3) . 1_656
C80 N4 Zn2 129.0(4) . 1_656
O2 C1 O1 126.1(5) . .
O2 C1 C2 120.0(5) . .
O1 C1 C2 113.9(5) . .
C3 C2 C7 119.2(5) . .
C3 C2 C1 120.5(5) . .
C7 C2 C1 120.3(5) . .
C2 C3 C4 120.8(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 120.3(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 118.9(5) . .
C6 C5 C8 121.7(5) . .
C4 C5 C8 119.4(5) . .
C5 C6 C7 120.5(5) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 120.2(5) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C13 C8 C9 118.9(4) . .
C13 C8 C5 121.6(5) . .
C9 C8 C5 119.5(4) . .
C10 C9 C8 120.8(5) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 118.7(5) . .
C9 C10 C21 119.8(4) . .
C11 C10 C21 121.3(4) . .
C12 C11 C10 121.1(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 119.1(5) . .
C11 C12 C14 119.3(4) . .
C13 C12 C14 121.4(4) . .
C8 C13 C12 121.2(5) . .
C8 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C19 C14 C15 118.0(5) . .
C19 C14 C12 121.8(5) . .
C15 C14 C12 120.0(5) . .
C16 C15 C14 121.4(5) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 120.0(5) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 119.1(5) . .
C18 C17 C20 121.4(5) . .
C16 C17 C20 119.5(5) . .
C17 C18 C19 121.0(5) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C14 120.3(5) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
O3 C20 O4 125.8(5) . .
O3 C20 C17 119.2(5) . .
O4 C20 C17 115.0(5) . .
C23 C22 C21 120.8(6) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 121.3(6) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C3AA C24 C0AA 120.0 . .
C23 C24 C25 119.6(5) . .
C3AA C24 C27B 127.3(11) . .
C0AA C24 C27B 112.5(10) . .
C23 C24 C27A 121.9(6) . .
C25 C24 C27A 117.4(6) . .
C2AA C3AA C24 120.0 . .
C2AA C3AA H3AA 120.0 . .
C24 C3AA H3AA 120.0 . .
C3AA C2AA C21 120.0 . .
C3AA C2AA H2AA 120.0 . .
C21 C2AA H2AA 120.0 . .
C1AA C21 C2AA 120.0 . .
C22 C21 C26 117.7(5) . .
C22 C21 C10 121.6(5) . .
C1AA C21 C10 118.4(4) . .
C2AA C21 C10 121.5(4) . .
C26 C21 C10 120.7(5) . .
C21 C1AA C0AA 120.0 . .
C21 C1AA H1AA 120.0 . .
C0AA C1AA H1AA 120.0 . .
C1AA C0AA C24 120.0 . .
C1AA C0AA H0AA 120.0 . .
C24 C0AA H0AA 120.0 . .
C26 C25 C24 119.1(6) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C21 121.0(6) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
O0AA C27B O1AA 126.1(19) . .
O0AA C27B C24 123.3(17) . .
O1AA C27B C24 110.6(16) . .
O7 C28B O2AA 113(3) . .
O7 C28B C29B 132(4) . .
O2AA C28B C29B 113(3) . .
C7AA C29B C5AA 114(3) . .
C7AA C29B C28B 129(3) . .
C5AA C29B C28B 117(3) . .
C29A C30 C31 120.0(7) . .
C29A C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32A 119.6(8) . .
C30 C31 H31 120.2 . .
C32A C31 H31 120.2 . .
C6AA C32B C4AA 123(4) . .
C6AA C32B C35 121(4) . .
C4AA C32B C35 111(4) . .
C34 C33 C32A 122.4(8) . .
C34 C33 H33 118.8 . .
C32A C33 H33 118.8 . .
C29A C34 C33 121.5(8) . .
C29A C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C40 C35 C36 119.2(6) . .
C40 C35 C32A 120.8(6) . .
C36 C35 C32A 119.8(6) . .
C40 C35 C32B 125(2) . .
C36 C35 C32B 114.8(19) . .
C37 C36 C35 121.0(6) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C36 C37 C38 119.8(6) . .
C36 C37 C48 119.6(5) . .
C38 C37 C48 120.6(6) . .
C37 C38 C39 120.3(6) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C40 C39 C38 118.5(6) . .
C40 C39 C41 121.1(6) . .
C38 C39 C41 120.3(6) . .
C35 C40 C39 121.1(6) . .
C35 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C46 C41 C42 118.6(7) . .
C46 C41 C39 119.8(8) . .
C42 C41 C39 121.4(9) . .
C41 C42 C43 121.9(9) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
C44 C43 C42 116.6(9) . .
C44 C43 H43 121.7 . .
C42 C43 H43 121.7 . .
C45 C44 C43 122.0(7) . .
C45 C44 C47 119.6(7) . .
C43 C44 C47 118.3(7) . .
C44 C45 C46 119.7(8) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C41 C46 C45 120.9(9) . .
C41 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
O9 C47 O10 124.6(6) . .
O9 C47 C44 120.5(7) . .
O10 C47 C44 115.0(6) . .
C53 C48 C49 118.2(5) . .
C53 C48 C37 120.6(7) . .
C49 C48 C37 121.1(7) . .
C50 C49 C48 120.5(6) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C51 C50 C49 120.0(6) . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.5(5) . .
C50 C51 C54 119.4(5) . .
C52 C51 C54 120.1(5) . .
C51 C52 C53 119.6(6) . .
C51 C52 H52 120.2 . .
C53 C52 H52 120.2 . .
C48 C53 C52 121.3(6) . .
C48 C53 H53 119.4 . .
C52 C53 H53 119.4 . .
O11 C54 O12 123.7(5) . .
O11 C54 C51 120.9(5) . .
O12 C54 C51 115.4(5) . .
N1 C55 N2 113.3(4) . .
N1 C55 H55 123.4 . .
N2 C55 H55 123.4 . .
C61 C56 N2 133.3(5) . .
C61 C56 C57 121.8(4) . .
N2 C56 C57 104.9(4) . .
C58 C57 C56 120.3(5) . .
C58 C57 N1 131.0(5) . .
C56 C57 N1 108.7(4) . .
C59 C58 C57 118.1(5) . .
C59 C58 H58 121.0 . .
C57 C58 H58 121.0 . .
C58 C59 C60 121.2(5) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C61 C60 C59 121.6(5) . .
C61 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
C60 C61 C56 117.0(5) . .
C60 C61 H61 121.5 . .
C56 C61 H61 121.5 . .
C67 C62 C63 122.1(4) . .
C67 C62 N2 119.9(4) . .
C63 C62 N2 118.0(4) . .
C64 C63 C62 119.2(5) . .
C64 C63 H63 120.4 . .
C62 C63 H63 120.4 . .
C65 C64 C63 118.8(5) . .
C65 C64 H64 120.6 . .
C63 C64 H64 120.6 . .
C66 C65 C64 121.4(5) . .
C66 C65 S1 120.0(4) . .
C64 C65 S1 118.5(4) . .
C65 C66 C67 119.7(4) . .
C65 C66 H66 120.1 . .
C67 C66 H66 120.1 . .
C62 C67 C66 118.7(5) . .
C62 C67 H67 120.7 . .
C66 C67 H67 120.7 . .
C69 C68 C73 120.6(5) . .
C69 C68 S1 119.2(4) . .
C73 C68 S1 120.1(4) . .
C70 C69 C68 119.2(5) . .
C70 C69 H69 120.4 . .
C68 C69 H69 120.4 . .
C69 C70 C71 120.5(5) . .
C69 C70 H70 119.8 . .
C71 C70 H70 119.8 . .
C70 C71 C72 120.6(5) . .
C70 C71 N3 119.4(4) . .
C72 C71 N3 119.9(4) . .
C73 C72 C71 119.4(5) . .
C73 C72 H72 120.3 . .
C71 C72 H72 120.3 . .
C72 C73 C68 119.6(5) . .
C72 C73 H73 120.2 . .
C68 C73 H73 120.2 . .
N4 C74 N3 113.5(5) . .
N4 C74 H74 123.3 . .
N3 C74 H74 123.3 . .
C80 C75 C76 122.9(5) . .
C80 C75 N3 105.0(5) . .
C76 C75 N3 132.1(5) . .
C77 C76 C75 115.2(6) . .
C77 C76 H76 122.4 . .
C75 C76 H76 122.4 . .
C78 C77 C76 122.9(6) . .
C78 C77 H77 118.6 . .
C76 C77 H77 118.6 . .
C79 C78 C77 120.9(6) . .
C79 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
C78 C79 C80 118.3(6) . .
C78 C79 H79 120.9 . .
C80 C79 H79 120.9 . .
C75 C80 C79 119.8(5) . .
C75 C80 N4 110.6(5) . .
C79 C80 N4 129.6(6) . .
C27B O1AA Zn2 109.9(14) . 1_545
O5 C27A O6 120.0(7) . .
O5 C27A C24 119.3(8) . .
O6 C27A C24 120.7(7) . .
O5 C27A Zn2 60.0(4) . 1_545
O6 C27A Zn2 60.2(4) . 1_545
C24 C27A Zn2 174.5(6) . 1_545
C29B C7AA C6AA 123(3) . .
C29B C7AA H7AA 118.4 . .
C6AA C7AA H7AA 118.4 . .
C32B C6AA C7AA 120(4) . .
C29B C5AA C4AA 123(3) . .
C29B C5AA H5AA 118.3 . .
C4AA C5AA H5AA 118.3 . .
C32B C4AA C5AA 115(3) . .
C33 C32A C31 117.1(9) . .
C33 C32A C35 124.2(9) . .
C31 C32A C35 118.4(9) . .
C34 C29A C30 118.8(8) . .
C34 C29A C28A 122.8(8) . .
C30 C29A C28A 118.2(8) . .
C1BA N2BA C0BA 122.3(7) . .
C1BA N2BA C4BA 121.6(7) . .
C0BA N2BA C4BA 116.1(6) . .
C9AA N8AA C3BA 114.1(7) . .
C9AA N8AA H8AA 108.7 . .
C3BA N8AA H8AA 108.7 . .
C9AA N8AA H8AB 108.7 . .
C3BA N8AA H8AB 108.7 . .
H8AA N8AA H8AB 107.6 . .
N2BA C4BA H4BA 109.5 . .
N2BA C4BA H4BB 109.5 . .
H4BA C4BA H4BB 109.5 . .
N2BA C4BA H4BC 109.5 . .
H4BA C4BA H4BC 109.5 . .
H4BB C4BA H4BC 109.5 . .
N2BA C0BA H0BA 109.5 . .
N2BA C0BA H0BB 109.5 . .
H0BA C0BA H0BB 109.5 . .
N2BA C0BA H0BC 109.5 . .
H0BA C0BA H0BC 109.5 . .
H0BB C0BA H0BC 109.5 . .
C6BA N5BA C1A 116.9(11) . .
C6BA N5BA H5BA 108.1 . .
C1A N5BA H5BA 108.1 . .
C6BA N5BA H5BB 108.1 . .
C1A N5BA H5BB 108.1 . .
H5BA N5BA H5BB 107.3 . .
N8AA C9AA H9AA 109.5 . .
N8AA C9AA H9AB 109.5 . .
H9AA C9AA H9AB 109.5 . .
N8AA C9AA H9AC 109.5 . .
H9AA C9AA H9AC 109.5 . .
H9AB C9AA H9AC 109.5 . .
N8AA C3BA H3BA 109.5 . .
N8AA C3BA H3BB 109.5 . .
H3BA C3BA H3BB 109.5 . .
N8AA C3BA H3BC 109.5 . .
H3BA C3BA H3BC 109.5 . .
H3BB C3BA H3BC 109.5 . .
O6BA C1BA N2BA 123.2(9) . .
O6BA C1BA H1BA 118.4 . .
N2BA C1BA H1BA 118.4 . .
C9BA N7BA C0CA 125.1(18) . .
C9BA N7BA C2BA 123.1(18) . .
C0CA N7BA C2BA 111.7(16) . .
N7BA C9BA O8BA 125(2) . .
N7BA C9BA H9BA 117.5 . .
O8BA C9BA H9BA 117.5 . .
N7BA C0CA H0CA 109.5 . .
N7BA C0CA H0CB 109.5 . .
H0CA C0CA H0CB 109.5 . .
N7BA C0CA H0CC 109.5 . .
H0CA C0CA H0CC 109.5 . .
H0CB C0CA H0CC 109.5 . .
N7BA C2BA H2BA 109.5 . .
N7BA C2BA H2BB 109.5 . .
H2BA C2BA H2BB 109.5 . .
N7BA C2BA H2BC 109.5 . .
H2BA C2BA H2BC 109.5 . .
H2BB C2BA H2BC 109.5 . .
N5BA C1A H1AB 109.5 . .
N5BA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N5BA C1A H1AD 109.5 . .
H1AB C1A H1AD 109.5 . .
H1AC C1A H1AD 109.5 . .
N5BA C6BA H6BA 109.5 . .
N5BA C6BA H6BB 109.5 . .
H6BA C6BA H6BB 109.5 . .
N5BA C6BA H6BC 109.5 . .
H6BA C6BA H6BC 109.5 . .
H6BB C6BA H6BC 109.5 . .
C7BA N8BA C2CA 118(3) . .
C7BA N8BA C1CA 146(3) . .
C2CA N8BA C1CA 96(2) . .
O5BA C7BA N8BA 121(3) . .
O5BA C7BA H7BA 119.6 . .
N8BA C7BA H7BA 119.6 . .
N8BA C1CA H1CA 109.5 . .
N8BA C1CA H1CB 109.5 . .
H1CA C1CA H1CB 109.5 . .
N8BA C1CA H1CC 109.5 . .
H1CA C1CA H1CC 109.5 . .
H1CB C1CA H1CC 109.5 . .
N8BA C2CA H2CA 109.5 . .
N8BA C2CA H2CB 109.5 . .
H2CA C2CA H2CB 109.5 . .
N8BA C2CA H2CC 109.5 . .
H2CA C2CA H2CC 109.5 . .
H2CB C2CA H2CC 109.5 . .
O8 C28A O7 124.8(7) . .
O8 C28A C29A 119.3(7) . .
O7 C28A C29A 115.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.939(3) 1_545
Zn1 O7 1.945(4) .
Zn1 O4 1.952(3) 1_456
Zn1 N1 2.042(4) .
Zn2 O1AA 1.93(2) 1_565
Zn2 O1 1.952(4) .
Zn2 O10 1.970(4) .
Zn2 N4 2.039(5) 1_454
Zn2 O5 2.193(5) 1_565
Zn2 O6 2.197(5) 1_565
Zn2 C27A 2.532(7) 1_565
S1 O14 1.431(4) .
S1 O13 1.440(3) .
S1 C68 1.758(5) .
S1 C65 1.761(5) .
O1 C1 1.278(7) .
O2 C1 1.243(7) .
O3 C20 1.249(6) .
O4 C20 1.270(6) .
O4 Zn1 1.952(3) 1_654
O5 C27A 1.240(9) .
O5 Zn2 2.193(5) 1_545
O6 C27A 1.270(10) .
O6 Zn2 2.197(5) 1_545
O7 C28B 1.11(4) .
O7 C28A 1.246(9) .
O8 C28A 1.237(9) .
O9 C47 1.264(8) .
O10 C47 1.286(8) .
O11 C54 1.223(6) .
O12 C54 1.265(6) .
O12 Zn1 1.939(3) 1_565
N1 C55 1.311(6) .
N1 C57 1.410(6) .
N2 C55 1.345(6) .
N2 C56 1.392(6) .
N2 C62 1.435(6) .
N3 C74 1.369(7) .
N3 C75 1.400(7) .
N3 C71 1.419(7) .
N4 C74 1.311(7) .
N4 C80 1.400(7) .
N4 Zn2 2.039(5) 1_656
C1 C2 1.512(7) .
C2 C3 1.382(8) .
C2 C7 1.392(8) .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C4 C5 1.401(7) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C5 C8 1.494(7) .
C6 C7 1.396(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.380(7) .
C8 C9 1.400(7) .
C9 C10 1.391(7) .
C9 H9 0.9300 .
C10 C11 1.395(7) .
C10 C21 1.497(6) .
C11 C12 1.382(7) .
C11 H11 0.9300 .
C12 C13 1.390(7) .
C12 C14 1.474(7) .
C13 H13 0.9300 .
C14 C19 1.392(7) .
C14 C15 1.393(7) .
C15 C16 1.378(7) .
C15 H15 0.9300 .
C16 C17 1.393(7) .
C16 H16 0.9300 .
C17 C18 1.370(7) .
C17 C20 1.507(7) .
C18 C19 1.391(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C22 C23 1.378(9) .
C22 C21 1.382(7) .
C22 H22 0.9300 .
C23 C24 1.331(8) .
C23 H23 0.9300 .
C24 C3AA 1.3900 .
C24 C0AA 1.3900 .
C24 C25 1.405(9) .
C24 C27B 1.527(17) .
C24 C27A 1.529(8) .
C3AA C2AA 1.3900 .
C3AA H3AA 0.9300 .
C2AA C21 1.3900 .
C2AA H2AA 0.9300 .
C21 C1AA 1.3900 .
C21 C26 1.392(8) .
C1AA C0AA 1.3900 .
C1AA H1AA 0.9300 .
C0AA H0AA 0.9300 .
C25 C26 1.380(10) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27B O0AA 1.249(15) .
C27B O1AA 1.251(15) .
C28B O2AA 1.33(5) .
C28B C29B 1.43(5) .
C29B C7AA 1.36(5) .
C29B C5AA 1.38(5) .
C30 C29A 1.404(12) .
C30 C31 1.406(10) .
C30 H30 0.9300 .
C31 C32A 1.413(14) .
C31 H31 0.9300 .
C32B C6AA 1.26(6) .
C32B C4AA 1.38(6) .
C32B C35 1.53(5) .
C33 C34 1.371(10) .
C33 C32A 1.377(14) .
C33 H33 0.9300 .
C34 C29A 1.339(12) .
C34 H34 0.9300 .
C35 C40 1.376(8) .
C35 C36 1.400(8) .
C35 C32A 1.502(12) .
C36 C37 1.364(8) .
C36 H36 0.9300 .
C37 C38 1.381(9) .
C37 C48 1.493(8) .
C38 C39 1.416(9) .
C38 H38 0.9300 .
C39 C40 1.382(9) .
C39 C41 1.480(9) .
C40 H40 0.9300 .
C41 C46 1.372(13) .
C41 C42 1.418(14) .
C42 C43 1.430(10) .
C42 H42 0.9300 .
C43 C44 1.400(12) .
C43 H43 0.9300 .
C44 C45 1.391(11) .
C44 C47 1.504(9) .
C45 C46 1.412(9) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C48 C53 1.373(9) .
C48 C49 1.393(10) .
C49 C50 1.390(8) .
C49 H49 0.9300 .
C50 C51 1.361(8) .
C50 H50 0.9300 .
C51 C52 1.372(8) .
C51 C54 1.515(7) .
C52 C53 1.385(7) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C55 H55 0.9300 .
C56 C61 1.386(7) .
C56 C57 1.408(7) .
C57 C58 1.387(7) .
C58 C59 1.365(7) .
C58 H58 0.9300 .
C59 C60 1.414(8) .
C59 H59 0.9300 .
C60 C61 1.368(7) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C67 1.372(7) .
C62 C63 1.388(7) .
C63 C64 1.387(7) .
C63 H63 0.9300 .
C64 C65 1.385(7) .
C64 H64 0.9300 .
C65 C66 1.384(7) .
C66 C67 1.387(7) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 C69 1.387(7) .
C68 C73 1.404(7) .
C69 C70 1.361(7) .
C69 H69 0.9300 .
C70 C71 1.388(7) .
C70 H70 0.9300 .
C71 C72 1.389(7) .
C72 C73 1.364(7) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 C80 1.384(8) .
C75 C76 1.395(7) .
C76 C77 1.389(8) .
C76 H76 0.9300 .
C77 C78 1.379(10) .
C77 H77 0.9300 .
C78 C79 1.370(9) .
C78 H78 0.9300 .
C79 C80 1.399(8) .
C79 H79 0.9300 .
O1AA Zn2 1.93(2) 1_545
C27A Zn2 2.532(7) 1_545
C7AA C6AA 1.40(5) .
C7AA H7AA 0.9300 .
C5AA C4AA 1.42(4) .
C5AA H5AA 0.9300 .
C29A C28A 1.517(12) .
N2BA C1BA 1.296(10) .
N2BA C0BA 1.440(8) .
N2BA C4BA 1.447(8) .
N8AA C9AA 1.395(10) .
N8AA C3BA 1.487(10) .
N8AA H8AA 0.8900 .
N8AA H8AB 0.8900 .
C4BA H4BA 0.9600 .
C4BA H4BB 0.9600 .
C4BA H4BC 0.9600 .
C0BA H0BA 0.9600 .
C0BA H0BB 0.9600 .
C0BA H0BC 0.9600 .
N5BA C6BA 1.477(14) .
N5BA C1A 1.525(14) .
N5BA H5BA 0.8900 .
N5BA H5BB 0.8900 .
C9AA H9AA 0.9600 .
C9AA H9AB 0.9600 .
C9AA H9AC 0.9600 .
C3BA H3BA 0.9600 .
C3BA H3BB 0.9600 .
C3BA H3BC 0.9600 .
C1BA O6BA 1.250(10) .
C1BA H1BA 0.9300 .
O8BA C9BA 1.282(19) .
N7BA C9BA 1.230(17) .
N7BA C0CA 1.339(15) .
N7BA C2BA 1.371(17) .
C9BA H9BA 0.9300 .
C0CA H0CA 0.9600 .
C0CA H0CB 0.9600 .
C0CA H0CC 0.9600 .
C2BA H2BA 0.9600 .
C2BA H2BB 0.9600 .
C2BA H2BC 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C1A H1AD 0.9600 .
C6BA H6BA 0.9600 .
C6BA H6BB 0.9600 .
C6BA H6BC 0.9600 .
N8BA C7BA 1.30(3) .
N8BA C2CA 1.50(3) .
N8BA C1CA 1.51(3) .
O5BA C7BA 1.10(3) .
C7BA H7BA 0.9300 .
C1CA H1CA 0.9600 .
C1CA H1CB 0.9600 .
C1CA H1CC 0.9600 .
C2CA H2CA 0.9600 .
C2CA H2CB 0.9600 .
C2CA H2CC 0.9600 .
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 0.500 0.134 1.000 1020 289 ' '
