#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:33:47 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515398.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_4515398
loop_
_publ_author_name
'Fu, Hong-Ru'
'Wu, Xiao-Xia'
'Ma, Lu-Fang'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Dual-Emission SG7@MOF Sensor via SC-SC Transformation: Enhancing the
 Formation of Excimer Emission and the Range and Sensitivity of Detection.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              18012
_journal_page_last               18020
_journal_paper_doi               10.1021/acsami.8b05614
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C124 H92 N30 O18 S3 Zn4'
_chemical_formula_sum            'C124 H92 N30 O18 S3 Zn4'
_chemical_formula_weight         2647.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.987(7)
_cell_length_b                   31.548(6)
_cell_length_c                   16.376(3)
_cell_measurement_reflns_used    21695
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.7540
_cell_measurement_theta_min      3.6140
_cell_volume                     16215(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.1169
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56228
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       block
_exptl_crystal_F_000             5432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.872
_exptl_transmission_factor_min   0.815
_refine_diff_density_max         2.466
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         14219
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0754
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2841
_refine_ls_wR_factor_ref         0.3012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11252
_reflns_number_total             14219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b05614_si_002.cif
_cod_data_source_block           SG7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515398
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn -0.36990(2) 0.30603(2) -0.25971(3) 0.0279(2) Uani 1 1 d . . .
Zn2 Zn -0.62644(2) 0.69576(2) -0.52469(3) 0.0249(2) Uani 1 1 d . . .
N3 N -0.15280(11) -0.13846(11) -0.0450(2) 0.0269(8) Uani 1 1 d . . .
O1 O -0.35913(9) 0.28223(10) -0.35965(19) 0.0297(7) Uani 1 1 d . U .
N2 N -0.16820(11) -0.07069(11) -0.0604(2) 0.0272(8) Uani 1 1 d . . .
N14 N -0.56517(11) 0.69945(11) -0.4575(2) 0.0273(8) Uani 1 1 d . . .
N4 N 0.00009(10) 0.18989(13) 0.1377(3) 0.0374(11) Uani 1 1 d . . .
N11 N -0.32657(10) 0.42935(11) -0.2019(2) 0.0250(7) Uani 1 1 d . . .
N13 N -0.49894(10) 0.68763(12) -0.3787(2) 0.0278(8) Uani 1 1 d . . .
N12 N -0.34165(10) 0.36154(11) -0.2281(2) 0.0269(8) Uani 1 1 d . . .
N8 N -0.34577(9) 0.60673(11) -0.1954(2) 0.0232(7) Uani 1 1 d . . .
N7 N -0.34310(11) 0.26246(11) -0.1698(2) 0.0306(8) Uani 1 1 d . . .
N1 N -0.15305(11) 0.10710(11) -0.0394(2) 0.0293(8) Uani 1 1 d . . .
N10 N -0.16079(10) 0.76060(11) 0.0162(2) 0.0287(8) Uani 1 1 d . . .
C21 C -0.19272(12) -0.13387(14) -0.1049(3) 0.0284(9) Uani 1 1 d . . .
H21A H -0.2100 -0.1559 -0.1336 0.034 Uiso 1 1 calc R U .
C44 C -0.29973(12) 0.50044(14) -0.2102(3) 0.0257(9) Uani 1 1 d . . .
H44A H -0.2752 0.4889 -0.2177 0.031 Uiso 1 1 calc R U .
C34 C -0.38563(11) 0.62561(13) -0.2384(2) 0.0229(8) Uani 1 1 d . . .
C19 C -0.13920(13) -0.09983(13) -0.0197(3) 0.0256(9) Uani 1 1 d . . .
H19A H -0.1132 -0.0936 0.0207 0.031 Uiso 1 1 calc R U .
C38 C -0.45106(12) 0.62676(14) -0.3556(3) 0.0260(9) Uani 1 1 d . . .
H38A H -0.4694 0.6140 -0.4042 0.031 Uiso 1 1 calc R U .
C40 C -0.34115(11) 0.56146(13) -0.1967(2) 0.0230(8) Uani 1 1 d . . .
C42 C -0.36806(12) 0.49162(13) -0.1865(2) 0.0242(9) Uani 1 1 d . . .
H42A H -0.3891 0.4741 -0.1782 0.029 Uiso 1 1 calc R U .
C29 C -0.28164(12) 0.61788(13) -0.0742(3) 0.0273(9) Uani 1 1 d . . .
H29A H -0.2853 0.5913 -0.0529 0.033 Uiso 1 1 calc R U .
C6 C -0.19458(13) 0.04221(14) -0.0406(3) 0.0285(9) Uani 1 1 d . . .
H6A H -0.2173 0.0582 -0.0352 0.034 Uiso 1 1 calc R U .
N5 N 0.06734(12) 0.19896(13) 0.2117(3) 0.0441(11) Uani 1 1 d . . .
C5 C -0.19802(13) -0.00129(14) -0.0469(3) 0.0288(9) Uani 1 1 d . . .
H5A H -0.2233 -0.0144 -0.0474 0.035 Uiso 1 1 calc R U .
C52 C -0.53746(11) 0.67046(14) -0.4189(3) 0.0248(9) Uani 1 1 d . . .
H52A H -0.5435 0.6417 -0.4192 0.030 Uiso 1 1 calc R U .
C28 C -0.31047(12) 0.63161(14) -0.1513(3) 0.0264(9) Uani 1 1 d . . .
N9 N -0.20894(10) 0.70975(12) -0.0108(2) 0.0293(8) Uani 1 1 d . . .
C36 C -0.43459(12) 0.68390(14) -0.2561(3) 0.0260(9) Uani 1 1 d . . .
H36A H -0.4417 0.7098 -0.2372 0.031 Uiso 1 1 calc R U .
C45 C -0.30479(12) 0.54400(13) -0.2083(3) 0.0260(9) Uani 1 1 d . . .
H45A H -0.2835 0.5617 -0.2150 0.031 Uiso 1 1 calc R U .
C1 C -0.15667(13) 0.06258(13) -0.0423(2) 0.0259(9) Uani 1 1 d . . .
C33 C -0.30304(12) 0.67163(14) -0.1828(3) 0.0287(9) Uani 1 1 d . . .
H33A H -0.3206 0.6809 -0.2358 0.034 Uiso 1 1 calc R U .
C2 C -0.12305(13) 0.03685(14) -0.0472(3) 0.0286(9) Uani 1 1 d . . .
H2A H -0.0975 0.0495 -0.0469 0.034 Uiso 1 1 calc R U .
C46 C -0.19287(13) 0.74312(14) -0.0420(3) 0.0308(10) Uani 1 1 d . . .
H46A H -0.2034 0.7526 -0.0984 0.037 Uiso 1 1 calc R U .
C31 C -0.24243(12) 0.68285(14) -0.0582(3) 0.0275(9) Uani 1 1 d . . .
C7 C -0.11405(13) 0.12715(13) 0.0053(3) 0.0284(9) Uani 1 1 d . . .
C12 C -0.10529(13) 0.16696(14) -0.0229(3) 0.0322(10) Uani 1 1 d . . .
H12A H -0.1242 0.1793 -0.0713 0.039 Uiso 1 1 calc R U .
C49 C -0.35755(12) 0.40026(13) -0.2352(3) 0.0259(9) Uani 1 1 d . . .
H49A H -0.3862 0.4068 -0.2599 0.031 Uiso 1 1 calc R U .
C41 C -0.37239(12) 0.53482(13) -0.1848(2) 0.0241(9) Uani 1 1 d . . .
H41A H -0.3966 0.5464 -0.1757 0.029 Uiso 1 1 calc R U .
N6 N -0.29817(11) 0.21160(12) -0.1112(2) 0.0286(8) Uani 1 1 d . . .
C43 C -0.33204(12) 0.47416(13) -0.2006(2) 0.0222(8) Uani 1 1 d . . .
C37 C -0.46150(11) 0.66589(13) -0.3292(3) 0.0247(9) Uani 1 1 d . . .
C32 C -0.27053(13) 0.69680(14) -0.1365(3) 0.0345(11) Uani 1 1 d . . .
H32A H -0.2669 0.7236 -0.1570 0.041 Uiso 1 1 calc R U .
C39 C -0.41411(12) 0.60682(13) -0.3109(2) 0.0244(9) Uani 1 1 d . . .
H39A H -0.4078 0.5804 -0.3289 0.029 Uiso 1 1 calc R U .
C50 C -0.28845(12) 0.40722(14) -0.1709(3) 0.0284(9) Uani 1 1 d . . .
H50A H -0.2616 0.4187 -0.1446 0.034 Uiso 1 1 calc R U .
C4 C -0.16398(13) -0.02549(13) -0.0527(2) 0.0264(9) Uani 1 1 d . . .
C8 C -0.08474(13) 0.10848(14) 0.0767(3) 0.0300(9) Uani 1 1 d . . .
H8A H -0.0905 0.0820 0.0954 0.036 Uiso 1 1 calc R U .
C20 C -0.20254(13) -0.09243(14) -0.1149(3) 0.0278(9) Uani 1 1 d . . .
H20A H -0.2274 -0.0806 -0.1511 0.033 Uiso 1 1 calc R U .
C10 C -0.03924(13) 0.16854(14) 0.0923(3) 0.0337(10) Uani 1 1 d . . .
C51 C -0.29795(14) 0.36601(15) -0.1864(3) 0.0320(10) Uani 1 1 d . . .
H51A H -0.2785 0.3438 -0.1717 0.038 Uiso 1 1 calc R U .
C53 C -0.50310(14) 0.73133(15) -0.3916(3) 0.0397(12) Uani 1 1 d . . .
H53A H -0.4821 0.7518 -0.3711 0.048 Uiso 1 1 calc R U .
C3 C -0.12652(13) -0.00629(14) -0.0523(3) 0.0292(9) Uani 1 1 d . . .
H3A H -0.1036 -0.0226 -0.0556 0.035 Uiso 1 1 calc R U .
C35 C -0.39752(12) 0.66428(13) -0.2108(3) 0.0250(9) Uani 1 1 d . . .
H35A H -0.3800 0.6768 -0.1610 0.030 Uiso 1 1 calc R U .
C25 C -0.30902(13) 0.24106(13) -0.1734(3) 0.0275(9) Uani 1 1 d . . .
H25A H -0.2947 0.2458 -0.2133 0.033 Uiso 1 1 calc R U .
C13 C -0.19050(13) 0.13288(13) -0.0594(3) 0.0272(9) Uani 1 1 d . . .
C11 C -0.06747(14) 0.18813(14) 0.0228(3) 0.0348(11) Uani 1 1 d . . .
H11A H -0.0617 0.2151 0.0062 0.042 Uiso 1 1 calc R U .
C30 C -0.24773(12) 0.64295(14) -0.0286(3) 0.0277(9) Uani 1 1 d . . .
H30A H -0.2286 0.6329 0.0220 0.033 Uiso 1 1 calc R U .
C54 C -0.54406(14) 0.73780(15) -0.4403(3) 0.0397(11) Uani 1 1 d . . .
H54A H -0.5561 0.7641 -0.4592 0.048 Uiso 1 1 calc R U .
C22 C 0.03723(13) 0.17036(16) 0.1745(3) 0.0403(12) Uani 1 1 d . . .
H22A H 0.0415 0.1412 0.1744 0.048 Uiso 1 1 calc R U .
C48 C -0.15568(14) 0.73729(15) 0.0902(3) 0.0381(11) Uani 1 1 d . . .
H48A H -0.1351 0.7423 0.1426 0.046 Uiso 1 1 calc R U .
C9 C -0.04719(13) 0.12919(15) 0.1201(3) 0.0342(10) Uani 1 1 d . . .
H9A H -0.0276 0.1166 0.1673 0.041 Uiso 1 1 calc R U .
C27 C -0.35419(13) 0.24565(15) -0.1017(3) 0.0351(10) Uani 1 1 d . . .
H27A H -0.3773 0.2544 -0.0846 0.042 Uiso 1 1 calc R U .
C24 C 0.04824(16) 0.23763(17) 0.1961(5) 0.0630(18) Uani 1 1 d . . .
H24A H 0.0615 0.2635 0.2139 0.076 Uiso 1 1 calc R U .
C23 C 0.00587(15) 0.23209(18) 0.1494(4) 0.0586(17) Uani 1 1 d . . .
H23A H -0.0145 0.2532 0.1300 0.070 Uiso 1 1 calc R U .
C14 C -0.22150(15) 0.13065(16) -0.1382(3) 0.0398(12) Uani 1 1 d . . .
H14A H -0.2183 0.1119 -0.1796 0.048 Uiso 1 1 calc R U .
C26 C -0.32670(14) 0.21478(16) -0.0637(3) 0.0363(11) Uani 1 1 d . . .
H26A H -0.3267 0.1989 -0.0159 0.044 Uiso 1 1 calc R U .
C47 C -0.18500(14) 0.70623(16) 0.0752(3) 0.0385(11) Uani 1 1 d . . .
H47A H -0.1885 0.6864 0.1144 0.046 Uiso 1 1 calc R U .
S1 S 0.10865(11) 0.33816(8) 0.1155(3) 0.1351(11) Uani 1 1 d . . .
C17 C -0.23122(13) 0.18651(14) -0.0143(3) 0.0292(9) Uani 1 1 d . . .
H17A H -0.2346 0.2050 0.0275 0.035 Uiso 1 1 calc R U .
C16 C -0.26186(13) 0.18420(14) -0.0932(3) 0.0274(9) Uani 1 1 d . . .
C18 C -0.19540(12) 0.16117(15) 0.0024(3) 0.0303(10) Uani 1 1 d . . .
H18A H -0.1744 0.1630 0.0553 0.036 Uiso 1 1 calc R U .
S2 S -0.06078(12) 0.33295(14) -0.0274(3) 0.1195(13) Uani 0.5 1 d . . P
O11 O -0.06078(12) 0.33295(14) -0.0274(3) 0.1195(13) Uani 0.5 1 d . U P
C15 C -0.25773(15) 0.15626(15) -0.1563(3) 0.0375(11) Uani 1 1 d . . .
H15A H -0.2787 0.1547 -0.2094 0.045 Uiso 1 1 calc R U .
O10 O 0.1339(3) 0.30464(19) 0.1634(6) 0.153(3) Uani 1 1 d . U .
O9 O 0.1280(2) 0.3780(2) 0.1446(6) 0.153(3) Uani 1 1 d . U .
O8 O 0.1030(3) 0.3296(3) 0.0227(6) 0.152(3) Uani 1 1 d . U .
C62 C 0.0050(5) 0.3447(3) 0.2109(8) 0.116(3) Uani 1 1 d . . .
C61 C 0.0238(4) 0.3397(3) 0.0602(10) 0.123(4) Uani 1 1 d . . .
H61A H 0.0304 0.3384 0.0090 0.147 Uiso 1 1 calc R U .
C60 C -0.0296(4) 0.3431(3) 0.1387(12) 0.128(4) Uani 1 1 d . . .
C59 C 0.0561(4) 0.3412(3) 0.1322(11) 0.130(4) Uani 1 1 d . . .
C58 C -0.0215(5) 0.3400(3) 0.0543(11) 0.158(6) Uani 1 1 d . . .
C57 C 0.0470(5) 0.3449(2) 0.2085(10) 0.130(5) Uani 1 1 d D . .
C56 C 0.0887(6) 0.3441(3) 0.2825(13) 0.210(10) Uani 1 1 d D . .
H56A H 0.1165 0.3444 0.2799 0.252 Uiso 1 1 calc R U .
O5 O -0.0876(3) 0.3666(4) -0.0358(7) 0.089(3) Uani 0.5 1 d . U P
O6 O -0.0858(4) 0.2906(3) -0.0239(8) 0.097(3) Uani 0.5 1 d . U P
O7 O -0.0422(3) 0.3316(4) -0.0946(6) 0.080(3) Uani 0.5 1 d . U P
C55 C -0.0730(7) 0.3428(4) 0.1353(12) 0.178(7) Uani 1 1 d D . .
H55A H -0.0935 0.3417 0.0817 0.213 Uiso 1 1 calc R U .
O4 O -0.45651(17) 0.43390(19) -0.2918(5) 0.093(2) Uani 1 1 d . U .
O3 O -0.4492(2) 0.4209(3) -0.4078(4) 0.116(2) Uani 1 1 d . U .
N15 N -0.4557(2) 0.4457(3) -0.3487(7) 0.093(2) Uani 1 1 d . . .
O2 O -0.4673(3) 0.4838(3) -0.3755(6) 0.178(4) Uani 1 1 d . U .
H1A H -0.3612(14) 0.2539(16) -0.364(3) 0.025(11) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 N12 111.83(14) . .
O1 Zn1 N5 102.69(17) . 8_455
N12 Zn1 N5 120.40(15) . 8_455
O1 Zn1 N7 101.59(14) . .
N12 Zn1 N7 110.39(14) . .
N5 Zn1 N7 108.11(17) 8_455 .
O1 Zn2 N14 115.06(14) 5_464 .
O1 Zn2 N3 101.48(14) 5_464 8_455
N14 Zn2 N3 117.66(14) . 8_455
O1 Zn2 N10 94.89(14) 5_464 8_465
N14 Zn2 N10 110.80(14) . 8_465
N3 Zn2 N10 114.42(14) 8_455 8_465
C19 N3 C21 106.4(4) . .
C19 N3 Zn2 134.2(3) . 8_556
C21 N3 Zn2 119.0(3) . 8_556
Zn1 O1 Zn2 129.54(17) . 5_464
C19 N2 C20 107.2(3) . .
C19 N2 C4 126.9(3) . .
C20 N2 C4 125.8(3) . .
C52 N14 C54 106.3(3) . .
C52 N14 Zn2 131.8(3) . .
C54 N14 Zn2 121.9(3) . .
C23 N4 C22 108.7(4) . .
C23 N4 C10 126.6(4) . .
C22 N4 C10 124.7(4) . .
C49 N11 C50 107.0(3) . .
C49 N11 C43 126.4(3) . .
C50 N11 C43 126.6(3) . .
C52 N13 C37 127.1(4) . .
C52 N13 C53 106.8(3) . .
C37 N13 C53 126.0(3) . .
C49 N12 C51 105.7(4) . .
C49 N12 Zn1 130.9(3) . .
C51 N12 Zn1 123.3(3) . .
C28 N8 C34 121.1(3) . .
C28 N8 C40 119.2(3) . .
C34 N8 C40 119.8(3) . .
C25 N7 C27 106.1(4) . .
C25 N7 Zn1 120.2(3) . .
C27 N7 Zn1 133.5(3) . .
C1 N1 C13 120.0(3) . .
C1 N1 C7 121.1(3) . .
C13 N1 C7 116.5(3) . .
C46 N10 C48 105.5(3) . .
C46 N10 Zn2 117.1(3) . 8_566
C48 N10 Zn2 136.2(3) . 8_566
C20 C21 N3 109.2(4) . .
C45 C44 C43 119.0(4) . .
C39 C34 N8 121.5(4) . .
C39 C34 C35 117.6(3) . .
N8 C34 C35 121.0(3) . .
N3 C19 N2 110.7(4) . .
C37 C38 C39 120.6(4) . .
C45 C40 C41 119.3(4) . .
C45 C40 N8 119.8(3) . .
C41 C40 N8 120.9(3) . .
C41 C42 C43 119.7(4) . .
C28 C29 C30 121.5(4) . .
C5 C6 C1 120.3(4) . .
C24 N5 C22 106.4(4) . .
C24 N5 Zn1 120.3(3) . 8_556
C22 N5 Zn1 128.8(3) . 8_556
C4 C5 C6 120.3(4) . .
N14 C52 N13 111.5(4) . .
C29 C28 N8 121.2(4) . .
C29 C28 C33 117.4(4) . .
N8 C28 C33 121.4(3) . .
C46 N9 C47 106.2(3) . .
C46 N9 C31 126.2(4) . .
C47 N9 C31 127.6(4) . .
C35 C36 C37 121.1(4) . .
C40 C45 C44 120.8(4) . .
N1 C1 C2 121.4(4) . .
N1 C1 C6 121.3(4) . .
C2 C1 C6 117.4(4) . .
C32 C33 C28 120.9(4) . .
C3 C2 C1 122.0(4) . .
N10 C46 N9 112.2(4) . .
C30 C31 C32 119.2(4) . .
C30 C31 N9 121.0(4) . .
C32 C31 N9 119.8(4) . .
C8 C7 C12 119.7(4) . .
C8 C7 N1 121.9(4) . .
C12 C7 N1 118.5(4) . .
C7 C12 C11 119.3(4) . .
N12 C49 N11 111.1(3) . .
C42 C41 C40 120.8(3) . .
C25 N6 C26 107.7(3) . .
C25 N6 C16 125.7(3) . .
C26 N6 C16 126.4(4) . .
N11 C43 C42 120.9(3) . .
N11 C43 C44 118.8(3) . .
C42 C43 C44 120.2(4) . .
C38 C37 C36 118.9(4) . .
C38 C37 N13 120.4(4) . .
C36 C37 N13 120.7(4) . .
C33 C32 C31 120.8(4) . .
C34 C39 C38 121.0(4) . .
C51 C50 N11 106.5(4) . .
C5 C4 C3 120.2(4) . .
C5 C4 N2 119.7(4) . .
C3 C4 N2 120.1(4) . .
C7 C8 C9 120.6(4) . .
C21 C20 N2 106.5(4) . .
C9 C10 C11 122.0(4) . .
C9 C10 N4 118.8(4) . .
C11 C10 N4 119.2(4) . .
C50 C51 N12 109.6(4) . .
C54 C53 N13 105.7(4) . .
C2 C3 C4 119.8(4) . .
C36 C35 C34 120.8(4) . .
N7 C25 N6 110.5(4) . .
C14 C13 C18 119.5(4) . .
C14 C13 N1 121.7(4) . .
C18 C13 N1 118.8(4) . .
C10 C11 C12 119.3(4) . .
C31 C30 C29 120.0(4) . .
C53 C54 N14 109.7(4) . .
N5 C22 N4 110.0(4) . .
C47 C48 N10 109.9(4) . .
C10 C9 C8 119.2(4) . .
N7 C27 C26 110.0(4) . .
N5 C24 C23 108.7(5) . .
N4 C23 C24 106.1(5) . .
C13 C14 C15 120.6(4) . .
C27 C26 N6 105.6(4) . .
C48 C47 N9 106.2(4) . .
O10 S1 O9 110.1(5) . .
O10 S1 O8 107.1(5) . .
O9 S1 O8 113.7(6) . .
O10 S1 C59 112.1(6) . .
O9 S1 C59 104.5(5) . .
O8 S1 C59 109.4(7) . .
C18 C17 C16 119.4(4) . .
C15 C16 C17 121.2(4) . .
C15 C16 N6 119.7(4) . .
C17 C16 N6 119.1(4) . .
C17 C18 C13 120.6(4) . .
C58 S2 O7 103.0(9) . .
C58 S2 O5 108.6(7) . .
O7 S2 O5 111.6(7) . .
C58 S2 O6 113.1(7) . .
O7 S2 O6 111.1(7) . .
O5 S2 O6 109.4(7) . .
C16 C15 C14 118.7(4) . .
C60 C62 C62 114.6(17) . 2
C60 C62 C57 123.1(13) . .
C62 C62 C57 122.3(17) 2 .
C59 C61 C58 125.7(14) . .
C58 C60 C62 117.6(12) . .
C58 C60 C55 115.6(16) . .
C62 C60 C55 126.8(17) . .
C61 C59 C57 117.9(13) . .
C61 C59 S1 113.7(12) . .
C57 C59 S1 128.3(12) . .
S2 C58 C60 117.6(14) . .
S2 C58 C61 127.9(16) . .
C60 C58 C61 114.1(12) . .
C59 C57 C62 121.4(15) . .
C59 C57 C56 108.8(15) . .
C62 C57 C56 129.5(16) . .
C57 C56 C55 103.0(18) . 2
C60 C55 C56 123.9(18) . 2
O4 N15 O2 124.5(11) . .
O4 N15 O3 121.1(10) . .
O2 N15 O3 113.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.930(3) .
Zn1 N12 1.976(4) .
Zn1 N5 1.983(4) 8_455
Zn1 N7 2.009(3) .
Zn2 O1 1.934(3) 5_464
Zn2 N14 1.985(4) .
Zn2 N3 1.989(4) 8_455
Zn2 N10 2.023(3) 8_465
N3 C19 1.320(5) .
N3 C21 1.386(5) .
N3 Zn2 1.989(4) 8_556
O1 Zn2 1.934(3) 5_464
N2 C19 1.346(5) .
N2 C20 1.388(5) .
N2 C4 1.435(5) .
N14 C52 1.310(5) .
N14 C54 1.381(6) .
N4 C23 1.350(7) .
N4 C22 1.338(6) .
N4 C10 1.448(5) .
N11 C49 1.357(5) .
N11 C50 1.390(5) .
N11 C43 1.426(5) .
N13 C52 1.352(5) .
N13 C37 1.427(5) .
N13 C53 1.395(6) .
N12 C49 1.320(5) .
N12 C51 1.400(5) .
N8 C28 1.406(5) .
N8 C34 1.418(5) .
N8 C40 1.437(5) .
N7 C25 1.328(5) .
N7 C27 1.383(6) .
N1 C1 1.409(5) .
N1 C13 1.431(5) .
N1 C7 1.418(5) .
N10 C46 1.308(5) .
N10 C48 1.383(6) .
N10 Zn2 2.023(3) 8_566
C21 C20 1.345(6) .
C44 C45 1.386(6) .
C44 C43 1.397(6) .
C34 C39 1.399(5) .
C34 C35 1.399(6) .
C38 C37 1.386(6) .
C38 C39 1.367(5) .
C40 C45 1.386(5) .
C40 C41 1.389(5) .
C42 C41 1.371(6) .
C42 C43 1.392(5) .
C29 C28 1.396(5) .
C29 C30 1.386(5) .
C6 C5 1.378(6) .
C6 C1 1.414(6) .
N5 C24 1.361(7) .
N5 C22 1.341(6) .
N5 Zn1 1.983(4) 8_556
C5 C4 1.385(6) .
C28 C33 1.413(6) .
N9 C46 1.348(5) .
N9 C47 1.391(6) .
N9 C31 1.419(5) .
C36 C35 1.368(6) .
C36 C37 1.375(6) .
C1 C2 1.396(6) .
C33 C32 1.362(6) .
C2 C3 1.366(6) .
C31 C30 1.379(6) .
C31 C32 1.402(6) .
C7 C8 1.398(6) .
C7 C12 1.398(6) .
C12 C11 1.410(6) .
N6 C25 1.344(5) .
N6 C26 1.396(5) .
N6 C16 1.432(5) .
C50 C51 1.343(6) .
C4 C3 1.375(6) .
C8 C9 1.387(6) .
C10 C9 1.375(6) .
C10 C11 1.375(7) .
C53 C54 1.357(6) .
C13 C14 1.379(6) .
C13 C18 1.396(6) .
C48 C47 1.345(6) .
C27 C26 1.346(6) .
C24 C23 1.382(8) .
C14 C15 1.397(6) .
S1 O10 1.423(7) .
S1 O9 1.424(8) .
S1 O8 1.497(8) .
S1 C59 1.838(14) .
C17 C18 1.382(6) .
C17 C16 1.377(6) .
C16 C15 1.396(6) .
S2 C58 1.566(14) .
S2 O7 1.415(10) .
S2 O5 1.361(11) .
S2 O6 1.580(11) .
C62 C60 1.369(18) .
C62 C62 1.42(2) 2
C62 C57 1.396(17) .
C61 C59 1.326(16) .
C61 C58 1.466(18) .
C60 C58 1.490(19) .
C60 C55 1.42(2) .
C59 C57 1.377(17) .
C57 C56 1.529(19) .
C56 C55 1.58(2) 2
C55 C56 1.58(2) 2
O4 N15 1.010(9) .
O3 N15 1.314(11) .
N15 O2 1.297(10) .
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 -0.041 0.250 97 34 ' '
2 0.000 0.041 0.750 97 34 ' '
3 0.500 0.000 0.564 2601 646 ' '
4 0.000 0.500 0.616 2601 646 ' '
5 0.500 0.459 0.250 97 34 ' '
6 0.500 0.541 0.750 97 34 ' '
