#------------------------------------------------------------------------------
#$Date: 2022-08-25 01:29:30 +0300 (Thu, 25 Aug 2022) $
#$Revision: 277391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245379.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_7245379
loop_
_publ_author_name
'Zhu, Ting'
'Chen, Ya'
'Yang, Xiaoping'
'Leng, Xilong'
'Schipper, Desmond'
_publ_section_title
;
 Construction of a Luminescent Eleven-metal Zn(II)-Tb(III) Nanocluster for
 Rapid and Quantitative Time-gated Detection of Guanosine-5-monophoshpate
 and RNA
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00753C
_journal_year                    2022
_chemical_formula_sum            'C178 H138 Cl24 N22 O62 S6 Tb5 Zn6'
_chemical_formula_weight         5807.08
_chemical_name_systematic        cluster-1
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.438(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.073(6)
_cell_length_b                   25.957(4)
_cell_length_c                   36.353(6)
_cell_measurement_reflns_used    20156
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      30.2011
_cell_measurement_theta_min      1.2905
_cell_volume                     31513(9)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2315
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11460
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.156
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         27536
_refine_ls_number_restraints     1006
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                13773
_reflns_number_total             27536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00753c2.cif
_cod_data_source_block           cluster-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7245379
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57713(6) 0.45086(12) 0.79870(5) 0.0980(9) Uani 1 1 d DU . .
Zn2 Zn 0.27601(6) 0.19123(10) 0.84762(8) 0.1092(10) Uani 1 1 d DU . .
Zn3 Zn 0.60383(5) 0.05702(7) 0.89262(5) 0.0528(5) Uani 1 1 d U . .
Tb1 Tb 0.5000 0.36552(4) 0.7500 0.0465(3) Uani 1 2 d SU . .
Tb2 Tb 0.69760(2) 0.11837(3) 0.91534(2) 0.0550(3) Uani 1 1 d DU . .
Tb3 Tb 0.36837(2) 0.13274(3) 0.88082(2) 0.0630(3) Uani 1 1 d U . .
S1 S 0.36221(13) 0.43469(19) 0.87383(12) 0.0704(14) Uani 1 1 d U . .
S2 S 0.51697(12) 0.28131(17) 0.94346(11) 0.0578(12) Uani 1 1 d U . .
S3 S 0.27175(12) -0.04751(18) 0.73497(12) 0.0642(13) Uani 1 1 d U . .
Cl1 Cl 0.20512(17) 0.4281(3) 0.62791(17) 0.149(3) Uani 1 1 d U . .
Cl2 Cl 0.34119(19) 0.4528(3) 0.57826(15) 0.128(2) Uani 1 1 d U . .
Cl3 Cl 0.1028(3) 0.3373(4) 0.7498(4) 0.251(5) Uani 1 1 d U . .
Cl4 Cl 0.1527(3) 0.1400(4) 0.7697(3) 0.231(4) Uani 1 1 d U . .
Cl5 Cl 0.28772(19) 0.3022(4) 0.7419(2) 0.194(4) Uani 1 1 d U . .
Cl6 Cl 0.40388(18) 0.2693(3) 0.65988(14) 0.131(2) Uani 1 1 d U . .
Cl7 Cl 0.41125(14) 0.0210(2) 0.76404(16) 0.112(2) Uani 1 1 d U . .
Cl8 Cl 0.55063(14) -0.07736(19) 0.80834(14) 0.0896(16) Uani 1 1 d U . .
Cl9 Cl 0.50379(19) -0.1085(3) 0.89596(19) 0.141(2) Uani 1 1 d U . .
Cl10 Cl 0.50034(14) 0.0786(2) 0.95587(14) 0.0982(17) Uani 1 1 d U . .
Cl11 Cl 0.9119(3) 0.0332(4) 0.9867(3) 0.256(4) Uani 1 1 d DU . .
Cl12 Cl 0.82036(18) 0.2035(3) 0.9851(2) 0.169(3) Uani 1 1 d DU . .
N1 N 0.3791(4) 0.4376(5) 0.7329(4) 0.078(4) Uani 1 1 d DU . .
N2 N 0.2747(4) 0.2706(5) 0.8376(4) 0.069(4) Uani 1 1 d U . .
N3 N 0.4725(3) 0.3323(5) 0.8029(3) 0.055(3) Uani 1 1 d U . .
N4 N 0.5558(3) 0.1097(5) 0.8850(3) 0.047(3) Uani 1 1 d U . .
N5 N 0.3607(4) 0.0486(5) 0.8479(3) 0.064(4) Uani 1 1 d U . .
N6 N 0.7382(3) 0.0575(5) 0.8893(3) 0.060(4) Uani 1 1 d U . .
N7 N 0.4159(5) 0.1760(7) 0.8313(5) 0.083(5) Uani 1 1 d U . .
N8 N 0.7075(5) 0.0846(8) 0.9906(6) 0.098(6) Uani 1 1 d U . .
N9 N 0.7121(7) 0.2899(9) 0.9295(6) 0.152(8) Uani 1 1 d DU . .
N10 N 0.6110(6) 0.0121(10) 1.0033(7) 0.147(7) Uani 1 1 d U . .
N11 N 0.4293(7) 0.1971(7) 0.9948(6) 0.168(6) Uani 1 1 d DU . .
O1 O 0.4567(3) 0.4329(4) 0.7561(3) 0.054(3) Uani 1 1 d U . .
O2 O 0.3873(3) 0.4490(4) 0.9096(3) 0.081(4) Uani 1 1 d U . .
O3 O 0.3238(3) 0.4585(5) 0.8634(3) 0.083(4) Uani 1 1 d U . .
O4 O 0.3368(3) 0.2118(5) 0.8703(3) 0.083(4) Uani 1 1 d U . .
O5 O 0.2266(4) 0.1845(6) 0.8104(5) 0.140(6) Uani 1 1 d U . .
O6 O 0.5355(3) 0.3968(4) 0.8104(3) 0.057(3) Uani 1 1 d U . .
O7 O 0.6198(4) 0.4445(5) 0.8450(4) 0.107(4) Uani 1 1 d U . .
O8 O 0.5343(3) 0.3104(4) 0.9771(3) 0.069(3) Uani 1 1 d U . .
O9 O 0.4770(3) 0.2617(5) 0.9374(3) 0.077(3) Uani 1 1 d U . .
O10 O 0.6310(3) 0.1224(4) 0.9191(3) 0.054(3) Uani 1 1 d U . .
O11 O 0.5729(3) 0.0109(4) 0.8573(3) 0.060(3) Uani 1 1 d U . .
O12 O 0.4222(3) 0.0891(5) 0.9035(3) 0.081(4) Uani 1 1 d U . .
O13 O 0.3061(3) 0.1240(5) 0.8437(3) 0.081(4) Uani 1 1 d U . .
O14 O 0.2275(3) -0.0527(4) 0.7218(3) 0.071(3) Uani 1 1 d U . .
O15 O 0.2945(3) -0.0917(4) 0.7508(3) 0.075(3) Uani 1 1 d U . .
O17 O 0.7610(3) 0.1414(5) 0.9352(3) 0.094(4) Uani 1 1 d U . .
O18 O 0.5431(3) 0.3023(4) 0.7689(3) 0.063(3) Uani 1 1 d U . .
O19 O 0.3856(4) 0.1495(5) 0.8218(4) 0.096(4) Uani 1 1 d U . .
O20 O 0.4243(4) 0.1852(5) 0.8656(4) 0.097(4) Uani 1 1 d U . .
O21 O 0.4363(5) 0.1948(6) 0.8114(5) 0.124(5) Uani 1 1 d U . .
O22 O 0.7110(4) 0.0513(6) 0.9629(4) 0.108(5) Uani 1 1 d U . .
O23 O 0.6993(3) 0.1263(5) 0.9835(3) 0.080(4) Uani 1 1 d U . .
O24 O 0.7128(4) 0.0612(6) 1.0211(4) 0.125(5) Uani 1 1 d U . .
O25 O 0.3294(5) 0.0888(6) 0.9192(4) 0.134(5) Uani 1 1 d DU . .
H25A H 0.3471 0.0996 0.9361 0.161 Uiso 1 1 calc R . .
O26 O 0.6882(3) 0.1457(4) 0.8513(3) 0.091(4) Uani 1 1 d U . .
H26B H 0.6884 0.1197 0.8372 0.109 Uiso 1 1 d R . .
H26C H 0.6668 0.1610 0.8454 0.109 Uiso 1 1 d R . .
O27 O 0.3896(4) 0.1737(5) 0.9382(3) 0.092(4) Uani 1 1 d DU . .
O28 O 0.6026(3) 0.0183(5) 0.9412(3) 0.079(4) Uani 1 1 d U . .
O29 O 0.6915(4) 0.2060(5) 0.9202(3) 0.093(4) Uani 1 1 d U . .
O30 O 0.6598(3) 0.0495(4) 0.8851(3) 0.058(3) Uani 1 1 d U . .
O31 O 0.5534(5) 0.5140(5) 0.8032(5) 0.191(8) Uani 1 1 d DU . .
H31B H 0.5351 0.5104 0.8147 0.229 Uiso 1 1 calc R . .
H31A H 0.5714 0.5343 0.8147 0.286 Uiso 1 1 d R . .
O32 O 0.2552(5) 0.1782(7) 0.8912(4) 0.172(7) Uani 1 1 d DU . .
H32B H 0.2696 0.1920 0.9093 0.207 Uiso 1 1 calc R . .
H32A H 0.2316 0.1905 0.8886 0.259 Uiso 1 1 d R . .
C1 C 0.2770(7) 0.4283(9) 0.6720(7) 0.124(8) Uani 1 1 d U . .
H1B H 0.2625 0.4226 0.6908 0.149 Uiso 1 1 calc R . .
C2 C 0.2572(5) 0.4336(8) 0.6345(6) 0.089(6) Uani 1 1 d U . .
C3 C 0.2758(6) 0.4437(8) 0.6087(6) 0.098(7) Uani 1 1 d U . .
H3B H 0.2612 0.4506 0.5848 0.117 Uiso 1 1 calc R . .
C4 C 0.3171(5) 0.4447(7) 0.6147(4) 0.080(5) Uani 1 1 d DU . .
C5 C 0.3390(5) 0.4413(7) 0.6537(4) 0.070(5) Uani 1 1 d DU . .
C6 C 0.3217(5) 0.4319(7) 0.6816(5) 0.074(5) Uani 1 1 d U . .
C7 C 0.3373(4) 0.4308(6) 0.7216(5) 0.075(5) Uani 1 1 d DU . .
H7B H 0.3208 0.4260 0.7388 0.090 Uiso 1 1 calc R . .
C8 C 0.3924(4) 0.4390(6) 0.7724(4) 0.060(4) Uani 1 1 d DU . .
C9 C 0.4350(5) 0.4412(6) 0.7822(4) 0.056(4) Uani 1 1 d U . .
C10 C 0.4531(5) 0.4477(6) 0.8205(5) 0.066(5) Uani 1 1 d U . .
H10A H 0.4807 0.4518 0.8274 0.080 Uiso 1 1 calc R . .
C11 C 0.4301(5) 0.4481(6) 0.8473(5) 0.063(5) Uani 1 1 d U . .
H11A H 0.4430 0.4511 0.8723 0.076 Uiso 1 1 calc R . .
C12 C 0.3884(4) 0.4442(6) 0.8396(4) 0.052(4) Uani 1 1 d U . .
C13 C 0.3697(4) 0.4402(6) 0.8010(4) 0.056(4) Uani 1 1 d DU . .
H13A H 0.3419 0.4382 0.7945 0.067 Uiso 1 1 calc R . .
C14 C 0.3538(6) 0.3680(7) 0.8748(5) 0.084(6) Uani 1 1 d U . .
C15 C 0.3849(5) 0.3355(7) 0.8927(5) 0.072(5) Uani 1 1 d U . .
H15B H 0.4089 0.3487 0.9061 0.087 Uiso 1 1 calc R . .
C16 C 0.3781(5) 0.2837(7) 0.8895(5) 0.076(5) Uani 1 1 d U . .
H16A H 0.3986 0.2612 0.8997 0.092 Uiso 1 1 calc R . .
C17 C 0.3419(5) 0.2636(7) 0.8716(5) 0.062(5) Uani 1 1 d U . .
C18 C 0.3112(5) 0.2946(7) 0.8545(5) 0.066(5) Uani 1 1 d U . .
C19 C 0.3178(5) 0.3475(8) 0.8560(5) 0.085(6) Uani 1 1 d U . .
H19A H 0.2976 0.3696 0.8442 0.102 Uiso 1 1 calc R . .
C20 C 0.2456(5) 0.2947(8) 0.8203(5) 0.087(6) Uani 1 1 d U . .
H20A H 0.2480 0.3304 0.8212 0.104 Uiso 1 1 calc R . .
C21 C 0.2103 0.2765 0.8002 0.111 Uani 1 1 d U . .
C22 C 0.2020 0.2238 0.7974 0.133 Uani 1 1 d U . .
C23 C 0.1644 0.2067 0.7789 0.170 Uani 1 1 d U . .
C24 C 0.1350 0.2423 0.7633 0.238 Uani 1 1 d U . .
H24A H 0.1099 0.2309 0.7510 0.286 Uiso 1 1 calc R . .
C25 C 0.1433 0.2950 0.7661 0.239 Uani 1 1 d U . .
C26 C 0.1809 0.3121 0.7846 0.184 Uani 1 1 d U . .
H26A H 0.1864 0.3472 0.7865 0.220 Uiso 1 1 calc R . .
C27 C 0.3658(5) 0.3075(8) 0.7719(6) 0.093(6) Uani 1 1 d U . .
H27A H 0.3584 0.3106 0.7950 0.112 Uiso 1 1 calc R . .
C28 C 0.3368(6) 0.2996(9) 0.7388(6) 0.103(7) Uani 1 1 d U . .
C29 C 0.3488(6) 0.2855(8) 0.7035(6) 0.107(7) Uani 1 1 d U . .
H29A H 0.3298 0.2766 0.6824 0.129 Uiso 1 1 calc R . .
C30 C 0.3884(6) 0.2857(8) 0.7028(5) 0.083(6) Uani 1 1 d U . .
C31 C 0.4187(5) 0.2990(6) 0.7336(4) 0.061(5) Uani 1 1 d U . .
C32 C 0.4072(4) 0.3104(6) 0.7688(4) 0.053(4) Uani 1 1 d U . .
C33 C 0.4351(4) 0.3186(6) 0.8020(4) 0.058(4) Uani 1 1 d U . .
H33A H 0.4268 0.3140 0.8246 0.069 Uiso 1 1 calc R . .
C34 C 0.4997(4) 0.3377(5) 0.8403(4) 0.040(4) Uani 1 1 d U . .
C35 C 0.4950(4) 0.3127(5) 0.8712(4) 0.041(4) Uani 1 1 d U . .
H35A H 0.4739 0.2896 0.8697 0.049 Uiso 1 1 calc R . .
C36 C 0.5200(5) 0.3200(6) 0.9050(4) 0.058(4) Uani 1 1 d U . .
C37 C 0.5518(4) 0.3544(6) 0.9074(4) 0.054(4) Uani 1 1 d U . .
H37A H 0.5701 0.3583 0.9299 0.065 Uiso 1 1 calc R . .
C38 C 0.5559(5) 0.3827(7) 0.8759(5) 0.074(5) Uani 1 1 d U . .
H38A H 0.5749 0.4088 0.8785 0.089 Uiso 1 1 calc R . .
C39 C 0.5317(4) 0.3728(6) 0.8398(5) 0.057(4) Uani 1 1 d U . .
C40 C 0.5504(4) 0.2310(6) 0.9396(4) 0.060(4) Uani 1 1 d U . .
C41 C 0.5386(4) 0.1906(6) 0.9132(4) 0.058(4) Uani 1 1 d U . .
H41A H 0.5128 0.1898 0.8990 0.070 Uiso 1 1 calc R . .
C42 C 0.5650(4) 0.1535(6) 0.9090(4) 0.049(4) Uani 1 1 d U . .
C43 C 0.6039(4) 0.1586(6) 0.9268(4) 0.048(4) Uani 1 1 d U . .
C44 C 0.6163(5) 0.1998(7) 0.9526(4) 0.067(5) Uani 1 1 d U . .
H44A H 0.6425 0.2017 0.9659 0.081 Uiso 1 1 calc R . .
C45 C 0.5897(4) 0.2352(6) 0.9574(4) 0.062(5) Uani 1 1 d U . .
H45A H 0.5978 0.2632 0.9729 0.075 Uiso 1 1 calc R . .
C46 C 0.5214(5) 0.1027(6) 0.8641(4) 0.062(5) Uani 1 1 d U . .
H46A H 0.5019 0.1277 0.8641 0.075 Uiso 1 1 calc R . .
C47 C 0.5109(4) 0.0568(6) 0.8397(4) 0.057(4) Uani 1 1 d U . .
C48 C 0.4715(4) 0.0612(6) 0.8166(4) 0.061(5) Uani 1 1 d U . .
H48A H 0.4553 0.0896 0.8183 0.074 Uiso 1 1 calc R . .
C49 C 0.4592(5) 0.0226(7) 0.7923(5) 0.065(5) Uani 1 1 d U . .
C50 C 0.4809(5) -0.0243(6) 0.7903(4) 0.063(5) Uani 1 1 d U . .
H50A H 0.4701 -0.0523 0.7757 0.075 Uiso 1 1 calc R . .
C51 C 0.5206(4) -0.0243(6) 0.8126(4) 0.052(4) Uani 1 1 d U . .
C52 C 0.5373(4) 0.0138(6) 0.8378(4) 0.049(4) Uani 1 1 d U . .
C53 C 0.4400(5) 0.0409(7) 0.9018(4) 0.066(5) Uani 1 1 d U . .
C54 C 0.4788(5) 0.0342(7) 0.9236(5) 0.076(5) Uani 1 1 d U . .
C55 C 0.4959(5) -0.0141(7) 0.9219(5) 0.079(5) Uani 1 1 d U . .
H55A H 0.5206 -0.0203 0.9375 0.095 Uiso 1 1 calc R . .
C56 C 0.4786(5) -0.0538(6) 0.8985(4) 0.056(4) Uani 1 1 d U . .
C57 C 0.4418(5) -0.0429(7) 0.8771(5) 0.077(5) Uani 1 1 d U . .
H57A H 0.4296 -0.0682 0.8605 0.093 Uiso 1 1 calc R . .
C58 C 0.4216(5) 0.0022(7) 0.8781(5) 0.066(5) Uani 1 1 d U . .
C59 C 0.3839(5) 0.0093(7) 0.8534(4) 0.065(5) Uani 1 1 d U . .
H59A H 0.3746 -0.0193 0.8389 0.078 Uiso 1 1 calc R . .
C60 C 0.3243(4) 0.0430(6) 0.8198(4) 0.056(4) Uani 1 1 d U . .
C61 C 0.3158(4) 0.0016(6) 0.7938(4) 0.050(4) Uani 1 1 d U . .
H61A H 0.3340 -0.0250 0.7935 0.061 Uiso 1 1 calc R . .
C62 C 0.2791(4) 0.0023(6) 0.7688(4) 0.050(4) Uani 1 1 d U . .
C63 C 0.2523(5) 0.0414(7) 0.7679(5) 0.086(6) Uani 1 1 d U . .
H63A H 0.2295 0.0422 0.7489 0.103 Uiso 1 1 calc R . .
C64 C 0.2584(5) 0.0797(8) 0.7944(5) 0.092(6) Uani 1 1 d U . .
H64A H 0.2381 0.1032 0.7957 0.110 Uiso 1 1 calc R . .
C65 C 0.2965(5) 0.0835(7) 0.8207(5) 0.071(5) Uani 1 1 d U . .
C66 C 0.2918(4) -0.0242(5) 0.6962(4) 0.045(4) Uani 1 1 d U . .
C67 C 0.3321(4) -0.0293(6) 0.6971(4) 0.051(4) Uani 1 1 d U . .
H67A H 0.3481 -0.0485 0.7158 0.062 Uiso 1 1 calc R . .
C68 C 0.3480(4) -0.0057(6) 0.6703(4) 0.051(4) Uani 1 1 d U . .
H68A H 0.3751 -0.0097 0.6702 0.076 Uiso 1 1 calc R . .
C69 C 0.7325(4) 0.0063(6) 0.8310(4) 0.057(4) Uani 1 1 d U . .
H69C H 0.7592 0.0120 0.8299 0.086 Uiso 1 1 calc R . .
C70 C 0.7166(4) 0.0277(6) 0.8594(4) 0.050(4) Uani 1 1 d U . .
C71 C 0.6760(5) 0.0253(6) 0.8581(4) 0.058(4) Uani 1 1 d U . .
C72 C 0.7761(5) 0.0443(8) 0.9015(5) 0.095(6) Uani 1 1 d U . .
H72A H 0.7864 0.0170 0.8898 0.114 Uiso 1 1 calc R . .
C73 C 0.8008 0.0691 0.9306 0.127 Uani 1 1 d U . .
C74 C 0.8376 0.0435 0.9373 0.050 Uani 1 1 d DU . .
H74A H 0.8398 0.0114 0.9265 0.060 Uiso 1 1 calc R . .
C75 C 0.8709 0.0660 0.9601 0.050 Uani 1 1 d DU . .
C76 C 0.8676 0.1142 0.9762 0.050 Uani 1 1 d DU . .
H76A H 0.8898 0.1293 0.9914 0.060 Uiso 1 1 calc R . .
C77 C 0.8309 0.1399 0.9696 0.123 Uani 1 1 d U . .
C78 C 0.7975 0.1173 0.9467 0.126 Uani 1 1 d U . .
C79 C 0.7416(8) 0.3247(11) 0.9521(9) 0.241(15) Uani 1 1 d DU . .
H79A H 0.7659 0.3061 0.9615 0.361 Uiso 1 1 calc R . .
H79B H 0.7310 0.3378 0.9728 0.361 Uiso 1 1 calc R . .
H79C H 0.7471 0.3528 0.9368 0.361 Uiso 1 1 calc R . .
C80 C 0.6692(8) 0.3124(10) 0.9141(7) 0.160(10) Uani 1 1 d U . .
H80A H 0.6518 0.2855 0.9023 0.240 Uiso 1 1 calc R . .
H80B H 0.6708 0.3390 0.8961 0.240 Uiso 1 1 calc R . .
H80C H 0.6586 0.3266 0.9345 0.240 Uiso 1 1 calc R . .
C81 C 0.7186(7) 0.2407(5) 0.9346(7) 0.123(8) Uani 1 1 d DU . .
H81A H 0.7430 0.2297 0.9487 0.148 Uiso 1 1 calc R . .
C82 C 0.4690(7) 0.1952(10) 1.0173(8) 0.188(8) Uani 1 1 d DU . .
H82A H 0.4697 0.2141 1.0401 0.282 Uiso 1 1 calc R . .
H82B H 0.4875 0.2102 1.0036 0.282 Uiso 1 1 calc R . .
H82C H 0.4763 0.1600 1.0232 0.282 Uiso 1 1 calc R . .
C83 C 0.3930(8) 0.2204(11) 1.0017(8) 0.196(8) Uani 1 1 d DU . .
H83A H 0.3714 0.2135 0.9809 0.294 Uiso 1 1 calc R . .
H83B H 0.3967 0.2570 1.0044 0.294 Uiso 1 1 calc R . .
H83C H 0.3866 0.2064 1.0242 0.294 Uiso 1 1 calc R . .
C84 C 0.4235(9) 0.1731(10) 0.9585(7) 0.163(7) Uani 1 1 d DU . .
H84A H 0.4448 0.1574 0.9503 0.196 Uiso 1 1 calc R . .
C85 C 0.2992(11) 0.0852(19) 0.9794(7) 0.35(3) Uani 1 1 d DU . .
H85A H 0.2748 0.0853 0.9888 0.518 Uiso 1 1 calc R . .
H85B H 0.3123 0.1179 0.9842 0.518 Uiso 1 1 calc R . .
H85C H 0.3165 0.0585 0.9916 0.518 Uiso 1 1 calc R . .
C86 C 0.2894(9) 0.0750(12) 0.9362(7) 0.187(12) Uani 1 1 d DU . .
H86B H 0.2671 0.0963 0.9243 0.224 Uiso 1 1 calc R . .
H86A H 0.2821 0.0391 0.9313 0.224 Uiso 1 1 calc R . .
C87 C 0.5949(7) -0.0390(10) 1.0009(6) 0.137(9) Uani 1 1 d U . .
H87A H 0.5926 -0.0517 0.9757 0.206 Uiso 1 1 calc R . .
H87B H 0.5690 -0.0386 1.0074 0.206 Uiso 1 1 calc R . .
H87C H 0.6125 -0.0611 1.0179 0.206 Uiso 1 1 calc R . .
C88 C 0.6215(10) 0.0446(13) 1.0407(9) 0.218(13) Uani 1 1 d U . .
H88A H 0.6339 0.0764 1.0358 0.327 Uiso 1 1 calc R . .
H88B H 0.6396 0.0254 1.0593 0.327 Uiso 1 1 calc R . .
H88C H 0.5974 0.0518 1.0497 0.327 Uiso 1 1 calc R . .
C89 C 0.6128(6) 0.0406(9) 0.9728(6) 0.100(7) Uani 1 1 d U . .
H89A H 0.6212 0.0748 0.9747 0.120 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
O31 Zn1 O7 104.8(7) . . ?
O31 Zn1 O6 104.4(7) . . ?
O7 Zn1 O6 100.5(5) . . ?
O31 Zn1 N1 124.7(7) . 2_656 ?
O7 Zn1 N1 88.2(5) . 2_656 ?
O6 Zn1 N1 126.0(5) . 2_656 ?
O31 Zn1 O1 96.4(6) . 2_656 ?
O7 Zn1 O1 158.4(5) . 2_656 ?
O6 Zn1 O1 77.5(4) . 2_656 ?
N1 Zn1 O1 76.3(4) 2_656 2_656 ?
O32 Zn2 O5 98.7(7) . . ?
O32 Zn2 O13 100.5(6) . . ?
O5 Zn2 O13 104.5(6) . . ?
O32 Zn2 N2 108.9(7) . . ?
O5 Zn2 N2 89.0(6) . . ?
O13 Zn2 N2 145.3(5) . . ?
O32 Zn2 O4 102.5(6) . . ?
O5 Zn2 O4 158.0(6) . . ?
O13 Zn2 O4 77.2(5) . . ?
N2 Zn2 O4 78.8(5) . . ?
O32 Zn2 Tb3 95.4(5) . . ?
O5 Zn2 Tb3 142.9(5) . . ?
O13 Zn2 Tb3 38.9(3) . . ?
N2 Zn2 Tb3 118.4(4) . . ?
O4 Zn2 Tb3 40.3(3) . . ?
O11 Zn3 O30 105.2(4) . . ?
O11 Zn3 O28 99.8(5) . . ?
O30 Zn3 O28 104.8(4) . . ?
O11 Zn3 O10 163.6(4) . . ?
O30 Zn3 O10 78.0(4) . . ?
O28 Zn3 O10 94.8(4) . . ?
O11 Zn3 N4 90.4(4) . . ?
O30 Zn3 N4 141.8(4) . . ?
O28 Zn3 N4 106.5(5) . . ?
O10 Zn3 N4 78.1(4) . . ?
O11 Zn3 Tb2 142.7(3) . . ?
O30 Zn3 Tb2 39.2(3) . . ?
O28 Zn3 Tb2 101.2(3) . . ?
O10 Zn3 Tb2 38.8(3) . . ?
N4 Zn3 Tb2 112.5(3) . . ?
O18 Tb1 O18 84.6(5) 2_656 . ?
O18 Tb1 O1 101.0(4) 2_656 . ?
O18 Tb1 O1 156.9(3) . . ?
O18 Tb1 O1 156.9(3) 2_656 2_656 ?
O18 Tb1 O1 101.1(4) . 2_656 ?
O1 Tb1 O1 82.6(5) . 2_656 ?
O18 Tb1 O6 135.1(4) 2_656 . ?
O18 Tb1 O6 77.7(3) . . ?
O1 Tb1 O6 82.8(3) . . ?
O1 Tb1 O6 67.8(3) 2_656 . ?
O18 Tb1 O6 77.7(3) 2_656 2_656 ?
O18 Tb1 O6 135.1(4) . 2_656 ?
O1 Tb1 O6 67.8(3) . 2_656 ?
O1 Tb1 O6 82.8(3) 2_656 2_656 ?
O6 Tb1 O6 140.9(5) . 2_656 ?
O18 Tb1 N3 80.2(4) 2_656 2_656 ?
O18 Tb1 N3 69.6(4) . 2_656 ?
O1 Tb1 N3 133.3(4) . 2_656 ?
O1 Tb1 N3 80.9(4) 2_656 2_656 ?
O6 Tb1 N3 128.8(3) . 2_656 ?
O6 Tb1 N3 66.9(4) 2_656 2_656 ?
O18 Tb1 N3 69.6(4) 2_656 . ?
O18 Tb1 N3 80.2(4) . . ?
O1 Tb1 N3 80.9(4) . . ?
O1 Tb1 N3 133.3(4) 2_656 . ?
O6 Tb1 N3 66.9(4) . . ?
O6 Tb1 N3 128.8(3) 2_656 . ?
N3 Tb1 N3 138.9(6) 2_656 . ?
O17 Tb2 O29 78.7(4) . . ?
O17 Tb2 O10 151.1(4) . . ?
O29 Tb2 O10 81.1(4) . . ?
O17 Tb2 O30 140.0(4) . . ?
O29 Tb2 O30 138.0(4) . . ?
O10 Tb2 O30 66.8(3) . . ?
O17 Tb2 O26 99.8(4) . . ?
O29 Tb2 O26 77.6(4) . . ?
O10 Tb2 O26 95.8(4) . . ?
O30 Tb2 O26 79.4(4) . . ?
O17 Tb2 N6 73.0(4) . . ?
O29 Tb2 N6 138.3(5) . . ?
O10 Tb2 N6 134.5(4) . . ?
O30 Tb2 N6 67.8(4) . . ?
O26 Tb2 N6 77.9(4) . . ?
O17 Tb2 O22 85.9(5) . . ?
O29 Tb2 O22 131.4(5) . . ?
O10 Tb2 O22 92.2(4) . . ?
O30 Tb2 O22 78.2(4) . . ?
O26 Tb2 O22 150.9(5) . . ?
N6 Tb2 O22 76.6(5) . . ?
O17 Tb2 O23 79.9(4) . . ?
O29 Tb2 O23 79.9(4) . . ?
O10 Tb2 O23 76.4(4) . . ?
O30 Tb2 O23 115.7(4) . . ?
O26 Tb2 O23 157.0(4) . . ?
N6 Tb2 O23 123.0(4) . . ?
O22 Tb2 O23 52.0(4) . . ?
O17 Tb2 N8 81.2(5) . . ?
O29 Tb2 N8 103.1(5) . . ?
O10 Tb2 N8 83.5(4) . . ?
O30 Tb2 N8 99.6(5) . . ?
O26 Tb2 N8 178.9(5) . . ?
N6 Tb2 N8 102.0(5) . . ?
O22 Tb2 N8 28.5(5) . . ?
O23 Tb2 N8 23.5(4) . . ?
O17 Tb2 Zn3 168.0(3) . . ?
O29 Tb2 Zn3 112.1(3) . . ?
O10 Tb2 Zn3 34.4(2) . . ?
O30 Tb2 Zn3 32.5(3) . . ?
O26 Tb2 Zn3 88.0(3) . . ?
N6 Tb2 Zn3 100.2(3) . . ?
O22 Tb2 Zn3 82.9(3) . . ?
O23 Tb2 Zn3 96.4(3) . . ?
N8 Tb2 Zn3 90.9(4) . . ?
O12 Tb3 O13 141.8(4) . . ?
O12 Tb3 O4 148.6(4) . . ?
O13 Tb3 O4 69.1(4) . . ?
O12 Tb3 O27 79.0(4) . . ?
O13 Tb3 O27 131.4(4) . . ?
O4 Tb3 O27 78.1(4) . . ?
O12 Tb3 O19 95.5(4) . . ?
O13 Tb3 O19 81.5(4) . . ?
O4 Tb3 O19 83.0(4) . . ?
O27 Tb3 O19 129.6(5) . . ?
O12 Tb3 O25 93.2(5) . . ?
O13 Tb3 O25 74.9(5) . . ?
O4 Tb3 O25 103.0(5) . . ?
O27 Tb3 O25 78.7(5) . . ?
O19 Tb3 O25 151.4(5) . . ?
O12 Tb3 N5 74.0(4) . . ?
O13 Tb3 N5 68.4(4) . . ?
O4 Tb3 N5 134.5(4) . . ?
O27 Tb3 N5 145.1(4) . . ?
O19 Tb3 N5 75.3(5) . . ?
O25 Tb3 N5 81.1(5) . . ?
O12 Tb3 O20 75.1(5) . . ?
O13 Tb3 O20 125.7(4) . . ?
O4 Tb3 O20 80.2(4) . . ?
O27 Tb3 O20 80.4(5) . . ?
O19 Tb3 O20 50.4(4) . . ?
O25 Tb3 O20 157.7(5) . . ?
N5 Tb3 O20 112.7(4) . . ?
O12 Tb3 N7 84.5(4) . . ?
O13 Tb3 N7 103.9(5) . . ?
O4 Tb3 N7 81.4(4) . . ?
O27 Tb3 N7 105.7(5) . . ?
O19 Tb3 N7 24.8(4) . . ?
O25 Tb3 N7 174.4(5) . . ?
N5 Tb3 N7 93.4(5) . . ?
O20 Tb3 N7 25.6(4) . . ?
O12 Tb3 Zn2 173.6(3) . . ?
O13 Tb3 Zn2 34.0(3) . . ?
O4 Tb3 Zn2 36.7(3) . . ?
O27 Tb3 Zn2 102.1(3) . . ?
O19 Tb3 Zn2 88.6(3) . . ?
O25 Tb3 Zn2 80.9(4) . . ?
N5 Tb3 Zn2 102.4(3) . . ?
O20 Tb3 Zn2 111.3(3) . . ?
N7 Tb3 Zn2 101.2(3) . . ?
O3 S1 O2 118.1(7) . . ?
O3 S1 C12 109.4(7) . . ?
O2 S1 C12 108.6(7) . . ?
O3 S1 C14 106.7(8) . . ?
O2 S1 C14 107.6(8) . . ?
C12 S1 C14 105.8(8) . . ?
O9 S2 O8 121.9(7) . . ?
O9 S2 C36 106.7(7) . . ?
O8 S2 C36 107.3(7) . . ?
O9 S2 C40 109.6(7) . . ?
O8 S2 C40 106.9(7) . . ?
C36 S2 C40 102.9(8) . . ?
O15 S3 O14 119.1(6) . . ?
O15 S3 C62 108.2(7) . . ?
O14 S3 C62 106.5(7) . . ?
O15 S3 C66 109.0(7) . . ?
O14 S3 C66 107.2(6) . . ?
C62 S3 C66 106.0(7) . . ?
C7 N1 C8 113.6(14) . . ?
C7 N1 Zn1 130.5(11) . 2_656 ?
C8 N1 Zn1 115.7(9) . 2_656 ?
C20 N2 C18 123.1(16) . . ?
C20 N2 Zn2 125.0(13) . . ?
C18 N2 Zn2 111.8(11) . . ?
C33 N3 C34 118.0(13) . . ?
C33 N3 Tb1 126.3(10) . . ?
C34 N3 Tb1 114.7(9) . . ?
C46 N4 C42 122.8(13) . . ?
C46 N4 Zn3 125.7(11) . . ?
C42 N4 Zn3 111.3(8) . . ?
C59 N5 C60 116.5(13) . . ?
C59 N5 Tb3 128.5(10) . . ?
C60 N5 Tb3 114.9(10) . . ?
C72 N6 C70 116.1(13) . . ?
C72 N6 Tb2 129.5(11) . . ?
C70 N6 Tb2 114.0(9) . . ?
O21 N7 O19 128(2) . . ?
O21 N7 O20 118(2) . . ?
O19 N7 O20 114(2) . . ?
O21 N7 Tb3 178.2(16) . . ?
O19 N7 Tb3 54.2(11) . . ?
O20 N7 Tb3 59.7(11) . . ?
O23 N8 O24 131(2) . . ?
O23 N8 O22 119.6(19) . . ?
O24 N8 O22 109.4(19) . . ?
O23 N8 Tb2 60.5(11) . . ?
O24 N8 Tb2 168.6(17) . . ?
O22 N8 Tb2 59.2(10) . . ?
C81 N9 C79 116(2) . . ?
C81 N9 C80 123(2) . . ?
C79 N9 C80 117(2) . . ?
C89 N10 C87 123(2) . . ?
C89 N10 C88 112(2) . . ?
C87 N10 C88 125(2) . . ?
C82 N11 C84 117(2) . . ?
C82 N11 C83 131(3) . . ?
C84 N11 C83 112(2) . . ?
C9 O1 Zn1 110.8(8) . 2_656 ?
C9 O1 Tb1 129.9(9) . . ?
Zn1 O1 Tb1 108.0(4) 2_656 . ?
C17 O4 Zn2 111.6(10) . . ?
C17 O4 Tb3 145.3(10) . . ?
Zn2 O4 Tb3 103.0(5) . . ?
C22 O5 Zn2 124.6(10) . . ?
C39 O6 Zn1 133.5(9) . . ?
C39 O6 Tb1 118.8(9) . . ?
Zn1 O6 Tb1 106.0(4) . . ?
C5 O7 Zn1 126.3(11) 2_656 . ?
C43 O10 Zn3 113.4(8) . . ?
C43 O10 Tb2 138.2(8) . . ?
Zn3 O10 Tb2 106.8(4) . . ?
C52 O11 Zn3 132.0(10) . . ?
C53 O12 Tb3 142.2(9) . . ?
C65 O13 Zn2 130.5(10) . . ?
C65 O13 Tb3 121.7(10) . . ?
Zn2 O13 Tb3 107.1(5) . . ?
C78 O17 Tb2 137.4(8) . . ?
C31 O18 Tb1 128.6(10) 2_656 . ?
N7 O19 Tb3 101.1(12) . . ?
N7 O20 Tb3 94.7(13) . . ?
N8 O22 Tb2 92.3(12) . . ?
N8 O23 Tb2 96.0(13) . . ?
C86 O25 Tb3 156.8(14) . . ?
C86 O25 H25A 109.5 . . ?
Tb3 O25 H25A 82.3 . . ?
Tb2 O26 H26B 109.7 . . ?
Tb2 O26 H26C 109.8 . . ?
H26B O26 H26C 109.8 . . ?
C84 O27 Tb3 127.9(15) . . ?
C89 O28 Zn3 120.6(13) . . ?
C81 O29 Tb2 129.8(12) . . ?
C71 O30 Zn3 132.5(9) . . ?
C71 O30 Tb2 115.1(9) . . ?
Zn3 O30 Tb2 108.3(4) . . ?
Zn1 O31 H31B 109.5 . . ?
Zn1 O31 H31A 107.9 . . ?
H31B O31 H31A 111.5 . . ?
Zn2 O32 H32B 109.5 . . ?
Zn2 O32 H32A 110.1 . . ?
H32B O32 H32A 108.9 . . ?
C2 C1 C6 120(2) . . ?
C2 C1 H1B 120.2 . . ?
C6 C1 H1B 120.2 . . ?
C3 C2 C1 122(2) . . ?
C3 C2 Cl1 124.1(15) . . ?
C1 C2 Cl1 114.0(18) . . ?
C2 C3 C4 122(2) . . ?
C2 C3 H3B 118.9 . . ?
C4 C3 H3B 118.9 . . ?
C3 C4 C5 117.3(18) . . ?
C3 C4 Cl2 120.8(13) . . ?
C5 C4 Cl2 121.8(14) . . ?
C6 C5 O7 126.4(14) . 2_656 ?
C6 C5 C4 123.1(17) . . ?
O7 C5 C4 110.2(15) 2_656 . ?
C5 C6 C7 131.2(16) . . ?
C5 C6 C1 115.3(17) . . ?
C7 C6 C1 112.9(18) . . ?
N1 C7 C6 116.2(15) . . ?
N1 C7 H7B 121.9 . . ?
C6 C7 H7B 121.9 . . ?
C13 C8 C9 119.7(14) . . ?
C13 C8 N1 129.3(13) . . ?
C9 C8 N1 111.0(13) . . ?
O1 C9 C10 121.6(14) . . ?
O1 C9 C8 119.9(13) . . ?
C10 C9 C8 118.3(16) . . ?
C11 C10 C9 120.2(15) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 124.1(15) . . ?
C10 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C11 C12 C13 116.2(14) . . ?
C11 C12 S1 121.8(12) . . ?
C13 C12 S1 121.1(11) . . ?
C8 C13 C12 121.4(13) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C19 C14 C15 120.6(18) . . ?
C19 C14 S1 120.0(15) . . ?
C15 C14 S1 119.2(14) . . ?
C16 C15 C14 116.8(16) . . ?
C16 C15 H15B 121.6 . . ?
C14 C15 H15B 121.6 . . ?
C15 C16 C17 122.2(17) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
O4 C17 C18 119.2(15) . . ?
O4 C17 C16 119.2(15) . . ?
C18 C17 C16 121.7(18) . . ?
C17 C18 C19 117.4(17) . . ?
C17 C18 N2 117.7(17) . . ?
C19 C18 N2 124.9(16) . . ?
C14 C19 C18 121.2(18) . . ?
C14 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
N2 C20 C21 129.3(18) . . ?
N2 C20 H20A 115.3 . . ?
C21 C20 H20A 115.3 . . ?
C20 C21 C22 121.5(8) . . ?
C20 C21 C26 118.3(8) . . ?
C22 C21 C26 120.0 . . ?
O5 C22 C21 127.9(6) . . ?
O5 C22 C23 112.1(6) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 Cl4 116.6(3) . . ?
C22 C23 Cl4 123.0(3) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 Cl3 123.0(3) . . ?
C24 C25 Cl3 116.7(3) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C28 C27 C32 118.2(18) . . ?
C28 C27 H27A 120.9 . . ?
C32 C27 H27A 120.9 . . ?
C27 C28 C29 120.8(18) . . ?
C27 C28 Cl5 118.2(17) . . ?
C29 C28 Cl5 120.8(17) . . ?
C30 C29 C28 117.7(19) . . ?
C30 C29 H29A 121.2 . . ?
C28 C29 H29A 121.2 . . ?
C29 C30 C31 124.2(19) . . ?
C29 C30 Cl6 118.7(16) . . ?
C31 C30 Cl6 117.0(14) . . ?
O18 C31 C30 122.4(16) 2_656 . ?
O18 C31 C32 119.4(13) 2_656 . ?
C30 C31 C32 118.1(15) . . ?
C33 C32 C27 116.7(16) . . ?
C33 C32 C31 122.8(14) . . ?
C27 C32 C31 120.1(14) . . ?
N3 C33 C32 123.4(15) . . ?
N3 C33 H33A 118.3 . . ?
C32 C33 H33A 118.3 . . ?
C35 C34 C39 122.9(12) . . ?
C35 C34 N3 124.5(12) . . ?
C39 C34 N3 112.6(13) . . ?
C34 C35 C36 122.2(14) . . ?
C34 C35 H35A 118.9 . . ?
C36 C35 H35A 118.9 . . ?
C35 C36 C37 119.2(15) . . ?
C35 C36 S2 121.1(13) . . ?
C37 C36 S2 119.2(11) . . ?
C38 C37 C36 119.3(14) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 121.9(16) . . ?
C37 C38 H38A 119.0 . . ?
C39 C38 H38A 119.0 . . ?
O6 C39 C34 122.4(13) . . ?
O6 C39 C38 123.4(15) . . ?
C34 C39 C38 113.8(15) . . ?
C45 C40 C41 119.7(15) . . ?
C45 C40 S2 119.5(12) . . ?
C41 C40 S2 120.0(11) . . ?
C42 C41 C40 119.8(14) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C43 119.0(14) . . ?
C41 C42 N4 124.5(13) . . ?
C43 C42 N4 116.4(13) . . ?
C42 C43 O10 117.5(13) . . ?
C42 C43 C44 121.2(15) . . ?
O10 C43 C44 121.4(13) . . ?
C45 C44 C43 119.0(15) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C44 C45 C40 120.8(16) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
N4 C46 C47 123.5(15) . . ?
N4 C46 H46A 118.2 . . ?
C47 C46 H46A 118.2 . . ?
C48 C47 C52 123.4(14) . . ?
C48 C47 C46 111.8(14) . . ?
C52 C47 C46 124.8(13) . . ?
C49 C48 C47 117.2(15) . . ?
C49 C48 H48A 121.4 . . ?
C47 C48 H48A 121.4 . . ?
C48 C49 C50 124.7(14) . . ?
C48 C49 Cl7 122.4(13) . . ?
C50 C49 Cl7 112.3(12) . . ?
C49 C50 C51 114.2(14) . . ?
C49 C50 H50A 122.9 . . ?
C51 C50 H50A 122.9 . . ?
C52 C51 C50 126.1(14) . . ?
C52 C51 Cl8 116.8(11) . . ?
C50 C51 Cl8 117.1(11) . . ?
O11 C52 C51 122.7(14) . . ?
O11 C52 C47 123.4(13) . . ?
C51 C52 C47 113.9(12) . . ?
C58 C53 O12 122.0(14) . . ?
C58 C53 C54 121.0(17) . . ?
O12 C53 C54 116.9(15) . . ?
C55 C54 C53 116.3(17) . . ?
C55 C54 Cl10 120.8(14) . . ?
C53 C54 Cl10 122.1(15) . . ?
C56 C55 C54 124.4(16) . . ?
C56 C55 H55A 117.8 . . ?
C54 C55 H55A 117.8 . . ?
C57 C56 C55 115.1(16) . . ?
C57 C56 Cl9 124.5(14) . . ?
C55 C56 Cl9 120.2(12) . . ?
C58 C57 C56 124.8(18) . . ?
C58 C57 H57A 117.6 . . ?
C56 C57 H57A 117.6 . . ?
C57 C58 C53 118.2(16) . . ?
C57 C58 C59 119.2(17) . . ?
C53 C58 C59 122.4(16) . . ?
N5 C59 C58 130.7(16) . . ?
N5 C59 H59A 114.7 . . ?
C58 C59 H59A 114.7 . . ?
C65 C60 C61 121.7(13) . . ?
C65 C60 N5 113.1(14) . . ?
C61 C60 N5 125.2(14) . . ?
C62 C61 C60 117.6(14) . . ?
C62 C61 H61A 121.2 . . ?
C60 C61 H61A 121.2 . . ?
C63 C62 C61 122.5(15) . . ?
C63 C62 S3 121.7(12) . . ?
C61 C62 S3 115.5(12) . . ?
C62 C63 C64 121.0(17) . . ?
C62 C63 H63A 119.5 . . ?
C64 C63 H63A 119.5 . . ?
C63 C64 C65 120.0(18) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
O13 C65 C60 120.9(14) . . ?
O13 C65 C64 122.4(16) . . ?
C60 C65 C64 116.6(17) . . ?
C67 C66 C69 121.3(14) . 2_656 ?
C67 C66 S3 118.9(11) . . ?
C69 C66 S3 118.9(11) 2_656 . ?
C68 C67 C66 118.7(14) . . ?
C68 C67 H67A 120.6 . . ?
C66 C67 H67A 120.6 . . ?
C67 C68 C71 121.4(14) . 2_656 ?
C67 C68 H68A 119.3 . . ?
C71 C68 H68A 119.3 2_656 . ?
C70 C69 C66 119.4(14) . 2_656 ?
C70 C69 H69C 120.3 . . ?
C66 C69 H69C 120.3 2_656 . ?
C69 C70 C71 119.9(14) . . ?
C69 C70 N6 125.0(14) . . ?
C71 C70 N6 114.8(14) . . ?
O30 C71 C70 119.8(14) . . ?
O30 C71 C68 121.4(14) . 2_656 ?
C70 C71 C68 118.6(16) . 2_656 ?
N6 C72 C73 122.9(15) . . ?
N6 C72 H72A 118.5 . . ?
C73 C72 H72A 118.5 . . ?
C72 C73 C74 107.6(8) . . ?
C72 C73 C78 130.8(8) . . ?
C74 C73 C78 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C76 C75 C74 120.1 . . ?
C76 C75 Cl11 109.0(3) . . ?
C74 C75 Cl11 126.1(3) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 Cl12 127.48(18) . . ?
C78 C77 Cl12 112.42(18) . . ?
O17 C78 C73 115.0(5) . . ?
O17 C78 C77 124.6(5) . . ?
C73 C78 C77 120.0 . . ?
N9 C79 H79A 109.5 . . ?
N9 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N9 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N9 C80 H80A 109.5 . . ?
N9 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N9 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N9 C81 O29 122(2) . . ?
N9 C81 H81A 119.2 . . ?
O29 C81 H81A 119.2 . . ?
N11 C82 H82A 109.5 . . ?
N11 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N11 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N11 C83 H83A 109.5 . . ?
N11 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N11 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O27 C84 N11 119(2) . . ?
O27 C84 H84A 120.6 . . ?
N11 C84 H84A 120.6 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C85 C86 O25 108.2(17) . . ?
C85 C86 H86B 110.1 . . ?
O25 C86 H86B 110.1 . . ?
C85 C86 H86A 110.1 . . ?
O25 C86 H86A 110.1 . . ?
H86B C86 H86A 108.4 . . ?
N10 C87 H87A 109.5 . . ?
N10 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N10 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N10 C88 H88A 109.5 . . ?
N10 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N10 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O28 C89 N10 116(2) . . ?
O28 C89 H89A 121.8 . . ?
N10 C89 H89A 121.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O31 1.849(10) . ?
Zn1 O7 2.001(12) . ?
Zn1 O6 2.098(10) . ?
Zn1 N1 2.086(15) 2_656 ?
Zn1 O1 2.144(9) 2_656 ?
Zn2 O32 1.888(9) . ?
Zn2 O5 1.946(14) . ?
Zn2 O13 2.042(12) . ?
Zn2 N2 2.092(14) . ?
Zn2 O4 2.140(11) . ?
Zn2 Tb3 3.487(2) . ?
Zn3 O11 1.912(10) . ?
Zn3 O30 1.990(10) . ?
Zn3 O28 2.039(12) . ?
Zn3 O10 2.075(9) . ?
Zn3 N4 2.109(11) . ?
Zn3 Tb2 3.5185(19) . ?
Tb1 O18 2.218(10) 2_656 ?
Tb1 O18 2.218(10) . ?
Tb1 O1 2.327(10) . ?
Tb1 O1 2.327(10) 2_656 ?
Tb1 O6 2.428(10) . ?
Tb1 O6 2.428(9) 2_656 ?
Tb1 N3 2.455(13) 2_656 ?
Tb1 N3 2.455(13) . ?
Tb2 O17 2.221(12) . ?
Tb2 O29 2.295(13) . ?
Tb2 O10 2.304(10) . ?
Tb2 O30 2.344(10) . ?
Tb2 O26 2.393(12) . ?
Tb2 N6 2.413(12) . ?
Tb2 O22 2.433(14) . ?
Tb2 O23 2.477(12) . ?
Tb2 N8 2.83(2) . ?
Tb3 O12 2.175(11) . ?
Tb3 O13 2.289(10) . ?
Tb3 O4 2.313(12) . ?
Tb3 O27 2.324(12) . ?
Tb3 O19 2.377(13) . ?
Tb3 O25 2.396(15) . ?
Tb3 N5 2.480(13) . ?
Tb3 O20 2.493(14) . ?
Tb3 N7 2.88(2) . ?
S1 O3 1.430(11) . ?
S1 O2 1.456(11) . ?
S1 C12 1.687(16) . ?
S1 C14 1.755(19) . ?
S2 O9 1.431(11) . ?
S2 O8 1.459(10) . ?
S2 C36 1.743(16) . ?
S2 C40 1.758(16) . ?
S3 O15 1.439(11) . ?
S3 O14 1.496(10) . ?
S3 C62 1.767(16) . ?
S3 C66 1.790(15) . ?
Cl1 C2 1.75(2) . ?
Cl2 C4 1.705(19) . ?
Cl3 C25 1.772(10) . ?
Cl4 C23 1.795(10) . ?
Cl5 C28 1.70(2) . ?
Cl6 C30 1.795(18) . ?
Cl7 C49 1.750(15) . ?
Cl8 C51 1.740(15) . ?
Cl9 C56 1.671(16) . ?
Cl10 C54 1.705(18) . ?
Cl11 C75 1.753(6) . ?
Cl12 C77 1.804(6) . ?
N1 C7 1.411(9) . ?
N1 C8 1.418(18) . ?
N1 Zn1 2.086(15) 2_656 ?
N2 C20 1.235(18) . ?
N2 C18 1.416(19) . ?
N3 C33 1.318(16) . ?
N3 C34 1.494(16) . ?
N4 C46 1.276(16) . ?
N4 C42 1.430(17) . ?
N5 C59 1.281(18) . ?
N5 C60 1.450(17) . ?
N6 C72 1.323(18) . ?
N6 C70 1.417(17) . ?
N7 O21 1.204(19) . ?
N7 O19 1.229(18) . ?
N7 O20 1.247(18) . ?
N8 O23 1.135(18) . ?
N8 O24 1.245(19) . ?
N8 O22 1.35(2) . ?
N9 C81 1.30(2) . ?
N9 C79 1.477(10) . ?
N9 C80 1.57(3) . ?
N10 C89 1.35(3) . ?
N10 C87 1.43(3) . ?
N10 C88 1.58(3) . ?
N11 C82 1.436(10) . ?
N11 C84 1.439(10) . ?
N11 C83 1.443(10) . ?
O1 C9 1.332(17) . ?
O1 Zn1 2.144(9) 2_656 ?
O4 C17 1.356(19) . ?
O5 C22 1.348(15) . ?
O6 C39 1.264(17) . ?
O7 C5 1.398(19) 2_656 ?
O10 C43 1.384(16) . ?
O11 C52 1.281(14) . ?
O12 C53 1.397(19) . ?
O13 C65 1.344(19) . ?
O17 C78 1.380(11) . ?
O18 C31 1.326(17) 2_656 ?
O25 C86 1.64(3) . ?
O25 H25A 0.8200 . ?
O26 H26B 0.8502 . ?
O26 H26C 0.8199 . ?
O27 C84 1.24(3) . ?
O28 C89 1.27(2) . ?
O29 C81 1.319(17) . ?
O30 C71 1.372(18) . ?
O31 H31B 0.8200 . ?
O31 H31A 0.8538 . ?
O32 H32B 0.8200 . ?
O32 H32A 0.8533 . ?
C1 C2 1.40(3) . ?
C1 C6 1.50(2) . ?
C1 H1B 0.9300 . ?
C2 C3 1.26(2) . ?
C3 C4 1.38(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.466(10) . ?
C5 C6 1.30(2) . ?
C5 O7 1.398(19) 2_656 ?
C6 C7 1.44(2) . ?
C7 H7B 0.9300 . ?
C8 C13 1.413(9) . ?
C8 C9 1.425(19) . ?
C9 C10 1.42(2) . ?
C10 C11 1.37(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.396(19) . ?
C11 H11A 0.9300 . ?
C12 C13 1.426(18) . ?
C13 H13A 0.9300 . ?
C14 C19 1.39(2) . ?
C14 C15 1.41(2) . ?
C15 C16 1.37(2) . ?
C15 H15B 0.9300 . ?
C16 C17 1.38(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.37(2) . ?
C18 C19 1.39(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.362(17) . ?
C20 H20A 0.9300 . ?
C21 C22 1.3963 . ?
C21 C26 1.3963 . ?
C22 C23 1.3963 . ?
C23 C24 1.3963 . ?
C24 C25 1.3962 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3961 . ?
C26 H26A 0.9300 . ?
C27 C28 1.41(2) . ?
C27 C32 1.44(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.47(3) . ?
C29 C30 1.36(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.41(2) . ?
C31 O18 1.326(17) 2_656 ?
C31 C32 1.44(2) . ?
C32 C33 1.396(19) . ?
C33 H33A 0.9300 . ?
C34 C35 1.334(18) . ?
C34 C39 1.425(19) . ?
C35 C36 1.360(17) . ?
C35 H35A 0.9300 . ?
C36 C37 1.392(19) . ?
C37 C38 1.39(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.43(2) . ?
C38 H38A 0.9300 . ?
C40 C45 1.368(18) . ?
C40 C41 1.425(19) . ?
C41 C42 1.346(19) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(18) . ?
C43 C44 1.43(2) . ?
C44 C45 1.33(2) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.49(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.440(18) . ?
C47 C52 1.44(2) . ?
C48 C49 1.35(2) . ?
C48 H48A 0.9300 . ?
C49 C50 1.43(2) . ?
C50 C51 1.433(19) . ?
C50 H50A 0.9300 . ?
C51 C52 1.392(17) . ?
C53 C58 1.39(2) . ?
C53 C54 1.41(2) . ?
C54 C55 1.39(2) . ?
C55 C56 1.39(2) . ?
C55 H55A 0.9300 . ?
C56 C57 1.37(2) . ?
C57 C58 1.36(2) . ?
C57 H57A 0.9300 . ?
C58 C59 1.43(2) . ?
C59 H59A 0.9300 . ?
C60 C65 1.42(2) . ?
C60 C61 1.423(19) . ?
C61 C62 1.391(17) . ?
C61 H61A 0.9300 . ?
C62 C63 1.36(2) . ?
C63 C64 1.37(2) . ?
C63 H63A 0.9300 . ?
C64 C65 1.45(2) . ?
C64 H64A 0.9300 . ?
C66 C67 1.373(18) . ?
C66 C69 1.401(18) 2_656 ?
C67 C68 1.354(19) . ?
C67 H67A 0.9300 . ?
C68 C71 1.429(19) 2_656 ?
C68 H68A 0.9300 . ?
C69 C70 1.376(19) . ?
C69 C66 1.401(18) 2_656 ?
C69 H69C 0.9300 . ?
C70 C71 1.374(19) . ?
C71 C68 1.429(19) 2_656 ?
C72 C73 1.376(17) . ?
C72 H72A 0.9300 . ?
C73 C74 1.3956 . ?
C73 C78 1.3962 . ?
C74 C75 1.3965 . ?
C74 H74A 0.9300 . ?
C75 C76 1.3962 . ?
C76 C77 1.3959 . ?
C76 H76A 0.9300 . ?
C77 C78 1.3964 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9300 . ?
C85 C86 1.562(10) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86B 0.9700 . ?
C86 H86A 0.9700 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9300 . ?
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 -0.050 0.461 -0.011 12792 5811 ' '
