#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247995.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_7247995
loop_
_publ_author_name
'Takahara, Kazuma'
'Horino, Yuki'
'Wada, Koki'
'Sakata, Hiromu'
'Tomita, Daichi'
'Sunatsuki, Yukinari'
'Isobe, Hiroshi'
'Kojima, Masaaki'
'Suzuki, Takayoshi'
_publ_section_title
;
 The effect of solvent molecules on crystallisation of heterotrinuclear
 MII--TbIII--MII complexes with tripodal nonadentate ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1004
_journal_page_last               1014
_journal_paper_doi               10.1039/D3CE01192E
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C62 H64 Cl12 N7 O15 Tb Zn2'
_chemical_formula_sum            'C62 H64 Cl12 N7 O15 Tb Zn2'
_chemical_formula_weight         1862.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0231(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.0645(6)
_cell_length_b                   18.5409(11)
_cell_length_c                   16.4406(8)
_cell_measurement_reflns_used    27822
_cell_measurement_temperature    192
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.03
_cell_volume                     3641.5(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      192
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36037
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.031
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1868.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.48
_refine_ls_abs_structure_details
;
 Flack x determined using 4631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     900
_refine_ls_number_reflns         16472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0542P)²+7.6241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                12564
_reflns_number_total             16472
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3ce01192e2.cif
_cod_data_source_block           170715_off
_cod_depositor_comments
'Adding full bibliography for 7247989--7247998.cif.'
_cod_database_code               7247995
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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
Tb1 Tb 0.52084(4) 0.75097(3) 0.22900(3) 0.03241(13) Uani 1 1 d . . . . .
Zn1 Zn 0.59519(11) 0.78978(7) 0.42719(7) 0.0338(3) Uani 1 1 d . . . . .
Zn2 Zn 0.44747(11) 0.70516(7) 0.03300(7) 0.0336(3) Uani 1 1 d . . . . .
Cl2 Cl 1.1020(7) 0.5585(11) 0.5931(7) 0.305(10) Uani 1 1 d . . . . .
Cl3 Cl 0.9504(7) 0.4839(5) 0.6681(6) 0.191(5) Uani 1 1 d . . . . .
Cl4 Cl 0.8745(6) 0.5811(4) 0.5396(4) 0.141(3) Uani 1 1 d . . . . .
Cl5 Cl 0.8499(6) 0.3821(3) 0.4802(3) 0.1119(19) Uani 1 1 d . . . . .
Cl6 Cl 0.7488(4) 0.3398(3) 0.3184(3) 0.0867(13) Uani 1 1 d . . . . .
Cl7 Cl 0.7531(3) 0.2428(3) 0.4532(2) 0.0775(12) Uani 1 1 d . . . . .
Cl8 Cl 1.0679(5) 0.4624(4) 0.1606(4) 0.117(2) Uani 1 1 d . . . . .
Cl9 Cl 0.9730(5) 0.4789(3) 0.3065(4) 0.112(2) Uani 1 1 d . . . . .
Cl10 Cl 0.8321(4) 0.4448(3) 0.1546(4) 0.1051(17) Uani 1 1 d . . . . .
Cl11 Cl 1.0414(4) 0.6094(3) -0.0057(3) 0.1019(17) Uani 1 1 d . . . . .
Cl12 Cl 0.9297(5) 0.5001(3) -0.1080(5) 0.137(3) Uani 1 1 d . . . . .
Cl13 Cl 0.8135(4) 0.6281(3) -0.0771(4) 0.112(2) Uani 1 1 d . . . . .
O1 O 0.4397(6) 0.8915(4) 0.1759(4) 0.0360(17) Uani 1 1 d . . . . .
O2 O 0.5197(6) 0.8482(4) 0.3233(4) 0.0307(16) Uani 1 1 d . . . . .
O3 O 0.7381(6) 0.7013(4) 0.1955(4) 0.0375(17) Uani 1 1 d . . . . .
O4 O 0.6811(5) 0.7574(5) 0.3299(4) 0.0307(14) Uani 1 1 d . . . . .
O5 O 0.3534(7) 0.6409(4) 0.2524(5) 0.0403(18) Uani 1 1 d . . . . .
O6 O 0.4854(6) 0.7137(4) 0.3629(4) 0.0326(16) Uani 1 1 d . . . . .
O7 O 0.6761(7) 0.8626(4) 0.2022(5) 0.0411(19) Uani 1 1 d . . . . .
O8 O 0.5648(5) 0.7770(4) 0.0964(4) 0.0315(16) Uani 1 1 d . . . . .
O9 O 0.3000(5) 0.7914(4) 0.2625(4) 0.0338(16) Uani 1 1 d . . . . .
O10 O 0.3638(5) 0.7521(5) 0.1239(4) 0.0321(14) Uani 1 1 d . . . . .
O11 O 0.6051(7) 0.6087(4) 0.2876(4) 0.0388(18) Uani 1 1 d . . . . .
O12 O 0.5125(6) 0.6481(4) 0.1408(4) 0.0299(15) Uani 1 1 d . . . . .
O13 O 1.041(2) 0.6729(13) 0.7665(13) 0.163(8) Uani 1 1 d . . . . .
O14 O 0.9920(15) 0.7654(11) 0.8047(11) 0.138(6) Uani 1 1 d . . . . .
O15 O 0.9769(11) 0.7589(13) 0.6793(8) 0.133(6) Uani 1 1 d . . . . .
N1 N 0.5306(8) 0.8721(6) 0.4975(6) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.7557(8) 0.8156(5) 0.4881(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.5847(8) 0.7231(5) 0.5328(5) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.5469(8) 0.7142(5) -0.0637(5) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.3137(7) 0.7448(7) -0.0503(5) 0.039(2) Uani 1 1 d . . . . .
N6 N 0.3993(8) 0.6025(6) -0.0164(6) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.9864(18) 0.7304(8) 0.7416(11) 0.097(6) Uani 1 1 d . . . . .
C1 C 0.7033(13) 0.8449(10) 0.7074(8) 0.067(4) Uani 1 1 d . . . . .
H1A H 0.6386 0.8423 0.7373 0.080 Uiso 1 1 calc R U . . .
H1B H 0.7335 0.8940 0.7108 0.080 Uiso 1 1 calc R U . . .
H1C H 0.7610 0.8111 0.7317 0.080 Uiso 1 1 calc R U . . .
C2 C 0.6665(12) 0.8249(8) 0.6164(7) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.5549(11) 0.8630(8) 0.5883(7) 0.052(3) Uani 1 1 d . . . . .
H3A H 0.4936 0.8349 0.6072 0.062 Uiso 1 1 calc R U . . .
H3B H 0.5561 0.9111 0.6145 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4848(9) 0.9302(6) 0.4718(7) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.4731 0.9647 0.5125 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4476(8) 0.9508(6) 0.3871(7) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.3890(11) 1.0174(6) 0.3747(7) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.3797 1.0462 0.4211 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3462(11) 1.0410(6) 0.2990(8) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.3055 1.0849 0.2925 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3628(9) 0.9995(6) 0.2294(7) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.3336 1.0155 0.1758 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4207(9) 0.9367(6) 0.2400(7) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.3974(10) 0.9149(8) 0.0943(7) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.4340 0.9602 0.0825 0.057 Uiso 1 1 calc R U . . .
H10B H 0.3164 0.9226 0.0900 0.057 Uiso 1 1 calc R U . . .
H10C H 0.4129 0.8780 0.0548 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4658(9) 0.9106(5) 0.3179(7) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.7561(11) 0.8535(8) 0.5668(7) 0.054(3) Uani 1 1 d . . . . .
H12A H 0.7432 0.9056 0.5560 0.065 Uiso 1 1 calc R U . . .
H12B H 0.8308 0.8481 0.5999 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8476(9) 0.7865(7) 0.4740(8) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.9094 0.7908 0.5163 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8682(8) 0.7477(8) 0.4011(6) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.9751(10) 0.7197(8) 0.4005(8) 0.051(3) Uani 1 1 d . . . . .
H15 H 1.0294 0.7251 0.4478 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0031(10) 0.6853(8) 0.3348(9) 0.053(3) Uani 1 1 d . . . . .
H16 H 1.0759 0.6653 0.3370 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9264(10) 0.6782(7) 0.2624(8) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.9476 0.6553 0.2153 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8227(8) 0.7046(6) 0.2615(6) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.7629(10) 0.6640(7) 0.1242(7) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.7812 0.6136 0.1383 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8268 0.6870 0.1039 0.053 Uiso 1 1 calc R U . . .
H19C H 0.6976 0.6657 0.0815 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7850(7) 0.7380(6) 0.3310(6) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.6524(11) 0.7446(9) 0.6089(6) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.7271 0.7219 0.6121 0.061 Uiso 1 1 calc R U . . .
H21B H 0.6168 0.7267 0.6558 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5070(10) 0.6756(7) 0.5384(7) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.5008 0.6594 0.5924 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4298(10) 0.6445(6) 0.4743(7) 0.040(3) Uani 1 1 d . . . . .
C24 C 0.3567(12) 0.5918(8) 0.4981(9) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.3600 0.5795 0.5545 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2815(12) 0.5583(7) 0.4412(9) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.2309 0.5244 0.4588 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2767(11) 0.5727(7) 0.3571(9) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.2249 0.5480 0.3179 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3485(10) 0.6234(7) 0.3322(7) 0.042(3) Uani 1 1 d . . . . .
C28 C 0.2755(10) 0.6069(7) 0.1917(8) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.1993 0.6207 0.1996 0.056 Uiso 1 1 calc R U . . .
H28B H 0.2836 0.5544 0.1967 0.056 Uiso 1 1 calc R U . . .
H28C H 0.2897 0.6221 0.1371 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4246(9) 0.6631(6) 0.3906(7) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.3493(14) 0.6430(10) -0.2451(8) 0.068(4) Uani 1 1 d . . . . .
H30A H 0.3694 0.6831 -0.2789 0.081 Uiso 1 1 calc R U . . .
H30B H 0.2685 0.6342 -0.2568 0.081 Uiso 1 1 calc R U . . .
H30C H 0.3897 0.5995 -0.2579 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3809(11) 0.6619(7) -0.1536(7) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.5091(11) 0.6695(7) -0.1369(7) 0.049(3) Uani 1 1 d . . . . .
H32A H 0.5430 0.6209 -0.1289 0.059 Uiso 1 1 calc R U . . .
H32B H 0.5359 0.6915 -0.1854 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6224(9) 0.7614(7) -0.0715(5) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.6482 0.7633 -0.1234 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6722(8) 0.8116(6) -0.0107(6) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.7538(9) 0.8584(7) -0.0349(7) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.7718 0.8556 -0.0893 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8068(9) 0.9074(7) 0.0182(7) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.8602 0.9394 0.0005 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7833(9) 0.9110(6) 0.0985(7) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.8226 0.9443 0.1360 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7044(8) 0.8672(6) 0.1239(7) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.7405(10) 0.9076(7) 0.2629(7) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.7248 0.9585 0.2495 0.055 Uiso 1 1 calc R U . . .
H39B H 0.8204 0.8981 0.2631 0.055 Uiso 1 1 calc R U . . .
H39C H 0.7199 0.8969 0.3172 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6430(8) 0.8168(6) 0.0696(7) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.3226(11) 0.7335(8) -0.1385(6) 0.056(4) Uani 1 1 d . . . . .
H41A H 0.3652 0.7739 -0.1584 0.067 Uiso 1 1 calc R U . . .
H41B H 0.2466 0.7338 -0.1703 0.067 Uiso 1 1 calc R U . . .
C42 C 0.2172(9) 0.7632(6) -0.0338(6) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.1598 0.7683 -0.0792 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1860(9) 0.7772(6) 0.0468(7) 0.039(3) Uani 1 1 d . . . . .
C44 C 0.0749(10) 0.7975(7) 0.0491(8) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.0248 0.8009 -0.0008 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0370(11) 0.8127(7) 0.1222(8) 0.051(3) Uani 1 1 d . . . . .
H45 H -0.0398 0.8235 0.1232 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1121(10) 0.8121(7) 0.1951(8) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.0872 0.8243 0.2456 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2218(8) 0.7937(6) 0.1933(6) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.2677(9) 0.8097(7) 0.3387(7) 0.039(3) Uani 1 1 d . . . . .
H48A H 0.2067 0.7780 0.3500 0.046 Uiso 1 1 calc R U . . .
H48B H 0.2423 0.8599 0.3373 0.046 Uiso 1 1 calc R U . . .
H48C H 0.3317 0.8039 0.3820 0.046 Uiso 1 1 calc R U . . .
C49 C 0.2606(8) 0.7726(5) 0.1210(7) 0.032(2) Uani 1 1 d . . . . .
C50 C 0.3398(11) 0.6019(8) -0.1002(7) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.2587 0.6083 -0.0984 0.063 Uiso 1 1 calc R U . . .
H50B H 0.3506 0.5545 -0.1256 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4265(10) 0.5403(7) 0.0146(8) 0.044(3) Uani 1 1 d . . . . .
H51 H 0.4077 0.4998 -0.0200 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4825(9) 0.5250(6) 0.0963(7) 0.037(2) Uani 1 1 d . . . . .
C53 C 0.4958(10) 0.4518(6) 0.1173(9) 0.049(3) Uani 1 1 d . . . . .
H53 H 0.4705 0.4163 0.0773 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5441(11) 0.4301(7) 0.1936(9) 0.054(3) Uani 1 1 d . . . . .
H54 H 0.5514 0.3802 0.2062 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5833(11) 0.4823(6) 0.2538(8) 0.047(3) Uani 1 1 d . . . . .
H55 H 0.6175 0.4682 0.3069 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5704(9) 0.5540(6) 0.2330(7) 0.034(2) Uani 1 1 d . . . . .
C57 C 0.6602(11) 0.5885(7) 0.3660(7) 0.045(3) Uani 1 1 d . . . . .
H57A H 0.7239 0.5572 0.3595 0.054 Uiso 1 1 calc R U . . .
H57B H 0.6078 0.5625 0.3959 0.054 Uiso 1 1 calc R U . . .
H57C H 0.6871 0.6317 0.3968 0.054 Uiso 1 1 calc R U . . .
C58 C 0.5228(9) 0.5783(6) 0.1545(7) 0.038(3) Uani 1 1 d . . . . .
C59 C 0.9746(15) 0.5622(12) 0.6208(10) 0.086(5) Uani 1 1 d . . . . .
H59 H 0.9742 0.6020 0.6618 0.103 Uiso 1 1 calc R U . . .
C60 C 0.8240(11) 0.3114(8) 0.4091(8) 0.059(4) Uani 1 1 d . . . . .
H60 H 0.8975 0.2920 0.3973 0.071 Uiso 1 1 calc R U . . .
C61 C 0.9605(12) 0.4327(8) 0.2123(9) 0.060(4) Uani 1 1 d . . . . .
H61 H 0.9713 0.3800 0.2238 0.073 Uiso 1 1 calc R U . . .
C62 C 0.9438(14) 0.5924(10) -0.0916(11) 0.075(5) Uani 1 1 d . . . . .
H62 H 0.9692 0.6155 -0.1408 0.090 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
O8 Tb1 O4 111.7(2) . . ?
O8 Tb1 O2 117.9(2) . . ?
O4 Tb1 O2 65.4(3) . . ?
O8 Tb1 O10 65.6(2) . . ?
O4 Tb1 O10 176.1(4) . . ?
O2 Tb1 O10 113.0(3) . . ?
O8 Tb1 O12 66.4(2) . . ?
O4 Tb1 O12 115.2(3) . . ?
O2 Tb1 O12 175.4(3) . . ?
O10 Tb1 O12 66.7(3) . . ?
O8 Tb1 O6 174.5(3) . . ?
O4 Tb1 O6 66.7(2) . . ?
O2 Tb1 O6 66.6(2) . . ?
O10 Tb1 O6 116.3(2) . . ?
O12 Tb1 O6 109.2(2) . . ?
O8 Tb1 O7 58.3(2) . . ?
O4 Tb1 O7 65.4(3) . . ?
O2 Tb1 O7 67.4(2) . . ?
O10 Tb1 O7 110.7(3) . . ?
O12 Tb1 O7 117.1(2) . . ?
O6 Tb1 O7 123.5(2) . . ?
O8 Tb1 O1 69.2(2) . . ?
O4 Tb1 O1 112.2(3) . . ?
O2 Tb1 O1 58.6(2) . . ?
O10 Tb1 O1 64.5(3) . . ?
O12 Tb1 O1 123.7(2) . . ?
O6 Tb1 O1 116.3(2) . . ?
O7 Tb1 O1 60.1(2) . . ?
O8 Tb1 O9 117.0(2) . . ?
O4 Tb1 O9 122.5(2) . . ?
O2 Tb1 O9 65.8(2) . . ?
O10 Tb1 O9 58.3(2) . . ?
O12 Tb1 O9 111.1(2) . . ?
O6 Tb1 O9 67.3(2) . . ?
O7 Tb1 O9 118.7(2) . . ?
O1 Tb1 O9 62.6(2) . . ?
O8 Tb1 O3 64.2(2) . . ?
O4 Tb1 O3 58.5(2) . . ?
O2 Tb1 O3 116.8(2) . . ?
O10 Tb1 O3 120.9(2) . . ?
O12 Tb1 O3 66.1(2) . . ?
O6 Tb1 O3 111.3(2) . . ?
O7 Tb1 O3 64.7(2) . . ?
O1 Tb1 O3 120.5(2) . . ?
O9 Tb1 O3 176.5(3) . . ?
O8 Tb1 Zn2 39.06(16) . . ?
O4 Tb1 Zn2 140.47(16) . . ?
O2 Tb1 Zn2 143.02(17) . . ?
O10 Tb1 Zn2 38.96(16) . . ?
O12 Tb1 Zn2 39.30(17) . . ?
O6 Tb1 Zn2 139.13(17) . . ?
O7 Tb1 Zn2 97.28(15) . . ?
O1 Tb1 Zn2 84.48(14) . . ?
O9 Tb1 Zn2 97.07(14) . . ?
O3 Tb1 Zn2 82.00(14) . . ?
O8 Tb1 Zn1 142.40(16) . . ?
O4 Tb1 Zn1 39.01(16) . . ?
O2 Tb1 Zn1 39.19(17) . . ?
O10 Tb1 Zn1 141.80(16) . . ?
O12 Tb1 Zn1 138.42(17) . . ?
O6 Tb1 Zn1 39.16(17) . . ?
O7 Tb1 Zn1 84.37(15) . . ?
O1 Tb1 Zn1 97.76(14) . . ?
O9 Tb1 Zn1 83.52(14) . . ?
O3 Tb1 Zn1 97.29(14) . . ?
Zn2 Tb1 Zn1 177.69(4) . . ?
N2 Zn1 O4 84.8(3) . . ?
N2 Zn1 O6 149.2(4) . . ?
O4 Zn1 O6 76.8(3) . . ?
N2 Zn1 O2 122.0(3) . . ?
O4 Zn1 O2 74.7(3) . . ?
O6 Zn1 O2 76.7(3) . . ?
N2 Zn1 N1 87.7(4) . . ?
O4 Zn1 N1 150.7(4) . . ?
O6 Zn1 N1 119.9(3) . . ?
O2 Zn1 N1 85.5(3) . . ?
N2 Zn1 N3 84.3(4) . . ?
O4 Zn1 N3 122.6(3) . . ?
O6 Zn1 N3 85.2(3) . . ?
O2 Zn1 N3 151.5(3) . . ?
N1 Zn1 N3 84.6(4) . . ?
N2 Zn1 Tb1 128.1(3) . . ?
O4 Zn1 Tb1 44.93(16) . . ?
O6 Zn1 Tb1 45.84(18) . . ?
O2 Zn1 Tb1 45.25(19) . . ?
N1 Zn1 Tb1 128.1(2) . . ?
N3 Zn1 Tb1 128.8(3) . . ?
N5 Zn2 O10 85.3(3) . . ?
N5 Zn2 O8 120.2(4) . . ?
O10 Zn2 O8 75.1(3) . . ?
N5 Zn2 N6 85.4(4) . . ?
O10 Zn2 N6 120.7(4) . . ?
O8 Zn2 N6 152.3(3) . . ?
N5 Zn2 O12 151.9(3) . . ?
O10 Zn2 O12 76.7(3) . . ?
O8 Zn2 O12 76.0(3) . . ?
N6 Zn2 O12 85.5(3) . . ?
N5 Zn2 N4 87.0(4) . . ?
O10 Zn2 N4 151.0(4) . . ?
O8 Zn2 N4 84.8(3) . . ?
N6 Zn2 N4 86.4(4) . . ?
O12 Zn2 N4 118.8(3) . . ?
N5 Zn2 Tb1 128.2(3) . . ?
O10 Zn2 Tb1 45.30(16) . . ?
O8 Zn2 Tb1 44.92(19) . . ?
N6 Zn2 Tb1 128.4(3) . . ?
O12 Zn2 Tb1 45.61(18) . . ?
N4 Zn2 Tb1 127.0(2) . . ?
C9 O1 C10 116.8(9) . . ?
C9 O1 Tb1 113.6(6) . . ?
C10 O1 Tb1 128.3(7) . . ?
C11 O2 Zn1 130.8(6) . . ?
C11 O2 Tb1 131.7(6) . . ?
Zn1 O2 Tb1 95.6(3) . . ?
C18 O3 C19 116.7(8) . . ?
C18 O3 Tb1 115.1(6) . . ?
C19 O3 Tb1 127.4(6) . . ?
C20 O4 Zn1 130.0(6) . . ?
C20 O4 Tb1 133.3(6) . . ?
Zn1 O4 Tb1 96.1(2) . . ?
C27 O5 C28 117.3(10) . . ?
C29 O6 Zn1 130.2(7) . . ?
C29 O6 Tb1 134.7(7) . . ?
Zn1 O6 Tb1 95.0(3) . . ?
C38 O7 C39 115.5(9) . . ?
C38 O7 Tb1 116.1(6) . . ?
C39 O7 Tb1 127.7(7) . . ?
C40 O8 Zn2 130.5(6) . . ?
C40 O8 Tb1 133.2(6) . . ?
Zn2 O8 Tb1 96.0(3) . . ?
C47 O9 C48 119.2(8) . . ?
C47 O9 Tb1 113.2(6) . . ?
C48 O9 Tb1 127.6(6) . . ?
C49 O10 Zn2 130.4(6) . . ?
C49 O10 Tb1 133.8(6) . . ?
Zn2 O10 Tb1 95.7(2) . . ?
C56 O11 C57 117.3(9) . . ?
C58 O12 Zn2 130.5(7) . . ?
C58 O12 Tb1 133.3(7) . . ?
Zn2 O12 Tb1 95.1(3) . . ?
C4 N1 C3 116.7(10) . . ?
C4 N1 Zn1 127.6(8) . . ?
C3 N1 Zn1 115.3(7) . . ?
C13 N2 C12 117.6(10) . . ?
C13 N2 Zn1 125.3(8) . . ?
C12 N2 Zn1 114.6(8) . . ?
C22 N3 C21 116.7(10) . . ?
C22 N3 Zn1 124.9(8) . . ?
C21 N3 Zn1 116.7(8) . . ?
C33 N4 C32 116.3(9) . . ?
C33 N4 Zn2 127.6(7) . . ?
C32 N4 Zn2 114.9(7) . . ?
C42 N5 C41 115.9(9) . . ?
C42 N5 Zn2 126.5(7) . . ?
C41 N5 Zn2 115.8(8) . . ?
C51 N6 C50 115.6(10) . . ?
C51 N6 Zn2 127.8(8) . . ?
C50 N6 Zn2 116.1(8) . . ?
O15 N7 O14 120.2(19) . . ?
O15 N7 O13 130(2) . . ?
O14 N7 O13 101.9(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C2 C3 110.4(12) . . ?
C21 C2 C12 112.3(11) . . ?
C3 C2 C12 109.5(11) . . ?
C21 C2 C1 109.4(11) . . ?
C3 C2 C1 107.6(11) . . ?
C12 C2 C1 107.6(11) . . ?
N1 C3 C2 113.3(10) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 127.6(10) . . ?
N1 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C11 C5 C6 118.4(10) . . ?
C11 C5 C4 125.1(10) . . ?
C6 C5 C4 116.5(10) . . ?
C7 C6 C5 122.0(11) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 119.4(11) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.4(11) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 O1 123.8(10) . . ?
C8 C9 C11 122.7(11) . . ?
O1 C9 C11 113.6(9) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C9 119.1(10) . . ?
O2 C11 C5 122.8(10) . . ?
C9 C11 C5 118.1(10) . . ?
N2 C12 C2 112.6(11) . . ?
N2 C12 H12A 109.1 . . ?
C2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N2 C13 C14 127.7(10) . . ?
N2 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C20 119.6(11) . . ?
C15 C14 C13 117.3(9) . . ?
C20 C14 C13 123.2(9) . . ?
C16 C15 C14 121.5(11) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 121.1(11) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.5(12) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 O3 125.3(10) . . ?
C17 C18 C20 123.3(10) . . ?
O3 C18 C20 111.3(8) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C18 121.5(9) . . ?
O4 C20 C14 122.8(9) . . ?
C18 C20 C14 115.7(8) . . ?
N3 C21 C2 112.7(11) . . ?
N3 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
N3 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N3 C22 C23 128.7(11) . . ?
N3 C22 H22 115.7 . . ?
C23 C22 H22 115.7 . . ?
C24 C23 C29 119.8(12) . . ?
C24 C23 C22 116.4(11) . . ?
C29 C23 C22 123.8(11) . . ?
C25 C24 C23 120.6(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.6(12) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 118.8(12) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O5 C27 C26 124.2(12) . . ?
O5 C27 C29 114.4(10) . . ?
C26 C27 C29 121.4(11) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 C23 124.2(10) . . ?
O6 C29 C27 118.1(9) . . ?
C23 C29 C27 117.7(10) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C31 C32 111.3(10) . . ?
C41 C31 C30 107.3(11) . . ?
C32 C31 C30 107.6(10) . . ?
C41 C31 C50 109.8(10) . . ?
C32 C31 C50 111.1(11) . . ?
C30 C31 C50 109.7(11) . . ?
N4 C32 C31 112.6(10) . . ?
N4 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
N4 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N4 C33 C34 127.4(9) . . ?
N4 C33 H33 116.3 . . ?
C34 C33 H33 116.3 . . ?
C40 C34 C35 119.7(10) . . ?
C40 C34 C33 123.9(9) . . ?
C35 C34 C33 116.3(10) . . ?
C36 C35 C34 121.0(11) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.2(11) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 O7 126.7(10) . . ?
C37 C38 C40 121.6(10) . . ?
O7 C38 C40 111.7(9) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 C34 123.8(10) . . ?
O8 C40 C38 119.3(9) . . ?
C34 C40 C38 116.9(9) . . ?
N5 C41 C31 112.1(11) . . ?
N5 C41 H41A 109.2 . . ?
C31 C41 H41A 109.2 . . ?
N5 C41 H41B 109.2 . . ?
C31 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N5 C42 C43 127.0(10) . . ?
N5 C42 H42 116.5 . . ?
C43 C42 H42 116.5 . . ?
C44 C43 C49 119.4(11) . . ?
C44 C43 C42 116.4(11) . . ?
C49 C43 C42 124.2(10) . . ?
C45 C44 C43 121.1(11) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.5(12) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.7(11) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 O9 122.9(10) . . ?
C46 C47 C49 121.9(10) . . ?
O9 C47 C49 115.1(9) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C47 119.1(9) . . ?
O10 C49 C43 122.8(10) . . ?
C47 C49 C43 118.0(10) . . ?
N6 C50 C31 112.2(10) . . ?
N6 C50 H50A 109.2 . . ?
C31 C50 H50A 109.2 . . ?
N6 C50 H50B 109.2 . . ?
C31 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
N6 C51 C52 127.2(11) . . ?
N6 C51 H51 116.4 . . ?
C52 C51 H51 116.4 . . ?
C53 C52 C58 119.5(11) . . ?
C53 C52 C51 116.1(10) . . ?
C58 C52 C51 124.4(10) . . ?
C54 C53 C52 121.9(11) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 119.8(12) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 118.2(12) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C55 C56 O11 122.4(10) . . ?
C55 C56 C58 123.5(11) . . ?
O11 C56 C58 114.2(9) . . ?
O11 C57 H57A 109.5 . . ?
O11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 C56 119.1(10) . . ?
O12 C58 C52 123.8(10) . . ?
C56 C58 C52 117.0(10) . . ?
Cl2 C59 Cl3 108.4(14) . . ?
Cl2 C59 Cl4 111.9(11) . . ?
Cl3 C59 Cl4 112.8(11) . . ?
Cl2 C59 H59 107.8 . . ?
Cl3 C59 H59 107.8 . . ?
Cl4 C59 H59 107.8 . . ?
Cl6 C60 Cl7 110.7(7) . . ?
Cl6 C60 Cl5 111.9(9) . . ?
Cl7 C60 Cl5 108.6(8) . . ?
Cl6 C60 H60 108.5 . . ?
Cl7 C60 H60 108.5 . . ?
Cl5 C60 H60 108.5 . . ?
Cl10 C61 Cl8 111.5(9) . . ?
Cl10 C61 Cl9 112.6(9) . . ?
Cl8 C61 Cl9 107.4(8) . . ?
Cl10 C61 H61 108.4 . . ?
Cl8 C61 H61 108.4 . . ?
Cl9 C61 H61 108.4 . . ?
Cl11 C62 Cl12 110.2(9) . . ?
Cl11 C62 Cl13 109.9(10) . . ?
Cl12 C62 Cl13 108.8(10) . . ?
Cl11 C62 H62 109.3 . . ?
Cl12 C62 H62 109.3 . . ?
Cl13 C62 H62 109.3 . . ?
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
Tb1 O8 2.365(7) . ?
Tb1 O4 2.369(6) . ?
Tb1 O2 2.380(7) . ?
Tb1 O10 2.379(6) . ?
Tb1 O12 2.389(7) . ?
Tb1 O6 2.402(7) . ?
Tb1 O7 2.867(8) . ?
Tb1 O1 2.876(7) . ?
Tb1 O9 2.894(6) . ?
Tb1 O3 2.903(7) . ?
Tb1 Zn2 3.3305(12) . ?
Tb1 Zn1 3.3353(13) . ?
Zn1 N2 2.108(9) . ?
Zn1 O4 2.111(7) . ?
Zn1 O6 2.114(7) . ?
Zn1 O2 2.118(7) . ?
Zn1 N1 2.127(10) . ?
Zn1 N3 2.149(9) . ?
Zn2 N5 2.098(9) . ?
Zn2 O10 2.105(7) . ?
Zn2 O8 2.110(7) . ?
Zn2 N6 2.119(10) . ?
Zn2 O12 2.118(7) . ?
Zn2 N4 2.127(9) . ?
Cl2 C59 1.66(2) . ?
Cl3 C59 1.69(2) . ?
Cl4 C59 1.707(17) . ?
Cl5 C60 1.756(15) . ?
Cl6 C60 1.716(13) . ?
Cl7 C60 1.745(15) . ?
Cl8 C61 1.736(15) . ?
Cl9 C61 1.758(16) . ?
Cl10 C61 1.715(15) . ?
Cl11 C62 1.736(17) . ?
Cl12 C62 1.738(19) . ?
Cl13 C62 1.752(16) . ?
O1 C9 1.391(13) . ?
O1 C10 1.433(13) . ?
O2 C11 1.323(12) . ?
O3 C18 1.383(12) . ?
O3 C19 1.428(13) . ?
O4 C20 1.301(11) . ?
O5 C27 1.362(13) . ?
O5 C28 1.418(13) . ?
O6 C29 1.312(12) . ?
O7 C38 1.380(13) . ?
O7 C39 1.441(13) . ?
O8 C40 1.320(12) . ?
O9 C47 1.374(12) . ?
O9 C48 1.404(12) . ?
O10 C49 1.296(12) . ?
O11 C56 1.379(13) . ?
O11 C57 1.416(13) . ?
O12 C58 1.318(13) . ?
O13 N7 1.29(2) . ?
O14 N7 1.22(2) . ?
O15 N7 1.146(19) . ?
N1 C4 1.256(15) . ?
N1 C3 1.490(14) . ?
N2 C13 1.284(15) . ?
N2 C12 1.471(14) . ?
N3 C22 1.299(16) . ?
N3 C21 1.452(15) . ?
N4 C33 1.282(14) . ?
N4 C32 1.480(13) . ?
N5 C42 1.278(14) . ?
N5 C41 1.483(13) . ?
N6 C51 1.284(16) . ?
N6 C50 1.463(14) . ?
C1 C2 1.545(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C21 1.50(2) . ?
C2 C3 1.535(18) . ?
C2 C12 1.537(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.452(16) . ?
C4 H4 0.9500 . ?
C5 C11 1.403(16) . ?
C5 C6 1.423(16) . ?
C6 C7 1.353(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(16) . ?
C8 H8 0.9500 . ?
C9 C11 1.406(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.448(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(15) . ?
C14 C20 1.431(13) . ?
C15 C16 1.338(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.342(15) . ?
C17 H17 0.9500 . ?
C18 C20 1.428(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.428(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(17) . ?
C23 C29 1.411(15) . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(16) . ?
C26 H26 0.9500 . ?
C27 C29 1.435(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.539(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C41 1.540(19) . ?
C31 C32 1.538(18) . ?
C31 C50 1.541(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.435(15) . ?
C33 H33 0.9500 . ?
C34 C40 1.416(15) . ?
C34 C35 1.411(15) . ?
C35 C36 1.358(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.360(15) . ?
C37 H37 0.9500 . ?
C38 C40 1.427(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.451(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(16) . ?
C43 C49 1.414(15) . ?
C44 C45 1.373(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(15) . ?
C46 H46 0.9500 . ?
C47 C49 1.393(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.445(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(16) . ?
C52 C58 1.412(16) . ?
C53 C54 1.368(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.417(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(16) . ?
C55 H55 0.9500 . ?
C56 C58 1.411(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59 1.0000 . ?
C60 H60 1.0000 . ?
C61 H61 1.0000 . ?
C62 H62 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C3 C2 -141.9(13) . . . . ?
Zn1 N1 C3 C2 31.4(15) . . . . ?
C21 C2 C3 N1 -82.6(14) . . . . ?
C12 C2 C3 N1 41.5(15) . . . . ?
C1 C2 C3 N1 158.2(12) . . . . ?
C3 N1 C4 C5 -176.7(12) . . . . ?
Zn1 N1 C4 C5 11(2) . . . . ?
N1 C4 C5 C11 -6(2) . . . . ?
N1 C4 C5 C6 174.7(13) . . . . ?
C11 C5 C6 C7 3.3(19) . . . . ?
C4 C5 C6 C7 -177.2(13) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 0.4(19) . . . . ?
C7 C8 C9 O1 178.8(11) . . . . ?
C7 C8 C9 C11 -0.2(17) . . . . ?
C10 O1 C9 C8 1.7(15) . . . . ?
Tb1 O1 C9 C8 -166.8(9) . . . . ?
C10 O1 C9 C11 -179.2(10) . . . . ?
Tb1 O1 C9 C11 12.3(11) . . . . ?
Zn1 O2 C11 C9 -178.3(7) . . . . ?
Tb1 O2 C11 C9 -18.1(14) . . . . ?
Zn1 O2 C11 C5 -0.9(15) . . . . ?
Tb1 O2 C11 C5 159.2(8) . . . . ?
C8 C9 C11 O2 178.9(10) . . . . ?
O1 C9 C11 O2 -0.1(14) . . . . ?
C8 C9 C11 C5 1.5(16) . . . . ?
O1 C9 C11 C5 -177.6(9) . . . . ?
C6 C5 C11 O2 179.7(10) . . . . ?
C4 C5 C11 O2 0.3(18) . . . . ?
C6 C5 C11 C9 -2.9(16) . . . . ?
C4 C5 C11 C9 177.6(11) . . . . ?
C13 N2 C12 C2 -124.4(12) . . . . ?
Zn1 N2 C12 C2 38.7(13) . . . . ?
C21 C2 C12 N2 37.5(15) . . . . ?
C3 C2 C12 N2 -85.5(14) . . . . ?
C1 C2 C12 N2 157.9(12) . . . . ?
C12 N2 C13 C14 -178.9(13) . . . . ?
Zn1 N2 C13 C14 20(2) . . . . ?
N2 C13 C14 C15 -178.9(13) . . . . ?
N2 C13 C14 C20 2(2) . . . . ?
C20 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 C16 -177.6(14) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 O3 -179.4(11) . . . . ?
C16 C17 C18 C20 -1.7(19) . . . . ?
C19 O3 C18 C17 2.8(17) . . . . ?
Tb1 O3 C18 C17 173.2(10) . . . . ?
C19 O3 C18 C20 -175.2(10) . . . . ?
Tb1 O3 C18 C20 -4.8(11) . . . . ?
Zn1 O4 C20 C18 167.8(8) . . . . ?
Tb1 O4 C20 C18 -0.6(16) . . . . ?
Zn1 O4 C20 C14 -11.6(16) . . . . ?
Tb1 O4 C20 C14 -179.9(9) . . . . ?
C17 C18 C20 O4 -174.0(11) . . . . ?
O3 C18 C20 O4 4.0(15) . . . . ?
C17 C18 C20 C14 5.4(17) . . . . ?
O3 C18 C20 C14 -176.6(10) . . . . ?
C15 C14 C20 O4 174.1(12) . . . . ?
C13 C14 C20 O4 -6.6(19) . . . . ?
C15 C14 C20 C18 -5.3(17) . . . . ?
C13 C14 C20 C18 174.1(12) . . . . ?
C22 N3 C21 C2 -133.6(12) . . . . ?
Zn1 N3 C21 C2 32.3(13) . . . . ?
C3 C2 C21 N3 43.0(14) . . . . ?
C12 C2 C21 N3 -79.4(14) . . . . ?
C1 C2 C21 N3 161.2(11) . . . . ?
C21 N3 C22 C23 -179.3(12) . . . . ?
Zn1 N3 C22 C23 16.1(18) . . . . ?
N3 C22 C23 C24 177.7(12) . . . . ?
N3 C22 C23 C29 -1(2) . . . . ?
C29 C23 C24 C25 0.3(19) . . . . ?
C22 C23 C24 C25 -178.9(12) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C28 O5 C27 C26 3.1(17) . . . . ?
C28 O5 C27 C29 -176.1(10) . . . . ?
C25 C26 C27 O5 178.6(12) . . . . ?
C25 C26 C27 C29 -2.2(19) . . . . ?
Zn1 O6 C29 C23 -6.6(15) . . . . ?
Tb1 O6 C29 C23 170.1(7) . . . . ?
Zn1 O6 C29 C27 174.0(7) . . . . ?
Tb1 O6 C29 C27 -9.3(15) . . . . ?
C24 C23 C29 O6 176.7(11) . . . . ?
C22 C23 C29 O6 -4.1(17) . . . . ?
C24 C23 C29 C27 -3.9(16) . . . . ?
C22 C23 C29 C27 175.3(11) . . . . ?
O5 C27 C29 O6 3.6(15) . . . . ?
C26 C27 C29 O6 -175.6(11) . . . . ?
O5 C27 C29 C23 -175.8(9) . . . . ?
C26 C27 C29 C23 4.9(17) . . . . ?
C33 N4 C32 C31 -134.9(11) . . . . ?
Zn2 N4 C32 C31 34.1(13) . . . . ?
C41 C31 C32 N4 40.1(14) . . . . ?
C30 C31 C32 N4 157.4(11) . . . . ?
C50 C31 C32 N4 -82.6(13) . . . . ?
C32 N4 C33 C34 179.3(11) . . . . ?
Zn2 N4 C33 C34 12.0(17) . . . . ?
N4 C33 C34 C40 -0.8(18) . . . . ?
N4 C33 C34 C35 -179.8(11) . . . . ?
C40 C34 C35 C36 1.6(17) . . . . ?
C33 C34 C35 C36 -179.3(11) . . . . ?
C34 C35 C36 C37 1.6(18) . . . . ?
C35 C36 C37 C38 -2.2(18) . . . . ?
C36 C37 C38 O7 176.9(10) . . . . ?
C36 C37 C38 C40 -0.4(17) . . . . ?
C39 O7 C38 C37 -2.2(16) . . . . ?
Tb1 O7 C38 C37 -173.6(9) . . . . ?
C39 O7 C38 C40 175.2(9) . . . . ?
Tb1 O7 C38 C40 3.9(10) . . . . ?
Zn2 O8 C40 C34 -8.0(14) . . . . ?
Tb1 O8 C40 C34 163.8(7) . . . . ?
Zn2 O8 C40 C38 173.4(7) . . . . ?
Tb1 O8 C40 C38 -14.8(14) . . . . ?
C35 C34 C40 O8 177.4(10) . . . . ?
C33 C34 C40 O8 -1.6(16) . . . . ?
C35 C34 C40 C38 -4.0(15) . . . . ?
C33 C34 C40 C38 177.0(10) . . . . ?
C37 C38 C40 O8 -177.9(9) . . . . ?
O7 C38 C40 O8 4.5(13) . . . . ?
C37 C38 C40 C34 3.4(15) . . . . ?
O7 C38 C40 C34 -174.2(9) . . . . ?
C42 N5 C41 C31 -131.4(12) . . . . ?
Zn2 N5 C41 C31 34.5(13) . . . . ?
C32 C31 C41 N5 -82.2(13) . . . . ?
C30 C31 C41 N5 160.4(11) . . . . ?
C50 C31 C41 N5 41.2(14) . . . . ?
C41 N5 C42 C43 179.7(12) . . . . ?
Zn2 N5 C42 C43 15.6(19) . . . . ?
N5 C42 C43 C44 179.3(13) . . . . ?
N5 C42 C43 C49 0(2) . . . . ?
C49 C43 C44 C45 -0.3(19) . . . . ?
C42 C43 C44 C45 -179.4(12) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C45 C46 C47 O9 -179.5(11) . . . . ?
C45 C46 C47 C49 -2.7(19) . . . . ?
C48 O9 C47 C46 -1.1(16) . . . . ?
Tb1 O9 C47 C46 -179.6(9) . . . . ?
C48 O9 C47 C49 -178.1(10) . . . . ?
Tb1 O9 C47 C49 3.4(11) . . . . ?
Zn2 O10 C49 C47 171.7(8) . . . . ?
Tb1 O10 C49 C47 -6.7(16) . . . . ?
Zn2 O10 C49 C43 -10.9(16) . . . . ?
Tb1 O10 C49 C43 170.6(8) . . . . ?
C46 C47 C49 O10 -176.3(11) . . . . ?
O9 C47 C49 O10 0.7(15) . . . . ?
C46 C47 C49 C43 6.2(16) . . . . ?
O9 C47 C49 C43 -176.8(9) . . . . ?
C44 C43 C49 O10 177.9(11) . . . . ?
C42 C43 C49 O10 -3.1(17) . . . . ?
C44 C43 C49 C47 -4.7(16) . . . . ?
C42 C43 C49 C47 174.3(11) . . . . ?
C51 N6 C50 C31 -138.5(12) . . . . ?
Zn2 N6 C50 C31 34.1(13) . . . . ?
C41 C31 C50 N6 -82.6(13) . . . . ?
C32 C31 C50 N6 40.9(14) . . . . ?
C30 C31 C50 N6 159.6(11) . . . . ?
C50 N6 C51 C52 -178.2(12) . . . . ?
Zn2 N6 C51 C52 10.3(19) . . . . ?
N6 C51 C52 C53 175.7(12) . . . . ?
N6 C51 C52 C58 -4(2) . . . . ?
C58 C52 C53 C54 1.9(18) . . . . ?
C51 C52 C53 C54 -177.8(12) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 0.4(19) . . . . ?
C54 C55 C56 O11 179.5(11) . . . . ?
C54 C55 C56 C58 -1.6(18) . . . . ?
C57 O11 C56 C55 2.9(16) . . . . ?
C57 O11 C56 C58 -176.1(10) . . . . ?
Zn2 O12 C58 C56 179.6(7) . . . . ?
Tb1 O12 C58 C56 -15.9(15) . . . . ?
Zn2 O12 C58 C52 -4.4(16) . . . . ?
Tb1 O12 C58 C52 160.0(8) . . . . ?
C55 C56 C58 O12 179.1(10) . . . . ?
O11 C56 C58 O12 -2.0(15) . . . . ?
C55 C56 C58 C52 2.8(17) . . . . ?
O11 C56 C58 C52 -178.2(9) . . . . ?
C53 C52 C58 O12 -178.9(11) . . . . ?
C51 C52 C58 O12 0.8(18) . . . . ?
C53 C52 C58 C56 -2.9(16) . . . . ?
C51 C52 C58 C56 176.8(11) . . . . ?
