#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036293.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_7036293
loop_
_publ_author_name
'Olea-Román, Daniela'
'Bélanger-Desmarais, Nicolas'
'Flores-Álamo, Marcos'
'Bazán, Claudia'
'Thouin, Félix'
'Reber, Christian'
'Castillo-Blum, Silvia E'
_publ_section_title
;
 Spectroscopic studies of lanthanide complexes of varying nuclearity based
 on a compartmentalised ligand.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17175
_journal_page_last               17188
_journal_paper_doi               10.1039/c5dt02563j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H29 Cl2 N4 O9 Tb Zn2, N O3, 2(C2 H6 O)'
_chemical_formula_sum            'C44 H41 Cl2 N5 O14 Tb Zn2'
_chemical_formula_weight         1224.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-08-10T10:41:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-13 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.588(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7686(11)
_cell_length_b                   12.1074(3)
_cell_length_c                   21.6863(10)
_cell_measurement_reflns_used    12922
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.379
_cell_measurement_theta_min      3.644
_cell_volume                     5417.5(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;    
        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2008)'
      G. M. Sheldrick, Acta Crystallogr., Sect. A: 
      Found. Crystallogr., 2008, 64, 112-122.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0111622
_diffrn_orient_matrix_UB_12      -0.0442312
_diffrn_orient_matrix_UB_13      0.0115735
_diffrn_orient_matrix_UB_21      0.0293044
_diffrn_orient_matrix_UB_22      -0.0289664
_diffrn_orient_matrix_UB_23      0.012959
_diffrn_orient_matrix_UB_31      0.014089
_diffrn_orient_matrix_UB_32      0.0252336
_diffrn_orient_matrix_UB_33      0.0352053
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23768
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_min         3.399
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
The SQUEEZE/PLATON program has been used to model some disorder
of ethanol solvent.
;
_refine_diff_density_max         2.661
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+34.6389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0
_reflns_number_gt                5910
_reflns_number_total             6710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02563j2.cif
_cod_data_source_block           23-trinuclear-tb299-rev1
_cod_depositor_comments
'Adding full bibliography for 7036293--7036295.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7036293
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.383
_shelx_estimated_absorpt_t_max   0.605
#END Tags that were not found in dictionaries
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C01 C 0.8273(2) 0.3554(5) 0.9340(3) 0.0503(13) Uani 1 1 d . . .
H01A H 0.8405 0.4291 0.9562 0.076 Uiso 1 1 calc R U .
H01B H 0.8182 0.3572 0.8839 0.076 Uiso 1 1 calc R U .
H01C H 0.8623 0.3026 0.9643 0.076 Uiso 1 1 calc R U .
C02 C 0.7682(2) 0.3209(4) 0.9304(3) 0.0435(11) Uani 1 1 d . . .
H02A H 0.7532 0.249 0.9045 0.052 Uiso 1 1 calc R U .
H02B H 0.7791 0.3105 0.9813 0.052 Uiso 1 1 calc R U .
N01 N 0.4959(5) 0.0141(11) 0.9414(6) 0.0718(15) Uani 0.5 1 d D U P
O01 O 0.5443(4) -0.0381(9) 0.9716(5) 0.0718(15) Uani 0.5 1 d D U P
O02 O 0.4974(4) 0.0690(9) 0.8975(5) 0.0718(15) Uani 0.5 1 d D U P
O03 O 0.4540(4) 0.0063(9) 0.9548(5) 0.0718(15) Uani 0.5 1 d D U P
O04 O 0.71663(13) 0.3999(3) 0.89273(16) 0.0321(6) Uani 1 1 d D . .
H4D H 0.3587(12) 0.383(5) 0.621(3) 0.048 Uiso 1 1 d D U .
H1D H 0.534(2) 0.116(4) 0.855(3) 0.048 Uiso 1 1 d D U .
H4E H 0.708(3) 0.399(5) 0.8498(15) 0.048 Uiso 1 1 d D U .
C1 C 0.61634(16) 0.1302(3) 0.78785(19) 0.0204(6) Uani 1 1 d . . .
C2 C 0.59934(18) 0.0863(3) 0.8351(2) 0.0243(7) Uani 1 1 d . . .
C3 C 0.6281(2) -0.0081(4) 0.8767(2) 0.0334(9) Uani 1 1 d . . .
H3 H 0.6175 -0.0341 0.9101 0.04 Uiso 1 1 calc R U .
C4 C 0.6731(2) -0.0645(4) 0.8687(3) 0.0376(10) Uani 1 1 d . . .
H4 H 0.6942 -0.1283 0.8979 0.045 Uiso 1 1 calc R U .
C5 C 0.68728(19) -0.0285(3) 0.8188(2) 0.0295(8) Uani 1 1 d . . .
H5 H 0.716 -0.0704 0.8119 0.035 Uiso 1 1 calc R U .
C6 C 0.65991(16) 0.0695(3) 0.7779(2) 0.0228(7) Uani 1 1 d . . .
C7 C 0.67374(17) 0.0936(3) 0.7229(2) 0.0234(7) Uani 1 1 d . . .
H7 H 0.6999 0.0424 0.7174 0.028 Uiso 1 1 calc R U .
C8 C 0.66335(19) 0.1950(3) 0.6228(2) 0.0241(7) Uani 1 1 d . . .
C9 C 0.7137(2) 0.1479(3) 0.6213(3) 0.0310(8) Uani 1 1 d . . .
H9 H 0.7445 0.1019 0.6608 0.037 Uiso 1 1 calc R U .
C10 C 0.7190(2) 0.1685(4) 0.5618(3) 0.0349(9) Uani 1 1 d . . .
H10 H 0.7526 0.1345 0.5599 0.042 Uiso 1 1 calc R U .
C11 C 0.6755(2) 0.2381(3) 0.5054(2) 0.0325(9) Uani 1 1 d . . .
H11 H 0.6801 0.2533 0.4655 0.039 Uiso 1 1 calc R U .
C12 C 0.6254(2) 0.2856(3) 0.5066(2) 0.0287(8) Uani 1 1 d . . .
H12 H 0.5956 0.3335 0.4676 0.034 Uiso 1 1 calc R U .
C13 C 0.61847(17) 0.2636(3) 0.5648(2) 0.0232(7) Uani 1 1 d . . .
C14 C 0.51544(18) 0.3458(3) 0.5161(2) 0.0256(7) Uani 1 1 d . . .
H14 H 0.5108 0.3491 0.4696 0.031 Uiso 1 1 calc R U .
C15 C 0.46166(17) 0.3834(3) 0.51918(19) 0.0229(7) Uani 1 1 d . . .
C16 C 0.40629(19) 0.4190(3) 0.4512(2) 0.0299(8) Uani 1 1 d . . .
H16 H 0.4084 0.4256 0.409 0.036 Uiso 1 1 calc R U .
C17 C 0.34939(19) 0.4442(3) 0.4453(2) 0.0303(8) Uani 1 1 d . . .
H17 H 0.313 0.47 0.3996 0.036 Uiso 1 1 calc R U .
C18 C 0.34536(18) 0.4315(3) 0.5072(2) 0.0259(7) Uani 1 1 d . . .
H18 H 0.3059 0.4469 0.5031 0.031 Uiso 1 1 calc R U .
C19 C 0.39883(17) 0.3969(3) 0.5734(2) 0.0216(7) Uani 1 1 d . . .
C20 C 0.45882(16) 0.3780(3) 0.58242(19) 0.0203(6) Uani 1 1 d . . .
N1 N 0.65348(15) 0.1792(3) 0.68052(18) 0.0231(6) Uani 1 1 d . . .
N2 N 0.56905(15) 0.3083(2) 0.57155(17) 0.0218(6) Uani 1 1 d . . .
O1 O 0.55233(13) 0.1456(2) 0.83567(15) 0.0248(5) Uani 1 1 d D . .
O2 O 0.58792(12) 0.2240(2) 0.75400(14) 0.0197(5) Uani 1 1 d . . .
O3 O 0.50817(11) 0.3515(2) 0.65011(13) 0.0196(5) Uani 1 1 d . . .
O4 O 0.39856(12) 0.3760(2) 0.63526(14) 0.0254(5) Uani 1 1 d D . .
O1W O 0.5 0.5079(3) 0.75 0.0295(8) Uani 1 2 d S T P
H1W H 0.482 0.5305 0.7699 0.044 Uiso 0.5 1 d R U P
Cl1 Cl 0.66697(4) 0.45114(8) 0.73029(5) 0.02847(19) Uani 1 1 d . . .
Zn1 Zn 0.59685(2) 0.30334(3) 0.67886(2) 0.01701(10) Uani 1 1 d . . .
Tb1 Tb 0.5 0.30478(2) 0.75 0.01714(8) Uani 1 2 d S T P
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 0 '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 0.006 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-27 -9 4 0.1446
27 9 -4 0.1446
-26 0 30 0.2046
-11 14 16 0.1247
11 -14 -16 0.1247
-13 15 -2 0.1208
13 -15 2 0.1208
-2 7 24 0.2402
2 -7 -24 0.2402
25 -5 -29 0.2013
-18 -14 15 0.1359
18 14 -15 0.1359
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
C02 C01 H01A 109.5 . .
C02 C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
C02 C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
O04 C02 C01 112.7(4) . .
O04 C02 H02A 109.1 . .
C01 C02 H02A 109.1 . .
O04 C02 H02B 109.1 . .
C01 C02 H02B 109.1 . .
H02A C02 H02B 107.8 . .
O02 N01 O01 105.9(9) . .
O02 N01 O03 130.1(11) . .
O01 N01 O03 124.0(9) . .
N01 O01 O03 83.4(8) . 5_657
N01 O03 O01 130.6(9) . 5_657
C02 O04 H4E 103(4) . .
O2 C1 C2 116.4(3) . .
O2 C1 C6 125.3(3) . .
C2 C1 C6 118.3(3) . .
O1 C2 C3 124.0(3) . .
O1 C2 C1 113.9(3) . .
C3 C2 C1 122.1(4) . .
C2 C3 C4 118.7(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 121.1(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 118.9(3) . .
C5 C6 C7 116.0(3) . .
C1 C6 C7 124.7(3) . .
N1 C7 C6 125.2(3) . .
N1 C7 H7 117.4 . .
C6 C7 H7 117.4 . .
C9 C8 C13 120.0(4) . .
C9 C8 N1 124.2(4) . .
C13 C8 N1 115.8(3) . .
C8 C9 C10 119.7(4) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.0(4) . .
C11 C12 H12 120 . .
C13 C12 H12 120 . .
C12 C13 C8 119.6(3) . .
C12 C13 N2 124.6(4) . .
C8 C13 N2 115.8(3) . .
N2 C14 C15 124.8(3) . .
N2 C14 H14 117.6 . .
C15 C14 H14 117.6 . .
C20 C15 C16 119.0(3) . .
C20 C15 C14 125.0(3) . .
C16 C15 C14 115.8(3) . .
C17 C16 C15 121.2(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 119.7(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 119.6(3) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
O4 C19 C18 123.8(3) . .
O4 C19 C20 114.3(3) . .
C18 C19 C20 121.9(3) . .
O3 C20 C19 116.6(3) . .
O3 C20 C15 125.0(3) . .
C19 C20 C15 118.3(3) . .
C7 N1 C8 123.3(3) . .
C7 N1 Zn1 126.7(3) . .
C8 N1 Zn1 109.8(2) . .
C14 N2 C13 122.9(3) . .
C14 N2 Zn1 127.1(3) . .
C13 N2 Zn1 110.0(2) . .
C2 O1 Tb1 119.5(2) . .
C2 O1 H1D 118(4) . .
Tb1 O1 H1D 120(4) . .
C1 O2 Zn1 126.7(2) . .
C1 O2 Tb1 125.2(2) . .
Zn1 O2 Tb1 106.73(10) . .
C20 O3 Zn1 126.3(2) . .
C20 O3 Tb1 125.4(2) . .
Zn1 O3 Tb1 106.29(10) . .
C19 O4 Tb1 119.3(2) . .
C19 O4 H4D 104(4) . .
Tb1 O4 H4D 136(4) . .
Tb1 O1W H1W 109.5 . .
O2 Zn1 O3 78.35(10) . .
O2 Zn1 N2 145.63(11) . .
O3 Zn1 N2 90.94(11) . .
O2 Zn1 N1 90.95(11) . .
O3 Zn1 N1 147.25(12) . .
N2 Zn1 N1 80.57(13) . .
O2 Zn1 Cl1 111.74(8) . .
O3 Zn1 Cl1 109.05(8) . .
N2 Zn1 Cl1 102.63(9) . .
N1 Zn1 Cl1 103.68(9) . .
O2 Zn1 Tb1 39.94(7) . .
O3 Zn1 Tb1 40.23(7) . .
N2 Zn1 Tb1 128.70(9) . .
N1 Zn1 Tb1 128.89(9) . .
Cl1 Zn1 Tb1 107.43(3) . .
O2 Tb1 O2 130.70(12) 6_657 .
O2 Tb1 O3 65.37(8) 6_657 6_657
O2 Tb1 O3 128.12(8) . 6_657
O2 Tb1 O3 128.12(8) 6_657 .
O2 Tb1 O3 65.37(8) . .
O3 Tb1 O3 152.18(12) 6_657 .
O2 Tb1 O1W 114.65(6) 6_657 .
O2 Tb1 O1W 114.65(6) . .
O3 Tb1 O1W 76.09(6) 6_657 .
O3 Tb1 O1W 76.09(6) . .
O2 Tb1 O1 63.86(8) 6_657 6_657
O2 Tb1 O1 78.11(9) . 6_657
O3 Tb1 O1 126.83(8) 6_657 6_657
O3 Tb1 O1 76.90(9) . 6_657
O1W Tb1 O1 140.82(6) . 6_657
O2 Tb1 O1 78.11(9) 6_657 .
O2 Tb1 O1 63.86(8) . .
O3 Tb1 O1 76.89(9) 6_657 .
O3 Tb1 O1 126.83(8) . .
O1W Tb1 O1 140.82(7) . .
O1 Tb1 O1 78.36(13) 6_657 .
O2 Tb1 O4 125.34(8) 6_657 6_657
O2 Tb1 O4 72.99(9) . 6_657
O3 Tb1 O4 63.55(8) 6_657 6_657
O3 Tb1 O4 106.30(8) . 6_657
O1W Tb1 O4 69.96(7) . 6_657
O1 Tb1 O4 145.81(9) 6_657 6_657
O1 Tb1 O4 72.79(9) . 6_657
O2 Tb1 O4 72.99(9) 6_657 .
O2 Tb1 O4 125.34(8) . .
O3 Tb1 O4 106.30(8) 6_657 .
O3 Tb1 O4 63.55(8) . .
O1W Tb1 O4 69.95(7) . .
O1 Tb1 O4 72.79(9) 6_657 .
O1 Tb1 O4 145.82(9) . .
O4 Tb1 O4 139.91(13) 6_657 .
O2 Tb1 Zn1 33.33(6) 6_657 6_657
O2 Tb1 Zn1 146.24(6) . 6_657
O3 Tb1 Zn1 33.47(6) 6_657 6_657
O3 Tb1 Zn1 146.78(6) . 6_657
O1W Tb1 Zn1 90.286(7) . 6_657
O1 Tb1 Zn1 97.15(6) 6_657 6_657
O1 Tb1 Zn1 82.40(6) . 6_657
O4 Tb1 Zn1 96.82(6) 6_657 6_657
O4 Tb1 Zn1 83.38(6) . 6_657
O2 Tb1 Zn1 146.24(6) 6_657 .
O2 Tb1 Zn1 33.33(6) . .
O3 Tb1 Zn1 146.78(6) 6_657 .
O3 Tb1 Zn1 33.47(6) . .
O1W Tb1 Zn1 90.286(7) . .
O1 Tb1 Zn1 82.40(6) 6_657 .
O1 Tb1 Zn1 97.15(6) . .
O4 Tb1 Zn1 83.38(6) 6_657 .
O4 Tb1 Zn1 96.82(6) . .
Zn1 Tb1 Zn1 179.428(13) 6_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C01 C02 1.482(7) .
C01 H01A 0.98 .
C01 H01B 0.98 .
C01 H01C 0.98 .
C02 O04 1.435(5) .
C02 H02A 0.99 .
C02 H02B 0.99 .
N01 O02 1.179(10) .
N01 O01 1.182(11) .
N01 O03 1.227(10) .
O01 O03 1.620(13) 5_657
O03 O01 1.620(13) 5_657
O04 H4E 0.830(19) .
C1 O2 1.324(4) .
C1 C2 1.410(5) .
C1 C6 1.417(5) .
C2 O1 1.374(4) .
C2 C3 1.385(5) .
C3 C4 1.398(6) .
C3 H3 0.95 .
C4 C5 1.380(6) .
C4 H4 0.95 .
C5 C6 1.409(5) .
C5 H5 0.95 .
C6 C7 1.443(5) .
C7 N1 1.288(5) .
C7 H7 0.95 .
C8 C9 1.387(5) .
C8 C13 1.400(5) .
C8 N1 1.416(5) .
C9 C10 1.389(6) .
C9 H9 0.95 .
C10 C11 1.382(7) .
C10 H10 0.95 .
C11 C12 1.381(6) .
C11 H11 0.95 .
C12 C13 1.390(5) .
C12 H12 0.95 .
C13 N2 1.419(5) .
C14 N2 1.284(5) .
C14 C15 1.444(5) .
C14 H14 0.95 .
C15 C20 1.413(5) .
C15 C16 1.415(5) .
C16 C17 1.376(6) .
C16 H16 0.95 .
C17 C18 1.409(6) .
C17 H17 0.95 .
C18 C19 1.375(5) .
C18 H18 0.95 .
C19 O4 1.368(4) .
C19 C20 1.406(5) .
C20 O3 1.329(4) .
N1 Zn1 2.043(3) .
N2 Zn1 2.030(3) .
O1 Tb1 2.486(3) .
O1 H1D 0.837(19) .
O2 Zn1 2.007(2) .
O2 Tb1 2.344(2) .
O3 Zn1 2.009(2) .
O3 Tb1 2.353(2) .
O4 Tb1 2.516(3) .
O4 H4D 0.858(19) .
O1W Tb1 2.459(4) .
O1W H1W 0.82 .
Cl1 Zn1 2.3064(9) .
Zn1 Tb1 3.4972(4) .
Tb1 O2 2.344(2) 6_657
Tb1 O3 2.353(2) 6_657
Tb1 O1 2.486(3) 6_657
Tb1 O4 2.516(3) 6_657
Tb1 Zn1 3.4971(4) 6_657
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4D O04 0.858(19) 1.73(2) 2.584(4) 170(6) 6_657
O1 H1D O02 0.837(19) 1.72(2) 2.554(7) 174(6) .
O04 H4E Cl1 0.830(19) 2.29(3) 3.084(3) 160(6) .
C9 H9 Cl1 0.95 2.83 3.774(4) 175.3 8_647
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_4
O02 N01 O01 O03 136.9(12) 5_657
O03 N01 O01 O03 -44.5(16) 5_657
O02 N01 O03 O01 -115.2(16) 5_657
O01 N01 O03 O01 67(2) 5_657
O2 C1 C2 O1 3.5(5) .
C6 C1 C2 O1 -174.1(3) .
O2 C1 C2 C3 -176.5(4) .
C6 C1 C2 C3 5.9(6) .
O1 C2 C3 C4 176.8(4) .
C1 C2 C3 C4 -3.2(6) .
C2 C3 C4 C5 -1.7(7) .
C3 C4 C5 C6 3.9(7) .
C4 C5 C6 C1 -1.1(6) .
C4 C5 C6 C7 -174.7(4) .
O2 C1 C6 C5 179.0(3) .
C2 C1 C6 C5 -3.7(5) .
O2 C1 C6 C7 -8.0(6) .
C2 C1 C6 C7 169.4(3) .
C5 C6 C7 N1 -179.6(4) .
C1 C6 C7 N1 7.2(6) .
C13 C8 C9 C10 -0.6(6) .
N1 C8 C9 C10 179.8(4) .
C8 C9 C10 C11 2.0(6) .
C9 C10 C11 C12 -1.7(7) .
C10 C11 C12 C13 0.0(6) .
C11 C12 C13 C8 1.4(6) .
C11 C12 C13 N2 179.7(4) .
C9 C8 C13 C12 -1.1(5) .
N1 C8 C13 C12 178.5(3) .
C9 C8 C13 N2 -179.6(3) .
N1 C8 C13 N2 0.1(5) .
N2 C14 C15 C20 -4.0(6) .
N2 C14 C15 C16 -178.4(4) .
C20 C15 C16 C17 -2.5(6) .
C14 C15 C16 C17 172.2(4) .
C15 C16 C17 C18 -1.8(6) .
C16 C17 C18 C19 1.7(6) .
C17 C18 C19 O4 -176.0(3) .
C17 C18 C19 C20 2.9(6) .
O4 C19 C20 O3 -5.2(5) .
C18 C19 C20 O3 175.8(3) .
O4 C19 C20 C15 171.9(3) .
C18 C19 C20 C15 -7.1(5) .
C16 C15 C20 O3 -176.4(3) .
C14 C15 C20 O3 9.4(6) .
C16 C15 C20 C19 6.8(5) .
C14 C15 C20 C19 -167.5(4) .
C6 C7 N1 C8 -174.2(3) .
C6 C7 N1 Zn1 0.0(5) .
C9 C8 N1 C7 -25.5(6) .
C13 C8 N1 C7 154.9(3) .
C9 C8 N1 Zn1 159.5(3) .
C13 C8 N1 Zn1 -20.2(4) .
C15 C14 N2 C13 174.5(3) .
C15 C14 N2 Zn1 -5.8(6) .
C12 C13 N2 C14 21.6(6) .
C8 C13 N2 C14 -160.0(4) .
C12 C13 N2 Zn1 -158.2(3) .
C8 C13 N2 Zn1 20.2(4) .
C3 C2 O1 Tb1 -175.3(3) .
C1 C2 O1 Tb1 4.8(4) .
C2 C1 O2 Zn1 -176.0(2) .
C6 C1 O2 Zn1 1.5(5) .
C2 C1 O2 Tb1 -11.3(4) .
C6 C1 O2 Tb1 166.1(3) .
C19 C20 O3 Zn1 172.7(2) .
C15 C20 O3 Zn1 -4.1(5) .
C19 C20 O3 Tb1 10.9(4) .
C15 C20 O3 Tb1 -166.0(3) .
C18 C19 O4 Tb1 177.2(3) .
C20 C19 O4 Tb1 -1.7(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.250 0.250 248 29 ' '
2 1.000 0.250 0.750 248 29 ' '
3 0.000 0.750 0.250 248 29 ' '
4 0.500 0.750 0.750 248 29 ' '
