#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:40:59 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346021.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_4346021
loop_
_publ_author_name
'Luan, Fang'
'Liu, Tianqi'
'Yan, Pengfei'
'Zou, Xiaoyan'
'Li, Yuxin'
'Li, Guangming'
_publ_section_title
;
 Single-molecule magnet of a tetranuclear dysprosium complex disturbed by
 a salen-type ligand and chloride counterions.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3485
_journal_page_last               3490
_journal_paper_doi               10.1021/acs.inorgchem.5b00061
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
' C88 H96 Cl2 N8 O18 Tb4, 4(C H2 Cl2), C O, 4(C H4 O), 2(Cl)  '
_chemical_formula_sum            'C97 H120 Cl12 N8 O23 Tb4'
_chemical_formula_weight         2827.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.1830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.8721(4)
_cell_length_b                   16.5942(4)
_cell_length_c                   24.4103(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5530.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.617
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9724
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0514
_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)+(0.0583P)²+71.0125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                7674
_reflns_number_total             9724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00061_si_002.cif
_cod_data_source_block           lf2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        ' C97 H120 Cl12 N8 O23 Tb4  '
_cod_database_code               4346021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5529(6) 0.0250(5) 0.3442(4) 0.0192(17) Uani 1 1 d .
C2 C 0.4860(6) -0.0087(5) 0.2751(4) 0.0217(18) Uani 1 1 d .
C3 C 0.5127(7) -0.0364(6) 0.2378(5) 0.032(2) Uani 1 1 d .
H3 H 0.4675 -0.0611 0.1934 0.038 Uiso 1 1 calc R
C4 C 0.6112(8) -0.0267(7) 0.2684(5) 0.039(2) Uani 1 1 d .
H4 H 0.6314 -0.0459 0.2440 0.047 Uiso 1 1 calc R
C5 C 0.6778(6) 0.0105(6) 0.3334(5) 0.030(2) Uani 1 1 d .
H5 H 0.7415 0.0189 0.3513 0.035 Uiso 1 1 calc R
C6 C 0.6505(6) 0.0362(5) 0.3733(4) 0.0205(18) Uani 1 1 d .
C7 C 0.7208(6) 0.0818(5) 0.4390(4) 0.0228(18) Uani 1 1 d .
H7 H 0.7724 0.1055 0.4444 0.027 Uiso 1 1 calc R
C8 C 0.7891(5) 0.1538(5) 0.5459(4) 0.0222(18) Uani 1 1 d .
H8 H 0.7752 0.2053 0.5213 0.027 Uiso 1 1 calc R
C9 C 0.8965(6) 0.1340(6) 0.5863(5) 0.030(2) Uani 1 1 d .
H9A H 0.9084 0.1301 0.5529 0.035 Uiso 1 1 calc R
H9B H 0.9126 0.0826 0.6105 0.035 Uiso 1 1 calc R
C10 C 0.9608(6) 0.2005(7) 0.6414(6) 0.041(3) Uani 1 1 d .
H10A H 1.0291 0.1860 0.6692 0.049 Uiso 1 1 calc R
H10B H 0.9497 0.2503 0.6162 0.049 Uiso 1 1 calc R
C11 C 0.9403(6) 0.2144(7) 0.6914(5) 0.038(2) Uani 1 1 d .
H11A H 0.9794 0.2594 0.7228 0.045 Uiso 1 1 calc R
H11B H 0.9593 0.1670 0.7211 0.045 Uiso 1 1 calc R
C12 C 0.8312(6) 0.2323(6) 0.6500(5) 0.028(2) Uani 1 1 d .
H12A H 0.8191 0.2371 0.6834 0.034 Uiso 1 1 calc R
H12B H 0.8135 0.2829 0.6244 0.034 Uiso 1 1 calc R
C13 C 0.7699(5) 0.1648(5) 0.5976(4) 0.0214(18) Uani 1 1 d .
H13 H 0.7912 0.1151 0.6258 0.026 Uiso 1 1 calc R
C14 C 0.6229(6) 0.2329(5) 0.5547(5) 0.0235(19) Uani 1 1 d .
H14 H 0.6644 0.2736 0.5866 0.028 Uiso 1 1 calc R
C15 C 0.5171(6) 0.2468(5) 0.5095(5) 0.0224(18) Uani 1 1 d .
C16 C 0.4897(7) 0.3195(6) 0.5230(5) 0.030(2) Uani 1 1 d .
H16 H 0.5374 0.3513 0.5621 0.036 Uiso 1 1 calc R
C17 C 0.3928(6) 0.3436(6) 0.4788(5) 0.031(2) Uani 1 1 d .
H17 H 0.3744 0.3895 0.4894 0.038 Uiso 1 1 calc R
C18 C 0.3233(6) 0.2981(5) 0.4182(5) 0.026(2) Uani 1 1 d .
H18 H 0.2587 0.3159 0.3868 0.032 Uiso 1 1 calc R
C19 C 0.3473(5) 0.2280(5) 0.4037(4) 0.0179(17) Uani 1 1 d .
C20 C 0.4444(5) 0.1985(5) 0.4508(4) 0.0159(16) Uani 1 1 d .
C21 C 0.1848(5) 0.2125(6) 0.2942(5) 0.028(2) Uani 1 1 d .
H21A H 0.1597 0.2200 0.3187 0.042 Uiso 1 1 calc R
H21B H 0.1437 0.1753 0.2553 0.042 Uiso 1 1 calc R
H21C H 0.1856 0.2633 0.2758 0.042 Uiso 1 1 calc R
C22 C 0.3157(6) -0.0396(6) 0.1778(4) 0.028(2) Uani 1 1 d .
H22A H 0.3178 -0.0103 0.1449 0.042 Uiso 1 1 calc R
H22B H 0.2522 -0.0336 0.1641 0.042 Uiso 1 1 calc R
H22C H 0.3282 -0.0956 0.1767 0.042 Uiso 1 1 calc R
C23 C 0.2128(6) 0.1514(5) 0.1856(4) 0.0192(17) Uani 1 1 d .
C24 C 0.2944(6) 0.2025(5) 0.2161(4) 0.0228(18) Uani 1 1 d .
C25 C 0.2870(7) 0.2726(6) 0.1848(5) 0.030(2) Uani 1 1 d .
H25 H 0.3422 0.3047 0.2060 0.036 Uiso 1 1 calc R
C26 C 0.1960(6) 0.2975(6) 0.1200(5) 0.030(2) Uani 1 1 d .
H26 H 0.1913 0.3458 0.0986 0.036 Uiso 1 1 calc R
C27 C 0.1156(7) 0.2508(6) 0.0891(5) 0.030(2) Uani 1 1 d .
H27 H 0.0558 0.2675 0.0466 0.036 Uiso 1 1 calc R
C28 C 0.1215(6) 0.1776(5) 0.1203(4) 0.0223(18) Uani 1 1 d .
C29 C 0.0348(6) 0.1313(5) 0.0891(4) 0.0226(18) Uani 1 1 d .
H29 H -0.0245 0.1512 0.0482 0.027 Uiso 1 1 calc R
C30 C -0.0553(6) 0.0160(5) 0.0845(4) 0.0214(18) Uani 1 1 d .
H30 H -0.1082 0.0531 0.0694 0.026 Uiso 1 1 calc R
C31 C -0.0863(6) -0.0325(6) 0.0192(5) 0.028(2) Uani 1 1 d .
H31A H -0.1033 0.0039 -0.0184 0.033 Uiso 1 1 calc R
H31B H -0.0323 -0.0661 0.0326 0.033 Uiso 1 1 calc R
C32 C -0.1746(7) -0.0855(6) -0.0082(5) 0.031(2) Uani 1 1 d .
H32A H -0.2298 -0.0516 -0.0246 0.037 Uiso 1 1 calc R
H32B H -0.1930 -0.1172 -0.0487 0.037 Uiso 1 1 calc R
C33 C -0.1512(7) -0.1412(6) 0.0500(5) 0.031(2) Uani 1 1 d .
H33A H -0.0986 -0.1773 0.0646 0.038 Uiso 1 1 calc R
H33B H -0.2083 -0.1734 0.0319 0.038 Uiso 1 1 calc R
C34 C -0.1207(6) -0.0922(6) 0.1145(5) 0.029(2) Uani 1 1 d .
H34A H -0.1047 -0.1287 0.1518 0.034 Uiso 1 1 calc R
H34B H -0.1753 -0.0590 0.1005 0.034 Uiso 1 1 calc R
C35 C -0.0324(6) -0.0383(5) 0.1444(4) 0.0235(19) Uani 1 1 d .
H35 H 0.0247 -0.0720 0.1629 0.028 Uiso 1 1 calc R
C36 C 0.0783(6) 0.0107(5) 0.2621(4) 0.0199(17) Uani 1 1 d .
H36 H 0.1237 -0.0212 0.2652 0.024 Uiso 1 1 calc R
C37 C 0.1102(6) 0.0563(5) 0.3250(4) 0.0208(18) Uani 1 1 d .
C38 C 0.0429(6) 0.0984(5) 0.3254(5) 0.0248(19) Uani 1 1 d .
H38 H -0.0230 0.0983 0.2845 0.030 Uiso 1 1 calc R
C39 C 0.0721(6) 0.1404(6) 0.3854(5) 0.030(2) Uani 1 1 d .
H39 H 0.0262 0.1686 0.3843 0.036 Uiso 1 1 calc R
C40 C 0.1705(6) 0.1402(5) 0.4476(5) 0.0246(19) Uani 1 1 d .
H40 H 0.1908 0.1678 0.4883 0.030 Uiso 1 1 calc R
C41 C 0.2370(5) 0.0983(5) 0.4473(4) 0.0181(17) Uani 1 1 d .
C42 C 0.2100(5) 0.0579(5) 0.3863(4) 0.0148(16) Uani 1 1 d .
C43 C 0.3763(6) 0.1479(6) 0.5642(4) 0.028(2) Uani 1 1 d .
H43A H 0.3625 0.2017 0.5453 0.041 Uiso 1 1 calc R
H43B H 0.4459 0.1405 0.5995 0.041 Uiso 1 1 calc R
H43C H 0.3473 0.1396 0.5859 0.041 Uiso 1 1 calc R
C44 C 0.4638(6) 0.2261(6) 0.3202(5) 0.030(2) Uani 1 1 d .
H44A H 0.4818 0.2382 0.2916 0.045 Uiso 1 1 calc R
H44B H 0.5176 0.2000 0.3637 0.045 Uiso 1 1 calc R
H44C H 0.4479 0.2751 0.3315 0.045 Uiso 1 1 calc R
C45 C 0.2262(9) 0.5211(9) 0.3139(7) 0.066(4) Uani 1 1 d .
H45A H 0.1744 0.5325 0.3155 0.079 Uiso 1 1 calc R
H45B H 0.2845 0.5065 0.3619 0.079 Uiso 1 1 calc R
C46 C 0.5392(12) 0.1614(11) 0.2031(9) 0.097(5) Uani 1 1 d .
H46A H 0.5645 0.1426 0.2499 0.116 Uiso 1 1 calc R
H46B H 0.5597 0.1231 0.1850 0.116 Uiso 1 1 calc R
C48 C 0.5429(13) 0.4566(9) 0.4431(8) 0.083(5) Uani 1 1 d .
H48A H 0.4978 0.4762 0.4489 0.125 Uiso 1 1 calc R
H48B H 0.5205 0.4056 0.4189 0.125 Uiso 1 1 calc R
H48C H 0.5468 0.4944 0.4153 0.125 Uiso 1 1 calc R
C49 C 0.8531(15) 0.2700(14) 0.3882(10) 0.130(8) Uani 1 1 d .
H49A H 0.8285 0.3238 0.3718 0.194 Uiso 1 1 calc R
H49B H 0.8079 0.2323 0.3510 0.194 Uiso 1 1 calc R
H49C H 0.9155 0.2652 0.3999 0.194 Uiso 1 1 calc R
Cl1 Cl 0.27007(17) -0.09937(15) 0.28144(12) 0.0361(6) Uani 1 1 d .
Cl2 Cl 0.2494(3) 0.6061(2) 0.2862(2) 0.0770(11) Uani 1 1 d .
Cl3 Cl 0.1910(4) 0.4398(3) 0.2546(3) 0.1059(16) Uani 1 1 d .
Cl4 Cl 0.5910(4) 0.2516(3) 0.2134(3) 0.132(2) Uani 1 1 d .
Cl5 Cl 0.4134(3) 0.1608(3) 0.1467(2) 0.0832(11) Uani 1 1 d .
Cl6 Cl 0.7337(4) 0.3517(2) 0.4617(2) 0.0920(14) Uani 1 1 d .
N1 N 0.7190(4) 0.0925(4) 0.4899(3) 0.0192(15) Uani 1 1 d .
N2 N 0.6623(5) 0.1699(4) 0.5538(3) 0.0193(15) Uani 1 1 d .
N3 N 0.0344(5) 0.0634(4) 0.1147(4) 0.0211(15) Uani 1 1 d .
N4 N -0.0107(5) 0.0129(5) 0.2022(3) 0.0226(16) Uani 1 1 d .
O1 O 0.5198(4) 0.0445(3) 0.3779(3) 0.0189(12) Uani 1 1 d .
O2 O 0.3898(4) -0.0081(4) 0.2498(3) 0.0244(13) Uani 1 1 d .
O3 O 0.4630(3) 0.1284(3) 0.4348(3) 0.0147(11) Uani 1 1 d .
O4 O 0.2834(4) 0.1806(3) 0.3438(3) 0.0188(12) Uani 1 1 d .
O5 O 0.2205(4) 0.0849(3) 0.2182(3) 0.0200(12) Uani 1 1 d .
O6 O 0.3794(4) 0.1730(4) 0.2804(3) 0.0234(13) Uani 1 1 d .
O7 O 0.2806(4) 0.0216(3) 0.3901(3) 0.0169(12) Uani 1 1 d .
O8 O 0.3361(4) 0.0909(3) 0.5069(3) 0.0183(12) Uani 1 1 d .
O9 O 0.4537(4) -0.0401(3) 0.4340(3) 0.0157(11) Uani 1 1 d .
O11 O 0.8638(7) 0.2537(8) 0.4494(6) 0.103(4) Uani 1 1 d .
H55 H 0.8117 0.2606 0.4409 0.154 Uiso 1 1 d R
O12 O 0.6347(9) 0.4474(6) 0.5099(6) 0.091(3) Uani 1 1 d .
H57 H 0.6694 0.4197 0.5063 0.137 Uiso 1 1 d R
Tb1 Tb 0.59726(2) 0.03855(2) 0.498605(18) 0.01243(12) Uani 1 1 d .
Tb2 Tb 0.35407(2) 0.04738(2) 0.332440(19) 0.01458(12) Uani 1 1 d .
O50 O -0.0499(8) 0.4112(7) -0.0456(6) 0.022(2) Uani 0.50 1 d PDU
C50 C -0.010(2) 0.4851(13) -0.0360(15) 0.073(6) Uani 0.50 1 d PDU
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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C6 123.8(7) . .
O1 C1 C2 117.7(7) . .
C6 C1 C2 118.4(7) . .
C3 C2 O2 124.8(8) . .
C3 C2 C1 123.0(8) . .
O2 C2 C1 112.1(7) . .
C2 C3 C4 117.9(9) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 121.3(8) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 120.4(8) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 118.7(8) . .
C1 C6 C7 122.2(7) . .
C5 C6 C7 118.7(7) . .
N1 C7 C6 126.7(7) . .
N1 C7 H7 116.6 . .
C6 C7 H7 116.6 . .
N1 C8 C13 109.6(6) . .
N1 C8 C9 113.8(7) . .
C13 C8 C9 110.7(7) . .
N1 C8 H8 107.5 . .
C13 C8 H8 107.5 . .
C9 C8 H8 107.5 . .
C8 C9 C10 109.3(8) . .
C8 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
C8 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
C11 C10 C9 112.7(8) . .
C11 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
C11 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C10 C11 C12 111.5(8) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 109.4(8) . .
C13 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
C13 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
N2 C13 C12 117.6(7) . .
N2 C13 C8 106.9(6) . .
C12 C13 C8 111.4(7) . .
N2 C13 H13 106.8 . .
C12 C13 H13 106.8 . .
C8 C13 H13 106.8 . .
N2 C14 C15 125.2(8) . .
N2 C14 H14 117.4 . .
C15 C14 H14 117.4 . .
C20 C15 C16 119.4(7) . .
C20 C15 C14 124.8(7) . .
C16 C15 C14 115.4(8) . .
C17 C16 C15 120.7(8) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 119.0(8) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 121.6(8) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 O4 125.2(7) . .
C18 C19 C20 120.8(8) . .
O4 C19 C20 114.0(7) . .
O3 C20 C15 123.6(7) . .
O3 C20 C19 118.1(7) . .
C15 C20 C19 118.2(7) . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O2 C22 H22A 109.5 . .
O2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 121.0(7) . .
O5 C23 C28 121.9(7) . .
C24 C23 C28 117.0(7) . .
C25 C24 O6 125.4(8) . .
C25 C24 C23 121.8(8) . .
O6 C24 C23 112.8(7) . .
C24 C25 C26 120.4(8) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.8(8) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C28 120.8(8) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C27 C28 C23 120.1(8) . .
C27 C28 C29 120.1(8) . .
C23 C28 C29 119.7(8) . .
N3 C29 C28 123.6(8) . .
N3 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
N3 C30 C35 107.4(6) . .
N3 C30 C31 110.2(7) . .
C35 C30 C31 112.1(7) . .
N3 C30 H30 109.0 . .
C35 C30 H30 109.0 . .
C31 C30 H30 109.0 . .
C32 C31 C30 109.7(7) . .
C32 C31 H31A 109.7 . .
C30 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C30 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C33 C32 C31 110.9(7) . .
C33 C32 H32A 109.5 . .
C31 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 108.0 . .
C32 C33 C34 110.1(8) . .
C32 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
C32 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.2 . .
C33 C34 C35 111.9(7) . .
C33 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
N4 C35 C34 110.3(7) . .
N4 C35 C30 108.6(7) . .
C34 C35 C30 109.4(7) . .
N4 C35 H35 109.5 . .
C34 C35 H35 109.5 . .
C30 C35 H35 109.5 . .
N4 C36 C37 122.4(8) . .
N4 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C38 C37 C42 119.4(8) . .
C38 C37 C36 120.9(7) . .
C42 C37 C36 119.7(7) . .
C39 C38 C37 121.4(8) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C38 C39 C40 120.0(8) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 118.7(8) . .
C41 C40 H40 120.7 . .
C39 C40 H40 120.7 . .
C40 C41 O8 123.9(7) . .
C40 C41 C42 122.5(7) . .
O8 C41 C42 113.6(7) . .
O7 C42 C41 118.4(7) . .
O7 C42 C37 123.5(7) . .
C41 C42 C37 118.0(7) . .
O8 C43 H43A 109.5 . .
O8 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O8 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O6 C44 H44A 109.5 . .
O6 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O6 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Cl2 C45 Cl3 110.5(7) . .
Cl2 C45 H45A 109.5 . .
Cl3 C45 H45A 109.5 . .
Cl2 C45 H45B 109.5 . .
Cl3 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
Cl4 C46 Cl5 115.6(10) . .
Cl4 C46 H46A 108.4 . .
Cl5 C46 H46A 108.4 . .
Cl4 C46 H46B 108.4 . .
Cl5 C46 H46B 108.4 . .
H46A C46 H46B 107.4 . .
O12 C48 H48A 109.5 . .
O12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O11 C49 H49A 109.5 . .
O11 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O11 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C7 N1 C8 116.8(7) . .
C7 N1 Tb1 127.3(5) . .
C8 N1 Tb1 115.3(5) . .
C14 N2 C13 120.7(7) . .
C14 N2 Tb1 132.7(5) . .
C13 N2 Tb1 106.4(5) . .
C29 N3 C30 124.2(7) . .
C36 N4 C35 116.1(7) . .
C1 O1 Tb1 129.8(5) . .
C1 O1 Tb2 129.0(5) . .
Tb1 O1 Tb2 97.76(18) . .
C2 O2 C22 115.5(6) . .
C2 O2 Tb2 119.8(5) . .
C22 O2 Tb2 124.6(5) . .
C20 O3 Tb2 127.9(4) . .
C20 O3 Tb1 134.1(4) . .
Tb2 O3 Tb1 97.57(19) . .
C19 O4 C21 114.0(6) . .
C19 O4 Tb2 117.5(4) . .
C21 O4 Tb2 128.5(5) . .
C23 O5 Tb2 125.7(5) . .
C24 O6 C44 116.6(6) . .
C24 O6 Tb2 115.0(5) . .
C44 O6 Tb2 126.0(5) . .
C42 O7 Tb1 113.5(4) . 3_656
C42 O7 Tb2 133.9(4) . .
Tb1 O7 Tb2 106.90(19) 3_656 .
C41 O8 C43 117.2(6) . .
C41 O8 Tb1 110.4(4) . 3_656
C43 O8 Tb1 131.4(5) . 3_656
Tb1 O9 Tb1 105.8(2) 3_656 .
Tb1 O9 Tb2 110.8(2) 3_656 .
Tb1 O9 Tb2 96.78(19) . .
C49 O11 H55 110.5 . .
C48 O12 H57 109.7 . .
O1 Tb1 O9 135.35(17) . 3_656
O1 Tb1 O7 147.16(19) . 3_656
O9 Tb1 O7 71.52(18) 3_656 3_656
O1 Tb1 O9 70.91(18) . .
O9 Tb1 O9 74.2(2) 3_656 .
O7 Tb1 O9 109.72(18) 3_656 .
O1 Tb1 O3 67.34(18) . .
O9 Tb1 O3 76.45(18) 3_656 .
O7 Tb1 O3 145.37(18) 3_656 .
O9 Tb1 O3 72.81(18) . .
O1 Tb1 N2 110.3(2) . .
O9 Tb1 N2 82.2(2) 3_656 .
O7 Tb1 N2 89.1(2) 3_656 .
O9 Tb1 N2 142.5(2) . .
O3 Tb1 N2 73.65(19) . .
O1 Tb1 N1 73.3(2) . .
O9 Tb1 N1 144.7(2) 3_656 .
O7 Tb1 N1 92.33(19) 3_656 .
O9 Tb1 N1 141.0(2) . .
O3 Tb1 N1 106.8(2) . .
N2 Tb1 N1 65.9(2) . .
O1 Tb1 O8 83.26(18) . 3_656
O9 Tb1 O8 117.55(18) 3_656 3_656
O7 Tb1 O8 65.00(17) 3_656 3_656
O9 Tb1 O8 80.71(17) . 3_656
O3 Tb1 O8 145.34(17) . 3_656
N2 Tb1 O8 136.61(19) . 3_656
N1 Tb1 O8 80.3(2) . 3_656
O1 Tb1 Tb2 42.06(12) . .
O9 Tb1 Tb2 93.31(12) 3_656 .
O7 Tb1 Tb2 151.62(13) 3_656 .
O9 Tb1 Tb2 42.00(13) . .
O3 Tb1 Tb2 41.18(12) . .
N2 Tb1 Tb2 113.07(15) . .
N1 Tb1 Tb2 112.42(15) . .
O8 Tb1 Tb2 104.36(11) 3_656 .
O1 Tb1 Tb1 103.79(13) . 3_656
O9 Tb1 Tb1 37.24(12) 3_656 3_656
O7 Tb1 Tb1 90.82(13) 3_656 3_656
O9 Tb1 Tb1 36.91(12) . 3_656
O3 Tb1 Tb1 70.60(13) . 3_656
N2 Tb1 Tb1 114.45(16) . 3_656
N1 Tb1 Tb1 176.83(15) . 3_656
O8 Tb1 Tb1 100.79(12) 3_656 3_656
Tb2 Tb1 Tb1 64.447(11) . 3_656
O1 Tb1 Tb2 155.01(14) . 3_656
O9 Tb1 Tb2 35.07(13) 3_656 3_656
O7 Tb1 Tb2 37.95(13) 3_656 3_656
O9 Tb1 Tb2 84.76(12) . 3_656
O3 Tb1 Tb2 111.52(12) . 3_656
N2 Tb1 Tb2 92.34(16) . 3_656
N1 Tb1 Tb2 127.77(15) . 3_656
O8 Tb1 Tb2 87.35(12) 3_656 3_656
Tb2 Tb1 Tb2 119.804(11) . 3_656
Tb1 Tb1 Tb2 55.356(10) 3_656 3_656
O5 Tb2 O3 129.24(19) . .
O5 Tb2 O9 156.66(19) . .
O3 Tb2 O9 72.21(18) . .
O5 Tb2 O1 124.92(18) . .
O3 Tb2 O1 65.98(17) . .
O9 Tb2 O1 68.79(18) . .
O5 Tb2 O7 102.54(18) . .
O3 Tb2 O7 82.87(17) . .
O9 Tb2 O7 67.89(17) . .
O1 Tb2 O7 132.45(17) . .
O5 Tb2 O6 64.29(18) . .
O3 Tb2 O6 77.18(18) . .
O9 Tb2 O6 137.47(17) . .
O1 Tb2 O6 72.13(18) . .
O7 Tb2 O6 136.32(18) . .
O5 Tb2 O2 75.05(18) . .
O3 Tb2 O2 124.49(17) . .
O9 Tb2 O2 101.21(18) . .
O1 Tb2 O2 60.80(17) . .
O7 Tb2 O2 147.31(18) . .
O6 Tb2 O2 72.91(19) . .
O5 Tb2 O4 73.01(18) . .
O3 Tb2 O4 62.41(16) . .
O9 Tb2 O4 118.99(17) . .
O1 Tb2 O4 119.84(17) . .
O7 Tb2 O4 68.02(17) . .
O6 Tb2 O4 68.31(18) . .
O2 Tb2 O4 137.49(18) . .
O5 Tb2 Cl1 81.49(15) . .
O3 Tb2 Cl1 146.51(14) . .
O9 Tb2 Cl1 75.62(13) . .
O1 Tb2 Cl1 110.35(14) . .
O7 Tb2 Cl1 76.60(13) . .
O6 Tb2 Cl1 135.16(13) . .
O2 Tb2 Cl1 70.78(14) . .
O4 Tb2 Cl1 129.72(12) . .
O5 Tb2 Tb1 160.99(14) . .
O3 Tb2 Tb1 41.26(12) . .
O9 Tb2 Tb1 41.21(12) . .
O1 Tb2 Tb1 40.18(12) . .
O7 Tb2 Tb1 92.88(11) . .
O6 Tb2 Tb1 96.85(11) . .
O2 Tb2 Tb1 97.87(12) . .
O4 Tb2 Tb1 103.29(11) . .
Cl1 Tb2 Tb1 113.28(5) . .
O5 Tb2 Tb1 137.05(13) . 3_656
O3 Tb2 Tb1 67.61(13) . 3_656
O9 Tb2 Tb1 34.16(12) . 3_656
O1 Tb2 Tb1 97.91(13) . 3_656
O7 Tb2 Tb1 35.14(11) . 3_656
O6 Tb2 Tb1 144.26(13) . 3_656
O2 Tb2 Tb1 132.97(13) . 3_656
O4 Tb2 Tb1 89.47(12) . 3_656
Cl1 Tb2 Tb1 80.58(5) . 3_656
Tb1 Tb2 Tb1 60.196(11) . 3_656
O50 C50 C50 101(2) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.327(9) .
C1 C6 1.407(11) .
C1 C2 1.408(11) .
C2 C3 1.352(12) .
C2 O2 1.403(10) .
C3 C4 1.410(13) .
C3 H3 0.9300 .
C4 C5 1.370(13) .
C4 H4 0.9300 .
C5 C6 1.409(12) .
C5 H5 0.9300 .
C6 C7 1.456(12) .
C7 N1 1.276(10) .
C7 H7 0.9300 .
C8 N1 1.504(10) .
C8 C13 1.516(11) .
C8 C9 1.524(10) .
C8 H8 0.9800 .
C9 C10 1.534(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.501(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.539(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.511(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N2 1.482(9) .
C13 H13 0.9800 .
C14 N2 1.269(11) .
C14 C15 1.468(11) .
C14 H14 0.9300 .
C15 C20 1.408(11) .
C15 C16 1.419(12) .
C16 C17 1.383(12) .
C16 H16 0.9300 .
C17 C18 1.388(13) .
C17 H17 0.9300 .
C18 C19 1.364(12) .
C18 H18 0.9300 .
C19 O4 1.381(10) .
C19 C20 1.414(10) .
C20 O3 1.335(9) .
C21 O4 1.448(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O2 1.454(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.316(10) .
C23 C24 1.414(12) .
C23 C28 1.427(11) .
C24 C25 1.350(12) .
C24 O6 1.390(9) .
C25 C26 1.414(12) .
C25 H25 0.9300 .
C26 C27 1.354(13) .
C26 H26 0.9300 .
C27 C28 1.401(12) .
C27 H27 0.9300 .
C28 C29 1.432(12) .
C29 N3 1.290(11) .
C29 H29 0.9300 .
C30 N3 1.485(10) .
C30 C35 1.532(12) .
C30 C31 1.534(11) .
C30 H30 0.9800 .
C31 C32 1.532(12) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.511(13) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.526(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.530(11) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4 1.470(11) .
C35 H35 0.9800 .
C36 N4 1.291(10) .
C36 C37 1.459(11) .
C36 H36 0.9300 .
C37 C38 1.397(11) .
C37 C42 1.407(11) .
C38 C39 1.385(12) .
C38 H38 0.9300 .
C39 C40 1.397(12) .
C39 H39 0.9300 .
C40 C41 1.381(11) .
C40 H40 0.9300 .
C41 O8 1.394(9) .
C41 C42 1.404(11) .
C42 O7 1.347(9) .
C43 O8 1.438(9) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O6 1.451(10) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 Cl2 1.727(14) .
C45 Cl3 1.770(16) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 Cl4 1.692(17) .
C46 Cl5 1.720(16) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C48 O12 1.387(18) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O11 1.41(2) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
Cl1 Tb2 2.706(2) .
N1 Tb1 2.486(6) .
N2 Tb1 2.428(7) .
O1 Tb1 2.313(5) .
O1 Tb2 2.401(5) .
O2 Tb2 2.643(6) .
O3 Tb2 2.359(5) .
O3 Tb1 2.363(5) .
O4 Tb2 2.648(5) .
O5 Tb2 2.296(5) .
O6 Tb2 2.627(6) .
O7 Tb1 2.343(5) 3_656
O7 Tb2 2.504(5) .
O8 Tb1 2.501(5) 3_656
O9 Tb1 2.339(5) 3_656
O9 Tb1 2.356(5) .
O9 Tb2 2.394(5) .
O11 H55 0.8201 .
O12 H57 0.8200 .
Tb1 O9 2.339(5) 3_656
Tb1 O7 2.343(5) 3_656
Tb1 O8 2.501(5) 3_656
Tb1 Tb2 3.5517(5) .
Tb1 Tb1 3.7461(7) 3_656
Tb1 Tb2 3.8948(5) 3_656
Tb2 Tb1 3.8948(5) 3_656
O50 C50 1.360(17) .
C50 C50 1.63(6) 3_565
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
O12 H57 Cl6 0.82 2.32 3.117(13) 163.5
O11 H55 Cl6 0.82 2.32 3.007(14) 141.0
