#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:52:43 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711772.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_7711772
loop_
_publ_author_name
'Filzah Ghazali, Nurul'
'Vignesh, Kuduva R.'
'Phonsri, Wasinee'
'Murray, Keith S.'
'Junk, Peter Courtney'
'Deacon, Glen B.'
'Turner, David Roger'
_publ_section_title
;
 Efficient synthetic route to heterobimetallic trinuclear complexes
 [Ln-Mn-Ln] and their single molecule magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02616C
_journal_year                    2022
_chemical_formula_moiety
'C72 H40 Cl8 Mn N8 O8 Tb2, 2(C0.75 H0.75 Cl2.25)'
_chemical_formula_sum            'C73.5 H41.5 Cl12.5 Mn N8 O8 Tb2'
_chemical_formula_weight         1980.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.43(3)
_cell_angle_beta                 109.82(3)
_cell_angle_gamma                99.23(3)
_cell_formula_units_Z            1
_cell_length_a                   12.134(2)
_cell_length_b                   12.569(3)
_cell_length_c                   13.561(3)
_cell_measurement_reflns_used    7306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1848.1(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'double silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37092
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'MX1 Beamline, Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  'not provided by XDS'
_exptl_absorpt_correction_T_min  'not provided by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+3.8548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6892
_reflns_number_total             7306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02616c2.cif
_cod_data_source_block           2Tb
_cod_original_cell_volume        1848.1(8)
_cod_original_formula_sum        'C73.50 H41.50 Cl12.50 Mn N8 O8 Tb2'
_cod_database_code               7711772
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.783
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl6A-C37 \\sim Cl6B-C37 \\sim Cl7A-C37 \\sim Cl7B-C37 \\sim Cl5-C37
 with sigma of 0.02
3. Others
 Fixed Sof: Cl5(0.75) Cl6A(0.5) Cl6B(0.25) Cl7A(0.5) Cl7B(0.25) C37(0.75)
 H37A(0.25) H37(0.5)
4.a Ternary CH refined with riding coordinates:
 C37(H37A), C37(H37)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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 0.17837(2) 0.67533(2) 0.23285(2) 0.02106(7) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.500000 0.000000 0.02192(16) Uani 1 2 d S T P . .
Cl1 Cl -0.27176(10) 0.32502(10) 0.36992(10) 0.0410(2) Uani 1 1 d . . . . .
Cl2 Cl -0.18123(10) 1.05719(9) 0.01147(9) 0.0399(2) Uani 1 1 d . . . . .
Cl3 Cl 0.75306(9) 0.68289(9) 0.65743(8) 0.0343(2) Uani 1 1 d . . . . .
Cl4 Cl 0.56176(15) 0.74602(16) -0.08269(13) 0.0765(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7651(2) 0.7964(2) 0.2107(2) 0.0770(6) Uani 0.75 1 d D . . A .
Cl6A Cl 0.6758(7) 0.8184(5) 0.3797(7) 0.0613(15) Uani 0.5 1 d D . . A 1
Cl6B Cl 0.6636(11) 0.8565(9) 0.3864(11) 0.054(3) Uani 0.25 1 d D . . A 2
Cl7A Cl 0.7922(2) 1.0261(2) 0.3425(2) 0.0497(6) Uani 0.5 1 d D . . A 1
Cl7B Cl 0.8968(8) 0.9424(15) 0.4108(10) 0.157(7) Uani 0.25 1 d D . . A 2
O1 O 0.0593(2) 0.4909(2) 0.1700(2) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.0107(3) 0.6661(2) 0.0810(2) 0.0295(6) Uani 1 1 d . . . . .
O3 O 0.3040(2) 0.7891(2) 0.3999(2) 0.0262(5) Uani 1 1 d . . . . .
O4 O 0.1957(2) 0.5683(2) 0.0767(2) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.0441(3) 0.6336(3) 0.3369(3) 0.0283(7) Uani 1 1 d . . . . .
N2 N 0.1045(3) 0.8548(3) 0.2409(3) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.3645(3) 0.6069(3) 0.3139(2) 0.0248(6) Uani 1 1 d . . . . .
N4 N 0.3215(3) 0.7831(3) 0.1664(3) 0.0269(7) Uani 1 1 d . . . . .
C1 C 0.0377(4) 0.7043(4) 0.4193(3) 0.0336(9) Uani 1 1 d . . . . .
H1 H 0.086075 0.776967 0.443035 0.040 Uiso 1 1 calc R . . . .
C2 C -0.0388(4) 0.6755(4) 0.4735(4) 0.0380(10) Uani 1 1 d . . . . .
H2 H -0.041584 0.728727 0.530482 0.046 Uiso 1 1 calc R . . . .
C3 C -0.1087(4) 0.5687(4) 0.4414(4) 0.0356(9) Uani 1 1 d . . . . .
H3 H -0.158112 0.548254 0.477453 0.043 Uiso 1 1 calc R . . . .
C4 C -0.1057(4) 0.4888(4) 0.3526(3) 0.0293(8) Uani 1 1 d . . . . .
C5 C -0.1724(4) 0.3759(4) 0.3118(4) 0.0329(9) Uani 1 1 d . . . . .
C6 C -0.1601(4) 0.3043(4) 0.2285(4) 0.0334(9) Uani 1 1 d . . . . .
H6 H -0.204246 0.229976 0.203713 0.040 Uiso 1 1 calc R . . . .
C7 C -0.0815(4) 0.3416(3) 0.1800(3) 0.0322(8) Uani 1 1 d . . . . .
H7 H -0.074374 0.291441 0.123423 0.039 Uiso 1 1 calc R . . . .
C8 C -0.0143(3) 0.4516(3) 0.2144(3) 0.0253(7) Uani 1 1 d . . . . .
C9 C -0.0265(3) 0.5258(3) 0.3029(3) 0.0258(7) Uani 1 1 d . . . . .
C10 C 0.1491(4) 0.9471(3) 0.3232(3) 0.0280(8) Uani 1 1 d . . . . .
H10 H 0.209252 0.946733 0.387540 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1088(4) 1.0455(3) 0.3169(3) 0.0330(9) Uani 1 1 d . . . . .
H11 H 0.141533 1.108281 0.376703 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0219(4) 1.0486(3) 0.2233(3) 0.0315(8) Uani 1 1 d . . . . .
H12 H -0.003694 1.113946 0.218374 0.038 Uiso 1 1 calc R . . . .
C13 C -0.0296(3) 0.9519(3) 0.1334(3) 0.0267(8) Uani 1 1 d . . . . .
C14 C -0.1204(4) 0.9430(3) 0.0312(3) 0.0282(8) Uani 1 1 d . . . . .
C15 C -0.1618(4) 0.8469(3) -0.0512(3) 0.0290(8) Uani 1 1 d . . . . .
H15 H -0.219490 0.844370 -0.118091 0.035 Uiso 1 1 calc R . . . .
C16 C -0.1189(4) 0.7516(3) -0.0370(3) 0.0284(8) Uani 1 1 d . . . . .
H16 H -0.149190 0.686492 -0.094250 0.034 Uiso 1 1 calc R . . . .
C17 C -0.0322(3) 0.7533(3) 0.0610(3) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.0153(3) 0.8557(3) 0.1471(3) 0.0233(7) Uani 1 1 d . . . . .
C19 C 0.3939(4) 0.5184(3) 0.2688(3) 0.0288(8) Uani 1 1 d . . . . .
H19 H 0.343293 0.476410 0.198449 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4981(4) 0.4848(3) 0.3223(3) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.515597 0.421691 0.288057 0.036 Uiso 1 1 calc R . . . .
C21 C 0.5736(4) 0.5465(3) 0.4256(3) 0.0278(8) Uani 1 1 d . . . . .
H21 H 0.642011 0.524343 0.462606 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5478(3) 0.6434(3) 0.4761(3) 0.0252(7) Uani 1 1 d . . . . .
C23 C 0.6203(3) 0.7152(3) 0.5809(3) 0.0278(8) Uani 1 1 d . . . . .
C24 C 0.5873(4) 0.8081(3) 0.6229(3) 0.0304(8) Uani 1 1 d . . . . .
H24 H 0.635809 0.853733 0.692398 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4809(4) 0.8352(3) 0.5622(3) 0.0279(8) Uani 1 1 d . . . . .
H25 H 0.461587 0.899520 0.591759 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4041(3) 0.7674(3) 0.4589(3) 0.0239(7) Uani 1 1 d . . . . .
C27 C 0.4394(3) 0.6711(3) 0.4163(3) 0.0228(7) Uani 1 1 d . . . . .
C28 C 0.3818(4) 0.8901(4) 0.2099(3) 0.0333(9) Uani 1 1 d . . . . .
H28 H 0.367608 0.932036 0.267044 0.040 Uiso 1 1 calc R . . . .
C29 C 0.4653(4) 0.9423(4) 0.1738(4) 0.0399(10) Uani 1 1 d . . . . .
H29 H 0.502991 1.018172 0.204521 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4913(5) 0.8815(4) 0.0931(4) 0.0439(11) Uani 1 1 d . . . . .
H30 H 0.547433 0.915261 0.069004 0.053 Uiso 1 1 calc R . . . .
C31 C 0.4318(4) 0.7661(4) 0.0462(3) 0.0373(10) Uani 1 1 d . . . . .
C32 C 0.4531(4) 0.6926(5) -0.0358(4) 0.0450(11) Uani 1 1 d . . . . .
C33 C 0.3917(4) 0.5823(4) -0.0758(4) 0.0425(11) Uani 1 1 d . . . . .
H33 H 0.407896 0.535704 -0.128876 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3049(4) 0.5382(4) -0.0386(3) 0.0340(9) Uani 1 1 d . . . . .
H34 H 0.264966 0.462685 -0.066902 0.041 Uiso 1 1 calc R . . . .
C35 C 0.2774(3) 0.6052(3) 0.0400(3) 0.0262(8) Uani 1 1 d . . . . .
C36 C 0.3450(4) 0.7204(3) 0.0846(3) 0.0273(8) Uani 1 1 d . . . . .
C37 C 0.7695(10) 0.8807(7) 0.3279(7) 0.086(3) Uani 0.75 1 d D . . . .
H37A H 0.745940 0.943233 0.300011 0.103 Uiso 0.25 1 calc R . . A 2
H37 H 0.847996 0.878267 0.379295 0.103 Uiso 0.5 1 calc R . . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 0.1488 0.1603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3478 0.7328 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.0774 4.1804 '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
O1 Tb1 Mn1 42.58(7) . . ?
O1 Tb1 O4 66.52(10) . . ?
O1 Tb1 N1 66.12(10) . . ?
O1 Tb1 N2 127.12(10) . . ?
O1 Tb1 N3 90.14(10) . . ?
O1 Tb1 N4 132.79(10) . . ?
O2 Tb1 Mn1 40.50(7) . . ?
O2 Tb1 O1 72.70(10) . . ?
O2 Tb1 O4 71.50(10) . . ?
O2 Tb1 N1 90.75(11) . . ?
O2 Tb1 N2 65.79(10) . . ?
O2 Tb1 N3 148.48(10) . . ?
O2 Tb1 N4 92.30(11) . . ?
O3 Tb1 Mn1 176.59(7) . . ?
O3 Tb1 O1 134.19(10) . . ?
O3 Tb1 O2 142.29(10) . . ?
O3 Tb1 O4 137.69(10) . . ?
O3 Tb1 N1 81.86(11) . . ?
O3 Tb1 N2 76.59(10) . . ?
O3 Tb1 N3 67.79(10) . . ?
O3 Tb1 N4 84.12(11) . . ?
O4 Tb1 Mn1 42.16(7) . . ?
O4 Tb1 N1 132.45(10) . . ?
O4 Tb1 N2 124.23(10) . . ?
O4 Tb1 N3 77.48(10) . . ?
O4 Tb1 N4 66.27(10) . . ?
N1 Tb1 Mn1 96.59(8) . . ?
N1 Tb1 N2 82.81(11) . . ?
N2 Tb1 Mn1 106.28(8) . . ?
N3 Tb1 Mn1 109.93(8) . . ?
N3 Tb1 N1 106.53(11) . . ?
N3 Tb1 N2 141.02(10) . . ?
N3 Tb1 N4 80.04(10) . . ?
N4 Tb1 Mn1 98.07(8) . . ?
N4 Tb1 N1 160.72(11) . . ?
N4 Tb1 N2 81.12(10) . . ?
Tb1 Mn1 Tb1 180.0 2_565 . ?
O1 Mn1 Tb1 46.06(7) . . ?
O1 Mn1 Tb1 133.94(7) 2_565 . ?
O1 Mn1 Tb1 46.06(7) 2_565 2_565 ?
O1 Mn1 Tb1 133.94(7) . 2_565 ?
O1 Mn1 O1 180.0 2_565 . ?
O2 Mn1 Tb1 45.33(7) 2_565 2_565 ?
O2 Mn1 Tb1 45.33(7) . . ?
O2 Mn1 Tb1 134.67(7) . 2_565 ?
O2 Mn1 Tb1 134.67(7) 2_565 . ?
O2 Mn1 O1 79.52(10) . . ?
O2 Mn1 O1 100.48(10) 2_565 . ?
O2 Mn1 O1 100.48(10) . 2_565 ?
O2 Mn1 O1 79.52(10) 2_565 2_565 ?
O2 Mn1 O2 180.0 2_565 . ?
O2 Mn1 O4 79.01(11) . . ?
O2 Mn1 O4 100.99(11) . 2_565 ?
O2 Mn1 O4 100.99(11) 2_565 . ?
O2 Mn1 O4 79.01(11) 2_565 2_565 ?
O4 Mn1 Tb1 46.63(7) 2_565 2_565 ?
O4 Mn1 Tb1 133.36(7) . 2_565 ?
O4 Mn1 Tb1 133.37(7) 2_565 . ?
O4 Mn1 Tb1 46.63(7) . . ?
O4 Mn1 O1 72.14(10) . . ?
O4 Mn1 O1 107.86(10) 2_565 . ?
O4 Mn1 O1 107.86(10) . 2_565 ?
O4 Mn1 O1 72.14(10) 2_565 2_565 ?
O4 Mn1 O4 180.0 . 2_565 ?
Mn1 O1 Tb1 91.35(10) . . ?
C8 O1 Tb1 123.4(2) . . ?
C8 O1 Mn1 124.1(2) . . ?
Mn1 O2 Tb1 94.17(11) . . ?
C17 O2 Tb1 124.3(2) . . ?
C17 O2 Mn1 140.2(2) . . ?
C26 O3 Tb1 122.7(2) . . ?
Mn1 O4 Tb1 91.20(10) . . ?
C35 O4 Tb1 122.0(2) . . ?
C35 O4 Mn1 133.1(2) . . ?
C1 N1 Tb1 126.2(3) . . ?
C1 N1 C9 118.2(4) . . ?
C9 N1 Tb1 115.6(2) . . ?
C10 N2 Tb1 126.6(3) . . ?
C10 N2 C18 118.3(3) . . ?
C18 N2 Tb1 114.9(2) . . ?
C19 N3 Tb1 127.2(3) . . ?
C19 N3 C27 119.2(3) . . ?
C27 N3 Tb1 113.6(2) . . ?
C28 N4 Tb1 125.9(3) . . ?
C28 N4 C36 118.6(4) . . ?
C36 N4 Tb1 115.2(3) . . ?
N1 C1 C2 123.3(4) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 119.8(4) . . ?
C5 C4 C3 125.6(4) . . ?
C5 C4 C9 117.6(4) . . ?
C9 C4 C3 116.8(4) . . ?
C4 C5 Cl1 119.8(3) . . ?
C6 C5 Cl1 118.9(3) . . ?
C6 C5 C4 121.3(4) . . ?
C5 C6 C7 120.6(4) . . ?
C8 C7 C6 121.5(4) . . ?
O1 C8 C7 123.6(4) . . ?
O1 C8 C9 118.9(3) . . ?
C7 C8 C9 117.5(4) . . ?
N1 C9 C4 122.6(4) . . ?
N1 C9 C8 115.9(3) . . ?
C4 C9 C8 121.4(4) . . ?
N2 C10 C11 122.5(4) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C13 119.8(4) . . ?
C12 C13 C14 126.0(4) . . ?
C12 C13 C18 116.7(4) . . ?
C14 C13 C18 117.3(4) . . ?
C13 C14 Cl2 119.2(3) . . ?
C15 C14 Cl2 119.4(3) . . ?
C15 C14 C13 121.5(4) . . ?
C14 C15 C16 121.1(4) . . ?
C17 C16 C15 120.7(4) . . ?
O2 C17 C16 124.0(3) . . ?
O2 C17 C18 117.4(3) . . ?
C16 C17 C18 118.5(3) . . ?
N2 C18 C13 122.7(3) . . ?
N2 C18 C17 116.5(3) . . ?
C13 C18 C17 120.8(3) . . ?
N3 C19 C20 123.0(4) . . ?
C21 C20 C19 119.0(4) . . ?
C20 C21 C22 120.2(4) . . ?
C21 C22 C23 125.3(4) . . ?
C21 C22 C27 117.2(3) . . ?
C23 C22 C27 117.4(3) . . ?
C22 C23 Cl3 118.7(3) . . ?
C24 C23 Cl3 120.4(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C25 121.0(4) . . ?
C26 C25 C24 121.3(4) . . ?
O3 C26 C25 123.3(3) . . ?
O3 C26 C27 119.6(3) . . ?
C25 C26 C27 117.1(3) . . ?
N3 C27 C22 121.4(3) . . ?
N3 C27 C26 116.3(3) . . ?
C26 C27 C22 122.3(3) . . ?
N4 C28 C29 123.0(4) . . ?
C30 C29 C28 119.6(4) . . ?
C29 C30 C31 119.4(4) . . ?
C30 C31 C32 125.1(4) . . ?
C36 C31 C30 117.5(4) . . ?
C36 C31 C32 117.4(4) . . ?
C31 C32 Cl4 118.4(4) . . ?
C33 C32 Cl4 120.6(4) . . ?
C33 C32 C31 121.0(4) . . ?
C32 C33 C34 121.3(4) . . ?
C35 C34 C33 121.2(4) . . ?
O4 C35 C34 123.6(4) . . ?
O4 C35 C36 119.0(3) . . ?
C34 C35 C36 117.4(4) . . ?
N4 C36 C31 121.8(4) . . ?
N4 C36 C35 116.5(3) . . ?
C31 C36 C35 121.7(4) . . ?
Cl5 C37 Cl6B 124.9(6) . . ?
Cl5 C37 Cl7A 118.5(4) . . ?
Cl6A C37 Cl5 112.9(5) . . ?
Cl6A C37 Cl7A 119.0(5) . . ?
Cl7B C37 Cl5 114.7(9) . . ?
Cl7B C37 Cl6B 113.8(7) . . ?
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 Mn1 3.2541(18) . ?
Tb1 O1 2.344(3) . ?
Tb1 O2 2.320(3) . ?
Tb1 O3 2.275(3) . ?
Tb1 O4 2.366(3) . ?
Tb1 N1 2.550(3) . ?
Tb1 N2 2.554(3) . ?
Tb1 N3 2.522(3) . ?
Tb1 N4 2.541(3) . ?
Mn1 O1 2.203(3) . ?
Mn1 O1 2.202(3) 2_565 ?
Mn1 O2 2.119(3) 2_565 ?
Mn1 O2 2.119(3) . ?
Mn1 O4 2.185(3) . ?
Mn1 O4 2.185(3) 2_565 ?
Cl1 C5 1.756(4) . ?
Cl2 C14 1.742(4) . ?
Cl3 C23 1.755(4) . ?
Cl4 C32 1.745(5) . ?
Cl5 C37 1.705(8) . ?
Cl6A C37 1.695(9) . ?
Cl6B C37 1.742(11) . ?
Cl7A C37 1.765(8) . ?
Cl7B C37 1.530(11) . ?
O1 C8 1.322(5) . ?
O2 C17 1.323(4) . ?
O3 C26 1.312(5) . ?
O4 C35 1.313(5) . ?
N1 C1 1.316(5) . ?
N1 C9 1.377(5) . ?
N2 C10 1.326(5) . ?
N2 C18 1.366(5) . ?
N3 C19 1.321(5) . ?
N3 C27 1.367(5) . ?
N4 C28 1.330(5) . ?
N4 C36 1.368(5) . ?
C1 C2 1.413(6) . ?
C2 C3 1.365(7) . ?
C3 C4 1.422(6) . ?
C4 C5 1.411(6) . ?
C4 C9 1.418(6) . ?
C5 C6 1.365(7) . ?
C6 C7 1.402(6) . ?
C7 C8 1.384(6) . ?
C8 C9 1.432(5) . ?
C10 C11 1.409(6) . ?
C11 C12 1.360(6) . ?
C12 C13 1.416(6) . ?
C13 C14 1.418(5) . ?
C13 C18 1.424(5) . ?
C14 C15 1.360(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.381(5) . ?
C17 C18 1.435(5) . ?
C19 C20 1.405(6) . ?
C20 C21 1.369(6) . ?
C21 C22 1.410(5) . ?
C22 C23 1.413(5) . ?
C22 C27 1.430(5) . ?
C23 C24 1.374(6) . ?
C24 C25 1.412(6) . ?
C25 C26 1.395(5) . ?
C26 C27 1.428(5) . ?
C28 C29 1.396(7) . ?
C29 C30 1.364(7) . ?
C30 C31 1.420(7) . ?
C31 C32 1.422(6) . ?
C31 C36 1.416(6) . ?
C32 C33 1.367(7) . ?
C33 C34 1.398(7) . ?
C34 C35 1.391(5) . ?
C35 C36 1.439(6) . ?
