#------------------------------------------------------------------------------
#$Date: 2023-10-25 02:02:33 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714304.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_7714304
loop_
_publ_author_name
'Kuang, Xiao-Man'
'Li, You-Hong'
'Yang, Meng'
'Dong, Wen'
'Leng, Ji-Dong'
_publ_section_title
;
 LnIII/MnII-LnIII complexes derived from salicylic azo dye ligand:
 synthesis, structures, magnetic and fluorescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02876C
_journal_year                    2023
_chemical_formula_moiety         'C54 H50 Tb2 Mn N36 O24, H12 Mn O6, 4(H2O)'
_chemical_formula_sum            'C54 H70 Mn2 N36 O34 Tb2'
_chemical_formula_weight         2195.20
_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   mixed
_audit_creation_date             2019-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                112.375(2)
_cell_angle_beta                 94.0318(19)
_cell_angle_gamma                108.238(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6539(3)
_cell_length_b                   13.7912(3)
_cell_length_c                   15.5805(4)
_cell_measurement_reflns_used    17671
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9680
_cell_measurement_theta_min      2.1780
_cell_volume                     2147.49(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  78.00   0.50    3.42    --    4.91  53.00-174.00  176
  2  ω    -67.00  20.00   0.50    3.42    --    4.91 -53.00  41.00  174
  3  ω     14.00  39.00   0.50    3.42    --    4.91 -99.00   0.00   50
  4  ω    -20.00  39.00   0.50    3.42    --    4.91 -99.00 120.00  118
  5  ω    -23.00   9.00   0.50    3.42    --   -6.94 -57.00 -60.00   64
  6  ω    -52.00 -26.00   0.50    3.42    --   -6.94 -57.00 -60.00   52
  7  ω    -81.00   4.00   0.50    3.42    --   -6.94 -37.00-120.00  170
  8  ω     -6.00  23.00   0.50    3.42    --   -6.94 -99.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295813000
_diffrn_orient_matrix_UB_12      -0.0439347000
_diffrn_orient_matrix_UB_13      0.0132515000
_diffrn_orient_matrix_UB_21      0.0286386000
_diffrn_orient_matrix_UB_22      -0.0341329000
_diffrn_orient_matrix_UB_23      -0.0298854000
_diffrn_orient_matrix_UB_31      0.0511063000
_diffrn_orient_matrix_UB_32      0.0219916000
_diffrn_orient_matrix_UB_33      0.0383831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.933
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.586
_refine_diff_density_min         -2.677
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²+2.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9028
_reflns_number_total             13599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02876c2.cif
_cod_data_source_block           Mn-Tb
_cod_original_cell_volume        2147.48(10)
_cod_original_formula_sum        'C54 H70 Tb2 Mn2 N36 O34'
_cod_database_code               7714304
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C17-O6
 1.42 with sigma of 0.01
 N13-H13
 0.96 with sigma of 0.01
 O15-H15B
 0.8 with sigma of 0.01
 O17-H17B
 0.8 with sigma of 0.01
3.a Free rotating group:
 O15(H15A), O16(H16A,H16B)
3.b Rotating group:
 O11(H11A,H11B), O17(H17A), O10(H10B,H10A), O13(H13B,H13A), O12(H12A,H12B),
 O14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C5(H5), C12(H12), C18(H18), C27(H27), C21(H21), C14(H14),
 C23(H23)
3.d Idealised Me refined as rotating group:
 C17(H17C,H17D,H17E), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.503
_oxdiff_exptl_absorpt_empirical_full_min 0.259
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 0.66692(2) 0.36819(2) 0.50461(2) 0.01606(7) Uani 1 1 d . . . . .
Mn1 Mn 1.0000 1.0000 1.0000 0.0294(2) Uani 1 2 d S T P . .
O2 O 0.7155(3) 0.4087(2) 0.66209(19) 0.0220(6) Uani 1 1 d . . . . .
O1 O 0.6463(2) 0.5440(2) 0.59283(19) 0.0197(5) Uani 1 1 d . . . . .
O5 O 0.6529(3) 0.4397(3) 0.3950(2) 0.0244(6) Uani 1 1 d . . . . .
O11 O 0.4556(3) 0.3388(2) 0.4737(2) 0.0235(6) Uani 1 1 d . . . . .
H11A H 0.4140 0.2818 0.4149 0.035 Uiso 1 1 d GR . . . .
H11B H 0.4409 0.3983 0.4688 0.035 Uiso 1 1 d GR . . . .
O8 O 0.8637(3) 0.4969(3) 0.5428(2) 0.0252(6) Uani 1 1 d . . . . .
O3 O 0.8366(3) 0.3949(2) 0.8032(2) 0.0270(6) Uani 1 1 d . . . . .
O6 O 0.6202(3) 0.5817(3) 0.3295(2) 0.0271(6) Uani 1 1 d D . . . .
O9 O 1.0164(3) 0.7056(3) 0.6411(2) 0.0308(7) Uani 1 1 d . . . . .
O4 O 0.6082(3) 0.2129(3) 0.3562(2) 0.0290(7) Uani 1 1 d . . . . .
O7 O 0.8039(3) 0.2729(3) 0.5028(2) 0.0364(8) Uani 1 1 d . . . . .
O17 O 0.8525(4) 1.0000(3) 1.0703(3) 0.0408(8) Uani 1 1 d D . . . .
H17A H 0.8037 1.0238 1.0474 0.061 Uiso 1 1 d GR . . . .
O10 O 0.5543(3) 0.2079(3) 0.5261(2) 0.0373(8) Uani 1 1 d . . . . .
H10B H 0.5730 0.2194 0.5855 0.056 Uiso 1 1 d GR . . . .
H10A H 0.5775 0.1519 0.4956 0.056 Uiso 1 1 d GR . . . .
N6 N 0.9816(3) 0.8066(3) 0.9765(2) 0.0215(7) Uani 1 1 d . . . . .
N11 N 0.3426(3) 0.3290(3) 0.0064(2) 0.0258(8) Uani 1 1 d . . . . .
N12 N 0.3638(3) 0.2593(3) 0.0329(3) 0.0263(8) Uani 1 1 d . . . . .
N13 N 1.3332(3) 0.5730(4) 0.9904(3) 0.0276(8) Uani 1 1 d D . . . .
N5 N 1.0443(3) 0.7987(3) 1.0422(2) 0.0225(7) Uani 1 1 d . . . . .
N18 N 1.2097(3) 0.5698(3) 0.8390(2) 0.0247(7) Uani 1 1 d . . . . .
N7 N 0.2044(3) 0.1638(3) -0.1379(3) 0.0295(8) Uani 1 1 d . . . . .
N1 N 1.1785(3) 0.9143(3) 1.1957(3) 0.0279(8) Uani 1 1 d . . . . .
N3 N 1.1867(4) 1.0797(3) 1.2080(3) 0.0307(8) Uani 1 1 d . . . . .
N4 N 1.1131(4) 1.0045(3) 1.1235(3) 0.0302(8) Uani 1 1 d . . . . .
N17 N 1.2665(3) 0.6696(3) 0.9048(3) 0.0260(8) Uani 1 1 d . . . . .
N2 N 1.2254(4) 1.0264(3) 1.2510(3) 0.0279(8) Uani 1 1 d . . . . .
N8 N 0.1379(4) 0.1587(4) -0.2149(3) 0.0318(9) Uani 1 1 d . . . . .
N14 N 1.3979(4) 0.6042(4) 1.0781(3) 0.0357(9) Uani 1 1 d . . . . .
N15 N 1.4294(4) 0.7125(4) 1.1205(3) 0.0359(9) Uani 1 1 d . . . . .
N16 N 1.3873(4) 0.7531(4) 1.0620(3) 0.0345(9) Uani 1 1 d . . . . .
N10 N 0.2338(3) 0.3372(4) -0.1240(3) 0.0306(8) Uani 1 1 d . . . . .
C2 C 0.9134(4) 0.7034(3) 0.8989(3) 0.0202(8) Uani 1 1 d . . . . .
N9 N 0.1552(3) 0.2606(4) -0.2072(3) 0.0328(9) Uani 1 1 d . . . . .
C6 C 0.7751(4) 0.5017(3) 0.7359(3) 0.0190(7) Uani 1 1 d . . . . .
C4 C 0.7774(3) 0.6087(3) 0.7443(3) 0.0174(7) Uani 1 1 d . . . . .
C7 C 0.8448(4) 0.5011(3) 0.8164(3) 0.0197(8) Uani 1 1 d . . . . .
C9 C 0.9125(4) 0.5981(3) 0.8940(3) 0.0210(8) Uani 1 1 d . . . . .
H9 H 0.9583 0.5956 0.9439 0.025 Uiso 1 1 calc R . . . .
C3 C 0.8457(4) 0.7078(3) 0.8259(3) 0.0188(7) Uani 1 1 d . . . . .
H3 H 0.8449 0.7768 0.8304 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5335(4) 0.2778(4) 0.2493(3) 0.0235(8) Uani 1 1 d . . . . .
C11 C 0.4404(4) 0.3098(4) 0.1243(3) 0.0248(9) Uani 1 1 d . . . . .
C10 C 0.2618(4) 0.2744(4) -0.0841(3) 0.0254(9) Uani 1 1 d . . . . .
C5 C 0.7068(3) 0.6203(3) 0.6721(3) 0.0197(8) Uani 1 1 d . . . . .
H5 H 0.7061 0.6919 0.6858 0.024 Uiso 1 1 calc R . . . .
C20 C 1.1374(4) 0.5593(4) 0.7593(3) 0.0237(8) Uani 1 1 d . . . . .
C1 C 1.1103(4) 0.9043(4) 1.1181(3) 0.0241(8) Uani 1 1 d . . . . .
C12 C 0.4611(4) 0.2369(4) 0.1574(3) 0.0257(9) Uani 1 1 d . . . . .
H12 H 0.4273 0.1597 0.1192 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5877(4) 0.3960(4) 0.3089(3) 0.0225(8) Uani 1 1 d . . . . .
C18 C 0.4929(4) 0.4281(4) 0.1811(3) 0.0239(8) Uani 1 1 d . . . . .
H18 H 0.4781 0.4772 0.1580 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9755(4) 0.4247(4) 0.6207(3) 0.0288(9) Uani 1 1 d . . . . .
C25 C 1.0390(4) 0.6282(4) 0.6658(3) 0.0251(9) Uani 1 1 d . . . . .
C16 C 0.5651(4) 0.4699(4) 0.2695(3) 0.0224(8) Uani 1 1 d . . . . .
C27 C 1.1250(4) 0.6503(4) 0.7423(3) 0.0261(9) Uani 1 1 d . . . . .
H27 H 1.1749 0.7243 0.7829 0.031 Uiso 1 1 calc R . . . .
C21 C 1.0680(4) 0.4489(4) 0.6965(3) 0.0301(10) Uani 1 1 d . . . . .
H21 H 1.0828 0.3901 0.7047 0.036 Uiso 1 1 calc R . . . .
C24 C 0.9543(4) 0.5138(4) 0.6055(3) 0.0233(8) Uani 1 1 d . . . . .
C19 C 1.3287(4) 0.6641(4) 0.9823(3) 0.0257(9) Uani 1 1 d . . . . .
C17 C 0.5892(4) 0.6587(4) 0.2998(3) 0.0274(9) Uani 1 1 d D . . . .
H17C H 0.6156 0.6534 0.2417 0.041 Uiso 1 1 calc GR . . . .
H17D H 0.6301 0.7343 0.3482 0.041 Uiso 1 1 calc GR . . . .
H17E H 0.5013 0.6400 0.2898 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.5507(4) 0.1951(4) 0.2780(3) 0.0286(9) Uani 1 1 d . . . . .
H14 H 0.5150 0.1203 0.2334 0.034 Uiso 1 1 calc R . . . .
C8 C 0.9086(5) 0.3859(4) 0.8765(3) 0.0339(11) Uani 1 1 d . . . . .
H8A H 0.8929 0.3078 0.8607 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.8862 0.4193 0.9359 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.9950 0.4246 0.8819 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.9014(5) 0.3075(5) 0.5596(3) 0.0389(12) Uani 1 1 d . . . . .
H23 H 0.9307 0.2537 0.5640 0.047 Uiso 1 1 calc R . . . .
C26 C 1.0950(5) 0.8210(4) 0.6978(4) 0.0387(11) Uani 1 1 d . . . . .
H26A H 1.0763 0.8678 0.6709 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.1800 0.8286 0.6990 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.0815 0.8438 0.7614 0.058 Uiso 1 1 calc GR . . . .
Mn2 Mn 1.0000 1.0000 0.5000 0.02433(19) Uani 1 2 d S T P . .
O13 O 1.1037(3) 1.1796(3) 0.5833(2) 0.0323(7) Uani 1 1 d . . . . .
H13B H 1.0731 1.2099 0.6339 0.048 Uiso 1 1 d GR . . . .
H13A H 1.0971 1.2193 0.5503 0.048 Uiso 1 1 d GR . . . .
O12 O 0.9758(3) 0.9814(3) 0.6289(2) 0.0332(7) Uani 1 1 d . . . . .
H12A H 0.9022 0.9821 0.6431 0.050 Uiso 1 1 d GR . . . .
H12B H 1.0293 1.0411 0.6803 0.050 Uiso 1 1 d GR . . . .
O14 O 0.8238(3) 1.0263(3) 0.4907(3) 0.0415(9) Uani 1 1 d . . . . .
H14A H 0.7849 1.0445 0.5353 0.062 Uiso 1 1 d GR . . . .
H14B H 0.7786 1.0205 0.4420 0.062 Uiso 1 1 d GR . . . .
O15 O 1.1837(3) 1.3199(3) 0.5027(2) 0.0289(7) Uani 1 1 d D . . . .
H15A H 1.1299 1.3177 0.4614 0.043 Uiso 1 1 d G . . . .
O16 O 0.3327(7) 0.0925(16) 0.4334(7) 0.276(9) Uani 1 1 d . . . . .
H16A H 0.4069 0.1384 0.4473 0.414 Uiso 1 1 d G . . . .
H16B H 0.3024 0.0863 0.3795 0.414 Uiso 1 1 d G . . . .
H13 H 1.303(6) 0.495(2) 0.944(4) 0.07(2) Uiso 1 1 d D . . . .
H15B H 1.225(5) 1.3839(19) 0.539(3) 0.045(17) Uiso 1 1 d D . . . .
H17B H 0.825(5) 0.950(3) 1.087(4) 0.041(17) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
_geom_angle_publ_flag
O2 Tb1 O1 72.56(9) . . ?
O2 Tb1 O5 145.96(11) . . ?
O2 Tb1 O11 104.83(10) . . ?
O2 Tb1 O8 80.84(10) . . ?
O2 Tb1 O4 139.28(10) . . ?
O2 Tb1 O7 79.15(10) . . ?
O2 Tb1 O10 71.88(10) . . ?
O5 Tb1 O1 75.97(10) . . ?
O5 Tb1 O11 77.35(10) . . ?
O5 Tb1 O4 74.70(11) . . ?
O5 Tb1 O7 120.21(11) . . ?
O5 Tb1 O10 137.25(11) . . ?
O11 Tb1 O1 72.66(10) . . ?
O11 Tb1 O7 142.36(12) . . ?
O11 Tb1 O10 71.44(12) . . ?
O8 Tb1 O1 76.51(10) . . ?
O8 Tb1 O5 79.51(10) . . ?
O8 Tb1 O11 145.01(10) . . ?
O8 Tb1 O4 116.39(11) . . ?
O8 Tb1 O7 72.49(12) . . ?
O8 Tb1 O10 140.46(11) . . ?
O4 Tb1 O1 144.71(9) . . ?
O4 Tb1 O11 82.10(11) . . ?
O4 Tb1 O7 72.60(10) . . ?
O4 Tb1 O10 72.74(11) . . ?
O7 Tb1 O1 140.71(10) . . ?
O10 Tb1 O1 119.60(11) . . ?
O10 Tb1 O7 74.64(13) . . ?
O17 Mn1 O17 180.0 2_777 . ?
O17 Mn1 N6 94.21(13) 2_777 2_777 ?
O17 Mn1 N6 85.79(13) . 2_777 ?
O17 Mn1 N6 85.79(13) 2_777 . ?
O17 Mn1 N6 94.21(13) . . ?
O17 Mn1 N4 90.25(15) 2_777 2_777 ?
O17 Mn1 N4 90.25(15) . . ?
O17 Mn1 N4 89.75(15) 2_777 . ?
O17 Mn1 N4 89.75(15) . 2_777 ?
N6 Mn1 N6 180.00(2) . 2_777 ?
N4 Mn1 N6 110.95(12) . 2_777 ?
N4 Mn1 N6 110.95(12) 2_777 . ?
N4 Mn1 N6 69.05(12) . . ?
N4 Mn1 N6 69.05(12) 2_777 2_777 ?
N4 Mn1 N4 180.0 2_777 . ?
C6 O2 Tb1 132.2(2) . . ?
C5 O1 Tb1 129.3(2) . . ?
C15 O5 Tb1 132.9(3) . . ?
Tb1 O11 H11A 112.5 . . ?
Tb1 O11 H11B 113.4 . . ?
H11A O11 H11B 101.0 . . ?
C24 O8 Tb1 126.6(3) . . ?
C7 O3 C8 117.0(3) . . ?
C16 O6 C17 116.4(3) . . ?
C25 O9 C26 116.3(3) . . ?
C14 O4 Tb1 131.3(3) . . ?
C23 O7 Tb1 127.1(3) . . ?
Mn1 O17 H17A 110.4 . . ?
Mn1 O17 H17B 118(4) . . ?
H17A O17 H17B 120.0 . . ?
Tb1 O10 H10B 110.7 . . ?
Tb1 O10 H10A 110.2 . . ?
H10B O10 H10A 103.1 . . ?
N5 N6 Mn1 116.6(3) . . ?
N5 N6 C2 114.5(3) . . ?
C2 N6 Mn1 128.9(2) . . ?
N12 N11 C10 111.7(4) . . ?
N11 N12 C11 113.7(4) . . ?
N14 N13 H13 120(4) . . ?
C19 N13 N14 108.9(4) . . ?
C19 N13 H13 131(4) . . ?
N6 N5 C1 112.1(3) . . ?
N17 N18 C20 117.2(4) . . ?
C10 N7 N8 103.8(4) . . ?
C1 N1 N2 103.9(3) . . ?
N2 N3 N4 109.2(4) . . ?
N3 N4 Mn1 139.3(3) . . ?
N3 N4 C1 104.7(3) . . ?
C1 N4 Mn1 116.0(3) . . ?
N18 N17 C19 109.6(4) . . ?
N3 N2 N1 110.1(3) . . ?
N9 N8 N7 110.3(4) . . ?
N15 N14 N13 105.4(4) . . ?
N14 N15 N16 111.2(4) . . ?
C19 N16 N15 104.9(4) . . ?
C10 N10 N9 104.0(4) . . ?
N6 C2 C9 123.1(3) . . ?
C3 C2 N6 116.6(4) . . ?
C3 C2 C9 120.4(4) . . ?
N8 N9 N10 109.3(3) . . ?
O2 C6 C4 123.5(3) . . ?
O2 C6 C7 120.1(3) . . ?
C4 C6 C7 116.4(3) . . ?
C6 C4 C5 121.9(4) . . ?
C3 C4 C6 121.2(3) . . ?
C3 C4 C5 116.8(3) . . ?
O3 C7 C6 112.8(3) . . ?
C9 C7 O3 125.6(3) . . ?
C9 C7 C6 121.6(4) . . ?
C2 C9 H9 120.0 . . ?
C7 C9 C2 120.1(3) . . ?
C7 C9 H9 120.0 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C12 C13 C15 120.8(4) . . ?
C12 C13 C14 116.7(4) . . ?
C15 C13 C14 122.5(4) . . ?
N12 C11 C18 123.9(4) . . ?
C12 C11 N12 115.6(4) . . ?
C12 C11 C18 120.5(4) . . ?
N7 C10 N11 128.4(4) . . ?
N7 C10 N10 112.5(4) . . ?
N10 C10 N11 119.1(4) . . ?
O1 C5 C4 126.5(4) . . ?
O1 C5 H5 116.8 . . ?
C4 C5 H5 116.8 . . ?
N18 C20 C27 125.5(4) . . ?
N18 C20 C21 114.0(4) . . ?
C21 C20 C27 120.4(4) . . ?
N1 C1 N5 121.7(4) . . ?
N1 C1 N4 112.1(4) . . ?
N4 C1 N5 126.2(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
O5 C15 C13 124.3(4) . . ?
O5 C15 C16 119.3(4) . . ?
C13 C15 C16 116.4(4) . . ?
C11 C18 H18 120.0 . . ?
C16 C18 C11 120.0(4) . . ?
C16 C18 H18 120.0 . . ?
C21 C22 C24 120.4(4) . . ?
C21 C22 C23 118.4(4) . . ?
C24 C22 C23 121.2(4) . . ?
O9 C25 C27 126.2(4) . . ?
O9 C25 C24 112.6(4) . . ?
C27 C25 C24 121.0(4) . . ?
O6 C16 C15 113.5(3) . . ?
O6 C16 C18 124.8(4) . . ?
C18 C16 C15 121.6(4) . . ?
C20 C27 H27 120.2 . . ?
C25 C27 C20 119.6(4) . . ?
C25 C27 H27 120.2 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
O8 C24 C22 122.9(4) . . ?
O8 C24 C25 119.8(4) . . ?
C22 C24 C25 117.3(4) . . ?
N13 C19 N17 127.8(4) . . ?
N16 C19 N13 109.5(4) . . ?
N16 C19 N17 122.6(4) . . ?
O6 C17 H17C 109.5 . . ?
O6 C17 H17D 109.5 . . ?
O6 C17 H17E 109.5 . . ?
H17C C17 H17D 109.5 . . ?
H17C C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
O4 C14 C13 126.9(4) . . ?
O4 C14 H14 116.6 . . ?
C13 C14 H14 116.6 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C23 C22 126.0(4) . . ?
O7 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O13 Mn2 O13 180.0 . 2_776 ?
O13 Mn2 O14 88.10(14) 2_776 . ?
O13 Mn2 O14 91.90(13) 2_776 2_776 ?
O13 Mn2 O14 91.90(13) . . ?
O13 Mn2 O14 88.10(14) . 2_776 ?
O12 Mn2 O13 90.42(13) 2_776 . ?
O12 Mn2 O13 89.58(13) 2_776 2_776 ?
O12 Mn2 O13 90.42(13) . 2_776 ?
O12 Mn2 O13 89.58(13) . . ?
O12 Mn2 O12 180.0 2_776 . ?
O12 Mn2 O14 90.70(13) 2_776 . ?
O12 Mn2 O14 89.30(13) . . ?
O12 Mn2 O14 89.31(13) 2_776 2_776 ?
O12 Mn2 O14 90.69(13) . 2_776 ?
O14 Mn2 O14 180.0(2) . 2_776 ?
Mn2 O13 H13B 113.0 . . ?
Mn2 O13 H13A 111.5 . . ?
H13B O13 H13A 102.1 . . ?
Mn2 O12 H12A 112.8 . . ?
Mn2 O12 H12B 111.8 . . ?
H12A O12 H12B 101.6 . . ?
Mn2 O14 H14A 127.6 . . ?
Mn2 O14 H14B 127.9 . . ?
H14A O14 H14B 104.5 . . ?
H15A O15 H15B 110.9 . . ?
H16A O16 H16B 104.6 . . ?
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 O2 2.284(3) . ?
Tb1 O1 2.387(3) . ?
Tb1 O5 2.293(3) . ?
Tb1 O11 2.350(3) . ?
Tb1 O8 2.285(3) . ?
Tb1 O4 2.343(3) . ?
Tb1 O7 2.360(3) . ?
Tb1 O10 2.351(3) . ?
Mn1 O17 2.102(4) 2_777 ?
Mn1 O17 2.102(4) . ?
Mn1 N6 2.486(3) . ?
Mn1 N6 2.486(3) 2_777 ?
Mn1 N4 2.223(4) 2_777 ?
Mn1 N4 2.223(4) . ?
O2 C6 1.288(5) . ?
O1 C5 1.247(5) . ?
O5 C15 1.301(5) . ?
O11 H11A 0.9176 . ?
O11 H11B 0.9173 . ?
O8 C24 1.283(5) . ?
O3 C7 1.370(5) . ?
O3 C8 1.436(5) . ?
O6 C16 1.365(5) . ?
O6 C17 1.436(5) . ?
O9 C25 1.353(5) . ?
O9 C26 1.434(6) . ?
O4 C14 1.245(5) . ?
O7 C23 1.225(6) . ?
O17 H17A 0.8569 . ?
O17 H17B 0.806(10) . ?
O10 H10B 0.8764 . ?
O10 H10A 0.8741 . ?
N6 N5 1.274(5) . ?
N6 C2 1.402(5) . ?
N11 N12 1.263(5) . ?
N11 C10 1.414(5) . ?
N12 C11 1.409(5) . ?
N13 N14 1.352(5) . ?
N13 C19 1.325(6) . ?
N13 H13 0.963(10) . ?
N5 C1 1.404(5) . ?
N18 N17 1.281(5) . ?
N18 C20 1.383(5) . ?
N7 N8 1.347(5) . ?
N7 C10 1.336(6) . ?
N1 N2 1.350(5) . ?
N1 C1 1.334(5) . ?
N3 N4 1.338(5) . ?
N3 N2 1.316(5) . ?
N4 C1 1.342(6) . ?
N17 C19 1.405(5) . ?
N8 N9 1.313(6) . ?
N14 N15 1.294(6) . ?
N15 N16 1.372(6) . ?
N16 C19 1.308(6) . ?
N10 N9 1.349(5) . ?
N10 C10 1.343(6) . ?
C2 C9 1.421(5) . ?
C2 C3 1.371(5) . ?
C6 C4 1.422(5) . ?
C6 C7 1.449(5) . ?
C4 C3 1.404(5) . ?
C4 C5 1.435(5) . ?
C7 C9 1.359(6) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C13 C12 1.413(6) . ?
C13 C15 1.429(6) . ?
C13 C14 1.435(6) . ?
C11 C12 1.366(6) . ?
C11 C18 1.422(7) . ?
C5 H5 0.9300 . ?
C20 C27 1.424(6) . ?
C20 C21 1.384(7) . ?
C12 H12 0.9300 . ?
C15 C16 1.452(6) . ?
C18 H18 0.9300 . ?
C18 C16 1.366(6) . ?
C22 C21 1.401(6) . ?
C22 C24 1.427(6) . ?
C22 C23 1.450(7) . ?
C25 C27 1.373(6) . ?
C25 C24 1.453(6) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C17 H17C 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C23 H23 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Mn2 O13 2.176(3) 2_776 ?
Mn2 O13 2.176(3) . ?
Mn2 O12 2.147(3) 2_776 ?
Mn2 O12 2.147(3) . ?
Mn2 O14 2.198(3) . ?
Mn2 O14 2.198(3) 2_776 ?
O13 H13B 0.8975 . ?
O13 H13A 0.8970 . ?
O12 H12A 0.9038 . ?
O12 H12B 0.9019 . ?
O14 H14A 0.8557 . ?
O14 H14B 0.8558 . ?
O15 H15A 0.8502 . ?
O15 H15B 0.804(10) . ?
O16 H16A 0.8495 . ?
O16 H16B 0.8493 . ?
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
Tb1 O2 C6 C4 30.6(5) . . . . ?
Tb1 O2 C6 C7 -149.4(3) . . . . ?
Tb1 O1 C5 C4 -21.6(6) . . . . ?
Tb1 O5 C15 C13 -20.6(6) . . . . ?
Tb1 O5 C15 C16 158.2(3) . . . . ?
Tb1 O8 C24 C22 38.7(5) . . . . ?
Tb1 O8 C24 C25 -140.1(3) . . . . ?
Tb1 O4 C14 C13 19.4(7) . . . . ?
Tb1 O7 C23 C22 -21.9(8) . . . . ?
Mn1 N6 N5 C1 1.8(4) . . . . ?
Mn1 N6 C2 C9 179.0(3) . . . . ?
Mn1 N6 C2 C3 -1.0(5) . . . . ?
Mn1 N4 C1 N5 0.7(6) . . . . ?
Mn1 N4 C1 N1 -178.7(3) . . . . ?
O2 C6 C4 C3 -178.9(4) . . . . ?
O2 C6 C4 C5 3.5(6) . . . . ?
O2 C6 C7 O3 -0.7(5) . . . . ?
O2 C6 C7 C9 177.5(4) . . . . ?
O5 C15 C16 O6 1.7(5) . . . . ?
O5 C15 C16 C18 -177.2(4) . . . . ?
O3 C7 C9 C2 179.8(4) . . . . ?
O9 C25 C27 C20 179.5(4) . . . . ?
O9 C25 C24 O8 -5.6(5) . . . . ?
O9 C25 C24 C22 175.5(4) . . . . ?
N6 N5 C1 N1 177.6(4) . . . . ?
N6 N5 C1 N4 -1.7(6) . . . . ?
N6 C2 C9 C7 -179.7(4) . . . . ?
N6 C2 C3 C4 178.3(3) . . . . ?
N11 N12 C11 C12 177.2(4) . . . . ?
N11 N12 C11 C18 -1.8(6) . . . . ?
N12 N11 C10 N7 3.9(6) . . . . ?
N12 N11 C10 N10 -177.5(4) . . . . ?
N12 C11 C12 C13 -178.1(4) . . . . ?
N12 C11 C18 C16 179.2(4) . . . . ?
N13 N14 N15 N16 -0.5(5) . . . . ?
N5 N6 C2 C9 0.9(5) . . . . ?
N5 N6 C2 C3 -179.2(4) . . . . ?
N18 N17 C19 N13 0.8(6) . . . . ?
N18 N17 C19 N16 -175.3(4) . . . . ?
N18 C20 C27 C25 -172.3(4) . . . . ?
N18 C20 C21 C22 169.5(4) . . . . ?
N7 N8 N9 N10 -0.4(5) . . . . ?
N3 N4 C1 N5 179.7(4) . . . . ?
N3 N4 C1 N1 0.3(5) . . . . ?
N4 N3 N2 N1 0.2(5) . . . . ?
N17 N18 C20 C27 3.0(6) . . . . ?
N17 N18 C20 C21 -172.9(4) . . . . ?
N2 N1 C1 N5 -179.6(4) . . . . ?
N2 N1 C1 N4 -0.2(5) . . . . ?
N2 N3 N4 Mn1 178.4(4) . . . . ?
N2 N3 N4 C1 -0.3(5) . . . . ?
N8 N7 C10 N11 178.8(4) . . . . ?
N8 N7 C10 N10 0.2(5) . . . . ?
N14 N13 C19 N17 -177.0(4) . . . . ?
N14 N13 C19 N16 -0.5(5) . . . . ?
N14 N15 N16 C19 0.2(5) . . . . ?
N15 N16 C19 N13 0.2(5) . . . . ?
N15 N16 C19 N17 177.0(4) . . . . ?
C2 N6 N5 C1 -179.8(3) . . . . ?
N9 N10 C10 N11 -179.2(4) . . . . ?
N9 N10 C10 N7 -0.4(5) . . . . ?
C6 C4 C3 C2 1.0(6) . . . . ?
C6 C4 C5 O1 -6.7(6) . . . . ?
C6 C7 C9 C2 1.9(6) . . . . ?
C4 C6 C7 O3 179.3(3) . . . . ?
C4 C6 C7 C9 -2.6(5) . . . . ?
C7 C6 C4 C3 1.1(5) . . . . ?
C7 C6 C4 C5 -176.4(3) . . . . ?
C9 C2 C3 C4 -1.8(6) . . . . ?
C3 C2 C9 C7 0.4(6) . . . . ?
C3 C4 C5 O1 175.6(4) . . . . ?
C13 C15 C16 O6 -179.4(3) . . . . ?
C13 C15 C16 C18 1.8(6) . . . . ?
C11 C18 C16 O6 179.7(4) . . . . ?
C11 C18 C16 C15 -1.6(6) . . . . ?
C10 N11 N12 C11 -177.8(3) . . . . ?
C10 N7 N8 N9 0.1(5) . . . . ?
C10 N10 N9 N8 0.4(5) . . . . ?
C5 C4 C3 C2 178.6(3) . . . . ?
C20 N18 N17 C19 176.3(3) . . . . ?
C1 N1 N2 N3 0.0(5) . . . . ?
C12 C13 C15 O5 178.3(4) . . . . ?
C12 C13 C15 C16 -0.6(6) . . . . ?
C12 C13 C14 O4 -178.1(4) . . . . ?
C12 C11 C18 C16 0.2(6) . . . . ?
C15 C13 C12 C11 -0.7(6) . . . . ?
C15 C13 C14 O4 2.8(7) . . . . ?
C18 C11 C12 C13 1.0(6) . . . . ?
C27 C20 C21 C22 -6.6(6) . . . . ?
C27 C25 C24 O8 170.2(4) . . . . ?
C27 C25 C24 C22 -8.7(6) . . . . ?
C21 C20 C27 C25 3.4(6) . . . . ?
C21 C22 C24 O8 -173.3(4) . . . . ?
C21 C22 C24 C25 5.5(6) . . . . ?
C21 C22 C23 O7 165.2(5) . . . . ?
C24 C22 C21 C20 1.9(6) . . . . ?
C24 C22 C23 O7 -13.8(8) . . . . ?
C24 C25 C27 C20 4.4(6) . . . . ?
C19 N13 N14 N15 0.6(5) . . . . ?
C17 O6 C16 C15 -172.6(3) . . . . ?
C17 O6 C16 C18 6.2(6) . . . . ?
C14 C13 C12 C11 -179.8(4) . . . . ?
C14 C13 C15 O5 -2.7(6) . . . . ?
C14 C13 C15 C16 178.4(4) . . . . ?
C8 O3 C7 C6 176.2(4) . . . . ?
C8 O3 C7 C9 -1.9(6) . . . . ?
C23 C22 C21 C20 -177.1(4) . . . . ?
C23 C22 C24 O8 5.7(6) . . . . ?
C23 C22 C24 C25 -175.5(4) . . . . ?
C26 O9 C25 C27 3.8(6) . . . . ?
C26 O9 C25 C24 179.3(4) . . . . ?
