#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:26:40 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242921.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_7242921
loop_
_publ_author_name
'Visinescu, Diana'
'Alexandru, Maria-Gabriela'
'Dumitrescu, Dan G.'
'Shova, Sergiu'
'Moliner, Nicolás'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Cyanido-bridged {FeIIILnIII} heterobimetallic chains assembled through
 the [FeIII{HB(pz)3}(CN)3]− complex as metalloligand: synthesis,
 crystal structure and magnetic properties
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4615
_journal_page_last               4626
_journal_paper_doi               10.1039/D1CE00626F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H20 B Fe N13 O9 Tb, C2 H3 N'
_chemical_formula_sum            'C24 H23 B Fe N14 O9 Tb'
_chemical_formula_weight         877.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-03-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.221(3)
_cell_length_b                   14.199(3)
_cell_length_c                   13.197(3)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.860
_cell_measurement_theta_min      2.321
_cell_volume                     3226.5(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5487
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        24.624
_diffrn_reflns_theta_max         24.624
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    2.595
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0526
_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)+(0.0926P)²+23.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4805
_reflns_number_total             5487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00626f2.cif
_cod_data_source_block           fetbnno_c2_tw
_cod_depositor_comments
'Adding full bibliography for 7242919--7242922.cif.'
_cod_database_code               7242921
_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   0.881
_shelx_estimated_absorpt_t_min   0.697
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.801(3)
 0.199(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 N14-C23 = N15-C23X
 1.16 with sigma of 0.01
 C23-C24 = C23X-C24X
 1.54 with sigma of 0.01
 N15-C24X
 2.677 with sigma of 0.01
 N11-N15
 3 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(N14) = Uiso(N15)
Uiso(C24) = Uiso(C24X)
Uiso(C23) = Uiso(C23X)
5. Others
 Sof(N14)=Sof(C23)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(N15)=Sof(C23X)=Sof(C24X)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
6.a Riding coordinates:
 O3(H3A,H3B)
6.b Ternary CH refined with riding coordinates:
 B019(H019)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C24X(H24A,H24B,H24C), C24(H24D,H24E,H24F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 -0.71032(2) -0.27339(2) -0.52059(3) 0.01719(15) Uani 1 1 d . . . . .
Fe1 Fe -0.89309(6) -0.45310(7) -0.24346(7) 0.0160(2) Uani 1 1 d . . . . .
O1 O -0.6315(3) -0.2836(4) -0.3690(4) 0.0234(12) Uani 1 1 d . . . . .
O2 O -0.5783(3) -0.2731(4) -0.5680(5) 0.0248(12) Uani 1 1 d . . . . .
O3 O -0.6984(3) -0.2919(5) -0.7013(4) 0.0292(13) Uani 1 1 d . . . . .
H3A H -0.728685 -0.319306 -0.741279 0.044 Uiso 1 1 d R U . . .
H3B H -0.689195 -0.247476 -0.743439 0.044 Uiso 1 1 d R U . . .
O4 O -0.7837(3) -0.4142(4) -0.5932(4) 0.0276(13) Uani 1 1 d . . . . .
O5 O -0.6712(3) -0.4386(4) -0.5223(5) 0.0265(12) Uani 1 1 d . . . . .
O6 O -0.7380(4) -0.5569(5) -0.5854(5) 0.0420(16) Uani 1 1 d . . . . .
O7 O -0.6721(3) -0.1056(4) -0.5201(5) 0.0304(13) Uani 1 1 d . . . . .
O8 O -0.7505(3) -0.1482(4) -0.4020(4) 0.0267(12) Uani 1 1 d . . . . .
O9 O -0.7271(4) 0.0005(5) -0.4248(6) 0.0485(18) Uani 1 1 d . . . . .
N1 N -0.8038(4) -0.3365(5) -0.3994(5) 0.0209(13) Uani 1 1 d . . . . .
N2 N -0.8236(4) -0.3072(5) -0.0952(5) 0.0220(14) Uani 1 1 d . . . . .
N3 N -0.7430(4) -0.5690(6) -0.2223(6) 0.0330(17) Uani 1 1 d . . . . .
N4 N -0.9910(4) -0.3805(4) -0.2511(4) 0.0182(13) Uani 1 1 d . . . . .
N5 N -1.0599(4) -0.4281(5) -0.2531(5) 0.0189(13) Uani 1 1 d . . . . .
N6 N -0.9399(4) -0.5348(4) -0.1404(4) 0.0157(12) Uani 1 1 d . . . . .
N7 N -1.0136(4) -0.5660(5) -0.1537(4) 0.0183(13) Uani 1 1 d . . . . .
N8 N -0.9358(4) -0.5376(5) -0.3480(4) 0.0176(13) Uani 1 1 d . . . . .
N9 N -1.0102(4) -0.5690(4) -0.3425(5) 0.0164(12) Uani 1 1 d . . . . .
N10 N -0.5820(4) -0.3557(5) -0.3629(5) 0.0236(14) Uani 1 1 d . . . . .
N11 N -0.5229(4) -0.2222(4) -0.5233(5) 0.0239(15) Uani 1 1 d D . . . .
N12 N -0.7323(4) -0.4718(5) -0.5673(5) 0.0245(15) Uani 1 1 d . . . . .
N13 N -0.7171(4) -0.0811(5) -0.4477(6) 0.0302(16) Uani 1 1 d . . . . .
C1 C -0.8403(4) -0.3788(5) -0.3425(6) 0.0184(15) Uani 1 1 d . . . . .
C2 C -0.8511(4) -0.3641(6) -0.1475(6) 0.0191(15) Uani 1 1 d . . . . .
C3 C -0.7984(5) -0.5265(5) -0.2310(6) 0.0215(16) Uani 1 1 d . . . . .
C4 C -1.0082(5) -0.2887(6) -0.2546(6) 0.0217(16) Uani 1 1 d . . . . .
H4 H -0.971848 -0.240307 -0.254586 0.026 Uiso 1 1 calc R U . . .
C5 C -1.0872(5) -0.2763(5) -0.2583(6) 0.0233(17) Uani 1 1 d . . . . .
H5 H -1.113802 -0.219349 -0.260786 0.028 Uiso 1 1 calc R U . . .
C6 C -1.1190(5) -0.3651(6) -0.2576(6) 0.0235(16) Uani 1 1 d . . . . .
H6 H -1.171661 -0.379389 -0.259865 0.028 Uiso 1 1 calc R U . . .
C7 C -0.9144(5) -0.5704(5) -0.0517(5) 0.0206(15) Uani 1 1 d . . . . .
H7 H -0.865217 -0.560484 -0.023663 0.025 Uiso 1 1 calc R U . . .
C8 C -0.9720(5) -0.6241(5) -0.0082(6) 0.0233(16) Uani 1 1 d . . . . .
H8 H -0.969433 -0.655967 0.053313 0.028 Uiso 1 1 calc R U . . .
C9 C -1.0335(5) -0.6204(5) -0.0747(6) 0.0210(16) Uani 1 1 d . . . . .
H9 H -1.081051 -0.650407 -0.066770 0.025 Uiso 1 1 calc R U . . .
C10 C -0.9076(4) -0.5708(5) -0.4351(6) 0.0196(15) Uani 1 1 d . . . . .
H10 H -0.857898 -0.559666 -0.458838 0.024 Uiso 1 1 calc R U . . .
C11 C -0.9645(5) -0.6248(5) -0.4848(6) 0.0216(16) Uani 1 1 d . . . . .
H11 H -0.959962 -0.657160 -0.545740 0.026 Uiso 1 1 calc R U . . .
C12 C -1.0282(5) -0.6198(5) -0.4247(6) 0.0192(15) Uani 1 1 d . . . . .
H12 H -1.076228 -0.647203 -0.438717 0.023 Uiso 1 1 calc R U . . .
C13 C -0.5022(5) -0.1397(6) -0.5676(7) 0.0268(17) Uani 1 1 d . . . . .
H13 H -0.528336 -0.119155 -0.625696 0.032 Uiso 1 1 calc R U . . .
C14 C -0.4432(5) -0.0870(6) -0.5270(7) 0.0314(19) Uani 1 1 d . . . . .
H14 H -0.429425 -0.030502 -0.557499 0.038 Uiso 1 1 calc R U . . .
C15 C -0.4040(5) -0.1167(7) -0.4415(7) 0.034(2) Uani 1 1 d . . . . .
H15 H -0.363615 -0.080713 -0.414285 0.041 Uiso 1 1 calc R U . . .
C16 C -0.4248(5) -0.2003(7) -0.3962(7) 0.0302(18) Uani 1 1 d . . . . .
H16 H -0.398716 -0.221197 -0.338199 0.036 Uiso 1 1 calc R U . . .
C17 C -0.4857(5) -0.2532(6) -0.4384(6) 0.0237(16) Uani 1 1 d . . . . .
C18 C -0.5095(5) -0.3458(6) -0.3970(6) 0.0230(16) Uani 1 1 d . . . . .
C19 C -0.4577(5) -0.4226(7) -0.3888(7) 0.035(2) Uani 1 1 d . . . . .
H19 H -0.406792 -0.416578 -0.410404 0.043 Uiso 1 1 calc R U . . .
C20 C -0.4830(6) -0.5062(7) -0.3487(7) 0.038(2) Uani 1 1 d . . . . .
H20 H -0.449292 -0.557221 -0.344141 0.046 Uiso 1 1 calc R U . . .
C21 C -0.5572(5) -0.5148(7) -0.3155(7) 0.034(2) Uani 1 1 d . . . . .
H21 H -0.574133 -0.571698 -0.288835 0.040 Uiso 1 1 calc R U . . .
C22 C -0.6074(5) -0.4388(6) -0.3216(6) 0.0275(18) Uani 1 1 d . . . . .
H22 H -0.657835 -0.443921 -0.297886 0.033 Uiso 1 1 calc R U . . .
B019 B -1.0592(5) -0.5380(6) -0.2513(6) 0.0157(16) Uani 1 1 d . . . . .
H019 H -1.111614 -0.564845 -0.253639 0.019 Uiso 1 1 calc R U . . .
N15 N -0.405(2) -0.271(5) -0.680(3) 0.078(5) Uiso 0.192(18) 1 d D . P A 1
C23X C -0.347(3) -0.269(4) -0.635(5) 0.038(3) Uiso 0.192(18) 1 d D . P A 1
C24X C -0.268(3) -0.246(4) -0.584(5) 0.043(3) Uiso 0.192(18) 1 d D . P A 1
H24A H -0.267004 -0.271485 -0.516438 0.064 Uiso 0.192(18) 1 calc R U P A 1
H24B H -0.261997 -0.178522 -0.580082 0.064 Uiso 0.192(18) 1 calc R U P A 1
H24C H -0.226970 -0.272293 -0.622276 0.064 Uiso 0.192(18) 1 calc R U P A 1
N14 N -0.3670(10) -0.2623(15) -0.6534(15) 0.078(5) Uiso 0.808(18) 1 d D . P A 2
C23 C -0.3098(8) -0.2526(10) -0.6081(10) 0.038(3) Uiso 0.808(18) 1 d D . P A 2
C24 C -0.2381(7) -0.2395(10) -0.5401(11) 0.043(3) Uiso 0.808(18) 1 d D . P A 2
H24D H -0.243820 -0.275805 -0.479339 0.064 Uiso 0.808(18) 1 calc R U P A 2
H24E H -0.232550 -0.174125 -0.522993 0.064 Uiso 0.808(18) 1 calc R U P A 2
H24F H -0.192900 -0.260357 -0.575323 0.064 Uiso 0.808(18) 1 calc R U P A 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3555 0.8258 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.0808 4.0723 '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 O3 139.5(2) . . ?
O1 Tb1 O4 122.42(19) . . ?
O1 Tb1 O5 78.32(19) . . ?
O1 Tb1 O7 84.8(2) . . ?
O1 Tb1 O8 71.16(19) . . ?
O1 Tb1 N1 78.7(2) . . ?
O1 Tb1 N2 142.8(2) . 4 ?
O2 Tb1 O1 71.8(2) . . ?
O2 Tb1 O3 69.0(2) . . ?
O2 Tb1 O4 112.03(18) . . ?
O2 Tb1 O5 74.51(18) . . ?
O2 Tb1 O7 75.07(19) . . ?
O2 Tb1 O8 116.45(19) . . ?
O2 Tb1 N1 144.6(2) . . ?
O2 Tb1 N2 130.8(2) . 4 ?
O3 Tb1 O4 65.89(18) . . ?
O3 Tb1 O5 81.8(2) . . ?
O3 Tb1 O7 94.6(2) . . ?
O3 Tb1 O8 137.2(2) . . ?
O3 Tb1 N1 132.2(2) . . ?
O3 Tb1 N2 74.6(2) . 4 ?
O5 Tb1 O4 51.43(19) . . ?
O5 Tb1 O7 148.54(19) . . ?
O5 Tb1 O8 140.92(19) . . ?
O5 Tb1 N1 80.8(2) . . ?
O5 Tb1 N2 131.4(2) . 4 ?
O7 Tb1 O4 152.8(2) . . ?
O7 Tb1 O8 51.91(19) . . ?
O8 Tb1 O4 131.33(19) . . ?
N1 Tb1 O4 68.41(19) . . ?
N1 Tb1 O7 121.8(2) . . ?
N1 Tb1 O8 69.9(2) . . ?
N2 Tb1 O4 80.1(2) 4 . ?
N2 Tb1 O7 76.2(2) 4 . ?
N2 Tb1 O8 72.0(2) 4 . ?
N2 Tb1 N1 84.6(2) 4 . ?
N6 Fe1 N4 89.1(3) . . ?
N8 Fe1 N4 88.5(3) . . ?
N8 Fe1 N6 88.4(2) . . ?
C1 Fe1 N4 95.2(3) . . ?
C1 Fe1 N6 175.7(3) . . ?
C1 Fe1 N8 91.9(3) . . ?
C1 Fe1 C2 84.9(3) . . ?
C1 Fe1 C3 86.9(3) . . ?
C2 Fe1 N4 90.2(3) . . ?
C2 Fe1 N6 94.9(3) . . ?
C2 Fe1 N8 176.4(3) . . ?
C2 Fe1 C3 89.4(3) . . ?
C3 Fe1 N4 177.7(3) . . ?
C3 Fe1 N6 88.7(3) . . ?
C3 Fe1 N8 92.0(3) . . ?
N10 O1 Tb1 116.6(4) . . ?
N11 O2 Tb1 124.8(4) . . ?
Tb1 O3 H3A 128.0 . . ?
Tb1 O3 H3B 125.5 . . ?
H3A O3 H3B 93.1 . . ?
N12 O4 Tb1 93.8(4) . . ?
N12 O5 Tb1 97.6(4) . . ?
N13 O7 Tb1 95.7(4) . . ?
N13 O8 Tb1 96.0(4) . . ?
C1 N1 Tb1 169.0(6) . . ?
C2 N2 Tb1 151.4(6) . 4_556 ?
N5 N4 Fe1 118.9(5) . . ?
C4 N4 Fe1 134.3(6) . . ?
C4 N4 N5 106.8(6) . . ?
N4 N5 B019 119.2(6) . . ?
C6 N5 N4 109.0(6) . . ?
C6 N5 B019 131.8(7) . . ?
N7 N6 Fe1 119.8(5) . . ?
C7 N6 Fe1 133.8(5) . . ?
C7 N6 N7 106.5(6) . . ?
N6 N7 B019 119.1(6) . . ?
C9 N7 N6 109.7(6) . . ?
C9 N7 B019 131.2(7) . . ?
N9 N8 Fe1 120.3(4) . . ?
C10 N8 Fe1 133.0(5) . . ?
C10 N8 N9 106.6(6) . . ?
N8 N9 B019 118.5(6) . . ?
C12 N9 N8 109.9(6) . . ?
C12 N9 B019 131.6(6) . . ?
O1 N10 C18 119.7(7) . . ?
O1 N10 C22 118.4(7) . . ?
C18 N10 C22 121.8(7) . . ?
O2 N11 C13 118.0(7) . . ?
O2 N11 C17 121.1(7) . . ?
C17 N11 C13 120.8(7) . . ?
O4 N12 O5 117.2(6) . . ?
O6 N12 O4 122.2(7) . . ?
O6 N12 O5 120.6(7) . . ?
O8 N13 O7 115.6(7) . . ?
O9 N13 O7 122.2(7) . . ?
O9 N13 O8 122.2(7) . . ?
N1 C1 Fe1 175.3(7) . . ?
N2 C2 Fe1 175.3(6) . . ?
N3 C3 Fe1 179.0(8) . . ?
N4 C4 H4 124.9 . . ?
N4 C4 C5 110.2(7) . . ?
C5 C4 H4 124.9 . . ?
C4 C5 H5 127.0 . . ?
C4 C5 C6 106.0(7) . . ?
C6 C5 H5 127.0 . . ?
N5 C6 C5 107.9(7) . . ?
N5 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
N6 C7 H7 125.0 . . ?
N6 C7 C8 110.0(7) . . ?
C8 C7 H7 125.0 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105.4(7) . . ?
C9 C8 H8 127.3 . . ?
N7 C9 C8 108.3(7) . . ?
N7 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N8 C10 H10 125.2 . . ?
N8 C10 C11 109.6(7) . . ?
C11 C10 H10 125.2 . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.2(7) . . ?
C12 C11 H11 127.4 . . ?
N9 C12 C11 108.8(7) . . ?
N9 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N11 C13 H13 119.9 . . ?
N11 C13 C14 120.2(8) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(9) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(9) . . ?
C17 C16 H16 120.4 . . ?
N11 C17 C16 119.7(8) . . ?
N11 C17 C18 117.5(7) . . ?
C16 C17 C18 122.7(8) . . ?
N10 C18 C17 118.7(7) . . ?
N10 C18 C19 118.9(8) . . ?
C19 C18 C17 122.3(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(9) . . ?
C22 C21 H21 120.0 . . ?
N10 C22 C21 119.3(8) . . ?
N10 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N5 B019 H019 112.4 . . ?
N7 B019 N5 105.8(6) . . ?
N7 B019 H019 112.4 . . ?
N9 B019 N5 106.1(6) . . ?
N9 B019 N7 107.4(6) . . ?
N9 B019 H019 112.4 . . ?
N15 C23X C24X 169(5) . . ?
C23X C24X H24A 109.5 . . ?
C23X C24X H24B 109.5 . . ?
C23X C24X H24C 109.5 . . ?
H24A C24X H24B 109.5 . . ?
H24A C24X H24C 109.5 . . ?
H24B C24X H24C 109.5 . . ?
N14 C23 C24 175.2(17) . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
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 O1 2.404(6) . ?
Tb1 O2 2.367(6) . ?
Tb1 O3 2.412(6) . ?
Tb1 O4 2.545(6) . ?
Tb1 O5 2.441(6) . ?
Tb1 O7 2.472(6) . ?
Tb1 O8 2.475(6) . ?
Tb1 N1 2.457(6) . ?
Tb1 N2 2.454(7) 4 ?
Fe1 N4 1.977(6) . ?
Fe1 N6 1.971(6) . ?
Fe1 N8 1.963(6) . ?
Fe1 C1 1.919(8) . ?
Fe1 C2 1.922(8) . ?
Fe1 C3 1.939(8) . ?
O1 N10 1.333(9) . ?
O2 N11 1.328(9) . ?
O3 H3A 0.8319 . ?
O3 H3B 0.8576 . ?
O4 N12 1.248(9) . ?
O5 N12 1.289(9) . ?
O6 N12 1.236(10) . ?
O7 N13 1.288(9) . ?
O8 N13 1.271(9) . ?
O9 N13 1.209(10) . ?
N1 C1 1.156(10) . ?
N2 C2 1.160(10) . ?
N3 C3 1.134(11) . ?
N4 N5 1.366(9) . ?
N4 C4 1.337(10) . ?
N5 C6 1.355(10) . ?
N5 B019 1.561(10) . ?
N6 N7 1.352(9) . ?
N6 C7 1.342(10) . ?
N7 C9 1.347(10) . ?
N7 B019 1.550(10) . ?
N8 N9 1.359(9) . ?
N8 C10 1.340(10) . ?
N9 C12 1.336(10) . ?
N9 B019 1.544(10) . ?
N10 C18 1.341(11) . ?
N10 C22 1.374(11) . ?
N11 C13 1.359(11) . ?
N11 C17 1.355(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.383(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.399(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.365(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(13) . ?
C17 C18 1.484(12) . ?
C18 C19 1.412(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(13) . ?
C22 H22 0.9300 . ?
B019 H019 0.9800 . ?
N15 C23X 1.157(9) . ?
C23X C24X 1.539(9) . ?
C24X H24A 0.9600 . ?
C24X H24B 0.9600 . ?
C24X H24C 0.9600 . ?
N14 C23 1.153(9) . ?
C23 C24 1.525(9) . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
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 O1 N10 C18 90.6(7) . . . . ?
Tb1 O1 N10 C22 -89.2(7) . . . . ?
Tb1 O2 N11 C13 -98.4(7) . . . . ?
Tb1 O2 N11 C17 84.1(8) . . . . ?
Tb1 O4 N12 O5 -1.2(6) . . . . ?
Tb1 O4 N12 O6 -179.6(7) . . . . ?
Tb1 O5 N12 O4 1.2(7) . . . . ?
Tb1 O5 N12 O6 179.7(6) . . . . ?
Tb1 O7 N13 O8 8.7(7) . . . . ?
Tb1 O7 N13 O9 -171.1(8) . . . . ?
Tb1 O8 N13 O7 -8.7(7) . . . . ?
Tb1 O8 N13 O9 171.1(8) . . . . ?
Fe1 N4 N5 C6 179.6(5) . . . . ?
Fe1 N4 N5 B019 -1.2(8) . . . . ?
Fe1 N4 C4 C5 -179.3(5) . . . . ?
Fe1 N6 N7 C9 179.9(5) . . . . ?
Fe1 N6 N7 B019 1.2(8) . . . . ?
Fe1 N6 C7 C8 179.6(5) . . . . ?
Fe1 N8 N9 C12 175.7(5) . . . . ?
Fe1 N8 N9 B019 -1.2(8) . . . . ?
Fe1 N8 C10 C11 -176.3(5) . . . . ?
O1 N10 C18 C17 1.7(11) . . . . ?
O1 N10 C18 C19 179.2(7) . . . . ?
O1 N10 C22 C21 179.3(7) . . . . ?
O2 N11 C13 C14 -177.2(7) . . . . ?
O2 N11 C17 C16 176.7(7) . . . . ?
O2 N11 C17 C18 -0.1(11) . . . . ?
N4 N5 C6 C5 -0.2(8) . . . . ?
N4 N5 B019 N7 57.6(8) . . . . ?
N4 N5 B019 N9 -56.3(8) . . . . ?
N4 C4 C5 C6 -0.4(9) . . . . ?
N5 N4 C4 C5 0.3(8) . . . . ?
N6 N7 C9 C8 0.6(8) . . . . ?
N6 N7 B019 N5 -57.7(8) . . . . ?
N6 N7 B019 N9 55.3(8) . . . . ?
N6 C7 C8 C9 0.6(8) . . . . ?
N7 N6 C7 C8 -0.2(8) . . . . ?
N8 N9 C12 C11 1.7(8) . . . . ?
N8 N9 B019 N5 57.6(8) . . . . ?
N8 N9 B019 N7 -55.2(8) . . . . ?
N8 C10 C11 C12 1.7(9) . . . . ?
N9 N8 C10 C11 -0.7(8) . . . . ?
N10 C18 C19 C20 1.7(14) . . . . ?
N11 C13 C14 C15 0.2(13) . . . . ?
N11 C17 C18 N10 -64.2(10) . . . . ?
N11 C17 C18 C19 118.4(9) . . . . ?
C4 N4 N5 C6 -0.1(8) . . . . ?
C4 N4 N5 B019 179.2(6) . . . . ?
C4 C5 C6 N5 0.3(9) . . . . ?
C6 N5 B019 N7 -123.4(8) . . . . ?
C6 N5 B019 N9 122.8(8) . . . . ?
C7 N6 N7 C9 -0.2(8) . . . . ?
C7 N6 N7 B019 -179.0(6) . . . . ?
C7 C8 C9 N7 -0.7(8) . . . . ?
C9 N7 B019 N5 123.9(8) . . . . ?
C9 N7 B019 N9 -123.1(8) . . . . ?
C10 N8 N9 C12 -0.6(8) . . . . ?
C10 N8 N9 B019 -177.4(6) . . . . ?
C10 C11 C12 N9 -2.0(9) . . . . ?
C12 N9 B019 N5 -118.4(8) . . . . ?
C12 N9 B019 N7 128.8(8) . . . . ?
C13 N11 C17 C16 -0.7(12) . . . . ?
C13 N11 C17 C18 -177.5(7) . . . . ?
C13 C14 C15 C16 -0.4(13) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C15 C16 C17 N11 0.6(12) . . . . ?
C15 C16 C17 C18 177.2(8) . . . . ?
C16 C17 C18 N10 119.1(9) . . . . ?
C16 C17 C18 C19 -58.3(12) . . . . ?
C17 N11 C13 C14 0.3(12) . . . . ?
C17 C18 C19 C20 179.2(9) . . . . ?
C18 N10 C22 C21 -0.5(12) . . . . ?
C18 C19 C20 C21 -1.0(15) . . . . ?
C19 C20 C21 C22 -0.4(15) . . . . ?
C20 C21 C22 N10 1.2(13) . . . . ?
C22 N10 C18 C17 -178.5(7) . . . . ?
C22 N10 C18 C19 -1.0(12) . . . . ?
B019 N5 C6 C5 -179.3(7) . . . . ?
B019 N7 C9 C8 179.1(7) . . . . ?
B019 N9 C12 C11 178.0(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.801(3)
2 0.199(3)
