#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:31:40 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707862.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_7707862
loop_
_publ_author_name
'Basak, Dipmalya'
'Smythe, Lucy'
'Herchel, Radovan'
'Murrie, Mark'
'Nemec, Ivan'
'Ray, Debashis'
_publ_section_title
;
 From tetranuclear to pentanuclear [Co-Ln] (Ln = Gd, Tb, Dy, Ho) complexes
 across the lanthanide series: effect of varying sequence of ligand
 addition.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11861
_journal_page_last               11877
_journal_paper_doi               10.1039/d1dt02038b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H88 Co2 N4 O20 Tb2, 2(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C54 H116 Co2 N4 O32 Tb2'
_chemical_formula_weight         1769.23
_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_method           SHELXL-2014/7
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.50(2)
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                101.78(2)
_cell_formula_units_Z            1
_cell_length_a                   9.070(7)
_cell_length_b                   14.082(10)
_cell_length_c                   15.886(13)
_cell_measurement_reflns_used    14501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.399
_cell_measurement_theta_min      2.976
_cell_volume                     1850(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14501
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       Block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.123
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0758
_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)+43.1871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5466
_reflns_number_total             6376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02038b2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7707862--7707866.cif.'
_cod_database_code               7707862
_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.
;
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 0.49382(6) 0.56423(4) 0.42283(3) 0.02518(18) Uani 1 1 d . . . . .
Co1 Co 0.43429(15) 0.27580(11) 0.36606(9) 0.0232(3) Uani 1 1 d . . . . .
O7 O 0.4605(8) 0.4547(6) 0.2768(4) 0.0300(17) Uani 1 1 d . . . . .
O3 O 0.6488(7) 0.4562(6) 0.4638(4) 0.0226(15) Uani 1 1 d . . . . .
O4 O 0.3513(8) 0.3860(6) 0.4160(4) 0.0237(15) Uani 1 1 d . . . . .
O6 O 0.3798(8) 0.2834(6) 0.2471(4) 0.0279(16) Uani 1 1 d . . . . .
O5 O 0.4806(8) 0.2648(6) 0.4842(5) 0.0304(17) Uani 1 1 d . . . . .
O1W O 0.2400(8) 0.5655(6) 0.3542(5) 0.0312(17) Uani 1 1 d . . . . .
H1WA H 0.2235 0.5391 0.2958 0.047 Uiso 1 1 d R U . . .
H1WB H 0.2355 0.6287 0.3635 0.047 Uiso 1 1 d R U . . .
O8 O 0.7362(8) 0.6247(7) 0.3880(5) 0.0343(19) Uani 1 1 d . . . . .
O9 O 0.5419(8) 0.6658(6) 0.3197(4) 0.0306(17) Uani 1 1 d . . . . .
O1 O 0.5197(9) 0.1665(6) 0.3193(5) 0.0359(18) Uani 1 1 d . . . . .
N1 N 0.6261(9) 0.3696(6) 0.3942(5) 0.0223(18) Uani 1 1 d . . . . .
O2 O 0.4959(10) 0.0038(6) 0.1841(5) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.2313(10) 0.1770(7) 0.3469(6) 0.029(2) Uani 1 1 d . . . . .
O2W O 0.0316(11) 0.6055(10) 0.4536(7) 0.067(3) Uani 1 1 d G . . . .
H2WA H -0.0551 0.6066 0.4215 0.101 Uiso 1 1 d G U . . .
H2WB H 0.0257 0.5406 0.4429 0.101 Uiso 1 1 d G U . . .
C9 C 0.1862(12) 0.3478(9) 0.3847(8) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.1546 0.3494 0.3225 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1364 0.3929 0.4239 0.038 Uiso 1 1 calc R U . . .
C1 C 0.6089(13) 0.1788(10) 0.2634(7) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.6812(13) 0.6639(10) 0.3300(7) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.3823(13) 0.1737(9) 0.4865(7) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.3237 0.1929 0.5332 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4480 0.1319 0.5056 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7329(11) 0.3619(9) 0.3509(7) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.8246 0.4167 0.3696 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6007(13) 0.0913(10) 0.1903(7) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.7186(12) 0.2727(9) 0.2747(7) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.2673(17) 0.1073(12) 0.3983(10) 0.055(4) Uani 1 1 d . . . . .
H12A H 0.3126 0.0555 0.3631 0.066 Uiso 1 1 calc R U . . .
H12B H 0.1716 0.0711 0.4104 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6904(14) 0.0992(10) 0.1279(7) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.6802 0.0413 0.0767 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3499(14) 0.3472(9) 0.1221(7) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.7961(15) 0.1935(11) 0.1414(8) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.8592 0.1986 0.0998 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8086(14) 0.2775(10) 0.2134(8) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.8807 0.3405 0.2215 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1619(15) 0.1153(10) 0.2499(9) 0.050(4) Uani 1 1 d . . . . .
H13A H 0.2434 0.0894 0.2235 0.060 Uiso 1 1 calc R U . . .
H13B H 0.1299 0.1615 0.2181 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4913(17) -0.0892(11) 0.1184(8) 0.049(3) Uani 1 1 d . . . . .
H7C H 0.4590 -0.0848 0.0579 0.073 Uiso 1 1 calc R U . . .
H7D H 0.4171 -0.1460 0.1255 0.073 Uiso 1 1 calc R U . . .
H7E H 0.5945 -0.1013 0.1262 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1327(15) 0.2416(10) 0.3852(11) 0.051(4) Uani 1 1 d . . . . .
H10A H 0.0242 0.2113 0.3495 0.061 Uiso 1 1 calc R U . . .
H10B H 0.1351 0.2428 0.4481 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0232(15) 0.0244(10) 0.2311(9) 0.047(3) Uani 1 1 d . . . . .
H14A H -0.0640 0.0491 0.2511 0.056 Uiso 1 1 calc R U . . .
H14B H 0.0507 -0.0209 0.2652 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8595(19) 0.6284(18) 0.2318(11) 0.086(7) Uani 1 1 d . . . . .
H25A H 0.9249 0.6118 0.2781 0.129 Uiso 1 1 calc R U . . .
H25B H 0.9235 0.6554 0.1954 0.129 Uiso 1 1 calc R U . . .
H25C H 0.7798 0.5662 0.1927 0.129 Uiso 1 1 calc R U . . .
C20 C 0.1829(17) 0.3507(14) 0.1055(10) 0.063(4) Uani 1 1 d . . . . .
H20A H 0.1431 0.3387 0.0411 0.095 Uiso 1 1 calc R U . . .
H20B H 0.1757 0.4183 0.1410 0.095 Uiso 1 1 calc R U . . .
H20C H 0.1214 0.2974 0.1235 0.095 Uiso 1 1 calc R U . . .
C23 C 0.7828(16) 0.7080(13) 0.2765(9) 0.053(4) Uani 1 1 d . . . . .
C21 C 0.356(2) 0.2421(13) 0.0657(9) 0.068(5) Uani 1 1 d . . . . .
H21A H 0.2880 0.1890 0.0806 0.103 Uiso 1 1 calc R U . . .
H21B H 0.4630 0.2362 0.0785 0.103 Uiso 1 1 calc R U . . .
H21C H 0.3224 0.2332 0.0014 0.103 Uiso 1 1 calc R U . . .
C26 C 0.9034(19) 0.8018(15) 0.3427(12) 0.075(5) Uani 1 1 d . . . . .
H26A H 0.8518 0.8525 0.3717 0.113 Uiso 1 1 calc R U . . .
H26B H 0.9730 0.8318 0.3105 0.113 Uiso 1 1 calc R U . . .
H26C H 0.9634 0.7818 0.3888 0.113 Uiso 1 1 calc R U . . .
C24 C 0.682(2) 0.7350(18) 0.2018(12) 0.089(7) Uani 1 1 d . . . . .
H24A H 0.6068 0.6724 0.1600 0.133 Uiso 1 1 calc R U . . .
H24B H 0.7495 0.7655 0.1687 0.133 Uiso 1 1 calc R U . . .
H24C H 0.6277 0.7841 0.2299 0.133 Uiso 1 1 calc R U . . .
C16 C 0.079(2) -0.0944(16) 0.0971(13) 0.098(8) Uani 1 1 d . . . . .
H16A H 0.1754 -0.0472 0.0976 0.147 Uiso 1 1 calc R U . . .
H16B H 0.0318 -0.1415 0.0354 0.147 Uiso 1 1 calc R U . . .
H16C H 0.1023 -0.1340 0.1370 0.147 Uiso 1 1 calc R U . . .
C15 C -0.0262(18) -0.0367(12) 0.1282(11) 0.066(5) Uani 1 1 d . . . . .
H15A H -0.1303 -0.0845 0.1144 0.079 Uiso 1 1 calc R U . . .
H15B H -0.0344 0.0120 0.0945 0.079 Uiso 1 1 calc R U . . .
C19 C 0.444(2) 0.4330(15) 0.0970(9) 0.077(5) Uani 1 1 d . . . . .
H19A H 0.5545 0.4370 0.1144 0.115 Uiso 1 1 calc R U . . .
H19B H 0.4253 0.4984 0.1288 0.115 Uiso 1 1 calc R U . . .
H19C H 0.4129 0.4188 0.0317 0.115 Uiso 1 1 calc R U . . .
O10 O 0.1043(14) 0.5894(12) 0.0505(8) 0.090(4) Uani 1 1 d . . . . .
H10 H 0.1519 0.6103 0.1051 0.134 Uiso 1 1 calc R U . . .
O4W O 0.295(2) 0.8555(15) 0.3487(14) 0.113(5) Uani 1 1 d G . . . .
H4WA H 0.2261 0.8833 0.3701 0.169 Uiso 1 1 d G U . . .
H4WB H 0.3352 0.8951 0.3204 0.169 Uiso 1 1 d G U . . .
C28 C 0.203(2) 0.6195(16) -0.0006(12) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.2597 0.6920 0.0291 0.121 Uiso 1 1 calc R U . . .
H28B H 0.1431 0.6102 -0.0609 0.121 Uiso 1 1 calc R U . . .
H28C H 0.2776 0.5775 -0.0062 0.121 Uiso 1 1 calc R U . . .
O5W O 0.7568(19) 0.1907(14) 0.4866(12) 0.121(6) Uani 1 1 d G . . . .
H5WA H 0.6769 0.2143 0.4753 0.181 Uiso 1 1 d G U . . .
H5WB H 0.8347 0.2366 0.4842 0.181 Uiso 1 1 d G U . . .
C17 C 0.4046(12) 0.3656(9) 0.2236(7) 0.029(2) Uiso 1 1 d . . . A 2
O6W O 0.5788(17) 0.9778(9) 0.3626(9) 0.138(7) Uani 1 1 d G . . . .
H6WA H 0.5501 1.0039 0.3211 0.207 Uiso 1 1 d G U . . .
H6WB H 0.6783 1.0051 0.3816 0.207 Uiso 1 1 d G U . . .
O3W O 0.2668(11) 0.6729(8) 0.2313(6) 0.066(3) Uani 1 1 d G . . . .
H3WA H 0.3568 0.6610 0.2443 0.099 Uiso 1 1 d G U . . .
H3WB H 0.2812 0.7372 0.2620 0.099 Uiso 1 1 d G U . . .
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'
Co Co 0.3494 0.9721 '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
O7 Tb1 O5 146.1(3) . 2_666 ?
O7 Tb1 O1W 78.8(3) . . ?
O5 Tb1 O1W 86.3(3) 2_666 . ?
O7 Tb1 O8 77.8(3) . . ?
O5 Tb1 O8 88.7(3) 2_666 . ?
O1W Tb1 O8 128.9(2) . . ?
O7 Tb1 O3 83.8(2) . . ?
O5 Tb1 O3 123.4(2) 2_666 . ?
O1W Tb1 O3 144.0(3) . . ?
O8 Tb1 O3 76.3(2) . . ?
O7 Tb1 O3 129.2(3) . 2_666 ?
O5 Tb1 O3 75.5(3) 2_666 2_666 ?
O1W Tb1 O3 77.7(2) . 2_666 ?
O8 Tb1 O3 148.6(2) . 2_666 ?
O3 Tb1 O3 89.8(2) . 2_666 ?
O7 Tb1 O9 69.8(3) . . ?
O5 Tb1 O9 77.1(3) 2_666 . ?
O1W Tb1 O9 76.5(2) . . ?
O8 Tb1 O9 52.9(2) . . ?
O3 Tb1 O9 126.0(2) . . ?
O3 Tb1 O9 143.3(2) 2_666 . ?
O7 Tb1 O4 143.2(2) . 2_666 ?
O5 Tb1 O4 64.6(2) 2_666 2_666 ?
O1W Tb1 O4 134.9(2) . 2_666 ?
O8 Tb1 O4 86.2(2) . 2_666 ?
O3 Tb1 O4 60.2(2) . 2_666 ?
O3 Tb1 O4 62.6(2) 2_666 2_666 ?
O9 Tb1 O4 124.4(2) . 2_666 ?
O7 Tb1 O4 72.7(3) . . ?
O5 Tb1 O4 135.4(2) 2_666 . ?
O1W Tb1 O4 82.2(2) . . ?
O8 Tb1 O4 131.1(3) . . ?
O3 Tb1 O4 62.6(2) . . ?
O3 Tb1 O4 59.9(2) 2_666 . ?
O9 Tb1 O4 139.7(2) . . ?
O4 Tb1 O4 94.8(2) 2_666 . ?
O7 Tb1 C22 70.3(3) . . ?
O5 Tb1 C22 83.5(3) 2_666 . ?
O1W Tb1 C22 102.3(3) . . ?
O8 Tb1 C22 26.8(3) . . ?
O3 Tb1 C22 101.1(3) . . ?
O3 Tb1 C22 159.0(3) 2_666 . ?
O9 Tb1 C22 26.2(3) . . ?
O4 Tb1 C22 107.4(3) 2_666 . ?
O4 Tb1 C22 141.0(3) . . ?
O7 Tb1 Co1 176.39(18) . 2_666 ?
O5 Tb1 Co1 34.17(17) 2_666 2_666 ?
O1W Tb1 Co1 104.53(19) . 2_666 ?
O8 Tb1 Co1 98.9(2) . 2_666 ?
O3 Tb1 Co1 94.14(16) . 2_666 ?
O3 Tb1 Co1 53.53(17) 2_666 2_666 ?
O9 Tb1 Co1 109.33(19) . 2_666 ?
O4 Tb1 Co1 34.23(16) 2_666 2_666 ?
O4 Tb1 Co1 108.92(16) . 2_666 ?
C22 Tb1 Co1 107.3(2) . 2_666 ?
O7 Tb1 Tb1 111.8(2) . 2_666 ?
O5 Tb1 Tb1 102.11(18) 2_666 2_666 ?
O1W Tb1 Tb1 114.80(18) . 2_666 ?
O8 Tb1 Tb1 115.94(17) . 2_666 ?
O3 Tb1 Tb1 45.02(16) . 2_666 ?
O3 Tb1 Tb1 44.73(16) 2_666 2_666 ?
O9 Tb1 Tb1 168.67(16) . 2_666 ?
O4 Tb1 Tb1 47.48(17) 2_666 2_666 ?
O4 Tb1 Tb1 47.28(15) . 2_666 ?
C22 Tb1 Tb1 142.7(2) . 2_666 ?
Co1 Tb1 Tb1 68.30(7) 2_666 2_666 ?
N1 Co1 O1 90.8(4) . . ?
N1 Co1 O4 88.7(3) . . ?
O1 Co1 O4 178.5(3) . . ?
N1 Co1 O5 89.1(3) . . ?
O1 Co1 O5 91.2(3) . . ?
O4 Co1 O5 87.4(3) . . ?
N1 Co1 O6 93.2(3) . . ?
O1 Co1 O6 89.0(3) . . ?
O4 Co1 O6 92.4(3) . . ?
O5 Co1 O6 177.7(3) . . ?
N1 Co1 N2 175.2(3) . . ?
O1 Co1 N2 90.4(4) . . ?
O4 Co1 N2 89.9(3) . . ?
O5 Co1 N2 86.3(3) . . ?
O6 Co1 N2 91.4(3) . . ?
N1 Co1 Tb1 70.3(2) . 2_666 ?
O1 Co1 Tb1 129.6(3) . 2_666 ?
O4 Co1 Tb1 48.9(2) . 2_666 ?
O5 Co1 Tb1 44.4(2) . 2_666 ?
O6 Co1 Tb1 136.4(2) . 2_666 ?
N2 Co1 Tb1 105.4(3) . 2_666 ?
C17 O7 Tb1 145.5(7) . . ?
N1 O3 Tb1 110.8(5) . . ?
N1 O3 Tb1 114.3(5) . 2_666 ?
Tb1 O3 Tb1 90.2(2) . 2_666 ?
C9 O4 Co1 106.4(6) . . ?
C9 O4 Tb1 126.4(6) . 2_666 ?
Co1 O4 Tb1 96.9(3) . 2_666 ?
C9 O4 Tb1 121.9(6) . . ?
Co1 O4 Tb1 117.4(3) . . ?
Tb1 O4 Tb1 85.2(2) 2_666 . ?
C17 O6 Co1 127.0(7) . . ?
C11 O5 Co1 110.1(6) . . ?
C11 O5 Tb1 126.7(7) . 2_666 ?
Co1 O5 Tb1 101.5(3) . 2_666 ?
Tb1 O1W H1WA 109.3 . . ?
Tb1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.5 . . ?
C22 O8 Tb1 95.9(6) . . ?
C22 O9 Tb1 92.3(6) . . ?
C1 O1 Co1 116.5(7) . . ?
C8 N1 O3 118.0(8) . . ?
C8 N1 Co1 126.3(7) . . ?
O3 N1 Co1 115.5(6) . . ?
C2 O2 C7 118.8(10) . . ?
C10 N2 C13 111.9(10) . . ?
C10 N2 C12 113.5(10) . . ?
C13 N2 C12 109.4(10) . . ?
C10 N2 Co1 104.6(7) . . ?
C13 N2 Co1 112.9(7) . . ?
C12 N2 Co1 104.4(8) . . ?
H2WA O2W H2WB 104.5 . . ?
O4 C9 C10 111.2(9) . . ?
O4 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
O4 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O1 C1 C2 117.3(11) . . ?
O1 C1 C6 124.5(10) . . ?
C2 C1 C6 118.1(10) . . ?
O9 C22 O8 118.5(10) . . ?
O9 C22 C23 120.7(10) . . ?
O8 C22 C23 120.7(10) . . ?
O9 C22 Tb1 61.5(6) . . ?
O8 C22 Tb1 57.3(5) . . ?
C23 C22 Tb1 175.1(10) . . ?
O5 C11 C12 115.8(9) . . ?
O5 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
O5 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N1 C8 C6 122.2(10) . . ?
N1 C8 H8 118.9 . . ?
C6 C8 H8 118.9 . . ?
O2 C2 C3 124.4(11) . . ?
O2 C2 C1 115.3(10) . . ?
C3 C2 C1 120.2(12) . . ?
C5 C6 C1 120.2(11) . . ?
C5 C6 C8 120.8(11) . . ?
C1 C6 C8 119.0(10) . . ?
N2 C12 C11 107.3(11) . . ?
N2 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
N2 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C2 C3 C4 119.5(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C20 C18 C21 107.9(12) . . ?
C20 C18 C19 108.6(12) . . ?
C21 C18 C19 112.1(13) . . ?
C20 C18 C17 106.9(10) . . ?
C21 C18 C17 111.4(10) . . ?
C19 C18 C17 109.8(10) . . ?
C5 C4 C3 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.1(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N2 C13 C14 116.1(11) . . ?
N2 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
O2 C7 H7C 109.5 . . ?
O2 C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
O2 C7 H7E 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C9 C10 N2 111.4(10) . . ?
C9 C10 H10A 109.4 . . ?
N2 C10 H10A 109.4 . . ?
C9 C10 H10B 109.3 . . ?
N2 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C13 C14 C15 109.5(11) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C23 C22 108.7(13) . . ?
C25 C23 C26 110.4(14) . . ?
C22 C23 C26 107.1(11) . . ?
C25 C23 C24 108.6(13) . . ?
C22 C23 C24 110.0(11) . . ?
C26 C23 C24 111.9(15) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C15 C14 113.6(14) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 O10 H10 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?
O7 C17 O6 125.1(10) . . ?
O7 C17 C18 119.6(10) . . ?
O6 C17 C18 115.2(9) . . ?
H6WA O6W H6WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
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 O7 2.324(7) . ?
Tb1 O5 2.381(8) 2_666 ?
Tb1 O1W 2.386(7) . ?
Tb1 O8 2.401(7) . ?
Tb1 O3 2.418(7) . ?
Tb1 O3 2.431(7) 2_666 ?
Tb1 O9 2.496(7) . ?
Tb1 O4 2.533(7) 2_666 ?
Tb1 O4 2.541(7) . ?
Tb1 C22 2.838(12) . ?
Tb1 Co1 3.338(3) 2_666 ?
Tb1 Tb1 3.436(2) 2_666 ?
Co1 N1 1.855(8) . ?
Co1 O1 1.883(8) . ?
Co1 O4 1.891(7) . ?
Co1 O5 1.913(7) . ?
Co1 O6 1.913(7) . ?
Co1 N2 1.987(9) . ?
Co1 Tb1 3.337(3) 2_666 ?
O7 C17 1.243(13) . ?
O3 N1 1.345(10) . ?
O3 Tb1 2.431(7) 2_666 ?
O4 C9 1.433(12) . ?
O4 Tb1 2.533(7) 2_666 ?
O6 C17 1.302(13) . ?
O5 C11 1.418(14) . ?
O5 Tb1 2.381(8) 2_666 ?
O1W H1WA 0.8709 . ?
O1W H1WB 0.8708 . ?
O8 C22 1.285(13) . ?
O9 C22 1.254(13) . ?
O1 C1 1.319(13) . ?
N1 C8 1.282(13) . ?
O2 C2 1.362(15) . ?
O2 C7 1.411(14) . ?
N2 C10 1.482(15) . ?
N2 C13 1.490(15) . ?
N2 C12 1.495(17) . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8702 . ?
C9 C10 1.478(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 C2 1.413(16) . ?
C1 C6 1.428(17) . ?
C22 C23 1.511(17) . ?
C11 C12 1.518(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 C6 1.441(15) . ?
C8 H8 0.9500 . ?
C2 C3 1.394(17) . ?
C6 C5 1.377(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 C4 1.407(19) . ?
C3 H3 0.9500 . ?
C18 C20 1.508(19) . ?
C18 C21 1.516(17) . ?
C18 C19 1.52(2) . ?
C18 C17 1.537(15) . ?
C4 C5 1.363(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C13 C14 1.520(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 C15 1.555(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C25 C23 1.51(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C26 1.51(2) . ?
C23 C24 1.557(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C16 C15 1.44(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O10 C28 1.39(2) . ?
O10 H10 0.8400 . ?
O4W H4WA 0.8700 . ?
O4W H4WB 0.8701 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5W H5WA 0.8700 . ?
O5W H5WB 0.8700 . ?
O6W H6WA 0.8701 . ?
O6W H6WB 0.8699 . ?
O3W H3WA 0.8700 . ?
O3W H3WB 0.8699 . ?
