#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:46:07 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716565.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_7716565
loop_
_publ_author_name
'Cabrosi, Daiana'
'Mecchia Ortiz, Juan H.'
'Carrella, Luca M.'
'Rentschler, Eva'
'Alborés, Pablo'
_publ_section_title
;
 SMM features of a large lanthanide family of butterfly CrIII2LnIII2
 pivalate complexes (Ln = Gd, Tb, Dy, Ho, Er, Tm and Yb).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12189
_journal_page_last               12198
_journal_paper_doi               10.1039/d4dt01492h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C44 H86 Cr2 N2 O20 Tb2'
_chemical_formula_weight         1384.98
_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
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.975(3)
_cell_angle_beta                 90.898(3)
_cell_angle_gamma                94.388(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1421(5)
_cell_length_b                   11.3002(4)
_cell_length_c                   12.3000(3)
_cell_measurement_reflns_used    13573
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1890
_cell_measurement_theta_min      3.8520
_cell_volume                     1483.41(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30931
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.671
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.002
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_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)+(0.0569P)²+5.2438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5773
_reflns_number_total             6431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01492h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7716565--7716569.cif.'
_cod_original_cell_volume        1483.41(9)
_cod_database_code               7716565
_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
C1 C 0.2994(7) 0.7310(8) 0.5394(5) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.3242 0.8061 0.5984 0.076 Uiso 1 1 calc R U . . .
H1B H 0.2190 0.7385 0.5122 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3849(7) 0.7178(8) 0.4429(5) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.3874 0.7931 0.4194 0.079 Uiso 1 1 calc R U . . .
H2B H 0.4649 0.7121 0.4722 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2346(6) 0.6078(10) 0.2968(5) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.1842 0.5532 0.3290 0.089 Uiso 1 1 calc R U . . .
H3B H 0.2071 0.6898 0.3241 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2154(6) 0.5683(10) 0.1774(6) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.1786 0.4842 0.1566 0.093 Uiso 1 1 calc R U . . .
H4B H 0.1583 0.6195 0.1563 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3874(10) 0.4959(8) 0.3622(7) 0.087(3) Uani 1 1 d . U . . .
H5A H 0.4312 0.5160 0.4346 0.104 Uiso 1 1 calc R U . . .
H5B H 0.3121 0.4504 0.3698 0.104 Uiso 1 1 calc R U . . .
C6 C 0.4530(11) 0.4184(8) 0.2838(8) 0.101(4) Uani 1 1 d . U . . .
H6A H 0.5201 0.3976 0.3242 0.121 Uiso 1 1 calc R U . . .
H6B H 0.4023 0.3426 0.2520 0.121 Uiso 1 1 calc R U . . .
C7 C 0.7210(5) 0.6615(5) 0.2803(4) 0.0351(11) Uani 1 1 d . . . . .
C8 C 0.8224(11) 0.7388(14) 0.3578(12) 0.129(3) Uani 1 1 d . U . . .
C9 C 0.8162(11) 0.7187(13) 0.4660(11) 0.133(3) Uani 1 1 d . U . . .
H9A H 0.7339 0.7166 0.4877 0.200 Uiso 1 1 calc R U . . .
H9B H 0.8477 0.6413 0.4639 0.200 Uiso 1 1 calc R U . . .
H9C H 0.8629 0.7844 0.5200 0.200 Uiso 1 1 calc R U . . .
C10 C 0.9323(10) 0.7474(13) 0.2980(11) 0.132(3) Uani 1 1 d . U . . .
H10A H 0.9135 0.7613 0.2263 0.198 Uiso 1 1 calc R U . . .
H10B H 0.9857 0.8148 0.3421 0.198 Uiso 1 1 calc R U . . .
H10C H 0.9705 0.6718 0.2859 0.198 Uiso 1 1 calc R U . . .
C11 C 0.7935(11) 0.8804(13) 0.3943(11) 0.131(3) Uani 1 1 d . U . . .
H11A H 0.7938 0.9113 0.3289 0.197 Uiso 1 1 calc R U . . .
H11B H 0.7156 0.8872 0.4268 0.197 Uiso 1 1 calc R U . . .
H11C H 0.8536 0.9279 0.4490 0.197 Uiso 1 1 calc R U . . .
C12 C 0.3989(5) 0.8514(5) 0.1501(4) 0.0339(11) Uani 1 1 d . . . . .
C13 C 0.3692(7) 0.9848(6) 0.1948(5) 0.0630(17) Uani 1 1 d D U . . .
C14A C 0.2418(14) 0.9724(16) 0.2404(15) 0.097(3) Uani 0.5 1 d D U P A 1
H14A H 0.2441 0.9305 0.2984 0.145 Uiso 0.5 1 calc R U P A 1
H14B H 0.2147 1.0531 0.2713 0.145 Uiso 0.5 1 calc R U P A 1
H14C H 0.1873 0.9259 0.1797 0.145 Uiso 0.5 1 calc R U P A 1
C15A C 0.3675(17) 1.0505(13) 0.1032(12) 0.087(3) Uani 0.5 1 d D U P A 1
H15A H 0.3098 1.0070 0.0443 0.131 Uiso 0.5 1 calc R U P A 1
H15B H 0.3457 1.1332 0.1348 0.131 Uiso 0.5 1 calc R U P A 1
H15C H 0.4460 1.0531 0.0725 0.131 Uiso 0.5 1 calc R U P A 1
C16A C 0.4610(16) 1.0560(16) 0.2859(14) 0.106(4) Uani 0.5 1 d D U P A 1
H16A H 0.4638 1.0160 0.3453 0.159 Uiso 0.5 1 calc R U P A 1
H16B H 0.5389 1.0585 0.2540 0.159 Uiso 0.5 1 calc R U P A 1
H16C H 0.4386 1.1387 0.3163 0.159 Uiso 0.5 1 calc R U P A 1
C14B C 0.2586(15) 1.0086(17) 0.1372(15) 0.106(4) Uani 0.5 1 d D U P A 2
H14D H 0.2668 0.9825 0.0567 0.159 Uiso 0.5 1 calc R U P A 2
H14E H 0.1900 0.9633 0.1571 0.159 Uiso 0.5 1 calc R U P A 2
H14F H 0.2478 1.0953 0.1607 0.159 Uiso 0.5 1 calc R U P A 2
C15B C 0.4795(15) 1.0575(15) 0.1696(15) 0.097(3) Uani 0.5 1 d D U P A 2
H15D H 0.4951 1.0292 0.0904 0.145 Uiso 0.5 1 calc R U P A 2
H15E H 0.4661 1.1436 0.1889 0.145 Uiso 0.5 1 calc R U P A 2
H15F H 0.5476 1.0460 0.2133 0.145 Uiso 0.5 1 calc R U P A 2
C16B C 0.3454(17) 1.0281(13) 0.3157(11) 0.087(3) Uani 0.5 1 d D U P A 2
H16D H 0.4132 1.0159 0.3594 0.131 Uiso 0.5 1 calc R U P A 2
H16E H 0.3327 1.1143 0.3352 0.131 Uiso 0.5 1 calc R U P A 2
H16F H 0.2749 0.9823 0.3316 0.131 Uiso 0.5 1 calc R U P A 2
C17 C 0.8258(5) 0.2960(5) 0.1284(4) 0.0351(11) Uani 1 1 d . . . . .
C18 C 0.9279(5) 0.2312(6) 0.1634(5) 0.0434(13) Uani 1 1 d . . . . .
C19 C 0.8796(8) 0.1098(9) 0.1863(9) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.8389 0.0567 0.1192 0.130 Uiso 1 1 calc R U . . .
H19B H 0.9455 0.0698 0.2076 0.130 Uiso 1 1 calc R U . . .
H19C H 0.8243 0.1271 0.2466 0.130 Uiso 1 1 calc R U . . .
C20 C 0.9914(7) 0.3147(10) 0.2671(7) 0.082(3) Uani 1 1 d . . . . .
H20A H 1.0561 0.2743 0.2897 0.124 Uiso 1 1 calc R U . . .
H20B H 1.0231 0.3894 0.2513 0.124 Uiso 1 1 calc R U . . .
H20C H 0.9357 0.3343 0.3270 0.124 Uiso 1 1 calc R U . . .
C21 C 1.0176(7) 0.2037(10) 0.0656(8) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.9772 0.1500 -0.0014 0.126 Uiso 1 1 calc R U . . .
H21B H 1.0470 0.2797 0.0509 0.126 Uiso 1 1 calc R U . . .
H21C H 1.0840 0.1645 0.0871 0.126 Uiso 1 1 calc R U . . .
C22 C 0.6383(5) 0.7048(5) 0.0454(5) 0.0375(11) Uani 1 1 d . . . . .
H22A H 0.6680 0.6787 -0.0296 0.056 Uiso 1 1 calc R U . . .
H22B H 0.6011 0.7807 0.0547 0.056 Uiso 1 1 calc R U . . .
H22C H 0.7040 0.7175 0.0998 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3587(4) 0.6121(4) 0.3408(3) 0.0336(9) Uani 1 1 d . . . . .
O2 O 0.3169(3) 0.5721(3) 0.1151(3) 0.0289(7) Uani 1 1 d . . . . .
O3 O 0.4984(3) 0.4566(3) 0.1961(3) 0.0301(7) Uani 1 1 d . U . . .
O4 O 0.6148(3) 0.6928(3) 0.3017(3) 0.0359(8) Uani 1 1 d . . . . .
O5 O 0.7479(3) 0.5728(4) 0.2020(3) 0.0404(9) Uani 1 1 d . . . . .
O6 O 0.4337(3) 0.8014(3) 0.2248(3) 0.0351(8) Uani 1 1 d . . . . .
O7 O 0.3896(4) 0.7993(3) 0.0463(3) 0.0397(8) Uani 1 1 d . . . . .
O8 O 0.7291(3) 0.3024(4) 0.1833(3) 0.0397(9) Uani 1 1 d . . . . .
O9 O 0.8374(3) 0.3458(4) 0.0498(3) 0.0422(9) Uani 1 1 d . . . . .
O10 O 0.5507(3) 0.6110(3) 0.0621(3) 0.0271(7) Uani 1 1 d . . . . .
Cr1 Cr 0.46719(7) 0.62720(7) 0.20457(6) 0.02490(16) Uani 1 1 d . . . . .
Tb1 Tb 0.63792(2) 0.41279(2) 0.06055(2) 0.02679(9) Uani 1 1 d . . . . .
O1 O 0.2967(9) 0.6345(8) 0.5833(5) 0.122(3) Uani 1 1 d D . . . .
H1O H 0.287(13) 0.665(13) 0.662(3) 0.183 Uiso 1 1 d D 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'
Cr Cr 0.3209 0.6236 '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
O1 C1 C2 112.2(7) . . ?
O1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 117.8(6) . . ?
N1 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
N1 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 116.9(5) . . ?
C4 C3 H3A 108.1 . . ?
N1 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
N1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
O2 C4 C3 115.7(6) . . ?
O2 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
O2 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 N1 117.9(6) . . ?
C6 C5 H5A 107.8 . . ?
N1 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
N1 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
O3 C6 C5 119.4(6) . . ?
O3 C6 H6A 107.5 . . ?
C5 C6 H6A 107.5 . . ?
O3 C6 H6B 107.5 . . ?
C5 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
O5 C7 O4 125.4(5) . . ?
O5 C7 C8 117.8(7) . . ?
O4 C7 C8 116.8(7) . . ?
C9 C8 C10 124.9(13) . . ?
C9 C8 C7 110.0(10) . . ?
C10 C8 C7 111.9(10) . . ?
C9 C8 C11 97.5(11) . . ?
C10 C8 C11 100.4(12) . . ?
C7 C8 C11 109.6(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 124.9(5) . . ?
O7 C12 C13 119.8(5) . . ?
O6 C12 C13 115.3(5) . . ?
C16B C13 C14B 104.1(9) . . ?
C16B C13 C15B 109.5(8) . . ?
C14B C13 C15B 111.6(8) . . ?
C15A C13 C16A 107.9(9) . . ?
C16B C13 C12 116.8(7) . . ?
C14B C13 C12 111.6(9) . . ?
C15B C13 C12 103.4(8) . . ?
C15A C13 C12 112.5(7) . . ?
C16A C13 C12 110.4(9) . . ?
C15A C13 C14A 110.3(8) . . ?
C16A C13 C14A 112.7(8) . . ?
C12 C13 C14A 103.1(8) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O9 C17 O8 120.5(5) . . ?
O9 C17 C18 120.7(5) . . ?
O8 C17 C18 118.7(5) . . ?
O9 C17 Tb1 58.8(3) . . ?
O8 C17 Tb1 61.8(3) . . ?
C18 C17 Tb1 179.1(4) . . ?
C20 C18 C17 109.0(6) . . ?
C20 C18 C19 110.1(7) . . ?
C17 C18 C19 110.7(5) . . ?
C20 C18 C21 109.1(6) . . ?
C17 C18 C21 108.3(5) . . ?
C19 C18 C21 109.7(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 . . ?
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 . . ?
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 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 N1 C3 113.0(7) . . ?
C5 N1 C2 111.1(6) . . ?
C3 N1 C2 111.3(6) . . ?
C5 N1 Cr1 104.5(3) . . ?
C3 N1 Cr1 104.4(3) . . ?
C2 N1 Cr1 112.2(4) . . ?
C4 O2 Cr1 115.0(3) . . ?
C4 O2 Tb1 137.7(4) . 2_665 ?
Cr1 O2 Tb1 104.45(14) . 2_665 ?
C6 O3 Cr1 112.8(4) . . ?
C6 O3 Tb1 141.8(4) . . ?
Cr1 O3 Tb1 103.25(14) . . ?
C7 O4 Cr1 126.5(3) . . ?
C7 O5 Tb1 135.1(4) . . ?
C12 O6 Cr1 128.1(3) . . ?
C12 O7 Tb1 132.7(3) . 2_665 ?
C17 O8 Tb1 91.0(3) . . ?
C17 O9 Tb1 94.7(3) . . ?
C22 O10 Cr1 122.9(3) . . ?
C22 O10 Tb1 113.7(3) . . ?
Cr1 O10 Tb1 95.45(12) . . ?
C22 O10 Tb1 112.5(3) . 2_665 ?
Cr1 O10 Tb1 95.61(13) . 2_665 ?
Tb1 O10 Tb1 114.91(12) . 2_665 ?
O2 Cr1 O3 91.42(15) . . ?
O2 Cr1 O10 88.24(14) . . ?
O3 Cr1 O10 88.85(14) . . ?
O2 Cr1 O6 90.01(15) . . ?
O3 Cr1 O6 175.91(14) . . ?
O10 Cr1 O6 95.03(14) . . ?
O2 Cr1 O4 176.19(15) . . ?
O3 Cr1 O4 91.60(15) . . ?
O10 Cr1 O4 94.14(14) . . ?
O6 Cr1 O4 86.82(16) . . ?
O2 Cr1 N1 83.51(15) . . ?
O3 Cr1 N1 84.02(16) . . ?
O10 Cr1 N1 168.94(16) . . ?
O6 Cr1 N1 92.33(16) . . ?
O4 Cr1 N1 94.50(16) . . ?
O2 Cr1 Tb1 98.85(10) . . ?
O3 Cr1 Tb1 41.76(9) . . ?
O10 Cr1 Tb1 48.51(9) . . ?
O6 Cr1 Tb1 141.65(11) . . ?
O4 Cr1 Tb1 84.95(11) . . ?
N1 Cr1 Tb1 125.61(12) . . ?
O2 Cr1 Tb1 41.18(9) . 2_665 ?
O3 Cr1 Tb1 99.50(10) . 2_665 ?
O10 Cr1 Tb1 48.59(10) . 2_665 ?
O6 Cr1 Tb1 84.09(10) . 2_665 ?
O4 Cr1 Tb1 140.29(11) . 2_665 ?
N1 Cr1 Tb1 124.38(12) . 2_665 ?
Tb1 Cr1 Tb1 78.806(16) . 2_665 ?
O2 Tb1 O3 143.20(12) 2_665 . ?
O2 Tb1 O5 110.53(13) 2_665 . ?
O3 Tb1 O5 79.35(13) . . ?
O2 Tb1 O7 79.31(12) 2_665 2_665 ?
O3 Tb1 O7 110.65(13) . 2_665 ?
O5 Tb1 O7 149.41(13) . 2_665 ?
O2 Tb1 O9 80.41(12) 2_665 . ?
O3 Tb1 O9 135.94(12) . . ?
O5 Tb1 O9 77.25(14) . . ?
O7 Tb1 O9 76.03(14) 2_665 . ?
O2 Tb1 O8 131.66(12) 2_665 . ?
O3 Tb1 O8 84.78(12) . . ?
O5 Tb1 O8 76.34(14) . . ?
O7 Tb1 O8 75.96(13) 2_665 . ?
O9 Tb1 O8 53.67(12) . . ?
O2 Tb1 O10 79.12(11) 2_665 . ?
O3 Tb1 O10 70.00(11) . . ?
O5 Tb1 O10 72.81(12) . . ?
O7 Tb1 O10 137.63(12) 2_665 . ?
O9 Tb1 O10 134.58(12) . . ?
O8 Tb1 O10 143.01(12) . . ?
O2 Tb1 O10 69.10(11) 2_665 2_665 ?
O3 Tb1 O10 79.82(11) . 2_665 ?
O5 Tb1 O10 137.26(12) . 2_665 ?
O7 Tb1 O10 73.25(12) 2_665 2_665 ?
O9 Tb1 O10 139.88(12) . 2_665 ?
O8 Tb1 O10 137.74(12) . 2_665 ?
O10 Tb1 O10 65.09(12) . 2_665 ?
O2 Tb1 C17 105.64(13) 2_665 . ?
O3 Tb1 C17 111.16(13) . . ?
O5 Tb1 C17 75.98(15) . . ?
O7 Tb1 C17 73.46(15) 2_665 . ?
O9 Tb1 C17 26.49(14) . . ?
O8 Tb1 C17 27.20(14) . . ?
O10 Tb1 C17 147.95(14) . . ?
O10 Tb1 C17 146.69(13) 2_665 . ?
O2 Tb1 Cr1 114.68(8) 2_665 . ?
O3 Tb1 Cr1 34.98(8) . . ?
O5 Tb1 Cr1 66.61(9) . . ?
O7 Tb1 Cr1 137.17(10) 2_665 . ?
O9 Tb1 Cr1 143.71(10) . . ?
O8 Tb1 Cr1 111.74(9) . . ?
O10 Tb1 Cr1 36.05(7) . . ?
O10 Tb1 Cr1 74.98(7) 2_665 . ?
C17 Tb1 Cr1 132.08(11) . . ?
O2 Tb1 Cr1 34.38(8) 2_665 2_665 ?
O3 Tb1 Cr1 115.20(9) . 2_665 ?
O5 Tb1 Cr1 136.63(10) . 2_665 ?
O7 Tb1 Cr1 66.82(9) 2_665 2_665 ?
O9 Tb1 Cr1 107.45(9) . 2_665 ?
O8 Tb1 Cr1 141.91(9) . 2_665 ?
O10 Tb1 Cr1 74.83(7) . 2_665 ?
O10 Tb1 Cr1 35.81(7) 2_665 2_665 ?
C17 Tb1 Cr1 126.69(11) . 2_665 ?
Cr1 Tb1 Cr1 101.194(16) . 2_665 ?
C1 O1 H1O 107(9) . . ?
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
C1 O1 1.342(11) . ?
C1 C2 1.516(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.482(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.419(9) . ?
C3 N1 1.469(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.381(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.373(10) . ?
C5 N1 1.466(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.359(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.243(6) . ?
C7 O4 1.271(6) . ?
C7 C8 1.519(11) . ?
C8 C9 1.413(18) . ?
C8 C10 1.449(17) . ?
C8 C11 1.598(19) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.249(6) . ?
C12 O6 1.273(6) . ?
C12 C13 1.520(7) . ?
C13 C16B 1.467(12) . ?
C13 C14B 1.490(14) . ?
C13 C15B 1.511(14) . ?
C13 C15A 1.511(12) . ?
C13 C16A 1.515(14) . ?
C13 C14A 1.545(14) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 O9 1.249(6) . ?
C17 O8 1.276(6) . ?
C17 C18 1.517(7) . ?
C17 Tb1 2.792(5) . ?
C18 C20 1.492(11) . ?
C18 C19 1.534(11) . ?
C18 C21 1.556(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.445(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.118(4) . ?
O2 Cr1 1.951(3) . ?
O2 Tb1 2.275(3) 2_665 ?
O3 Cr1 1.960(3) . ?
O3 Tb1 2.277(3) . ?
O4 Cr1 1.987(4) . ?
O5 Tb1 2.379(4) . ?
O6 Cr1 1.981(4) . ?
O7 Tb1 2.389(4) 2_665 ?
O8 Tb1 2.460(4) . ?
O9 Tb1 2.396(4) . ?
O10 Cr1 1.967(3) . ?
O10 Tb1 2.504(3) . ?
O10 Tb1 2.522(3) 2_665 ?
Cr1 Tb1 3.3280(8) . ?
Cr1 Tb1 3.3464(7) 2_665 ?
Tb1 O2 2.275(3) 2_665 ?
Tb1 O7 2.389(4) 2_665 ?
Tb1 O10 2.522(3) 2_665 ?
Tb1 Cr1 3.3464(7) 2_665 ?
O1 H1O 0.94(2) . ?
