#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:54 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226642.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_7226642
loop_
_publ_author_name
'Zhang, Haifeng'
'Liu, Rui'
'Zhang, Jin'
'Li, Yahong'
'Liu, Wei'
_publ_section_title
;
 Chair-like [LnIII4CoIII2] (Ln = Dy, Eu, Gd, Tb) clusters including a
 [DyIII4CoIII2] single molecule magnet
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8246
_journal_paper_doi               10.1039/C6CE01589A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C70 H72 Co2 N10 O32 Tb4, 2(C2 H6 O)'
_chemical_formula_sum            'C74 H84 Co2 N10 O34 Tb4'
_chemical_formula_weight         2411.05
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.988(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.371(2)
_cell_length_b                   19.544(3)
_cell_length_c                   18.941(3)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.22
_cell_volume                     4443.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXL-2014/7 (Sheldrick, 2014) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         1.521
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.5803
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.715
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0470
_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)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6766
_reflns_number_total             10012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01589a2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226639--7226642.cif.
;
_cod_original_cell_volume        4443.6(13)
_cod_database_code               7226642
_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.
;
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.580
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
Tb2 Tb 0.36263(3) 0.45648(2) 0.51417(2) 0.02614(9) Uani 1 1 d . .
Tb1 Tb 0.44678(3) 0.64394(2) 0.56998(2) 0.02781(9) Uani 1 1 d . .
O1 O 0.5148(4) 0.5327(2) 0.5639(2) 0.0265(10) Uani 1 1 d . .
O13 O 0.5805(4) 0.6337(2) 0.6891(2) 0.0414(12) Uani 1 1 d . .
O11 O 0.2946(3) 0.5726(2) 0.4994(2) 0.0319(10) Uani 1 1 d . .
O16 O 0.4433(4) 0.7475(2) 0.6353(2) 0.0418(12) Uani 1 1 d . .
O7 O 0.1581(4) 0.4418(3) 0.4738(3) 0.0493(13) Uani 1 1 d . .
O10 O 0.3320(4) 0.4851(2) 0.6261(2) 0.0417(12) Uani 1 1 d . .
O6 O 0.2382(5) 0.4668(3) 0.3879(3) 0.0484(13) Uani 1 1 d . .
O9 O 0.3563(4) 0.5955(2) 0.6548(2) 0.0404(12) Uani 1 1 d . .
O12 O 0.2543(4) 0.6765(2) 0.5267(3) 0.0468(13) Uani 1 1 d . .
O14 O 0.5854(5) 0.5267(3) 0.7191(3) 0.0587(15) Uani 1 1 d . .
N3 N 0.1488(6) 0.4572(3) 0.4078(4) 0.0520(17) Uani 1 1 d . .
N4 N 0.5929(5) 0.5873(3) 0.7373(3) 0.0465(16) Uani 1 1 d . .
O15 O 0.6127(7) 0.6038(3) 0.8011(3) 0.092(2) Uani 1 1 d . .
N5 N 0.3854(7) 0.8543(3) 0.6538(4) 0.066(2) Uani 1 1 d . .
C29 C 0.3265(7) 0.5360(3) 0.6651(4) 0.0425(18) Uani 1 1 d . .
O8 O 0.0581(5) 0.4610(4) 0.3654(3) 0.088(2) Uani 1 1 d . .
C31 C 0.2230(6) 0.6171(4) 0.5060(4) 0.0384(16) Uani 1 1 d . .
C33 C 0.3694(8) 0.7888(4) 0.6381(4) 0.051(2) Uani 1 1 d . .
H33 H 0.2967 0.7725 0.6283 0.061 Uiso 1 1 calc R U
C30 C 0.2770(10) 0.5240(4) 0.7289(5) 0.084(3) Uani 1 1 d . .
H30A H 0.1977 0.5300 0.7141 0.127 Uiso 1 1 calc R U
H30B H 0.3080 0.5560 0.7668 0.127 Uiso 1 1 calc R U
H30C H 0.2936 0.4782 0.7466 0.127 Uiso 1 1 calc R U
C32 C 0.1022(7) 0.5976(5) 0.4901(6) 0.083(3) Uani 1 1 d . .
H32A H 0.0909 0.5652 0.5256 0.125 Uiso 1 1 calc R U
H32B H 0.0804 0.5776 0.4425 0.125 Uiso 1 1 calc R U
H32C H 0.0581 0.6377 0.4919 0.125 Uiso 1 1 calc R U
C35 C 0.4958(10) 0.8846(5) 0.6656(6) 0.095(4) Uani 1 1 d . .
H35A H 0.5500 0.8491 0.6671 0.142 Uiso 1 1 calc R U
H35B H 0.5128 0.9090 0.7110 0.142 Uiso 1 1 calc R U
H35C H 0.4976 0.9157 0.6266 0.142 Uiso 1 1 calc R U
C34 C 0.2938(11) 0.9017(5) 0.6526(6) 0.112(4) Uani 1 1 d . .
H34A H 0.2753 0.9253 0.6068 0.168 Uiso 1 1 calc R U
H34B H 0.3159 0.9343 0.6913 0.168 Uiso 1 1 calc R U
H34C H 0.2301 0.8767 0.6589 0.168 Uiso 1 1 calc R U
C36 C 1.026(4) 1.014(2) 0.6017(16) 0.49(3) Uani 1 1 d D U
H36A H 1.0851 0.9938 0.5827 0.584 Uiso 1 1 calc R U
H36B H 0.9916 1.0518 0.5720 0.584 Uiso 1 1 calc R U
O17 O 1.059(3) 1.029(2) 0.6778(14) 0.67(4) Uani 1 1 d D .
H17A H 1.1036 1.0609 0.6845 1.012 Uiso 1 1 calc R U
C37 C 0.941(4) 0.960(2) 0.616(3) 0.58(4) Uani 1 1 d D U
H37A H 0.9058 0.9359 0.5723 0.874 Uiso 1 1 d R U
H37B H 0.9821 0.9290 0.6512 0.874 Uiso 1 1 d R U
H37C H 0.8861 0.9834 0.6348 0.874 Uiso 1 1 d R U
Co1 Co 0.57372(7) 0.70048(4) 0.45348(4) 0.0273(2) Uani 1 1 d . .
N1 N 0.5149(4) 0.7296(3) 0.3557(3) 0.0304(12) Uani 1 1 d . U
N2 N 0.6639(5) 0.7804(3) 0.4763(3) 0.0351(13) Uani 1 1 d . .
C14 C 0.4046(5) 0.6115(3) 0.3755(3) 0.0319(15) Uani 1 1 d . .
H14A H 0.3516 0.5766 0.3813 0.038 Uiso 1 1 calc R U
H14B H 0.4448 0.5942 0.3412 0.038 Uiso 1 1 calc R U
C28 C 0.7172(5) 0.6954(3) 0.5966(3) 0.0350(16) Uani 1 1 d . .
H28A H 0.7506 0.6646 0.6360 0.042 Uiso 1 1 calc R U
H28B H 0.6839 0.7329 0.6174 0.042 Uiso 1 1 calc R U
C6 C 0.7364(6) 0.6695(4) 0.3764(3) 0.0361(16) Uani 1 1 d . .
C9 C 0.3406(6) 0.6744(3) 0.3433(3) 0.0343(16) Uani 1 1 d . .
C21 C 0.6227(7) 0.8413(4) 0.4724(4) 0.0447(17) Uani 1 1 d . U
H21 H 0.6722 0.8778 0.4787 0.054 Uiso 1 1 calc R U
C13 C 0.3430(6) 0.7880(4) 0.2921(4) 0.0438(18) Uani 1 1 d . .
H13 H 0.3830 0.8260 0.2833 0.053 Uiso 1 1 calc R U
C22 C 0.7803(6) 0.7690(4) 0.5062(4) 0.0406(17) Uani 1 1 d . .
C15 C 0.5078(7) 0.8566(4) 0.4592(4) 0.0435(17) Uani 1 1 d . U
C7 C 0.5791(6) 0.7402(3) 0.3121(3) 0.0361(15) Uani 1 1 d . U
H7 H 0.5482 0.7625 0.2685 0.043 Uiso 1 1 calc R U
C16 C 0.4318(6) 0.8075(3) 0.4726(3) 0.0374(17) Uani 1 1 d . .
C1 C 0.6931(6) 0.7209(4) 0.3254(3) 0.0384(17) Uani 1 1 d . .
C23 C 0.8090(6) 0.7240(3) 0.5645(4) 0.0370(16) Uani 1 1 d . .
C8 C 0.3973(6) 0.7322(3) 0.3299(3) 0.0326(15) Uani 1 1 d . .
C5 C 0.8385(6) 0.6409(4) 0.3761(4) 0.051(2) Uani 1 1 d . .
H5 H 0.8672 0.6061 0.4088 0.061 Uiso 1 1 calc R U
C10 C 0.2257(6) 0.6743(4) 0.3195(4) 0.054(2) Uani 1 1 d . .
H10 H 0.1852 0.6369 0.3293 0.064 Uiso 1 1 calc R U
C24 C 0.9200(6) 0.7122(4) 0.5951(4) 0.0495(19) Uani 1 1 d . .
H24 H 0.9404 0.6822 0.6342 0.059 Uiso 1 1 calc R U
C17 C 0.3228(7) 0.8273(4) 0.4684(4) 0.052(2) Uani 1 1 d . .
H17 H 0.2719 0.7954 0.4776 0.062 Uiso 1 1 calc R U
C12 C 0.2286(7) 0.7860(4) 0.2679(4) 0.057(2) Uani 1 1 d . .
H12 H 0.1903 0.8228 0.2423 0.069 Uiso 1 1 calc R U
C11 C 0.1712(7) 0.7291(5) 0.2818(5) 0.067(3) Uani 1 1 d . .
H11 H 0.0940 0.7278 0.2652 0.080 Uiso 1 1 calc R U
C27 C 0.8613(7) 0.8004(4) 0.4777(4) 0.058(2) Uani 1 1 d . .
H27 H 0.8413 0.8291 0.4375 0.070 Uiso 1 1 calc R U
C18 C 0.2891(8) 0.8939(4) 0.4508(4) 0.062(2) Uani 1 1 d . .
H18 H 0.2159 0.9067 0.4487 0.074 Uiso 1 1 calc R U
C20 C 0.4714(9) 0.9236(4) 0.4416(4) 0.061(2) Uani 1 1 d . .
H20 H 0.5216 0.9563 0.4334 0.073 Uiso 1 1 calc R U
C2 C 0.7563(7) 0.7428(5) 0.2771(4) 0.069(3) Uani 1 1 d . .
H2 H 0.7280 0.7768 0.2433 0.083 Uiso 1 1 calc R U
C19 C 0.3635(9) 0.9417(4) 0.4363(5) 0.071(3) Uani 1 1 d . .
H19 H 0.3398 0.9860 0.4230 0.085 Uiso 1 1 calc R U
C25 C 1.0009(7) 0.7438(5) 0.5690(5) 0.068(3) Uani 1 1 d . .
H25 H 1.0756 0.7357 0.5909 0.081 Uiso 1 1 calc R U
C26 C 0.9722(8) 0.7879(5) 0.5103(5) 0.076(3) Uani 1 1 d . .
H26 H 1.0276 0.8093 0.4927 0.091 Uiso 1 1 calc R U
C3 C 0.8565(7) 0.7158(6) 0.2788(5) 0.099(4) Uani 1 1 d . .
H3 H 0.8983 0.7318 0.2475 0.119 Uiso 1 1 calc R U
C4 C 0.8976(8) 0.6632(6) 0.3283(5) 0.090(4) Uani 1 1 d . .
H4 H 0.9660 0.6432 0.3285 0.108 Uiso 1 1 calc R U
O3 O 0.4823(3) 0.6213(2) 0.4442(2) 0.0254(9) Uani 1 1 d . .
O5 O 0.6307(3) 0.6595(2) 0.5467(2) 0.0292(10) Uani 1 1 d . .
O2 O 0.6819(4) 0.6474(2) 0.4244(2) 0.0311(10) Uani 1 1 d . .
O4 O 0.4611(4) 0.7430(2) 0.4895(2) 0.0358(11) Uani 1 1 d . .
H1 H 0.536(5) 0.519(3) 0.597(3) 0.02(2) Uiso 1 1 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'
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
O10 Tb2 O1 145.36(16) . 3_666
O10 Tb2 O1 77.15(16) . .
O1 Tb2 O1 68.36(17) 3_666 .
O10 Tb2 O11 75.45(15) . .
O1 Tb2 O11 95.86(15) 3_666 .
O1 Tb2 O11 71.39(15) . .
O10 Tb2 O3 98.36(15) . 3_666
O1 Tb2 O3 71.55(14) 3_666 3_666
O1 Tb2 O3 77.20(14) . 3_666
O11 Tb2 O3 148.59(14) . 3_666
O10 Tb2 O2 70.21(14) . 3_666
O1 Tb2 O2 128.09(14) 3_666 3_666
O1 Tb2 O2 124.57(15) . 3_666
O11 Tb2 O2 135.81(14) . 3_666
O3 Tb2 O2 65.17(14) 3_666 3_666
O10 Tb2 O7 85.95(17) . .
O1 Tb2 O7 125.29(16) 3_666 .
O1 Tb2 O7 146.75(16) . .
O11 Tb2 O7 76.78(15) . .
O3 Tb2 O7 134.17(15) 3_666 .
O2 Tb2 O7 73.90(15) 3_666 .
O10 Tb2 O6 130.80(18) . .
O1 Tb2 O6 74.74(17) 3_666 .
O1 Tb2 O6 124.22(16) . .
O11 Tb2 O6 72.49(15) . .
O3 Tb2 O6 127.77(15) 3_666 .
O2 Tb2 O6 111.01(15) 3_666 .
O7 Tb2 O6 51.10(17) . .
O10 Tb2 O5 131.24(14) . 3_666
O1 Tb2 O5 72.65(14) 3_666 3_666
O1 Tb2 O5 128.22(14) . 3_666
O11 Tb2 O5 146.21(13) . 3_666
O3 Tb2 O5 58.74(12) 3_666 3_666
O2 Tb2 O5 61.17(13) 3_666 3_666
O7 Tb2 O5 84.26(15) . 3_666
O6 Tb2 O5 73.82(14) . 3_666
O10 Tb2 N3 108.1(2) . .
O1 Tb2 N3 100.31(19) 3_666 .
O1 Tb2 N3 139.57(17) . .
O11 Tb2 N3 71.46(16) . .
O3 Tb2 N3 138.00(15) 3_666 .
O2 Tb2 N3 93.53(17) 3_666 .
O7 Tb2 N3 25.52(17) . .
O6 Tb2 N3 25.66(17) . .
O5 Tb2 N3 79.35(16) 3_666 .
O10 Tb2 Co1 98.29(11) . 3_666
O1 Tb2 Co1 92.28(11) 3_666 3_666
O1 Tb2 Co1 112.77(11) . 3_666
O11 Tb2 Co1 171.81(10) . 3_666
O3 Tb2 Co1 36.44(9) 3_666 3_666
O2 Tb2 Co1 36.00(10) 3_666 3_666
O7 Tb2 Co1 97.73(12) . 3_666
O6 Tb2 Co1 108.95(11) . 3_666
O5 Tb2 Co1 36.81(9) 3_666 3_666
N3 Tb2 Co1 106.17(12) . 3_666
O10 Tb2 Tb1 141.66(12) . 3_666
O1 Tb2 Tb1 37.81(11) 3_666 3_666
O1 Tb2 Tb1 88.71(10) . 3_666
O11 Tb2 Tb1 133.45(10) . 3_666
O3 Tb2 Tb1 43.41(9) 3_666 3_666
O2 Tb2 Tb1 90.28(10) 3_666 3_666
O7 Tb2 Tb1 120.93(12) . 3_666
O6 Tb2 Tb1 86.57(12) . 3_666
O5 Tb2 Tb1 40.83(9) 3_666 3_666
N3 Tb2 Tb1 105.70(14) . 3_666
Co1 Tb2 Tb1 54.606(17) 3_666 3_666
O1 Tb1 O9 84.07(15) . .
O1 Tb1 O16 150.08(16) . .
O9 Tb1 O16 85.21(15) . .
O1 Tb1 O12 124.43(16) . .
O9 Tb1 O12 75.25(17) . .
O16 Tb1 O12 79.14(17) . .
O1 Tb1 O5 75.23(14) . .
O9 Tb1 O5 141.98(15) . .
O16 Tb1 O5 97.05(15) . .
O12 Tb1 O5 142.58(15) . .
O1 Tb1 O13 78.47(16) . .
O9 Tb1 O13 70.67(16) . .
O16 Tb1 O13 71.63(16) . .
O12 Tb1 O13 136.30(16) . .
O5 Tb1 O13 74.12(14) . .
O1 Tb1 O11 71.61(15) . .
O9 Tb1 O11 73.54(15) . .
O16 Tb1 O11 131.09(16) . .
O12 Tb1 O11 53.24(15) . .
O5 Tb1 O11 126.65(13) . .
O13 Tb1 O11 135.06(15) . .
O1 Tb1 O4 127.59(15) . .
O9 Tb1 O4 147.11(15) . .
O16 Tb1 O4 70.75(15) . .
O12 Tb1 O4 78.34(15) . .
O5 Tb1 O4 65.53(14) . .
O13 Tb1 O4 119.41(15) . .
O11 Tb1 O4 105.42(14) . .
O1 Tb1 O3 69.50(14) . .
O9 Tb1 O3 141.01(14) . .
O16 Tb1 O3 131.24(14) . .
O12 Tb1 O3 96.15(14) . .
O5 Tb1 O3 58.42(12) . .
O13 Tb1 O3 127.54(14) . .
O11 Tb1 O3 71.21(13) . .
O4 Tb1 O3 60.88(13) . .
O1 Tb1 C31 97.73(19) . .
O9 Tb1 C31 68.70(18) . .
O16 Tb1 C31 104.2(2) . .
O12 Tb1 C31 26.69(17) . .
O5 Tb1 C31 144.69(17) . .
O13 Tb1 C31 139.36(18) . .
O11 Tb1 C31 27.05(17) . .
O4 Tb1 C31 95.19(17) . .
O3 Tb1 C31 86.52(17) . .
O1 Tb1 Co1 92.55(11) . .
O9 Tb1 Co1 176.60(11) . .
O16 Tb1 Co1 97.96(11) . .
O12 Tb1 Co1 106.50(12) . .
O5 Tb1 Co1 36.59(9) . .
O13 Tb1 Co1 109.08(11) . .
O11 Tb1 Co1 105.05(10) . .
O4 Tb1 Co1 36.09(10) . .
O3 Tb1 Co1 36.43(9) . .
C31 Tb1 Co1 111.51(14) . .
O1 Tb1 Tb2 38.31(11) . 3_666
O9 Tb1 Tb2 122.27(11) . 3_666
O16 Tb1 Tb2 140.08(12) . 3_666
O12 Tb1 Tb2 132.24(12) . 3_666
O5 Tb1 Tb2 43.19(9) . 3_666
O13 Tb1 Tb2 89.69(11) . 3_666
O11 Tb1 Tb2 87.08(10) . 3_666
O4 Tb1 Tb2 90.11(10) . 3_666
O3 Tb1 Tb2 40.53(9) . 3_666
C31 Tb1 Tb2 112.39(15) . 3_666
Co1 Tb1 Tb2 54.374(18) . 3_666
Tb1 O1 Tb2 103.88(17) . 3_666
Tb1 O1 Tb2 109.71(18) . .
Tb2 O1 Tb2 111.64(17) 3_666 .
Tb1 O1 H1 113(6) . .
Tb2 O1 H1 116(6) 3_666 .
Tb2 O1 H1 102(6) . .
N4 O13 Tb1 130.9(4) . .
C31 O11 Tb2 149.9(4) . .
C31 O11 Tb1 91.1(4) . .
Tb2 O11 Tb1 105.68(16) . .
C33 O16 Tb1 133.5(5) . .
N3 O7 Tb2 96.9(4) . .
C29 O10 Tb2 141.2(4) . .
N3 O6 Tb2 94.8(4) . .
C29 O9 Tb1 133.2(4) . .
C31 O12 Tb1 93.8(4) . .
O8 N3 O7 121.2(8) . .
O8 N3 O6 121.9(7) . .
O7 N3 O6 116.9(6) . .
O8 N3 Tb2 176.1(6) . .
O7 N3 Tb2 57.6(3) . .
O6 N3 Tb2 59.6(3) . .
O15 N4 O14 121.2(6) . .
O15 N4 O13 119.0(6) . .
O14 N4 O13 119.9(6) . .
C33 N5 C35 120.8(8) . .
C33 N5 C34 122.7(9) . .
C35 N5 C34 116.1(8) . .
O9 C29 O10 125.9(6) . .
O9 C29 C30 117.7(6) . .
O10 C29 C30 116.3(6) . .
O12 C31 O11 119.6(6) . .
O12 C31 C32 120.9(7) . .
O11 C31 C32 119.4(7) . .
O12 C31 Tb1 59.5(3) . .
O11 C31 Tb1 61.9(3) . .
C32 C31 Tb1 166.1(6) . .
O16 C33 N5 125.1(8) . .
O16 C33 H33 117.4 . .
N5 C33 H33 117.4 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C35 H35A 109.5 . .
N5 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N5 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N5 C34 H34A 109.5 . .
N5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O17 C36 C37 91(3) . .
O17 C36 H36A 113.5 . .
C37 C36 H36A 113.5 . .
O17 C36 H36B 113.5 . .
C37 C36 H36B 113.5 . .
H36A C36 H36B 110.8 . .
C36 O17 H17A 109.5 . .
C36 C37 H37A 112.5 . .
C36 C37 H37B 106.9 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.0 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O2 Co1 O4 172.14(18) . .
O2 Co1 O3 88.43(17) . .
O4 Co1 O3 85.28(18) . .
O2 Co1 N1 90.6(2) . .
O4 Co1 N1 94.5(2) . .
O3 Co1 N1 94.25(19) . .
O2 Co1 N2 95.7(2) . .
O4 Co1 N2 90.0(2) . .
O3 Co1 N2 172.19(19) . .
N1 Co1 N2 92.3(2) . .
O2 Co1 O5 84.81(18) . .
O4 Co1 O5 89.42(18) . .
O3 Co1 O5 79.80(16) . .
N1 Co1 O5 172.6(2) . .
N2 Co1 O5 93.97(19) . .
O2 Co1 Tb2 50.54(12) . 3_666
O4 Co1 Tb2 121.60(13) . 3_666
O3 Co1 Tb2 49.30(12) . 3_666
N1 Co1 Tb2 119.47(15) . 3_666
N2 Co1 Tb2 129.84(17) . 3_666
O5 Co1 Tb2 53.19(12) . 3_666
O2 Co1 Tb1 120.98(13) . .
O4 Co1 Tb1 51.23(13) . .
O3 Co1 Tb1 53.29(11) . .
N1 Co1 Tb1 129.65(16) . .
N2 Co1 Tb1 118.99(16) . .
O5 Co1 Tb1 49.54(13) . .
Tb2 Co1 Tb1 71.022(19) 3_666 .
C7 N1 C8 120.8(5) . .
C7 N1 Co1 121.3(5) . .
C8 N1 Co1 117.6(4) . .
C21 N2 C22 120.8(6) . .
C21 N2 Co1 122.8(5) . .
C22 N2 Co1 116.0(4) . .
O3 C14 C9 115.5(5) . .
O3 C14 H14A 108.4 . .
C9 C14 H14A 108.4 . .
O3 C14 H14B 108.4 . .
C9 C14 H14B 108.4 . .
H14A C14 H14B 107.5 . .
O5 C28 C23 115.4(5) . .
O5 C28 H28A 108.4 . .
C23 C28 H28A 108.4 . .
O5 C28 H28B 108.4 . .
C23 C28 H28B 108.4 . .
H28A C28 H28B 107.5 . .
O2 C6 C5 119.0(6) . .
O2 C6 C1 122.0(6) . .
C5 C6 C1 119.0(6) . .
C8 C9 C10 117.9(6) . .
C8 C9 C14 119.9(6) . .
C10 C9 C14 121.8(6) . .
N2 C21 C15 124.9(7) . .
N2 C21 H21 117.5 . .
C15 C21 H21 117.5 . .
C12 C13 C8 118.7(7) . .
C12 C13 H13 120.6 . .
C8 C13 H13 120.6 . .
C23 C22 C27 121.2(7) . .
C23 C22 N2 116.9(6) . .
C27 C22 N2 121.9(7) . .
C20 C15 C16 119.4(8) . .
C20 C15 C21 119.5(8) . .
C16 C15 C21 120.6(6) . .
N1 C7 C1 125.4(6) . .
N1 C7 H7 117.3 . .
C1 C7 H7 117.3 . .
O4 C16 C17 118.9(7) . .
O4 C16 C15 122.3(7) . .
C17 C16 C15 118.8(7) . .
C6 C1 C2 119.0(7) . .
C6 C1 C7 120.6(6) . .
C2 C1 C7 119.2(6) . .
C24 C23 C22 118.5(7) . .
C24 C23 C28 122.5(6) . .
C22 C23 C28 118.7(6) . .
C9 C8 C13 122.2(6) . .
C9 C8 N1 115.5(6) . .
C13 C8 N1 122.3(6) . .
C4 C5 C6 120.6(7) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C11 C10 C9 120.3(7) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C25 C24 C23 121.1(8) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C18 C17 C16 120.6(8) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C11 C12 C13 119.6(7) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C10 C11 C12 121.2(7) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C26 C27 C22 118.7(8) . .
C26 C27 H27 120.7 . .
C22 C27 H27 120.7 . .
C17 C18 C19 120.5(8) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C19 C20 C15 120.9(8) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
C3 C2 C1 121.4(7) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C20 C19 C18 119.8(8) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C24 C25 C26 120.3(8) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C27 C26 C25 120.1(8) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C2 C3 C4 119.3(8) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 120.8(8) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C14 O3 Co1 116.6(3) . .
C14 O3 Tb2 121.1(3) . 3_666
Co1 O3 Tb2 94.26(16) . 3_666
C14 O3 Tb1 129.7(4) . .
Co1 O3 Tb1 90.28(14) . .
Tb2 O3 Tb1 96.06(12) 3_666 .
C28 O5 Co1 117.1(4) . .
C28 O5 Tb1 121.6(4) . .
Co1 O5 Tb1 93.87(16) . .
C28 O5 Tb2 129.3(4) . 3_666
Co1 O5 Tb2 90.00(14) . 3_666
Tb1 O5 Tb2 95.98(13) . 3_666
C6 O2 Co1 122.4(4) . .
C6 O2 Tb2 143.0(4) . 3_666
Co1 O2 Tb2 93.45(16) . 3_666
C16 O4 Co1 120.9(4) . .
C16 O4 Tb1 145.8(4) . .
Co1 O4 Tb1 92.68(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb2 O10 2.310(4) .
Tb2 O1 2.369(4) 3_666
Tb2 O1 2.407(4) .
Tb2 O11 2.413(4) .
Tb2 O3 2.425(4) 3_666
Tb2 O2 2.467(4) 3_666
Tb2 O7 2.477(5) .
Tb2 O6 2.520(5) .
Tb2 O5 2.554(4) 3_666
Tb2 N3 2.912(6) .
Tb2 Co1 3.1894(10) 3_666
Tb2 Tb1 3.7106(6) 3_666
Tb1 O1 2.343(4) .
Tb1 O9 2.367(4) .
Tb1 O16 2.377(4) .
Tb1 O12 2.409(5) .
Tb1 O5 2.439(4) .
Tb1 O13 2.461(4) .
Tb1 O11 2.462(4) .
Tb1 O4 2.496(4) .
Tb1 O3 2.564(4) .
Tb1 C31 2.791(7) .
Tb1 Co1 3.1986(10) .
Tb1 Tb2 3.7106(6) 3_666
O1 Tb2 2.369(4) 3_666
O1 H1 0.68(6) .
O13 N4 1.271(7) .
O11 C31 1.269(8) .
O16 C33 1.230(8) .
O7 N3 1.263(7) .
O10 C29 1.251(7) .
O6 N3 1.265(8) .
O9 C29 1.250(7) .
O12 C31 1.256(8) .
O14 N4 1.231(7) .
N3 O8 1.215(7) .
N4 O15 1.217(7) .
N5 C33 1.320(9) .
N5 C35 1.456(12) .
N5 C34 1.459(11) .
C29 C30 1.498(10) .
C31 C32 1.500(10) .
C33 H33 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C36 O17 1.433(10) .
C36 C37 1.540(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O17 H17A 0.8200 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9601 .
Co1 O2 1.878(4) .
Co1 O4 1.886(4) .
Co1 O3 1.900(4) .
Co1 N1 1.906(5) .
Co1 N2 1.907(5) .
Co1 O5 1.911(4) .
Co1 Tb2 3.1895(10) 3_666
N1 C7 1.292(8) .
N1 C8 1.420(8) .
N2 C21 1.289(8) .
N2 C22 1.432(9) .
C14 O3 1.431(6) .
C14 C9 1.509(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C28 O5 1.429(7) .
C28 C23 1.517(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C6 O2 1.329(7) .
C6 C5 1.383(9) .
C6 C1 1.405(9) .
C9 C8 1.384(9) .
C9 C10 1.384(9) .
C21 C15 1.414(10) .
C21 H21 0.9300 .
C13 C12 1.380(10) .
C13 C8 1.386(9) .
C13 H13 0.9300 .
C22 C23 1.390(9) .
C22 C27 1.391(10) .
C15 C20 1.399(10) .
C15 C16 1.409(10) .
C7 C1 1.422(9) .
C7 H7 0.9300 .
C16 O4 1.329(7) .
C16 C17 1.386(10) .
C1 C2 1.406(10) .
C23 C24 1.375(10) .
C5 C4 1.366(11) .
C5 H5 0.9300 .
C10 C11 1.371(10) .
C10 H10 0.9300 .
C24 C25 1.367(11) .
C24 H24 0.9300 .
C17 C18 1.384(10) .
C17 H17 0.9300 .
C12 C11 1.379(11) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C27 C26 1.383(12) .
C27 H27 0.9300 .
C18 C19 1.385(12) .
C18 H18 0.9300 .
C20 C19 1.361(12) .
C20 H20 0.9300 .
C2 C3 1.340(11) .
C2 H2 0.9300 .
C19 H19 0.9300 .
C25 C26 1.385(13) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C3 C4 1.401(12) .
C3 H3 0.9300 .
C4 H4 0.9300 .
O3 Tb2 2.425(4) 3_666
O5 Tb2 2.554(4) 3_666
O2 Tb2 2.467(4) 3_666
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_4
Tb2 O7 N3 O8 -175.7(6) . .
Tb2 O7 N3 O6 6.0(6) . .
Tb2 O6 N3 O8 175.8(7) . .
Tb2 O6 N3 O7 -5.9(6) . .
Tb1 O13 N4 O15 -139.2(6) . .
Tb1 O13 N4 O14 41.2(9) . .
Tb1 O9 C29 O10 -5.6(12) . .
Tb1 O9 C29 C30 175.9(6) . .
Tb2 O10 C29 O9 -12.2(14) . .
Tb2 O10 C29 C30 166.3(6) . .
Tb1 O12 C31 O11 -15.3(6) . .
Tb1 O12 C31 C32 163.8(7) . .
Tb2 O11 C31 O12 139.8(6) . .
Tb1 O11 C31 O12 14.9(6) . .
Tb2 O11 C31 C32 -39.3(12) . .
Tb1 O11 C31 C32 -164.2(7) . .
Tb2 O11 C31 Tb1 124.9(8) . .
Tb1 O16 C33 N5 -152.8(6) . .
C35 N5 C33 O16 3.6(12) . .
C34 N5 C33 O16 176.7(8) . .
O3 C14 C9 C8 57.8(8) . .
O3 C14 C9 C10 -128.8(7) . .
C22 N2 C21 C15 -165.3(6) . .
Co1 N2 C21 C15 7.5(9) . .
C21 N2 C22 C23 123.1(7) . .
Co1 N2 C22 C23 -50.1(7) . .
C21 N2 C22 C27 -57.9(9) . .
Co1 N2 C22 C27 128.9(6) . .
N2 C21 C15 C20 -167.1(7) . .
N2 C21 C15 C16 21.0(10) . .
C8 N1 C7 C1 -161.4(6) . .
Co1 N1 C7 C1 11.9(9) . .
C20 C15 C16 O4 179.9(6) . .
C21 C15 C16 O4 -8.2(10) . .
C20 C15 C16 C17 -0.4(10) . .
C21 C15 C16 C17 171.5(6) . .
O2 C6 C1 C2 178.7(7) . .
C5 C6 C1 C2 -1.8(11) . .
O2 C6 C1 C7 -14.3(10) . .
C5 C6 C1 C7 165.2(7) . .
N1 C7 C1 C6 20.4(11) . .
N1 C7 C1 C2 -172.6(7) . .
C27 C22 C23 C24 1.6(10) . .
N2 C22 C23 C24 -179.4(6) . .
C27 C22 C23 C28 175.6(6) . .
N2 C22 C23 C28 -5.4(9) . .
O5 C28 C23 C24 -128.9(7) . .
O5 C28 C23 C22 57.3(8) . .
C10 C9 C8 C13 -2.0(10) . .
C14 C9 C8 C13 171.7(6) . .
C10 C9 C8 N1 179.8(6) . .
C14 C9 C8 N1 -6.5(8) . .
C12 C13 C8 C9 0.8(10) . .
C12 C13 C8 N1 178.9(6) . .
C7 N1 C8 C9 124.9(7) . .
Co1 N1 C8 C9 -48.6(7) . .
C7 N1 C8 C13 -53.3(9) . .
Co1 N1 C8 C13 133.2(6) . .
O2 C6 C5 C4 -179.0(8) . .
C1 C6 C5 C4 1.5(12) . .
C8 C9 C10 C11 2.3(11) . .
C14 C9 C10 C11 -171.3(7) . .
C22 C23 C24 C25 0.0(11) . .
C28 C23 C24 C25 -173.8(7) . .
O4 C16 C17 C18 -179.8(6) . .
C15 C16 C17 C18 0.5(10) . .
C8 C13 C12 C11 0.1(12) . .
C9 C10 C11 C12 -1.5(14) . .
C13 C12 C11 C10 0.2(14) . .
C23 C22 C27 C26 -2.3(12) . .
N2 C22 C27 C26 178.8(7) . .
C16 C17 C18 C19 0.7(12) . .
C16 C15 C20 C19 -0.9(11) . .
C21 C15 C20 C19 -172.9(7) . .
C6 C1 C2 C3 0.0(14) . .
C7 C1 C2 C3 -167.1(9) . .
C15 C20 C19 C18 2.1(13) . .
C17 C18 C19 C20 -2.0(13) . .
C23 C24 C25 C26 -0.9(13) . .
C22 C27 C26 C25 1.4(13) . .
C24 C25 C26 C27 0.1(14) . .
C1 C2 C3 C4 1.9(18) . .
C6 C5 C4 C3 0.5(16) . .
C2 C3 C4 C5 -2.2(19) . .
C9 C14 O3 Co1 -44.4(6) . .
C9 C14 O3 Tb2 -157.9(4) . 3_666
C9 C14 O3 Tb1 70.6(6) . .
O2 Co1 O3 C14 -92.7(4) . .
O4 Co1 O3 C14 92.0(4) . .
N1 Co1 O3 C14 -2.2(4) . .
O5 Co1 O3 C14 -177.7(4) . .
Tb2 Co1 O3 C14 -128.1(4) 3_666 .
Tb1 Co1 O3 C14 135.8(4) . .
O2 Co1 O3 Tb2 35.42(16) . 3_666
O4 Co1 O3 Tb2 -139.86(17) . 3_666
N1 Co1 O3 Tb2 125.94(18) . 3_666
O5 Co1 O3 Tb2 -49.59(15) . 3_666
Tb1 Co1 O3 Tb2 -96.10(13) . 3_666
O2 Co1 O3 Tb1 131.52(15) . .
O4 Co1 O3 Tb1 -43.76(15) . .
N1 Co1 O3 Tb1 -137.96(18) . .
O5 Co1 O3 Tb1 46.51(15) . .
Tb2 Co1 O3 Tb1 96.10(13) 3_666 .
C23 C28 O5 Co1 -44.4(7) . .
C23 C28 O5 Tb1 -158.2(4) . .
C23 C28 O5 Tb2 70.4(7) . 3_666
C5 C6 O2 Co1 157.3(5) . .
C1 C6 O2 Co1 -23.2(9) . .
C5 C6 O2 Tb2 -38.6(10) . 3_666
C1 C6 O2 Tb2 140.9(6) . 3_666
O3 Co1 O2 C6 135.9(5) . .
N1 Co1 O2 C6 41.6(5) . .
N2 Co1 O2 C6 -50.8(5) . .
O5 Co1 O2 C6 -144.2(5) . .
Tb2 Co1 O2 C6 170.5(5) 3_666 .
Tb1 Co1 O2 C6 -179.7(4) . .
O3 Co1 O2 Tb2 -34.68(15) . 3_666
N1 Co1 O2 Tb2 -128.91(18) . 3_666
N2 Co1 O2 Tb2 138.70(18) . 3_666
O5 Co1 O2 Tb2 45.22(15) . 3_666
Tb1 Co1 O2 Tb2 9.76(18) . 3_666
C17 C16 O4 Co1 149.5(5) . .
C15 C16 O4 Co1 -30.9(8) . .
C17 C16 O4 Tb1 -43.0(10) . .
C15 C16 O4 Tb1 136.6(6) . .
O3 Co1 O4 C16 -141.7(5) . .
N1 Co1 O4 C16 -47.8(5) . .
N2 Co1 O4 C16 44.6(5) . .
O5 Co1 O4 C16 138.5(5) . .
Tb2 Co1 O4 C16 -176.7(4) 3_666 .
Tb1 Co1 O4 C16 173.0(5) . .
O3 Co1 O4 Tb1 45.33(15) . .
N1 Co1 O4 Tb1 139.23(18) . .
N2 Co1 O4 Tb1 -128.45(19) . .
O5 Co1 O4 Tb1 -34.48(16) . .
Tb2 Co1 O4 Tb1 10.31(19) 3_666 .
