#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:35:42 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/06/7700651.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_7700651
loop_
_publ_author_name
'Li, Qipeng'
'Peng, Yan'
'Qian, Jinjie'
'Yan, Tong'
'Du, Lin'
'Zhao, Qihua'
_publ_section_title
;
 A family of planar hexanuclear CoLn clusters with lucanidae-like
 arrangement and single-molecule magnet behavior.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12880
_journal_page_last               12887
_journal_paper_doi               10.1039/c9dt02103e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C64 H84 Co4 N18 O18 Tb2, 2(C2 H3 O2),20[H2O]'
_chemical_formula_sum            'C68 H88 Co4 N18 O22 Tb2'
_chemical_formula_weight         2063.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-22 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.233(5)
_cell_length_b                   15.176(2)
_cell_length_c                   24.082(4)
_cell_measurement_reflns_used    13646
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0758
_cell_volume                     9744(3)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Saint+ ver. V8.34A (Bruker AXS)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37448
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.443
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.652
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0540
_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)+(0.1463P)²+5.1947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9511
_reflns_number_total             11042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02103e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700649--7700652.cif.
;
_cod_database_code               7700651
_shelx_shelxl_version_number     2017/1
_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   0.512
_shelx_estimated_absorpt_t_max   0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18396(3) 0.65802(4) 0.12444(3) 0.03742(17) Uani 1 1 d . . . .
Co2 Co 0.03640(2) 0.37504(4) -0.04470(3) 0.03164(16) Uani 1 1 d . . . .
Tb1 Tb 0.06450(2) 0.56251(2) 0.04326(2) 0.03168(11) Uani 1 1 d . . . .
C1 C -0.03751(19) 0.3582(3) -0.1907(3) 0.0415(10) Uani 1 1 d . . . .
H1 H -0.044036 0.419457 -0.191650 0.050 Uiso 1 1 calc R U . .
C2 C -0.0654(2) 0.3101(4) -0.2499(3) 0.0498(12) Uani 1 1 d . . . .
H2 H -0.090624 0.337422 -0.290783 0.060 Uiso 1 1 calc R U . .
C3 C -0.0550(3) 0.2202(4) -0.2475(3) 0.0566(15) Uani 1 1 d . . . .
H3 H -0.074023 0.184959 -0.286698 0.068 Uiso 1 1 calc R U . .
C4 C -0.0175(3) 0.1835(4) -0.1886(3) 0.0537(14) Uani 1 1 d . . . .
H4 H -0.009170 0.123200 -0.187189 0.064 Uiso 1 1 calc R U . .
C5 C 0.0084(2) 0.2339(3) -0.1306(3) 0.0443(11) Uani 1 1 d . . . .
C6 C 0.0508(2) 0.1978(3) -0.0639(3) 0.0524(14) Uani 1 1 d . . . .
H6A H 0.076835 0.172983 -0.069143 0.063 Uiso 1 1 calc R U . .
H6B H 0.037940 0.149472 -0.049995 0.063 Uiso 1 1 calc R U . .
C7 C 0.08265(19) 0.4709(3) -0.1034(2) 0.0381(10) Uani 1 1 d . . . .
H7 H 0.052956 0.505378 -0.127797 0.046 Uiso 1 1 calc R U . .
C8 C 0.1213(2) 0.4866(4) -0.1119(3) 0.0461(11) Uani 1 1 d . . . .
H8 H 0.118723 0.532720 -0.140392 0.055 Uiso 1 1 calc R U . .
C9 C 0.1633(3) 0.4338(4) -0.0781(4) 0.0578(16) Uani 1 1 d . . . .
H9 H 0.190472 0.443635 -0.082533 0.069 Uiso 1 1 calc R U . .
C10 C 0.1656(2) 0.3684(4) -0.0390(3) 0.0574(15) Uani 1 1 d . . . .
H10 H 0.193986 0.330556 -0.016842 0.069 Uiso 1 1 calc R U . .
C11 C 0.1272(2) 0.3558(4) -0.0306(3) 0.0455(12) Uani 1 1 d . . . .
C12 C 0.1270(2) 0.2855(4) 0.0135(3) 0.0467(12) Uani 1 1 d . . . .
H12A H 0.146319 0.305670 0.060727 0.056 Uiso 1 1 calc R U . .
H12B H 0.142924 0.231140 0.011023 0.056 Uiso 1 1 calc R U . .
C13 C 0.06631(18) 0.2529(3) 0.0453(2) 0.0385(11) Uani 1 1 d . . . .
C14 C 0.0927(2) 0.1706(3) 0.0884(3) 0.0513(13) Uani 1 1 d . . . .
H14A H 0.083386 0.161962 0.120837 0.062 Uiso 1 1 calc R U . .
H14B H 0.082239 0.117741 0.059426 0.062 Uiso 1 1 calc R U . .
C15 C 0.08561(19) 0.3386(3) 0.0884(3) 0.0393(10) Uani 1 1 d . . . .
H15A H 0.067349 0.348316 0.109976 0.047 Uiso 1 1 calc R U . .
H15B H 0.121796 0.332960 0.124179 0.047 Uiso 1 1 calc R U . .
C16 C 0.0094(2) 0.2495(3) 0.0101(3) 0.0452(12) Uani 1 1 d . . . .
H16A H -0.004778 0.197610 -0.019911 0.054 Uiso 1 1 calc R U . .
H16B H 0.000747 0.245581 0.043491 0.054 Uiso 1 1 calc R U . .
C17 C 0.2773(3) 0.5729(4) 0.1546(3) 0.0524(14) Uani 1 1 d . . . .
H17 H 0.257113 0.525607 0.126422 0.063 Uiso 1 1 calc R U . .
C18 C 0.3277(3) 0.5693(4) 0.1843(4) 0.0576(16) Uani 1 1 d . . . .
H18A H 0.342451 0.519713 0.177815 0.069 Uiso 1 1 calc R U . .
C19 C 0.3569(2) 0.6386(5) 0.2240(3) 0.0600(15) Uani 1 1 d . . . .
H19 H 0.392208 0.637238 0.245145 0.072 Uiso 1 1 calc R U . .
C20 C 0.3344(2) 0.7106(5) 0.2328(3) 0.0538(13) Uani 1 1 d . . . .
H20 H 0.353862 0.759841 0.258776 0.065 Uiso 1 1 calc R U . .
C21 C 0.2830(2) 0.7088(4) 0.2027(3) 0.0450(11) Uani 1 1 d . . . .
C22 C 0.2563(2) 0.7810(4) 0.2143(3) 0.0474(12) Uani 1 1 d . . . .
H22A H 0.263007 0.774571 0.259579 0.057 Uiso 1 1 calc R U . .
H22B H 0.269021 0.839185 0.211844 0.057 Uiso 1 1 calc R U . .
C23 C 0.1780(2) 0.6622(4) -0.0012(3) 0.0472(12) Uani 1 1 d . . . .
H23 H 0.174541 0.599888 -0.002979 0.057 Uiso 1 1 calc R U . .
C24 C 0.1811(2) 0.7044(5) -0.0494(3) 0.0586(15) Uani 1 1 d . . . .
H24 H 0.179447 0.671693 -0.084159 0.070 Uiso 1 1 calc R U . .
C25 C 0.1866(3) 0.7957(5) -0.0466(3) 0.0632(16) Uani 1 1 d . . . .
H25 H 0.188602 0.825862 -0.079548 0.076 Uiso 1 1 calc R U . .
C26 C 0.1892(2) 0.8419(4) 0.0051(3) 0.0557(14) Uani 1 1 d . . . .
H26 H 0.193553 0.904008 0.008619 0.067 Uiso 1 1 calc R U . .
C27 C 0.1854(2) 0.7955(4) 0.0505(3) 0.0435(11) Uani 1 1 d . . . .
C28 C 0.1851(2) 0.8392(3) 0.1074(3) 0.0472(11) Uani 1 1 d . . . .
H28A H 0.208339 0.890021 0.124911 0.057 Uiso 1 1 calc R U . .
H28B H 0.150952 0.861384 0.090035 0.057 Uiso 1 1 calc R U . .
C29 C 0.1723(2) 0.8591(4) 0.2275(3) 0.0547(14) Uani 1 1 d . . . .
H29A H 0.153503 0.850664 0.248446 0.066 Uiso 1 1 calc R U . .
H29B H 0.207854 0.869230 0.264115 0.066 Uiso 1 1 calc R U . .
C30 C 0.1689(2) 0.7749(4) 0.1916(3) 0.0449(11) Uani 1 1 d . . . .
C31 C 0.1888(2) 0.6951(4) 0.2398(3) 0.0518(13) Uani 1 1 d . . . .
H31A H 0.221823 0.709301 0.281161 0.062 Uiso 1 1 calc R U . .
H31B H 0.165257 0.680691 0.252646 0.062 Uiso 1 1 calc R U . .
C32 C 0.1153(2) 0.7549(4) 0.1310(3) 0.0472(12) Uani 1 1 d . . . .
H32A H 0.094276 0.735895 0.146904 0.057 Uiso 1 1 calc R U . .
H32B H 0.100176 0.808718 0.103512 0.057 Uiso 1 1 calc R U . .
C33 C -0.0609(2) 0.6087(4) -0.2187(3) 0.0441(11) Uani 1 1 d . . . .
C34 C -0.0617(2) 0.6769(4) -0.2627(3) 0.0562(14) Uani 1 1 d . . . .
H34A H -0.096233 0.686318 -0.301221 0.084 Uiso 1 1 calc R U . .
H34B H -0.048188 0.732075 -0.237598 0.084 Uiso 1 1 calc R U . .
H34C H -0.041059 0.657774 -0.278723 0.084 Uiso 1 1 calc R U . .
N1 N -0.00207(16) 0.3215(3) -0.1330(2) 0.0378(8) Uani 1 1 d . . . .
N2 N 0.08639(15) 0.4083(3) -0.0614(2) 0.0373(8) Uani 1 1 d . . . .
N3 N 0.07414(17) 0.2670(3) -0.0101(2) 0.0418(9) Uani 1 1 d . . . .
N4 N 0.25465(16) 0.6412(3) 0.1637(2) 0.0424(9) Uani 1 1 d . . . .
N5 N 0.17984(16) 0.7067(3) 0.0481(2) 0.0434(9) Uani 1 1 d . . . .
N6 N 0.20037(16) 0.7758(3) 0.1618(2) 0.0403(9) Uani 1 1 d . . . .
N7 N 0.15771(17) 0.5442(3) 0.0820(2) 0.0413(9) Uani 1 1 d . . . .
N8 N 0.18060(19) 0.4792(3) 0.1184(3) 0.0518(11) Uani 1 1 d . . . .
N9 N 0.1992(2) 0.4176(4) 0.1500(3) 0.0695(16) Uani 1 1 d . . . .
O1 O -0.00982(12) 0.3292(2) -0.02779(16) 0.0349(6) Uani 1 1 d . . . .
O2 O 0.1471(2) 0.1830(4) 0.1245(3) 0.0824(16) Uani 1 1 d . . . .
H2A H 0.161941 0.138223 0.147863 0.124 Uiso 1 1 calc R U . .
O3 O 0.07757(12) 0.4112(2) 0.04581(16) 0.0332(6) Uani 1 1 d . . . .
O4 O 0.11669(13) 0.6871(2) 0.09130(18) 0.0402(7) Uani 1 1 d . . . .
O5 O 0.1540(2) 0.9344(3) 0.1876(3) 0.0677(14) Uani 1 1 d . . . .
H5 H 0.134759 0.919675 0.147108 0.102 Uiso 1 1 calc R U . .
O6 O 0.19341(13) 0.6211(2) 0.20637(18) 0.0432(8) Uani 1 1 d . . . .
O7 O 0.10824(13) 0.5367(3) 0.15832(18) 0.0434(8) Uani 1 1 d . . . .
H7A H 0.134830 0.508002 0.171101 0.065 Uiso 1 1 d R U . .
H7B H 0.115930 0.585872 0.178711 0.065 Uiso 1 1 d R U . .
O8 O 0.06092(13) 0.6406(2) -0.04557(18) 0.0431(8) Uani 1 1 d . . . .
H8A H 0.035665 0.624037 -0.082631 0.065 Uiso 1 1 calc R U . .
O9 O 0.00107(11) 0.4859(2) -0.05967(16) 0.0321(6) Uani 1 1 d . . A 2
O10 O -0.02018(15) 0.5875(3) -0.1670(2) 0.0538(10) Uani 1 1 d . . B 1
O11 O -0.10281(17) 0.5736(3) -0.2386(2) 0.0559(10) Uani 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'
Co Co 0.3494 0.9721 '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'
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
O4 Co1 O6 89.08(15) . .
O4 Co1 N5 93.45(17) . .
O6 Co1 N5 173.07(18) . .
O4 Co1 N6 85.95(16) . .
O6 Co1 N6 86.96(17) . .
N5 Co1 N6 86.79(18) . .
O4 Co1 N7 85.92(17) . .
O6 Co1 N7 93.02(17) . .
N5 Co1 N7 93.60(19) . .
N6 Co1 N7 171.87(18) . .
O4 Co1 N4 173.38(17) . .
O6 Co1 N4 89.79(17) . .
N5 Co1 N4 86.96(18) . .
N6 Co1 N4 87.48(18) . .
N7 Co1 N4 100.65(19) . .
O4 Co1 Tb1 39.02(10) . .
O6 Co1 Tb1 86.69(11) . .
N5 Co1 Tb1 99.33(13) . .
N6 Co1 Tb1 124.63(12) . .
N7 Co1 Tb1 47.29(13) . .
N4 Co1 Tb1 147.37(14) . .
O1 Co2 O3 89.19(14) . .
O1 Co2 N2 173.38(15) . .
O3 Co2 N2 92.15(16) . .
O1 Co2 N1 89.19(15) . .
O3 Co2 N1 171.90(16) . .
N2 Co2 N1 88.58(17) . .
O1 Co2 O9 84.74(13) . .
O3 Co2 O9 85.50(14) . .
N2 Co2 O9 101.82(15) . .
N1 Co2 O9 102.25(15) . .
O1 Co2 N3 88.61(16) . .
O3 Co2 N3 83.34(17) . .
N2 Co2 N3 85.11(18) . .
N1 Co2 N3 88.69(18) . .
O9 Co2 N3 167.08(16) . .
O1 Co2 Tb1 98.19(10) . .
O3 Co2 Tb1 42.19(10) . .
N2 Co2 Tb1 87.11(12) . .
N1 Co2 Tb1 145.90(12) . .
O9 Co2 Tb1 46.09(9) . .
N3 Co2 Tb1 124.53(14) . .
O1 Co2 Tb1 39.23(9) . 5_565
O3 Co2 Tb1 87.89(10) . 5_565
N2 Co2 Tb1 147.29(12) . 5_565
N1 Co2 Tb1 95.84(12) . 5_565
N3 Co2 Tb1 127.28(13) . 5_565
Tb1 Co2 Tb1 71.218(14) . 5_565
O1 Tb1 O7 102.18(12) 5_565 .
O1 Tb1 O3 145.69(11) 5_565 .
O7 Tb1 O3 79.82(12) . .
O1 Tb1 O4 77.00(12) 5_565 .
O7 Tb1 O4 76.31(12) . .
O3 Tb1 O4 135.18(12) . .
O1 Tb1 O8 81.52(11) 5_565 .
O7 Tb1 O8 147.16(12) . .
O3 Tb1 O8 115.42(12) . .
O4 Tb1 O8 72.77(12) . .
O1 Tb1 O9 92.73(11) 5_565 .
O7 Tb1 O9 136.73(11) . .
O3 Tb1 O9 66.05(11) . .
O4 Tb1 O9 146.95(11) . .
O8 Tb1 O9 74.69(11) . .
O1 Tb1 O9 65.73(10) 5_565 5_565
O7 Tb1 O9 76.11(11) . 5_565
O3 Tb1 O9 81.99(10) . 5_565
O4 Tb1 O9 126.81(11) . 5_565
O8 Tb1 O9 132.47(11) . 5_565
O9 Tb1 O9 73.60(11) . 5_565
O1 Tb1 N7 139.70(13) 5_565 .
O7 Tb1 N7 75.62(13) . .
O3 Tb1 N7 74.40(13) . .
O4 Tb1 N7 63.24(13) . .
O8 Tb1 N7 80.77(13) . .
O9 Tb1 N7 116.75(12) . .
O9 Tb1 N7 145.78(12) 5_565 .
O1 Tb1 Co2 126.74(8) 5_565 .
O7 Tb1 Co2 112.13(10) . .
O3 Tb1 Co2 32.95(8) . .
O4 Tb1 Co2 148.82(8) . .
O8 Tb1 Co2 89.72(9) . .
O9 Tb1 Co2 35.05(7) . .
O9 Tb1 Co2 84.08(7) 5_565 .
N7 Tb1 Co2 89.05(10) . .
O1 Tb1 Co2 31.47(8) 5_565 5_565
O7 Tb1 Co2 88.73(9) . 5_565
O3 Tb1 Co2 115.70(8) . 5_565
O4 Tb1 Co2 101.18(8) . 5_565
O8 Tb1 Co2 107.76(9) . 5_565
N7 Tb1 Co2 159.89(10) . 5_565
Co2 Tb1 Co2 108.782(14) . 5_565
O1 Tb1 Co1 107.38(8) 5_565 .
O7 Tb1 Co1 70.45(8) . .
O3 Tb1 Co1 105.50(8) . .
O4 Tb1 Co1 30.39(8) . .
O8 Tb1 Co1 77.27(9) . .
O9 Tb1 Co1 142.42(7) . .
O9 Tb1 Co1 143.54(7) 5_565 .
N7 Tb1 Co1 33.12(10) . .
Co2 Tb1 Co1 121.680(16) . .
Co2 Tb1 Co1 129.426(19) 5_565 .
O1 Tb1 Tb1 76.80(8) 5_565 5_565
O7 Tb1 Tb1 107.56(8) . 5_565
O3 Tb1 Tb1 70.14(8) . 5_565
O4 Tb1 Tb1 153.73(8) . 5_565
O8 Tb1 Tb1 105.06(9) . 5_565
N7 Tb1 Tb1 142.99(10) . 5_565
Co2 Tb1 Tb1 55.016(12) . 5_565
Co2 Tb1 Tb1 53.766(15) 5_565 5_565
Co1 Tb1 Tb1 175.585(15) . 5_565
N1 C1 C2 122.2(5) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 118.0(5) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.2(5) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 N1 120.1(5) . .
C4 C5 C6 123.0(5) . .
N1 C5 C6 116.9(5) . .
C5 C6 N3 112.3(4) . .
C5 C6 H6A 109.1 . .
N3 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
N3 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N2 C7 C8 121.5(5) . .
N2 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C9 118.5(5) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 119.4(5) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 120.5(6) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 N2 121.2(5) . .
C10 C11 C12 124.1(5) . .
N2 C11 C12 114.7(4) . .
C11 C12 N3 108.7(4) . .
C11 C12 H12A 109.9 . .
N3 C12 H12A 109.9 . .
C11 C12 H12B 109.9 . .
N3 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
N3 C13 C16 105.0(4) . .
N3 C13 C14 114.1(4) . .
C16 C13 C14 112.5(4) . .
N3 C13 C15 105.5(4) . .
C16 C13 C15 107.6(4) . .
C14 C13 C15 111.4(4) . .
O2 C14 C13 108.6(4) . .
O2 C14 H14A 110.0 . .
C13 C14 H14A 110.0 . .
O2 C14 H14B 110.0 . .
C13 C14 H14B 110.0 . .
H14A C14 H14B 108.4 . .
O3 C15 C13 108.8(4) . .
O3 C15 H15A 109.9 . .
C13 C15 H15A 109.9 . .
O3 C15 H15B 109.9 . .
C13 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
O1 C16 C13 106.3(4) . .
O1 C16 H16A 110.5 . .
C13 C16 H16A 110.5 . .
O1 C16 H16B 110.5 . .
C13 C16 H16B 110.5 . .
H16A C16 H16B 108.7 . .
N4 C17 C18 122.6(6) . .
N4 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C17 C18 C19 119.0(6) . .
C17 C18 H18A 120.5 . .
C19 C18 H18A 120.5 . .
C20 C19 C18 119.5(6) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 118.5(6) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
N4 C21 C20 121.5(5) . .
N4 C21 C22 116.6(5) . .
C20 C21 C22 121.8(5) . .
N6 C22 C21 110.0(4) . .
N6 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
N6 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
N5 C23 C24 121.6(6) . .
N5 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C25 119.4(6) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119.2(5) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 118.1(6) . .
C25 C26 H26 121.0 . .
C27 C26 H26 121.0 . .
N5 C27 C26 123.2(5) . .
N5 C27 C28 113.8(4) . .
C26 C27 C28 123.1(5) . .
N6 C28 C27 110.4(4) . .
N6 C28 H28A 109.6 . .
C27 C28 H28A 109.6 . .
N6 C28 H28B 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
O5 C29 C30 115.6(5) . .
O5 C29 H29A 108.4 . .
C30 C29 H29A 108.4 . .
O5 C29 H29B 108.4 . .
C30 C29 H29B 108.4 . .
H29A C29 H29B 107.4 . .
N6 C30 C32 104.1(4) . .
N6 C30 C29 114.0(4) . .
C32 C30 C29 112.9(5) . .
N6 C30 C31 104.8(4) . .
C32 C30 C31 109.1(4) . .
C29 C30 C31 111.4(5) . .
O6 C31 C30 108.6(4) . .
O6 C31 H31A 110.0 . .
C30 C31 H31A 110.0 . .
O6 C31 H31B 110.0 . .
C30 C31 H31B 110.0 . .
H31A C31 H31B 108.3 . .
O4 C32 C30 109.6(4) . .
O4 C32 H32A 109.7 . .
C30 C32 H32A 109.7 . .
O4 C32 H32B 109.7 . .
C30 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
O10 C33 O11 124.7(5) . .
O10 C33 C34 119.1(5) . .
O11 C33 C34 116.1(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C1 N1 C5 119.9(5) . .
C1 N1 Co2 128.0(3) . .
C5 N1 Co2 111.9(4) . .
C7 N2 C11 118.7(4) . .
C7 N2 Co2 127.5(3) . .
C11 N2 Co2 113.6(3) . .
C12 N3 C6 111.7(4) . .
C12 N3 C13 114.5(4) . .
C6 N3 C13 114.4(4) . .
C12 N3 Co2 108.3(3) . .
C6 N3 Co2 109.4(3) . .
C13 N3 Co2 97.2(3) . .
C17 N4 C21 118.8(5) . .
C17 N4 Co1 128.1(4) . .
C21 N4 Co1 113.1(4) . .
C27 N5 C23 118.6(5) . .
C27 N5 Co1 113.9(3) . .
C23 N5 Co1 127.0(4) . .
C28 N6 C30 116.3(4) . .
C28 N6 C22 110.9(4) . .
C30 N6 C22 113.5(4) . .
C28 N6 Co1 108.8(3) . .
C30 N6 Co1 97.4(3) . .
C22 N6 Co1 108.8(3) . .
N8 N7 Co1 115.0(4) . .
N8 N7 Tb1 116.2(3) . .
Co1 N7 Tb1 99.59(18) . .
N9 N8 N7 176.5(6) . .
C16 O1 Co2 109.8(3) . .
C16 O1 Tb1 137.0(3) . 5_565
Co2 O1 Tb1 109.30(14) . 5_565
C14 O2 H2A 109.5 . .
C15 O3 Co2 109.4(3) . .
C15 O3 Tb1 137.5(3) . .
Co2 O3 Tb1 104.86(14) . .
C32 O4 Co1 110.3(3) . .
C32 O4 Tb1 128.8(3) . .
Co1 O4 Tb1 110.59(15) . .
C29 O5 H5 109.5 . .
C31 O6 Co1 110.2(3) . .
Tb1 O7 H7A 109.3 . .
Tb1 O7 H7B 108.9 . .
H7A O7 H7B 109.5 . .
Tb1 O8 H8A 109.5 . .
Co2 O9 Tb1 98.86(13) . .
Co2 O9 Tb1 100.18(12) . 5_565
Tb1 O9 Tb1 106.41(11) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.894(3) .
Co1 O6 1.903(4) .
Co1 N5 1.916(4) .
Co1 N6 1.937(4) .
Co1 N7 1.942(4) .
Co1 N4 1.931(4) .
Co2 O1 1.885(3) .
Co2 O3 1.887(3) .
Co2 N2 1.935(4) .
Co2 N1 1.937(4) .
Co2 O9 1.949(3) .
Co2 N3 1.929(4) .
Tb1 O1 2.282(3) 5_565
Tb1 O7 2.330(4) .
Tb1 O3 2.330(3) .
Tb1 O4 2.358(3) .
Tb1 O8 2.391(3) .
Tb1 O9 2.445(3) .
Tb1 O9 2.470(3) 5_565
Tb1 N7 2.612(4) .
C1 N1 1.329(7) .
C1 C2 1.391(8) .
C1 H1 0.9500 .
C2 C3 1.397(9) .
C2 H2 0.9500 .
C3 C4 1.363(9) .
C3 H3 0.9500 .
C4 C5 1.385(8) .
C4 H4 0.9500 .
C5 N1 1.364(6) .
C5 C6 1.510(8) .
C6 N3 1.501(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.343(6) .
C7 C8 1.391(6) .
C7 H7 0.9500 .
C8 C9 1.380(9) .
C8 H8 0.9500 .
C9 C10 1.343(9) .
C9 H9 0.9500 .
C10 C11 1.376(7) .
C10 H10 0.9500 .
C11 N2 1.347(6) .
C11 C12 1.508(7) .
C12 N3 1.490(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N3 1.506(6) .
C13 C16 1.529(7) .
C13 C14 1.539(7) .
C13 C15 1.560(7) .
C14 O2 1.467(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O3 1.427(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O1 1.430(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N4 1.353(7) .
C17 C18 1.359(9) .
C17 H17 0.9500 .
C18 C19 1.376(10) .
C18 H18A 0.9500 .
C19 C20 1.392(9) .
C19 H19 0.9500 .
C20 C21 1.387(8) .
C20 H20 0.9500 .
C21 N4 1.344(7) .
C21 C22 1.513(8) .
C22 N6 1.513(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N5 1.337(7) .
C23 C24 1.377(8) .
C23 H23 0.9500 .
C24 C25 1.392(9) .
C24 H24 0.9500 .
C25 C26 1.388(9) .
C25 H25 0.9500 .
C26 C27 1.364(7) .
C26 H26 0.9500 .
C27 N5 1.358(7) .
C27 C28 1.527(8) .
C28 N6 1.470(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O5 1.392(8) .
C29 C30 1.512(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N6 1.535(6) .
C30 C32 1.542(8) .
C30 C31 1.547(8) .
C31 O6 1.438(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O4 1.421(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O10 1.241(7) .
C33 O11 1.270(7) .
C33 C34 1.471(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N7 N8 1.248(7) .
N8 N9 1.141(8) .
O2 H2A 0.8400 .
O5 H5 0.8400 .
O7 H7A 0.8499 .
O7 H7B 0.8502 .
O8 H8A 0.8400 .
