#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/81/2228101.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_2228101
loop_
_publ_author_name
'Wu, Bin'
'Zhao, Cheng-Xin'
_publ_section_title
;
 Bis(2,2'-bipyridine)-1κ²N,N';3κ²N,N'-hexa-μ-methacrylato-1:2κ⁶O:O';2:3κ⁶O:O'-(nitrato-2κ²O,O')-1,3-dicobalt(II)-2-terbium(III)
;
_journal_coeditor_code           XU5010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1075
_journal_paper_doi               10.1107/S1600536810031053
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 Tb (C4 H5 O2)6 (N O3) (C10 H8 N2)2]'
_chemical_formula_moiety         'C44 H46 Co2 N5 O15 Tb'
_chemical_formula_sum            'C44 H46 Co2 N5 O15 Tb'
_chemical_formula_weight         1161.64
_chemical_name_systematic
;
Bis(2,2'-bipyridine)-1κ²N,N';3κ²N,N'-hexa-
μ-methacrylato-1:2κ⁶O:O';2:3κ⁶O:O'-
(nitrato-2κ²O,O')-1,3-dicobalt(II)-2-terbium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.912(2)
_cell_angle_beta                 99.950(2)
_cell_angle_gamma                99.845(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3717(6)
_cell_length_b                   13.4396(5)
_cell_length_c                   16.3572(8)
_cell_measurement_reflns_used    10681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.02
_cell_volume                     2330.26(19)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13172
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.866
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+2.6217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                7272
_reflns_number_total             8051
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5010.cif
_cod_data_source_block           I
_cod_database_code               2228101
_cod_database_fobs_code          2228101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb 0.349851(12) 0.235738(10) 0.240894(8) 0.01582(5) Uani d . 1 . .
Co Co1 0.28569(3) 0.09556(3) 0.41926(2) 0.01591(9) Uani d . 1 . .
Co Co2 0.28401(3) 0.42261(3) 0.10445(2) 0.01763(9) Uani d . 1 . .
O O1 0.45584(18) 0.17936(16) 0.47967(13) 0.0221(4) Uani d . 1 . .
O O2 0.47217(19) 0.26143(17) 0.37769(13) 0.0268(5) Uani d . 1 . .
O O3 0.19771(19) 0.21432(16) 0.45824(14) 0.0253(5) Uani d . 1 . .
O O4 0.2203(2) 0.2614(3) 0.33945(16) 0.0486(7) Uani d . 1 . .
O O5 0.33886(19) -0.01681(16) 0.33430(13) 0.0237(5) Uani d . 1 . .
O O6 0.2821(2) 0.06055(17) 0.23263(16) 0.0308(5) Uani d . 1 . .
O O7 0.5251(2) 0.14495(17) 0.22325(14) 0.0272(5) Uani d . 1 . .
O O8 0.56465(19) 0.31214(17) 0.23419(14) 0.0253(5) Uani d . 1 . .
O O9 0.7096(2) 0.2241(2) 0.22484(17) 0.0405(6) Uani d . 1 . .
O O10 0.15112(19) 0.22751(18) 0.16450(14) 0.0270(5) Uani d . 1 . .
O O11 0.13244(19) 0.30122(16) 0.05503(14) 0.0243(5) Uani d . 1 . .
O O12 0.35412(19) 0.19272(17) 0.09420(13) 0.0255(5) Uani d . 1 . .
O O13 0.38403(19) 0.33206(16) 0.04124(13) 0.0235(4) Uani d . 1 . .
O O14 0.36667(18) 0.41464(16) 0.24671(13) 0.0229(4) Uani d . 1 . .
O O15 0.43760(19) 0.53596(16) 0.18666(13) 0.0253(5) Uani d . 1 . .
N N1 0.1041(2) -0.00293(19) 0.36608(15) 0.0189(5) Uani d . 1 . .
N N2 0.2646(2) 0.01087(18) 0.50865(15) 0.0173(5) Uani d . 1 . .
N N3 0.6023(2) 0.2265(2) 0.22695(17) 0.0263(6) Uani d . 1 . .
N N4 0.1622(2) 0.5164(2) 0.14918(16) 0.0225(5) Uani d . 1 . .
N N5 0.2614(2) 0.50765(19) 0.01371(16) 0.0208(5) Uani d . 1 . .
C C1 0.0287(3) -0.0066(2) 0.29172(19) 0.0235(6) Uani d . 1 . .
H H1 0.0560 0.0359 0.2585 0.028 Uiso calc R 1 . .
C C2 -0.0880(3) -0.0713(3) 0.2625(2) 0.0263(7) Uani d . 1 . .
H H2 -0.1375 -0.0727 0.2104 0.032 Uiso calc R 1 . .
C C3 -0.1289(3) -0.1337(2) 0.31281(19) 0.0234(6) Uani d . 1 . .
H H3 -0.2066 -0.1778 0.2950 0.028 Uiso calc R 1 . .
C C4 -0.0520(3) -0.1294(2) 0.39046(19) 0.0215(6) Uani d . 1 . .
H H4 -0.0783 -0.1698 0.4255 0.026 Uiso calc R 1 . .
C C5 0.0650(3) -0.0639(2) 0.41511(18) 0.0183(6) Uani d . 1 . .
C C6 0.1558(3) -0.0565(2) 0.49490(18) 0.0180(6) Uani d . 1 . .
C C7 0.1328(3) -0.1151(2) 0.55283(19) 0.0221(6) Uani d . 1 . .
H H7 0.0568 -0.1598 0.5438 0.027 Uiso calc R 1 . .
C C8 0.2248(3) -0.1057(2) 0.6238(2) 0.0262(7) Uani d . 1 . .
H H8 0.2109 -0.1443 0.6627 0.031 Uiso calc R 1 . .
C C9 0.3378(3) -0.0386(2) 0.6366(2) 0.0248(7) Uani d . 1 . .
H H9 0.4009 -0.0320 0.6834 0.030 Uiso calc R 1 . .
C C10 0.3538(3) 0.0187(2) 0.57728(19) 0.0226(6) Uani d . 1 . .
H H10 0.4291 0.0640 0.5853 0.027 Uiso calc R 1 . .
C C11 0.5147(3) 0.2422(2) 0.44716(18) 0.0184(6) Uani d . 1 . .
C C12 0.6439(3) 0.2969(2) 0.4958(2) 0.0235(6) Uani d . 1 . .
C C13 0.6891(3) 0.2726(3) 0.5778(2) 0.0353(8) Uani d . 1 . .
H H13A 0.7746 0.3050 0.5992 0.053 Uiso calc R 1 . .
H H13B 0.6776 0.1978 0.5676 0.053 Uiso calc R 1 . .
H H13C 0.6443 0.2992 0.6196 0.053 Uiso calc R 1 . .
C C14 0.7116(3) 0.3622(3) 0.4627(3) 0.0372(8) Uani d . 1 . .
H H14A 0.7919 0.3953 0.4915 0.045 Uiso calc R 1 . .
H H14B 0.6783 0.3745 0.4109 0.045 Uiso calc R 1 . .
C C15 0.1775(3) 0.2680(2) 0.40533(18) 0.0217(6) Uani d . 1 . .
C C16 0.0906(3) 0.3387(2) 0.4226(2) 0.0232(6) Uani d . 1 . .
C C17 0.0866(3) 0.3841(2) 0.5151(2) 0.0293(7) Uani d . 1 . .
H H17A 0.0281 0.4279 0.5176 0.044 Uiso calc R 1 . .
H H17B 0.1661 0.4254 0.5467 0.044 Uiso calc R 1 . .
H H17C 0.0631 0.3282 0.5401 0.044 Uiso calc R 1 . .
C C18 0.0152(4) 0.3511(3) 0.3553(3) 0.0415(9) Uani d . 1 . .
H H18A 0.0174 0.3163 0.2993 0.050 Uiso calc R 1 . .
H H18B -0.0394 0.3946 0.3644 0.050 Uiso calc R 1 . .
C C19 0.3180(2) -0.0150(2) 0.2567(2) 0.0206(6) Uani d . 1 . .
C C20 0.3335(3) -0.1085(2) 0.19035(19) 0.0209(6) Uani d . 1 . .
C C21 0.3480(3) -0.2036(2) 0.2209(2) 0.0299(7) Uani d . 1 . .
H H21A 0.3576 -0.2581 0.1740 0.045 Uiso calc R 1 . .
H H21B 0.2767 -0.2282 0.2406 0.045 Uiso calc R 1 . .
H H21C 0.4190 -0.1853 0.2674 0.045 Uiso calc R 1 . .
C C22 0.3347(3) -0.1025(3) 0.1107(2) 0.0348(8) Uani d . 1 . .
H H22A 0.3449 -0.1595 0.0695 0.042 Uiso calc R 1 . .
H H22B 0.3252 -0.0411 0.0960 0.042 Uiso calc R 1 . .
C C23 0.0991(3) 0.2310(2) 0.09099(19) 0.0219(6) Uani d . 1 . .
C C24 -0.0130(3) 0.1450(2) 0.0413(2) 0.0246(7) Uani d . 1 . .
C C25 -0.0923(3) 0.1017(3) 0.0924(3) 0.0394(9) Uani d . 1 . .
H H25A -0.1544 0.0431 0.0550 0.059 Uiso calc R 1 . .
H H25B -0.1304 0.1549 0.1200 0.059 Uiso calc R 1 . .
H H25C -0.0440 0.0788 0.1355 0.059 Uiso calc R 1 . .
C C26 -0.0316(3) 0.1097(3) -0.0457(2) 0.0336(8) Uani d . 1 . .
H H26A -0.0978 0.0549 -0.0767 0.040 Uiso calc R 1 . .
H H26B 0.0217 0.1402 -0.0745 0.040 Uiso calc R 1 . .
C C27 0.3746(3) 0.2350(2) 0.03536(19) 0.0215(6) Uani d . 1 . .
C C28 0.3872(3) 0.1660(2) -0.04942(19) 0.0227(6) Uani d . 1 . .
C C29 0.3929(3) 0.0663(3) -0.0578(2) 0.0327(8) Uani d . 1 . .
H H29A 0.4009 0.0247 -0.1100 0.039 Uiso calc R 1 . .
H H29B 0.3888 0.0381 -0.0115 0.039 Uiso calc R 1 . .
C C30 0.3930(3) 0.2180(3) -0.1208(2) 0.0328(8) Uani d . 1 . .
H H30A 0.3975 0.1674 -0.1721 0.049 Uiso calc R 1 . .
H H30B 0.4643 0.2745 -0.1038 0.049 Uiso calc R 1 . .
H H30C 0.3210 0.2452 -0.1321 0.049 Uiso calc R 1 . .
C C31 0.4425(3) 0.5002(2) 0.25101(19) 0.0206(6) Uani d . 1 . .
C C32 0.5337(3) 0.5618(2) 0.33372(19) 0.0216(6) Uani d . 1 . .
C C33 0.5287(3) 0.5358(3) 0.4066(2) 0.0303(7) Uani d . 1 . .
H H33A 0.5833 0.5756 0.4579 0.036 Uiso calc R 1 . .
H H33B 0.4707 0.4778 0.4064 0.036 Uiso calc R 1 . .
C C34 0.6245(3) 0.6542(3) 0.3283(2) 0.0351(8) Uani d . 1 . .
H H34A 0.6748 0.6901 0.3847 0.053 Uiso calc R 1 . .
H H34B 0.5814 0.7014 0.3067 0.053 Uiso calc R 1 . .
H H34C 0.6751 0.6299 0.2899 0.053 Uiso calc R 1 . .
C C35 0.1151(3) 0.5158(3) 0.2190(2) 0.0286(7) Uani d . 1 . .
H H35 0.1427 0.4767 0.2551 0.034 Uiso calc R 1 . .
C C36 0.0271(3) 0.5709(3) 0.2390(2) 0.0364(8) Uani d . 1 . .
H H36 -0.0031 0.5698 0.2882 0.044 Uiso calc R 1 . .
C C37 -0.0150(3) 0.6276(3) 0.1847(2) 0.0353(8) Uani d . 1 . .
H H37 -0.0749 0.6647 0.1967 0.042 Uiso calc R 1 . .
C C38 0.0321(3) 0.6291(2) 0.1125(2) 0.0282(7) Uani d . 1 . .
H H38 0.0045 0.6670 0.0753 0.034 Uiso calc R 1 . .
C C39 0.1215(3) 0.5727(2) 0.09632(19) 0.0221(6) Uani d . 1 . .
C C40 0.1818(3) 0.5716(2) 0.02266(19) 0.0215(6) Uani d . 1 . .
C C41 0.1620(3) 0.6338(3) -0.0332(2) 0.0308(7) Uani d . 1 . .
H H41 0.1064 0.6769 -0.0268 0.037 Uiso calc R 1 . .
C C42 0.2259(3) 0.6308(3) -0.0981(2) 0.0362(8) Uani d . 1 . .
H H42 0.2129 0.6711 -0.1363 0.043 Uiso calc R 1 . .
C C43 0.3096(3) 0.5670(3) -0.1056(2) 0.0328(8) Uani d . 1 . .
H H43 0.3549 0.5651 -0.1479 0.039 Uiso calc R 1 . .
C C44 0.3244(3) 0.5060(3) -0.0484(2) 0.0267(7) Uani d . 1 . .
H H44 0.3799 0.4627 -0.0535 0.032 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Tb O2 . . 89.72(8) ?
O6 Tb O12 . . 91.10(8) ?
O2 Tb O12 . . 141.89(7) ?
O6 Tb O10 . . 86.68(8) ?
O2 Tb O10 . . 144.54(7) ?
O12 Tb O10 . . 73.50(7) ?
O6 Tb O14 . . 165.64(7) ?
O2 Tb O14 . . 97.02(7) ?
O12 Tb O14 . . 91.36(7) ?
O10 Tb O14 . . 80.47(7) ?
O6 Tb O4 . . 83.07(10) ?
O2 Tb O4 . . 73.78(8) ?
O12 Tb O4 . . 144.05(8) ?
O10 Tb O4 . . 70.76(8) ?
O14 Tb O4 . . 86.65(9) ?
O6 Tb O8 . . 122.83(7) ?
O2 Tb O8 . . 73.60(7) ?
O12 Tb O8 . . 74.10(7) ?
O10 Tb O8 . . 136.02(7) ?
O14 Tb O8 . . 71.39(7) ?
O4 Tb O8 . . 137.65(9) ?
O6 Tb O7 . . 71.84(7) ?
O2 Tb O7 . . 71.68(7) ?
O12 Tb O7 . . 72.45(7) ?
O10 Tb O7 . . 138.97(7) ?
O14 Tb O7 . . 122.32(7) ?
O4 Tb O7 . . 136.89(8) ?
O8 Tb O7 . . 51.00(7) ?
O1 Co1 O5 . . 95.93(8) ?
O1 Co1 O3 . . 96.07(8) ?
O5 Co1 O3 . . 156.98(8) ?
O1 Co1 N2 . . 96.20(9) ?
O5 Co1 N2 . . 96.25(9) ?
O3 Co1 N2 . . 101.89(9) ?
O1 Co1 N1 . . 173.49(8) ?
O5 Co1 N1 . . 84.80(9) ?
O3 Co1 N1 . . 85.48(9) ?
N2 Co1 N1 . . 77.30(9) ?
O13 Co2 O11 . . 89.61(9) ?
O13 Co2 N5 . . 94.45(9) ?
O11 Co2 N5 . . 100.68(9) ?
O13 Co2 O15 . . 94.95(9) ?
O11 Co2 O15 . . 164.39(8) ?
N5 Co2 O15 . . 93.85(9) ?
O13 Co2 N4 . . 170.11(9) ?
O11 Co2 N4 . . 86.32(9) ?
N5 Co2 N4 . . 77.49(10) ?
O15 Co2 N4 . . 91.34(9) ?
O13 Co2 O14 . . 97.41(8) ?
O11 Co2 O14 . . 106.35(8) ?
N5 Co2 O14 . . 150.45(9) ?
O15 Co2 O14 . . 58.29(7) ?
N4 Co2 O14 . . 92.38(8) ?
C11 O1 Co1 . . 121.33(18) ?
C11 O2 Tb . . 158.9(2) ?
C15 O3 Co1 . . 115.23(19) ?
C15 O4 Tb . . 162.7(2) ?
C19 O5 Co1 . . 116.41(19) ?
C19 O6 Tb . . 141.31(19) ?
N3 O7 Tb . . 95.80(17) ?
N3 O8 Tb . . 96.05(16) ?
C23 O10 Tb . . 138.55(19) ?
C23 O11 Co2 . . 125.38(19) ?
C27 O12 Tb . . 141.3(2) ?
C27 O13 Co2 . . 124.09(18) ?
C31 O14 Tb . . 143.88(18) ?
C31 O14 Co2 . . 84.09(17) ?
Tb O14 Co2 . . 107.30(8) ?
C31 O15 Co2 . . 97.56(18) ?
C1 N1 C5 . . 119.0(2) ?
C1 N1 Co1 . . 126.30(19) ?
C5 N1 Co1 . . 114.68(19) ?
C10 N2 C6 . . 119.5(2) ?
C10 N2 Co1 . . 123.40(19) ?
C6 N2 Co1 . . 117.13(18) ?
O9 N3 O7 . . 121.5(3) ?
O9 N3 O8 . . 121.4(3) ?
O7 N3 O8 . . 117.1(2) ?
C35 N4 C39 . . 118.8(3) ?
C35 N4 Co2 . . 125.8(2) ?
C39 N4 Co2 . . 115.0(2) ?
C44 N5 C40 . . 119.4(3) ?
C44 N5 Co2 . . 124.1(2) ?
C40 N5 Co2 . . 116.35(19) ?
N1 C1 C2 . . 122.8(3) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 118.4(3) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C2 C3 C4 . . 119.1(3) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 121.3(3) ?
N1 C5 C6 . . 115.1(2) ?
C4 C5 C6 . . 123.7(3) ?
N2 C6 C7 . . 120.9(3) ?
N2 C6 C5 . . 115.7(2) ?
C7 C6 C5 . . 123.3(3) ?
C8 C7 C6 . . 119.1(3) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C7 C8 C9 . . 119.9(3) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 118.0(3) ?
C10 C9 H9 . . 121.0 ?
C8 C9 H9 . . 121.0 ?
N2 C10 C9 . . 122.5(3) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
O2 C11 O1 . . 124.1(3) ?
O2 C11 C12 . . 119.0(3) ?
O1 C11 C12 . . 116.9(3) ?
C14 C12 C13 . . 123.8(3) ?
C14 C12 C11 . . 119.2(3) ?
C13 C12 C11 . . 116.9(3) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 120.0 ?
C12 C14 H14B . . 120.0 ?
H14A C14 H14B . . 120.0 ?
O4 C15 O3 . . 124.3(3) ?
O4 C15 C16 . . 119.4(3) ?
O3 C15 C16 . . 116.2(3) ?
C18 C16 C15 . . 118.5(3) ?
C18 C16 C17 . . 123.8(3) ?
C15 C16 C17 . . 117.5(3) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 120.0 ?
C16 C18 H18B . . 120.0 ?
H18A C18 H18B . . 120.0 ?
O5 C19 O6 . . 122.9(3) ?
O5 C19 C20 . . 117.3(3) ?
O6 C19 C20 . . 119.8(3) ?
C22 C20 C21 . . 124.4(3) ?
C22 C20 C19 . . 119.4(3) ?
C21 C20 C19 . . 116.2(2) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 120.0 ?
C20 C22 H22B . . 120.0 ?
H22A C22 H22B . . 120.0 ?
O10 C23 O11 . . 125.1(3) ?
O10 C23 C24 . . 118.0(3) ?
O11 C23 C24 . . 116.9(3) ?
C26 C24 C25 . . 123.9(3) ?
C26 C24 C23 . . 119.1(3) ?
C25 C24 C23 . . 117.0(3) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 120.0 ?
C24 C26 H26B . . 120.0 ?
H26A C26 H26B . . 120.0 ?
O12 C27 O13 . . 124.7(3) ?
O12 C27 C28 . . 118.6(3) ?
O13 C27 C28 . . 116.6(3) ?
C29 C28 C30 . . 123.5(3) ?
C29 C28 C27 . . 120.7(3) ?
C30 C28 C27 . . 115.8(3) ?
C28 C29 H29A . . 120.0 ?
C28 C29 H29B . . 120.0 ?
H29A C29 H29B . . 120.0 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O15 C31 O14 . . 120.0(3) ?
O15 C31 C32 . . 118.6(3) ?
O14 C31 C32 . . 121.3(3) ?
C33 C32 C34 . . 123.5(3) ?
C33 C32 C31 . . 120.3(3) ?
C34 C32 C31 . . 116.2(3) ?
C32 C33 H33A . . 120.0 ?
C32 C33 H33B . . 120.0 ?
H33A C33 H33B . . 120.0 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N4 C35 C36 . . 122.4(3) ?
N4 C35 H35 . . 118.8 ?
C36 C35 H35 . . 118.8 ?
C37 C36 C35 . . 118.7(3) ?
C37 C36 H36 . . 120.6 ?
C35 C36 H36 . . 120.6 ?
C36 C37 C38 . . 119.7(3) ?
C36 C37 H37 . . 120.1 ?
C38 C37 H37 . . 120.1 ?
C37 C38 C39 . . 118.8(3) ?
C37 C38 H38 . . 120.6 ?
C39 C38 H38 . . 120.6 ?
N4 C39 C38 . . 121.5(3) ?
N4 C39 C40 . . 115.0(3) ?
C38 C39 C40 . . 123.5(3) ?
N5 C40 C41 . . 121.1(3) ?
N5 C40 C39 . . 115.6(2) ?
C41 C40 C39 . . 123.3(3) ?
C42 C41 C40 . . 119.4(3) ?
C42 C41 H41 . . 120.3 ?
C40 C41 H41 . . 120.3 ?
C43 C42 C41 . . 119.3(3) ?
C43 C42 H42 . . 120.4 ?
C41 C42 H42 . . 120.4 ?
C42 C43 C44 . . 118.6(3) ?
C42 C43 H43 . . 120.7 ?
C44 C43 H43 . . 120.7 ?
N5 C44 C43 . . 122.2(3) ?
N5 C44 H44 . . 118.9 ?
C43 C44 H44 . . 118.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb O6 . 2.312(2) ?
Tb O2 . 2.334(2) ?
Tb O12 . 2.340(2) ?
Tb O10 . 2.356(2) ?
Tb O14 . 2.357(2) ?
Tb O4 . 2.369(2) ?
Tb O8 . 2.514(2) ?
Tb O7 . 2.530(2) ?
Co1 O1 . 2.012(2) ?
Co1 O5 . 2.042(2) ?
Co1 O3 . 2.057(2) ?
Co1 N2 . 2.078(2) ?
Co1 N1 . 2.160(2) ?
Co2 O13 . 2.029(2) ?
Co2 O11 . 2.051(2) ?
Co2 N5 . 2.088(2) ?
Co2 O15 . 2.115(2) ?
Co2 N4 . 2.133(3) ?
Co2 O14 . 2.389(2) ?
O1 C11 . 1.260(3) ?
O2 C11 . 1.260(3) ?
O3 C15 . 1.269(4) ?
O4 C15 . 1.248(4) ?
O5 C19 . 1.257(4) ?
O6 C19 . 1.277(4) ?
O7 N3 . 1.263(3) ?
O8 N3 . 1.282(3) ?
O9 N3 . 1.232(3) ?
O10 C23 . 1.260(4) ?
O11 C23 . 1.266(4) ?
O12 C27 . 1.265(4) ?
O13 C27 . 1.269(4) ?
O14 C31 . 1.293(4) ?
O15 C31 . 1.254(4) ?
N1 C1 . 1.346(4) ?
N1 C5 . 1.352(4) ?
N2 C10 . 1.347(4) ?
N2 C6 . 1.350(4) ?
N4 C35 . 1.343(4) ?
N4 C39 . 1.352(4) ?
N5 C44 . 1.338(4) ?
N5 C40 . 1.353(4) ?
C1 C2 . 1.390(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.389(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.395(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.396(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.489(4) ?
C6 C7 . 1.401(4) ?
C7 C8 . 1.386(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.389(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.392(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.509(4) ?
C12 C14 . 1.341(5) ?
C12 C13 . 1.483(4) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9300 ?
C14 H14B . 0.9300 ?
C15 C16 . 1.499(4) ?
C16 C18 . 1.337(5) ?
C16 C17 . 1.501(4) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9300 ?
C18 H18B . 0.9300 ?
C19 C20 . 1.509(4) ?
C20 C22 . 1.327(4) ?
C20 C21 . 1.503(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9300 ?
C22 H22B . 0.9300 ?
C23 C24 . 1.518(4) ?
C24 C26 . 1.354(5) ?
C24 C25 . 1.473(5) ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9300 ?
C26 H26B . 0.9300 ?
C27 C28 . 1.516(4) ?
C28 C29 . 1.328(5) ?
C28 C30 . 1.503(4) ?
C29 H29A . 0.9300 ?
C29 H29B . 0.9300 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 C32 . 1.508(4) ?
C32 C33 . 1.328(4) ?
C32 C34 . 1.503(4) ?
C33 H33A . 0.9300 ?
C33 H33B . 0.9300 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C35 C36 . 1.381(5) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.379(5) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.382(5) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.393(4) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.484(4) ?
C40 C41 . 1.394(4) ?
C41 C42 . 1.383(5) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.387(5) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.391(4) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8 O9 2_656 0.93 2.46 3.299(4) 150 y
C9 H9 O7 2_656 0.93 2.54 3.291(4) 138 y
C38 H38 O11 2_565 0.93 2.58 3.457(4) 157 y
C42 H42 O9 2_665 0.93 2.42 3.259(5) 150 y
C43 H43 O8 2_665 0.93 2.57 3.316(4) 138 y
