#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059456.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_7059456
loop_
_publ_author_name
'Gao, Wei'
'Zhou, Ai-Mei'
'Wei, Han'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Water-stable LnIII-based coordination polymers displaying slow magnetic
 relaxation and luminescence sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6747
_journal_page_last               6759
_journal_paper_doi               10.1039/D0NJ00828A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C42 H34 N4 O19 Tb2'
_chemical_formula_weight         1216.59
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.104(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.013(3)
_cell_length_b                   13.636(3)
_cell_length_c                   23.533(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.32
_cell_volume                     4304.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26736
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2383
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0243
_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)+(0.0201P)²+3.4357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8826
_reflns_number_total             9877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00828a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7059455--7059460.cif.

 Adding full bibliography for 7059455--7059460.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059456
_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   0.731
_shelx_estimated_absorpt_t_max   0.776
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.00039(2) 0.10263(2) 0.15768(2) 0.01736(4) Uani 1 1 d . . . . .
Tb2 Tb 0.18210(2) 0.32408(2) 0.25528(2) 0.01932(4) Uani 1 1 d . . . . .
O1 O 0.27157(15) 0.20020(15) 0.34581(11) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.11875(15) 0.15678(15) 0.26843(10) 0.0261(4) Uani 1 1 d . . . . .
O3 O -0.01080(16) -0.15692(19) 0.31355(11) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.10012(16) -0.25470(15) 0.39519(12) 0.0342(5) Uani 1 1 d . . . . .
O5 O 0.40697(15) -0.04299(19) 0.53308(11) 0.0392(6) Uani 1 1 d . . . . .
O6 O 0.16549(18) 0.49293(16) 0.26510(14) 0.0426(6) Uani 1 1 d . . . . .
O7 O 0.07915(16) 0.59642(15) 0.28595(11) 0.0294(5) Uani 1 1 d . . . . .
O8 O 0.02755(15) 0.93326(15) 0.19031(12) 0.0312(5) Uani 1 1 d . . . . .
O9 O 0.14914(17) 1.00161(16) 0.18854(13) 0.0379(6) Uani 1 1 d . . . . .
O10 O 0.37628(18) 0.71312(19) 0.22273(15) 0.0494(7) Uani 1 1 d . . . . .
O11 O 0.11307(14) 0.19917(14) 0.14825(10) 0.0239(4) Uani 1 1 d . . . . .
O12 O 0.27365(15) 0.21997(16) 0.22415(10) 0.0298(5) Uani 1 1 d . . . . .
O13 O 0.16062(15) -0.02138(16) -0.07884(10) 0.0294(5) Uani 1 1 d . . . . .
O14 O 0.05671(16) -0.03971(17) -0.04602(11) 0.0341(5) Uani 1 1 d . . . . .
O15 O 0.40534(16) 0.24051(17) 0.07501(13) 0.0379(6) Uani 1 1 d . . . . .
O16 O 0.14039(18) 0.34344(17) 0.33990(12) 0.0332(5) Uani 1 1 d . . . . .
H16A H 0.0866 0.3716 0.3228 0.050 Uiso 1 1 calc R U . . .
H16C H 0.178(3) 0.389(3) 0.367(2) 0.050 Uiso 1 1 d . U . . .
O17 O 0.2003(2) 0.40043(18) 0.16945(14) 0.0470(7) Uani 1 1 d . . . . .
H17A H 0.1555 0.4405 0.1481 0.071 Uiso 1 1 calc R U . . .
H17B H 0.238(3) 0.425(4) 0.161(2) 0.071 Uiso 1 1 d . U . . .
O18 O 0.33928(17) 0.38578(17) 0.33044(14) 0.0438(6) Uani 1 1 d . . . . .
H18A H 0.3362 0.4455 0.3327 0.066 Uiso 1 1 calc R U . . .
H18C H 0.394(3) 0.362(3) 0.342(2) 0.066 Uiso 1 1 d . U . . .
O19 O 0.8957(4) 0.0360(4) 0.4210(3) 0.141(2) Uani 1 1 d . . . . .
N1 N 0.3703(3) 0.0354(3) 0.66681(19) 0.0640(10) Uani 1 1 d . . . . .
N2 N 0.5927(2) 0.0615(2) 0.10035(15) 0.0424(7) Uani 1 1 d . . . . .
N3 N 0.4845(2) 0.8132(2) 0.13645(16) 0.0459(8) Uani 1 1 d . . . . .
N4 N 1.0085(3) 0.1551(3) 0.4522(2) 0.0722(11) Uani 1 1 d . . . . .
C1 C 0.2010(2) 0.1424(2) 0.32524(14) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.2114(2) 0.0567(2) 0.36906(14) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.1362(2) -0.0123(2) 0.34887(14) 0.0235(6) Uani 1 1 d . . . . .
H3B H 0.0759 -0.0050 0.3074 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1506(2) -0.0920(2) 0.39021(14) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.2393(2) -0.1007(2) 0.45348(15) 0.0270(6) Uani 1 1 d . . . . .
H5A H 0.2490 -0.1529 0.4819 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3132(2) -0.0303(2) 0.47360(14) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.3004(2) 0.0477(2) 0.43195(15) 0.0278(6) Uani 1 1 d . . . . .
H7A H 0.3509 0.0937 0.4459 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0743(2) -0.1737(2) 0.36518(15) 0.0257(6) Uani 1 1 d . . . . .
C9 C 0.4218(2) -0.0233(2) 0.59531(16) 0.0347(7) Uani 1 1 d . . . . .
C10 C 0.5156(3) -0.0452(3) 0.65093(18) 0.0508(10) Uani 1 1 d . . . . .
H10A H 0.5643 -0.0718 0.6455 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5348(4) -0.0269(4) 0.7142(2) 0.0681(14) Uani 1 1 d . . . . .
H11A H 0.5967 -0.0415 0.7528 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4602(4) 0.0138(3) 0.7196(2) 0.0715(15) Uani 1 1 d . . . . .
H12A H 0.4741 0.0267 0.7627 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3518(3) 0.0169(3) 0.60480(19) 0.0487(9) Uani 1 1 d . . . . .
H13A H 0.2892 0.0320 0.5669 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2044(2) 0.19237(19) 0.16699(15) 0.0217(6) Uani 1 1 d . . . . .
C15 C 0.2287(2) 0.1590(2) 0.11704(14) 0.0233(6) Uani 1 1 d . . . . .
C16 C 0.1709(2) 0.0906(2) 0.06555(15) 0.0231(6) Uani 1 1 d . . . . .
H16B H 0.1162 0.0610 0.0623 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1969(2) 0.0678(2) 0.01917(14) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.2775(2) 0.1144(2) 0.02301(16) 0.0285(6) Uani 1 1 d . . . . .
H18B H 0.2943 0.0994 -0.0081 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3319(2) 0.1826(2) 0.07311(16) 0.0277(6) Uani 1 1 d . . . . .
C20 C 0.3094(2) 0.2046(2) 0.12056(15) 0.0270(6) Uani 1 1 d . . . . .
H20A H 0.3480 0.2496 0.1548 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1348(2) -0.0027(2) -0.03801(14) 0.0235(6) Uani 1 1 d . . . . .
C22 C 0.4868(2) 0.1973(2) 0.08060(16) 0.0294(7) Uani 1 1 d . . . . .
C23 C 0.5488(3) 0.2591(3) 0.0736(2) 0.0443(9) Uani 1 1 d . . . . .
H23A H 0.5343 0.3255 0.0647 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6330(3) 0.2194(3) 0.0802(2) 0.0495(10) Uani 1 1 d . . . . .
H24A H 0.6769 0.2593 0.0765 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6515(3) 0.1208(3) 0.09224(18) 0.0445(9) Uani 1 1 d . . . . .
H25A H 0.7070 0.0945 0.0948 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5118(2) 0.1000(3) 0.09530(18) 0.0367(8) Uani 1 1 d . . . . .
H26A H 0.4712 0.0594 0.1020 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1369(2) 0.5765(2) 0.26729(14) 0.0217(6) Uani 1 1 d . . . . .
C28 C 0.1742(2) 0.6613(2) 0.24663(15) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.1289(2) 0.7523(2) 0.23445(15) 0.0242(6) Uani 1 1 d . . . . .
H29A H 0.0744 0.7605 0.2382 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1651(2) 0.8317(2) 0.21657(16) 0.0279(6) Uani 1 1 d . . . . .
C31 C 0.2488(3) 0.8201(2) 0.21376(19) 0.0377(8) Uani 1 1 d . . . . .
H31A H 0.2758 0.8736 0.2047 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2918(2) 0.7284(2) 0.22449(19) 0.0359(8) Uani 1 1 d . . . . .
C33 C 0.2551(2) 0.6485(2) 0.24035(16) 0.0289(7) Uani 1 1 d . . . . .
H33A H 0.2841 0.5870 0.2468 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1122(2) 0.9279(2) 0.19792(15) 0.0255(6) Uani 1 1 d . . . . .
C35 C 0.3784(2) 0.7545(2) 0.17038(18) 0.0325(7) Uani 1 1 d . . . . .
C36 C 0.2965(3) 0.7743(3) 0.1072(2) 0.0460(9) Uani 1 1 d . . . . .
H36A H 0.2329 0.7596 0.0967 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3097(3) 0.8165(3) 0.0593(2) 0.0520(10) Uani 1 1 d . . . . .
H37A H 0.2552 0.8313 0.0162 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4050(3) 0.8360(3) 0.0767(2) 0.0497(10) Uani 1 1 d . . . . .
H38A H 0.4138 0.8666 0.0450 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4711(2) 0.7736(3) 0.18264(18) 0.0369(8) Uani 1 1 d . . . . .
H39A H 0.5270 0.7582 0.2250 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0863(5) 0.1968(6) 0.4448(4) 0.131(3) Uani 1 1 d . . . . .
H40A H 1.1110 0.2562 0.4707 0.197 Uiso 1 1 calc R U . . .
H40B H 1.1399 0.1506 0.4609 0.197 Uiso 1 1 calc R U . . .
H40C H 1.0590 0.2109 0.3978 0.197 Uiso 1 1 calc R U . . .
C41 C 0.9832(5) 0.2107(6) 0.4937(4) 0.132(3) Uani 1 1 d . . . . .
H41A H 1.0250 0.2677 0.5116 0.197 Uiso 1 1 calc R U . . .
H41B H 0.9146 0.2305 0.4664 0.197 Uiso 1 1 calc R U . . .
H41C H 0.9934 0.1704 0.5304 0.197 Uiso 1 1 calc R U . . .
C42 C 0.9647(4) 0.0719(5) 0.4198(3) 0.0900(18) Uani 1 1 d . . . . .
H42A H 0.9873 0.0403 0.3957 0.108 Uiso 1 1 calc R 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'
Tb Tb -0.1723 4.1537 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Tb1 O11 141.13(7) 2_545 . ?
O7 Tb1 O2 74.85(8) 2_545 . ?
O11 Tb1 O2 74.23(7) . . ?
O7 Tb1 O4 84.74(8) 2_545 2 ?
O11 Tb1 O4 79.99(7) . 2 ?
O2 Tb1 O4 103.18(7) . 2 ?
O7 Tb1 O8 80.99(7) 2_545 1_545 ?
O11 Tb1 O8 123.45(7) . 1_545 ?
O2 Tb1 O8 92.92(7) . 1_545 ?
O4 Tb1 O8 154.89(7) 2 1_545 ?
O7 Tb1 O14 128.49(7) 2_545 3 ?
O11 Tb1 O14 86.84(7) . 3 ?
O2 Tb1 O14 155.28(7) . 3 ?
O4 Tb1 O14 88.66(8) 2 3 ?
O8 Tb1 O14 84.26(8) 1_545 3 ?
O7 Tb1 O13 75.01(7) 2_545 3 ?
O11 Tb1 O13 136.27(7) . 3 ?
O2 Tb1 O13 148.94(7) . 3 ?
O4 Tb1 O13 81.31(8) 2 3 ?
O8 Tb1 O13 75.11(8) 1_545 3 ?
O14 Tb1 O13 53.50(7) 3 3 ?
O7 Tb1 O9 123.86(8) 2_545 1_545 ?
O11 Tb1 O9 70.68(7) . 1_545 ?
O2 Tb1 O9 77.47(8) . 1_545 ?
O4 Tb1 O9 149.40(7) 2 1_545 ?
O8 Tb1 O9 52.77(7) 1_545 1_545 ?
O14 Tb1 O9 81.38(8) 3 1_545 ?
O13 Tb1 O9 114.17(7) 3 1_545 ?
O18 Tb2 O3 151.19(9) . 2 ?
O18 Tb2 O6 72.59(9) . . ?
O3 Tb2 O6 78.71(9) 2 . ?
O18 Tb2 O12 81.86(8) . . ?
O3 Tb2 O12 122.35(7) 2 . ?
O6 Tb2 O12 136.49(8) . . ?
O18 Tb2 O17 84.54(10) . . ?
O3 Tb2 O17 90.26(10) 2 . ?
O6 Tb2 O17 74.47(9) . . ?
O12 Tb2 O17 68.43(8) . . ?
O18 Tb2 O16 90.30(9) . . ?
O3 Tb2 O16 79.09(8) 2 . ?
O6 Tb2 O16 73.52(8) . . ?
O12 Tb2 O16 142.35(7) . . ?
O17 Tb2 O16 147.66(8) . . ?
O18 Tb2 O1 73.26(8) . . ?
O3 Tb2 O1 125.93(8) 2 . ?
O6 Tb2 O1 129.04(8) . . ?
O12 Tb2 O1 72.47(7) . . ?
O17 Tb2 O1 137.21(8) . . ?
O16 Tb2 O1 70.01(7) . . ?
O18 Tb2 O2 124.50(8) . . ?
O3 Tb2 O2 77.87(8) 2 . ?
O6 Tb2 O2 141.51(7) . . ?
O12 Tb2 O2 82.00(7) . . ?
O17 Tb2 O2 135.40(8) . . ?
O16 Tb2 O2 72.35(7) . . ?
O1 Tb2 O2 51.24(6) . . ?
C1 O1 Tb2 97.03(18) . . ?
C1 O2 Tb1 149.07(18) . . ?
C1 O2 Tb2 90.76(16) . . ?
Tb1 O2 Tb2 106.14(7) . . ?
C8 O3 Tb2 154.3(2) . 2_545 ?
C8 O4 Tb1 120.2(2) . 2_545 ?
C9 O5 C6 120.6(2) . . ?
C27 O6 Tb2 166.3(2) . . ?
C27 O7 Tb1 164.4(2) . 2 ?
C34 O8 Tb1 95.66(17) . 1_565 ?
C34 O9 Tb1 91.35(17) . 1_565 ?
C35 O10 C32 117.8(3) . . ?
C14 O11 Tb1 136.37(18) . . ?
C14 O11 Tb2 85.21(16) . . ?
Tb1 O11 Tb2 101.95(7) . . ?
C14 O12 Tb2 100.06(17) . . ?
C21 O13 Tb1 91.40(16) . 3 ?
C21 O14 Tb1 93.16(17) . 3 ?
C22 O15 C19 120.0(2) . . ?
Tb2 O16 H16A 109.5 . . ?
Tb2 O16 H16C 107(3) . . ?
H16A O16 H16C 98.6 . . ?
Tb2 O17 H17A 109.5 . . ?
Tb2 O17 H17B 147(4) . . ?
H17A O17 H17B 95.2 . . ?
Tb2 O18 H18A 109.5 . . ?
Tb2 O18 H18C 128(3) . . ?
H18A O18 H18C 117.5 . . ?
C12 N1 C13 117.3(4) . . ?
C25 N2 C26 118.2(3) . . ?
C38 N3 C39 118.3(3) . . ?
C42 N4 C41 125.0(5) . . ?
C42 N4 C40 118.6(5) . . ?
C41 N4 C40 116.4(5) . . ?
O1 C1 O2 120.6(3) . . ?
O1 C1 C2 119.3(3) . . ?
O2 C1 C2 120.0(3) . . ?
O1 C1 Tb2 57.85(15) . . ?
O2 C1 Tb2 63.04(15) . . ?
C2 C1 Tb2 172.12(19) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 122.6(3) . . ?
C7 C2 C1 117.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 C8 120.8(3) . . ?
C5 C4 C8 119.3(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 O5 117.9(3) . . ?
C5 C6 O5 120.3(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
O4 C8 O3 123.8(3) . . ?
O4 C8 C4 118.7(3) . . ?
O3 C8 C4 117.5(3) . . ?
C13 C9 O5 124.7(3) . . ?
C13 C9 C10 119.6(3) . . ?
O5 C9 C10 115.7(3) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N1 C12 C11 123.7(4) . . ?
N1 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
N1 C13 C9 122.5(4) . . ?
N1 C13 H13A 118.8 . . ?
C9 C13 H13A 118.8 . . ?
O12 C14 O11 121.7(3) . . ?
O12 C14 C15 118.7(2) . . ?
O11 C14 C15 119.4(3) . . ?
O12 C14 Tb2 55.03(14) . . ?
O11 C14 Tb2 68.82(15) . . ?
C15 C14 Tb2 158.98(19) . . ?
C20 C15 C16 120.0(3) . . ?
C20 C15 C14 116.7(2) . . ?
C16 C15 C14 123.2(2) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16B 120.5 . . ?
C15 C16 H16B 120.5 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 C21 119.1(2) . . ?
C16 C17 C21 120.4(2) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18B 120.2 . . ?
C17 C18 H18B 120.2 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 O15 122.5(3) . . ?
C20 C19 O15 116.0(3) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
O13 C21 O14 121.0(3) . . ?
O13 C21 C17 118.5(2) . . ?
O14 C21 C17 120.4(2) . . ?
O13 C21 Tb1 61.74(14) . 3 ?
O14 C21 Tb1 60.00(15) . 3 ?
C17 C21 Tb1 169.4(2) . 3 ?
O15 C22 C23 115.8(3) . . ?
O15 C22 C26 124.8(3) . . ?
C23 C22 C26 119.3(3) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N2 C25 C24 122.3(3) . . ?
N2 C25 H25A 118.8 . . ?
C24 C25 H25A 118.8 . . ?
N2 C26 C22 122.4(3) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 125.1(3) . . ?
O6 C27 C28 118.2(2) . . ?
O7 C27 C28 116.6(2) . . ?
C29 C28 C33 120.2(3) . . ?
C29 C28 C27 120.1(2) . . ?
C33 C28 C27 119.8(3) . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 C34 119.6(3) . . ?
C29 C30 C34 120.6(3) . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 O10 117.0(3) . . ?
C31 C32 O10 121.7(3) . . ?
C32 C33 C28 119.2(3) . . ?
C32 C33 H33A 120.4 . . ?
C28 C33 H33A 120.4 . . ?
O9 C34 O8 120.2(3) . . ?
O9 C34 C30 120.9(3) . . ?
O8 C34 C30 118.9(3) . . ?
O9 C34 Tb1 62.46(15) . 1_565 ?
O8 C34 Tb1 57.76(15) . 1_565 ?
C30 C34 Tb1 176.0(2) . 1_565 ?
C36 C35 O10 125.2(3) . . ?
C36 C35 C39 118.4(3) . . ?
O10 C35 C39 116.3(3) . . ?
C35 C36 C37 119.1(3) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
N3 C38 C37 122.8(4) . . ?
N3 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
N3 C39 C35 122.9(3) . . ?
N3 C39 H39A 118.6 . . ?
C35 C39 H39A 118.6 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 121.9(6) . . ?
O19 C42 H42A 119.0 . . ?
N4 C42 H42A 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O7 2.2769(19) 2_545 ?
Tb1 O11 2.3502(18) . ?
Tb1 O2 2.355(2) . ?
Tb1 O4 2.390(2) 2 ?
Tb1 O8 2.398(2) 1_545 ?
Tb1 O14 2.422(2) 3 ?
Tb1 O13 2.460(2) 3 ?
Tb1 O9 2.502(2) 1_545 ?
Tb2 O18 2.304(2) . ?
Tb2 O3 2.316(2) 2 ?
Tb2 O6 2.344(2) . ?
Tb2 O12 2.424(2) . ?
Tb2 O17 2.427(2) . ?
Tb2 O16 2.436(2) . ?
Tb2 O1 2.472(2) . ?
Tb2 O2 2.583(2) . ?
O1 C1 1.239(3) . ?
O2 C1 1.279(3) . ?
O3 C8 1.255(4) . ?
O3 Tb2 2.316(2) 2_545 ?
O4 C8 1.254(4) . ?
O4 Tb1 2.390(2) 2_545 ?
O5 C9 1.376(4) . ?
O5 C6 1.395(3) . ?
O6 C27 1.240(3) . ?
O7 C27 1.251(3) . ?
O7 Tb1 2.2769(19) 2 ?
O8 C34 1.269(3) . ?
O8 Tb1 2.398(2) 1_565 ?
O9 C34 1.245(3) . ?
O9 Tb1 2.502(2) 1_565 ?
O10 C35 1.373(4) . ?
O10 C32 1.392(3) . ?
O11 C14 1.280(3) . ?
O12 C14 1.246(3) . ?
O13 C21 1.262(3) . ?
O13 Tb1 2.460(2) 3 ?
O14 C21 1.263(3) . ?
O14 Tb1 2.422(2) 3 ?
O15 C22 1.371(4) . ?
O15 C19 1.397(3) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.86(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.80(4) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.83(4) . ?
O19 C42 1.223(7) . ?
N1 C12 1.323(6) . ?
N1 C13 1.345(5) . ?
N2 C25 1.332(4) . ?
N2 C26 1.340(4) . ?
N3 C38 1.319(5) . ?
N3 C39 1.332(4) . ?
N4 C42 1.332(7) . ?
N4 C41 1.458(7) . ?
N4 C40 1.464(7) . ?
C1 C2 1.506(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.392(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C8 1.515(4) . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7A 0.9300 . ?
C9 C13 1.371(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.497(4) . ?
C15 C20 1.395(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.400(4) . ?
C16 H16B 0.9300 . ?
C17 C18 1.395(4) . ?
C17 C21 1.504(4) . ?
C18 C19 1.376(4) . ?
C18 H18B 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20A 0.9300 . ?
C21 Tb1 2.792(3) 3 ?
C22 C23 1.379(4) . ?
C22 C26 1.374(5) . ?
C23 C24 1.381(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.500(4) . ?
C28 C29 1.387(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.397(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.387(4) . ?
C30 C34 1.491(4) . ?
C31 C32 1.383(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.382(4) . ?
C33 H33A 0.9300 . ?
C34 Tb1 2.821(3) 1_565 ?
C35 C36 1.369(5) . ?
C35 C39 1.373(4) . ?
C36 C37 1.381(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.373(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 O1 C1 O2 6.3(3) . . . . ?
Tb2 O1 C1 C2 -171.4(2) . . . . ?
Tb1 O2 C1 O1 118.3(3) . . . . ?
Tb2 O2 C1 O1 -6.0(3) . . . . ?
Tb1 O2 C1 C2 -64.0(5) . . . . ?
Tb2 O2 C1 C2 171.7(2) . . . . ?
Tb1 O2 C1 Tb2 124.3(3) . . . . ?
O1 C1 C2 C3 -178.7(3) . . . . ?
O2 C1 C2 C3 3.5(4) . . . . ?
O1 C1 C2 C7 1.3(4) . . . . ?
O2 C1 C2 C7 -176.5(3) . . . . ?
C7 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
C2 C3 C4 C8 -172.7(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C8 C4 C5 C6 173.9(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C6 O5 -172.6(3) . . . . ?
C9 O5 C6 C7 108.2(3) . . . . ?
C9 O5 C6 C5 -79.2(4) . . . . ?
C5 C6 C7 C2 0.8(5) . . . . ?
O5 C6 C7 C2 173.4(3) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
Tb1 O4 C8 O3 13.6(4) 2_545 . . . ?
Tb1 O4 C8 C4 -163.51(18) 2_545 . . . ?
Tb2 O3 C8 O4 32.3(7) 2_545 . . . ?
Tb2 O3 C8 C4 -150.6(4) 2_545 . . . ?
C3 C4 C8 O4 161.4(3) . . . . ?
C5 C4 C8 O4 -14.0(4) . . . . ?
C3 C4 C8 O3 -15.9(4) . . . . ?
C5 C4 C8 O3 168.6(3) . . . . ?
C6 O5 C9 C13 -5.6(5) . . . . ?
C6 O5 C9 C10 175.4(3) . . . . ?
C13 C9 C10 C11 0.8(6) . . . . ?
O5 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C13 N1 C12 C11 -0.5(7) . . . . ?
C10 C11 C12 N1 0.7(8) . . . . ?
C12 N1 C13 C9 0.5(6) . . . . ?
O5 C9 C13 N1 -179.6(4) . . . . ?
C10 C9 C13 N1 -0.6(6) . . . . ?
Tb2 O12 C14 O11 -18.0(3) . . . . ?
Tb2 O12 C14 C15 156.3(2) . . . . ?
Tb1 O11 C14 O12 -86.5(3) . . . . ?
Tb2 O11 C14 O12 15.8(3) . . . . ?
Tb1 O11 C14 C15 99.2(3) . . . . ?
Tb2 O11 C14 C15 -158.5(2) . . . . ?
Tb1 O11 C14 Tb2 -102.3(2) . . . . ?
O12 C14 C15 C20 -32.2(4) . . . . ?
O11 C14 C15 C20 142.2(3) . . . . ?
Tb2 C14 C15 C20 34.3(7) . . . . ?
O12 C14 C15 C16 152.1(3) . . . . ?
O11 C14 C15 C16 -33.4(4) . . . . ?
Tb2 C14 C15 C16 -141.4(4) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C15 C16 C17 C21 -178.0(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C21 C17 C18 C19 176.8(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C17 C18 C19 O15 -172.0(3) . . . . ?
C22 O15 C19 C18 -61.0(4) . . . . ?
C22 O15 C19 C20 125.4(3) . . . . ?
C18 C19 C20 C15 -1.7(5) . . . . ?
O15 C19 C20 C15 172.0(3) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C14 C15 C20 C19 -175.4(3) . . . . ?
Tb1 O13 C21 O14 9.8(3) 3 . . . ?
Tb1 O13 C21 C17 -168.0(2) 3 . . . ?
Tb1 O14 C21 O13 -9.9(3) 3 . . . ?
Tb1 O14 C21 C17 167.7(2) 3 . . . ?
C18 C17 C21 O13 3.6(4) . . . . ?
C16 C17 C21 O13 179.9(3) . . . . ?
C18 C17 C21 O14 -174.1(3) . . . . ?
C16 C17 C21 O14 2.2(4) . . . . ?
C18 C17 C21 Tb1 -85.0(11) . . . 3 ?
C16 C17 C21 Tb1 91.3(11) . . . 3 ?
C19 O15 C22 C23 172.2(3) . . . . ?
C19 O15 C22 C26 -10.7(5) . . . . ?
O15 C22 C23 C24 178.7(3) . . . . ?
C26 C22 C23 C24 1.5(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C26 N2 C25 C24 1.2(6) . . . . ?
C23 C24 C25 N2 -2.5(6) . . . . ?
C25 N2 C26 C22 1.6(5) . . . . ?
O15 C22 C26 N2 -179.8(3) . . . . ?
C23 C22 C26 N2 -2.9(5) . . . . ?
Tb2 O6 C27 O7 31.5(12) . . . . ?
Tb2 O6 C27 C28 -149.0(8) . . . . ?
Tb1 O7 C27 O6 43.0(9) 2 . . . ?
Tb1 O7 C27 C28 -136.5(6) 2 . . . ?
O6 C27 C28 C29 166.3(3) . . . . ?
O7 C27 C28 C29 -14.1(4) . . . . ?
O6 C27 C28 C33 -14.3(4) . . . . ?
O7 C27 C28 C33 165.3(3) . . . . ?
C33 C28 C29 C30 -0.7(5) . . . . ?
C27 C28 C29 C30 178.7(3) . . . . ?
C28 C29 C30 C31 -2.6(5) . . . . ?
C28 C29 C30 C34 175.1(3) . . . . ?
C29 C30 C31 C32 4.1(5) . . . . ?
C34 C30 C31 C32 -173.6(3) . . . . ?
C30 C31 C32 C33 -2.3(6) . . . . ?
C30 C31 C32 O10 -179.5(3) . . . . ?
C35 O10 C32 C33 137.1(3) . . . . ?
C35 O10 C32 C31 -45.6(5) . . . . ?
C31 C32 C33 C28 -1.0(5) . . . . ?
O10 C32 C33 C28 176.3(3) . . . . ?
C29 C28 C33 C32 2.5(5) . . . . ?
C27 C28 C33 C32 -176.9(3) . . . . ?
Tb1 O9 C34 O8 -1.0(3) 1_565 . . . ?
Tb1 O9 C34 C30 177.5(3) 1_565 . . . ?
Tb1 O8 C34 O9 1.0(3) 1_565 . . . ?
Tb1 O8 C34 C30 -177.5(2) 1_565 . . . ?
C31 C30 C34 O9 -9.6(5) . . . . ?
C29 C30 C34 O9 172.8(3) . . . . ?
C31 C30 C34 O8 169.0(3) . . . . ?
C29 C30 C34 O8 -8.7(5) . . . . ?
C32 O10 C35 C36 -28.1(5) . . . . ?
C32 O10 C35 C39 154.4(3) . . . . ?
O10 C35 C36 C37 179.9(3) . . . . ?
C39 C35 C36 C37 -2.8(5) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C39 N3 C38 C37 -3.1(6) . . . . ?
C36 C37 C38 N3 2.3(6) . . . . ?
C38 N3 C39 C35 0.8(6) . . . . ?
C36 C35 C39 N3 2.1(5) . . . . ?
O10 C35 C39 N3 179.7(3) . . . . ?
C41 N4 C42 O19 2.1(10) . . . . ?
C40 N4 C42 O19 -176.1(7) . . . . ?
