#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:50:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350013.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_4350013
loop_
_publ_author_name
'Su, Qian-Qian'
'Fan, Kun'
'Jin, Xin-Xin'
'Huang, Xin-Da'
'Cheng, Shun-Cheung'
'Luo, Li-Juan'
'Li, Yao-Jie'
'Xiang, Jing'
'Ko, Chi-Chiu'
'Zheng, Li-Min'
'Lau, Tai-Chu'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of a series of
 luminescent lanthanide complexes containing neutral tetradentate
 phenanthroline-amide ligands
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1442
_journal_paper_doi               10.1039/C9QI00238C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C45 H58 Cl2 N9 O17 Tb'
_chemical_formula_weight         1226.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                109.676(5)
_cell_angle_beta                 104.801(6)
_cell_angle_gamma                93.316(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1117(7)
_cell_length_b                   14.8294(7)
_cell_length_c                   17.0510(10)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7020
_cell_measurement_theta_min      2.8620
_cell_volume                     2525.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16754
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.246
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.205
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1069P)²+9.3067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7464
_reflns_number_total             9058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00238c2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (10 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4350013
_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   0.548
_shelx_estimated_absorpt_t_max   0.586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.88610(4) 0.74856(3) 0.70316(3) 0.02063(16) Uani 1 1 d . U
Cl2 Cl 0.1999(2) 0.85478(17) 0.46019(16) 0.0434(5) Uani 1 1 d . U
Cl1 Cl 0.1779(4) 0.3920(2) 0.8268(2) 0.0824(11) Uani 1 1 d . U
N1 N 0.8699(7) 0.8761(5) 0.5054(4) 0.0315(15) Uani 1 1 d . U
H1 H 0.8785 0.9356 0.5093 0.038 Uiso 1 1 calc R U
N2 N 1.0032(6) 0.9110(5) 0.7256(4) 0.0228(12) Uani 1 1 d . U
N3 N 1.0294(6) 0.8519(4) 0.8584(4) 0.0219(12) Uani 1 1 d . U
N4 N 0.9736(7) 0.6786(5) 0.9514(5) 0.0325(15) Uani 1 1 d . U
H4 H 1.0133 0.7119 1.0051 0.039 Uiso 1 1 calc R U
N5 N 1.2108(6) 0.6008(5) 0.7578(5) 0.0266(13) Uani 1 1 d . U
H5A H 1.2120 0.5405 0.7498 0.032 Uiso 1 1 calc R U
N6 N 0.9063(6) 0.5787(4) 0.6161(4) 0.0204(12) Uani 1 1 d . U
N7 N 0.7051(6) 0.6530(5) 0.5618(4) 0.0232(12) Uani 1 1 d . U
N8 N 0.5268(7) 0.8470(5) 0.5864(5) 0.0324(15) Uani 1 1 d . U
H8A H 0.4567 0.8180 0.5472 0.039 Uiso 1 1 calc R U
N9 N 0.6816(6) 0.7502(5) 0.7854(4) 0.0243(13) Uani 1 1 d . U
O1 O 0.9209(5) 0.7710(3) 0.5744(3) 0.0224(10) Uani 1 1 d . U
O2 O 0.9283(5) 0.6716(4) 0.8114(4) 0.0247(11) Uani 1 1 d . U
O3 O 1.0976(5) 0.7108(4) 0.7210(3) 0.0227(10) Uani 1 1 d . U
O4 O 0.7251(5) 0.8361(4) 0.6528(3) 0.0231(10) Uani 1 1 d . U
O5 O 0.7715(5) 0.8198(4) 0.8157(4) 0.0266(11) Uani 1 1 d . U
O6 O 0.6835(5) 0.6788(4) 0.7202(3) 0.0261(11) Uani 1 1 d . U
O7 O 0.5953(5) 0.7518(5) 0.8195(4) 0.0348(14) Uani 1 1 d . U
O8 O 0.2733(15) 0.9145(10) 0.4369(9) 0.137(5) Uani 1 1 d . U
O9 O 0.2722(11) 0.7951(8) 0.4824(10) 0.135(5) Uani 1 1 d . U
O10 O 0.0887(9) 0.8005(7) 0.3922(6) 0.074(3) Uani 1 1 d . U
O11 O 0.1607(13) 0.9258(12) 0.5208(9) 0.146(6) Uani 1 1 d . U
O12 O 0.2290(9) 0.4107(6) 0.7637(5) 0.060(2) Uani 1 1 d . U
O13 O 0.1586(14) 0.4761(8) 0.8884(9) 0.113(4) Uani 1 1 d . U
O14 O 0.0600(19) 0.3284(13) 0.7819(11) 0.174(7) Uani 1 1 d . U
O15 O 0.2487(16) 0.3359(9) 0.8657(9) 0.130(5) Uani 1 1 d . U
O16 O 0.0610(11) 0.7602(8) 0.1383(6) 0.078(3) Uani 1 1 d . U
H16 H 0.0402 0.7095 0.1444 0.117 Uiso 1 1 calc R U
O17 O 0.2162(14) 0.5562(12) 0.2974(10) 0.149(5) Uani 1 1 d . U
H17C H 0.1975 0.5452 0.3390 0.178 Uiso 1 1 d R U
H17D H 0.1885 0.5050 0.2522 0.178 Uiso 1 1 d R U
C1 C 0.4527(12) 0.7695(10) 0.2829(8) 0.062(3) Uani 1 1 d . U
H1A H 0.4234 0.7881 0.3336 0.093 Uiso 1 1 calc R U
H1B H 0.3989 0.7123 0.2391 0.093 Uiso 1 1 calc R U
H1C H 0.4510 0.8212 0.2609 0.093 Uiso 1 1 calc R U
C2 C 0.5865(10) 0.7487(8) 0.3071(7) 0.050(2) Uani 1 1 d . U
H2A H 0.5856 0.6881 0.3171 0.059 Uiso 1 1 calc R U
H2B H 0.6215 0.7418 0.2592 0.059 Uiso 1 1 calc R U
C3 C 0.6688(10) 0.8294(8) 0.3882(6) 0.045(2) Uani 1 1 d . U
H3A H 0.6820 0.8873 0.3750 0.053 Uiso 1 1 calc R U
H3B H 0.6260 0.8443 0.4330 0.053 Uiso 1 1 calc R U
C4 C 0.7950(9) 0.8017(6) 0.4223(6) 0.0352(18) Uani 1 1 d . U
H4A H 0.7818 0.7405 0.4302 0.042 Uiso 1 1 calc R U
H4B H 0.8413 0.7929 0.3798 0.042 Uiso 1 1 calc R U
C5 C 0.9240(8) 0.8556(6) 0.5740(5) 0.0263(15) Uani 1 1 d . U
C6 C 0.9934(8) 0.9378(5) 0.6568(5) 0.0248(15) Uani 1 1 d . U
C7 C 1.0442(8) 1.0285(6) 0.6640(6) 0.0316(17) Uani 1 1 d . U
H7A H 1.0323 1.0449 0.6148 0.038 Uiso 1 1 calc R U
C8 C 1.1124(9) 1.0946(6) 0.7445(6) 0.0329(17) Uani 1 1 d . U
H8 H 1.1472 1.1559 0.7502 0.039 Uiso 1 1 calc R U
C9 C 1.1287(8) 1.0683(6) 0.8172(6) 0.0292(16) Uani 1 1 d . U
C10 C 1.2014(8) 1.1293(6) 0.9046(6) 0.0318(17) Uani 1 1 d . U
H10 H 1.2403 1.1909 0.9143 0.038 Uiso 1 1 calc R U
C11 C 1.1579(7) 1.0044(6) 0.9615(5) 0.0255(15) Uani 1 1 d . U
C12 C 1.0843(7) 0.9434(6) 0.8763(5) 0.0244(14) Uani 1 1 d . U
C13 C 1.0704(7) 0.9750(6) 0.8044(5) 0.0250(14) Uani 1 1 d . U
C14 C 1.1707(8) 0.9679(6) 1.0274(5) 0.0302(17) Uani 1 1 d . U
H14 H 1.2188 1.0053 1.0839 0.036 Uiso 1 1 calc R U
C15 C 1.1109(8) 0.8749(6) 1.0084(5) 0.0293(16) Uani 1 1 d . U
H15 H 1.1163 0.8501 1.0524 0.035 Uiso 1 1 calc R U
C16 C 1.0423(7) 0.8189(6) 0.9222(5) 0.0238(14) Uani 1 1 d . U
C17 C 0.9764(7) 0.7158(6) 0.8914(5) 0.0244(14) Uani 1 1 d . U
C18 C 0.9040(9) 0.5814(7) 0.9283(7) 0.042(2) Uani 1 1 d . U
H18A H 0.9359 0.5567 0.9743 0.050 Uiso 1 1 calc R U
H18B H 0.9164 0.5375 0.8751 0.050 Uiso 1 1 calc R U
C19 C 0.7632(10) 0.5859(7) 0.9152(8) 0.047(2) Uani 1 1 d . U
H19A H 0.7519 0.6324 0.9675 0.056 Uiso 1 1 calc R U
H19B H 0.7313 0.6083 0.8677 0.056 Uiso 1 1 calc R U
C20 C 0.6887(11) 0.4892(9) 0.8954(9) 0.062(3) Uani 1 1 d . U
H20A H 0.7197 0.4675 0.9434 0.074 Uiso 1 1 calc R U
H20B H 0.7017 0.4425 0.8438 0.074 Uiso 1 1 calc R U
C21 C 0.5487(13) 0.4920(10) 0.8804(12) 0.083(4) Uani 1 1 d . U
H21A H 0.5337 0.5290 0.9343 0.125 Uiso 1 1 calc R U
H21B H 0.5040 0.4271 0.8591 0.125 Uiso 1 1 calc R U
H21C H 0.5196 0.5217 0.8384 0.125 Uiso 1 1 calc R U
C22 C 1.4515(11) 0.7684(9) 1.0720(7) 0.054(3) Uani 1 1 d . U
H22A H 1.3802 0.7940 1.0881 0.081 Uiso 1 1 calc R U
H22B H 1.5275 0.8115 1.1101 0.081 Uiso 1 1 calc R U
H22C H 1.4542 0.7059 1.0769 0.081 Uiso 1 1 calc R U
C23 C 1.4398(9) 0.7586(7) 0.9801(7) 0.043(2) Uani 1 1 d . U
H23A H 1.5153 0.7377 0.9659 0.051 Uiso 1 1 calc R U
H23B H 1.4339 0.8216 0.9751 0.051 Uiso 1 1 calc R U
C24 C 1.3243(9) 0.6860(7) 0.9144(6) 0.039(2) Uani 1 1 d . U
H24A H 1.3272 0.6240 0.9219 0.047 Uiso 1 1 calc R U
H24B H 1.2483 0.7090 0.9260 0.047 Uiso 1 1 calc R U
C25 C 1.3187(8) 0.6721(7) 0.8215(6) 0.0348(18) Uani 1 1 d . U
H25A H 1.3136 0.7338 0.8138 0.042 Uiso 1 1 calc R U
H25B H 1.3959 0.6510 0.8106 0.042 Uiso 1 1 calc R U
C26 C 1.1118(7) 0.6250(6) 0.7122(5) 0.0238(14) Uani 1 1 d . U
C27 C 1.0116(7) 0.5453(5) 0.6431(5) 0.0229(14) Uani 1 1 d . U
C28 C 1.0294(8) 0.4493(6) 0.6014(6) 0.0275(16) Uani 1 1 d . U
H28 H 1.1044 0.4281 0.6214 0.033 Uiso 1 1 calc R U
C29 C 0.9355(8) 0.3878(6) 0.5316(6) 0.0294(16) Uani 1 1 d . U
H29 H 0.9442 0.3236 0.5051 0.035 Uiso 1 1 calc R U
C30 C 0.8242(8) 0.4229(6) 0.4997(5) 0.0255(15) Uani 1 1 d . U
C31 C 0.8152(7) 0.5193(5) 0.5457(5) 0.0206(13) Uani 1 1 d . U
C32 C 0.7066(7) 0.5598(5) 0.5148(5) 0.0217(13) Uani 1 1 d . U
C33 C 0.6101(8) 0.5042(6) 0.4384(5) 0.0257(15) Uani 1 1 d . U
C34 C 0.6231(8) 0.4061(6) 0.3929(5) 0.0269(16) Uani 1 1 d . U
H34 H 0.5606 0.3686 0.3421 0.032 Uiso 1 1 calc R U
C35 C 0.7239(8) 0.3669(6) 0.4222(5) 0.0285(16) Uani 1 1 d . U
H35 H 0.7286 0.3027 0.3919 0.034 Uiso 1 1 calc R U
C36 C 0.5087(8) 0.5501(7) 0.4120(5) 0.0314(17) Uani 1 1 d . U
H36 H 0.4430 0.5165 0.3618 0.038 Uiso 1 1 calc R U
C37 C 0.5068(8) 0.6440(6) 0.4603(5) 0.0286(15) Uani 1 1 d . U
H37 H 0.4397 0.6747 0.4432 0.034 Uiso 1 1 calc R U
C38 C 0.6059(8) 0.6941(6) 0.5354(5) 0.0244(14) Uani 1 1 d . U
C39 C 0.6224(8) 0.7990(6) 0.5958(5) 0.0253(14) Uani 1 1 d . U
C40 C 0.5379(9) 0.9502(6) 0.6425(6) 0.039(2) Uani 1 1 d . U
H40A H 0.4692 0.9779 0.6160 0.047 Uiso 1 1 calc R U
H40B H 0.6163 0.9855 0.6455 0.047 Uiso 1 1 calc R U
C41 C 0.5352(9) 0.9635(7) 0.7351(6) 0.0370(19) Uani 1 1 d . U
H41A H 0.6026 0.9339 0.7605 0.044 Uiso 1 1 calc R U
H41B H 0.5527 1.0323 0.7698 0.044 Uiso 1 1 calc R U
C42 C 0.4139(10) 0.9216(8) 0.7418(7) 0.049(2) Uani 1 1 d . U
H42A H 0.3981 0.8522 0.7096 0.058 Uiso 1 1 calc R U
H42B H 0.3458 0.9492 0.7145 0.058 Uiso 1 1 calc R U
C43 C 0.4129(11) 0.9397(7) 0.8337(7) 0.050(3) Uani 1 1 d . U
H43A H 0.4764 0.9089 0.8600 0.075 Uiso 1 1 calc R U
H43B H 0.3317 0.9136 0.8335 0.075 Uiso 1 1 calc R U
H43C H 0.4300 1.0083 0.8664 0.075 Uiso 1 1 calc R U
C44 C 0.1635(16) 0.8162(17) 0.2093(10) 0.111(6) Uani 1 1 d . U
H44A H 0.1668 0.8831 0.2153 0.166 Uiso 1 1 calc R U
H44B H 0.2402 0.7946 0.1998 0.166 Uiso 1 1 calc R U
H44C H 0.1538 0.8092 0.2614 0.166 Uiso 1 1 calc R U
C45 C 1.2148(8) 1.0999(6) 0.9722(6) 0.0294(16) Uani 1 1 d . U
H45 H 1.2619 1.1420 1.0274 0.035 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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_publ_flag
O3 Tb1 O4 150.11(17) ?
O3 Tb1 O2 72.31(18) y
O4 Tb1 O2 135.95(18) y
O3 Tb1 O1 81.61(18) ?
O4 Tb1 O1 72.62(17) ?
O2 Tb1 O1 150.51(18) ?
O3 Tb1 N6 63.71(19) ?
O4 Tb1 N6 123.8(2) ?
O2 Tb1 N6 76.94(19) ?
O1 Tb1 N6 79.34(17) ?
O3 Tb1 N2 80.25(19) ?
O4 Tb1 N2 74.74(19) ?
O2 Tb1 N2 123.6(2) ?
O1 Tb1 N2 62.96(19) ?
N6 Tb1 N2 131.1(2) ?
O3 Tb1 O5 130.49(18) ?
O4 Tb1 O5 68.34(18) ?
O2 Tb1 O5 70.45(18) ?
O1 Tb1 O5 138.93(17) ?
N6 Tb1 O5 133.97(18) ?
N2 Tb1 O5 94.33(19) ?
O3 Tb1 O6 135.57(17) ?
O4 Tb1 O6 73.93(18) ?
O2 Tb1 O6 68.07(18) ?
O1 Tb1 O6 128.44(18) ?
N6 Tb1 O6 88.09(18) ?
N2 Tb1 O6 139.45(19) ?
O5 Tb1 O6 50.07(17) ?
O3 Tb1 N3 69.81(19) ?
O4 Tb1 N3 110.98(18) ?
O2 Tb1 N3 62.32(19) ?
O1 Tb1 N3 121.13(19) ?
N6 Tb1 N3 125.2(2) ?
N2 Tb1 N3 62.2(2) ?
O5 Tb1 N3 64.51(19) ?
O6 Tb1 N3 106.98(19) ?
O3 Tb1 N7 121.13(19) ?
O4 Tb1 N7 62.19(19) ?
O2 Tb1 N7 114.96(19) ?
O1 Tb1 N7 67.39(18) ?
N6 Tb1 N7 62.2(2) ?
N2 Tb1 N7 121.4(2) ?
O5 Tb1 N7 103.73(19) ?
O6 Tb1 N7 62.59(18) ?
N3 Tb1 N7 168.25(19) ?
O3 Tb1 N9 139.23(18) ?
O4 Tb1 N9 68.70(18) ?
O2 Tb1 N9 67.41(18) ?
O1 Tb1 N9 138.97(18) ?
N6 Tb1 N9 111.51(19) ?
N2 Tb1 N9 117.31(19) ?
O5 Tb1 N9 25.08(18) ?
O6 Tb1 N9 25.00(17) ?
N3 Tb1 N9 85.88(19) ?
N7 Tb1 N9 82.66(19) ?
O9 Cl2 O11 121.8(11) ?
O9 Cl2 O8 106.2(10) ?
O11 Cl2 O8 98.6(10) ?
O9 Cl2 O10 109.6(6) ?
O11 Cl2 O10 106.6(7) ?
O8 Cl2 O10 113.9(7) ?
O15 Cl1 O13 112.1(9) ?
O15 Cl1 O14 101.6(11) ?
O13 Cl1 O14 109.0(11) ?
O15 Cl1 O12 111.4(7) ?
O13 Cl1 O12 113.5(6) ?
O14 Cl1 O12 108.5(8) ?
C5 N1 C4 122.8(7) ?
C6 N2 C13 117.5(7) ?
C6 N2 Tb1 119.2(5) ?
C13 N2 Tb1 123.2(5) ?
C16 N3 C12 119.0(7) ?
C16 N3 Tb1 120.4(5) ?
C12 N3 Tb1 120.4(5) ?
C17 N4 C18 121.3(8) ?
C26 N5 C25 122.9(7) ?
C27 N6 C31 118.6(6) ?
C27 N6 Tb1 117.9(5) ?
C31 N6 Tb1 123.5(5) ?
C38 N7 C32 118.3(7) ?
C38 N7 Tb1 120.9(5) ?
C32 N7 Tb1 120.8(5) ?
C39 N8 C40 121.1(8) ?
O7 N9 O6 121.3(7) ?
O7 N9 O5 121.1(7) ?
O6 N9 O5 117.6(6) ?
O7 N9 Tb1 179.1(6) ?
O6 N9 Tb1 59.0(4) ?
O5 N9 Tb1 58.7(4) ?
C5 O1 Tb1 116.4(5) ?
C17 O2 Tb1 124.7(5) ?
C26 O3 Tb1 117.4(5) ?
C39 O4 Tb1 125.8(5) ?
N9 O5 Tb1 96.3(4) ?
N9 O6 Tb1 96.0(4) ?
C3 C2 C1 111.2(9) ?
C4 C3 C2 111.7(8) ?
N1 C4 C3 111.6(8) ?
O1 C5 N1 123.7(8) ?
O1 C5 C6 117.9(7) ?
N1 C5 C6 118.3(7) ?
N2 C6 C7 123.1(8) ?
N2 C6 C5 110.4(6) ?
C7 C6 C5 126.4(7) ?
C8 C7 C6 119.6(8) ?
C7 C8 C9 119.0(8) ?
C8 C9 C13 117.6(8) ?
C8 C9 C10 124.6(8) ?
C13 C9 C10 117.7(8) ?
C45 C10 C9 122.1(8) ?
C14 C11 C12 117.7(7) ?
C14 C11 C45 125.1(8) ?
C12 C11 C45 117.2(7) ?
N3 C12 C11 122.3(7) ?
N3 C12 C13 116.9(7) ?
C11 C12 C13 120.7(7) ?
N2 C13 C9 123.0(7) ?
N2 C13 C12 116.6(7) ?
C9 C13 C12 120.4(7) ?
C11 C14 C15 119.4(8) ?
C14 C15 C16 119.1(7) ?
N3 C16 C15 122.5(7) ?
N3 C16 C17 112.5(7) ?
C15 C16 C17 125.0(7) ?
O2 C17 N4 124.5(8) ?
O2 C17 C16 118.1(7) ?
N4 C17 C16 117.4(7) ?
N4 C18 C19 110.1(8) ?
C20 C19 C18 112.2(9) ?
C19 C20 C21 112.8(10) ?
C22 C23 C24 112.6(9) ?
C25 C24 C23 111.9(8) ?
N5 C25 C24 112.6(7) ?
O3 C26 N5 124.0(8) ?
O3 C26 C27 117.6(7) ?
N5 C26 C27 118.4(7) ?
N6 C27 C28 122.3(7) ?
N6 C27 C26 111.7(6) ?
C28 C27 C26 125.4(7) ?
C29 C28 C27 119.3(8) ?
C28 C29 C30 119.4(7) ?
C31 C30 C29 116.9(7) ?
C31 C30 C35 119.0(7) ?
C29 C30 C35 124.0(7) ?
N6 C31 C30 123.4(7) ?
N6 C31 C32 117.1(7) ?
C30 C31 C32 119.4(7) ?
N7 C32 C33 123.1(7) ?
N7 C32 C31 116.1(7) ?
C33 C32 C31 120.8(7) ?
C36 C33 C32 117.0(7) ?
C36 C33 C34 124.9(8) ?
C32 C33 C34 118.1(7) ?
C35 C34 C33 121.6(8) ?
C34 C35 C30 121.1(7) ?
C37 C36 C33 119.7(8) ?
C36 C37 C38 119.8(8) ?
N7 C38 C37 122.0(7) ?
N7 C38 C39 110.4(7) ?
C37 C38 C39 127.5(7) ?
O4 C39 N8 122.5(8) ?
O4 C39 C38 118.9(7) ?
N8 C39 C38 118.6(7) ?
N8 C40 C41 113.0(7) ?
C42 C41 C40 115.2(8) ?
C41 C42 C43 113.7(9) ?
C10 C45 C11 121.8(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O3 2.415(5) y
Tb1 O4 2.421(5) y
Tb1 O2 2.443(5) y
Tb1 O1 2.447(5) y
Tb1 N6 2.513(6) y
Tb1 N2 2.531(6) y
Tb1 O5 2.541(5) y
Tb1 O6 2.548(5) y
Tb1 N3 2.593(6) y
Tb1 N7 2.599(7) y
Tb1 N9 2.957(6) ?
Cl2 O9 1.313(9) ?
Cl2 O11 1.384(13) ?
Cl2 O8 1.389(11) ?
Cl2 O10 1.430(9) ?
Cl1 O15 1.391(12) ?
Cl1 O13 1.403(11) ?
Cl1 O14 1.432(16) ?
Cl1 O12 1.432(8) ?
N1 C5 1.312(10) ?
N1 C4 1.468(11) ?
N2 C6 1.341(10) ?
N2 C13 1.346(10) ?
N3 C16 1.316(10) ?
N3 C12 1.354(10) ?
N4 C17 1.323(10) ?
N4 C18 1.471(11) ?
N5 C26 1.319(10) ?
N5 C25 1.467(11) ?
N6 C27 1.331(10) ?
N6 C31 1.343(10) ?
N7 C38 1.340(10) ?
N7 C32 1.349(10) ?
N8 C39 1.319(10) ?
N8 C40 1.485(11) ?
N9 O7 1.238(9) ?
N9 O6 1.257(8) ?
N9 O5 1.261(9) ?
O1 C5 1.256(9) ?
O2 C17 1.248(10) ?
O3 C26 1.253(9) ?
O4 C39 1.244(10) ?
O16 C44 1.401(18) ?
C1 C2 1.517(16) ?
C2 C3 1.514(14) ?
C3 C4 1.512(13) ?
C5 C6 1.500(11) ?
C6 C7 1.382(11) ?
C7 C8 1.376(12) ?
C8 C9 1.394(12) ?
C9 C13 1.414(11) ?
C9 C10 1.443(12) ?
C10 C45 1.340(12) ?
C11 C14 1.382(12) ?
C11 C12 1.421(11) ?
C11 C45 1.451(11) ?
C12 C13 1.431(11) ?
C14 C15 1.391(12) ?
C15 C16 1.402(11) ?
C16 C17 1.511(11) ?
C18 C19 1.531(14) ?
C19 C20 1.499(15) ?
C20 C21 1.516(18) ?
C22 C23 1.496(14) ?
C23 C24 1.535(13) ?
C24 C25 1.512(13) ?
C26 C27 1.505(11) ?
C27 C28 1.413(11) ?
C28 C29 1.365(12) ?
C29 C30 1.420(12) ?
C30 C31 1.404(11) ?
C30 C35 1.442(11) ?
C31 C32 1.438(11) ?
C32 C33 1.409(11) ?
C33 C36 1.404(12) ?
C33 C34 1.436(11) ?
C34 C35 1.352(12) ?
C36 C37 1.363(12) ?
C37 C38 1.396(12) ?
C38 C39 1.519(11) ?
C40 C41 1.533(13) ?
C41 C42 1.497(14) ?
C42 C43 1.502(15) ?
