#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:48:16 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059907.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_7059907
loop_
_publ_author_name
'Abbas, Zafar'
'Singh, Prerana'
'Dasari, Srikanth'
'Sivakumar, Sri'
'Patra, Ashis K.'
_publ_section_title
;
 Luminescent EuIII and TbIII bimetallic complexes of
 N,N′-heterocyclic bases and tolfenamic acid: structures,
 photophysical aspects and biological activity
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15685
_journal_page_last               15697
_journal_paper_doi               10.1039/D0NJ03261A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C126 H100 Cl24 N14 O16 Tb2'
_chemical_formula_sum            'C126 H100 Cl24 N14 O16 Tb2'
_chemical_formula_weight         3234.87
_chemical_name_common            Tbdppztfa3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.4790(10)
_cell_angle_beta                 109.8710(10)
_cell_angle_gamma                117.0030(10)
_cell_formula_units_Z            1
_cell_length_a                   15.3604(6)
_cell_length_b                   16.2122(7)
_cell_length_c                   16.4800(6)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.68
_cell_volume                     3303.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44715
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.5539
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.590
_refine_diff_density_min         -2.695
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         13055
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0499
_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)+(0.0633P)²+23.7639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                11772
_reflns_number_total             13055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj03261a2.cif
_cod_data_source_block           Tbdppztfa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059904--7059907.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059907
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6431(4) 0.2326(4) 0.3227(3) 0.0197(10) Uani 1 1 d . . .
H1 H 0.6486 0.2781 0.3671 0.024 Uiso 1 1 calc R . .
C2 C 0.5568(4) 0.1383(4) 0.2936(4) 0.0238(11) Uani 1 1 d . . .
H2 H 0.5059 0.1200 0.3190 0.029 Uiso 1 1 calc R . .
C3 C 0.5459(4) 0.0721(3) 0.2282(3) 0.0194(10) Uani 1 1 d . . .
H3 H 0.4871 0.0075 0.2071 0.023 Uiso 1 1 calc R . .
C4 C 0.6223(4) 0.1009(3) 0.1930(3) 0.0153(9) Uani 1 1 d . . .
C5 C 0.6139(4) 0.0340(3) 0.1222(3) 0.0145(9) Uani 1 1 d . . .
C6 C 0.5243(4) -0.1151(3) 0.0242(3) 0.0184(10) Uani 1 1 d . . .
C7 C 0.4341(4) -0.2103(4) -0.0147(3) 0.0215(11) Uani 1 1 d . . .
H7 H 0.3769 -0.2305 0.0034 0.026 Uiso 1 1 calc R . .
C8 C 0.4302(5) -0.2728(4) -0.0783(4) 0.0260(12) Uani 1 1 d . . .
H8 H 0.3693 -0.3363 -0.1047 0.031 Uiso 1 1 calc R . .
C9 C 0.5144(5) -0.2450(4) -0.1056(4) 0.0284(12) Uani 1 1 d . . .
H9 H 0.5104 -0.2902 -0.1492 0.034 Uiso 1 1 calc R . .
C10 C 0.6023(5) -0.1534(4) -0.0700(4) 0.0258(12) Uani 1 1 d . . .
H10 H 0.6587 -0.1350 -0.0889 0.031 Uiso 1 1 calc R . .
C11 C 0.6085(4) -0.0859(4) -0.0044(3) 0.0198(10) Uani 1 1 d . . .
C12 C 0.6972(4) 0.0638(3) 0.0920(3) 0.0157(9) Uani 1 1 d . . .
C13 C 0.7895(4) 0.1623(3) 0.1315(3) 0.0158(9) Uani 1 1 d . . .
C14 C 0.8765(4) 0.1928(4) 0.1084(3) 0.0211(11) Uani 1 1 d . . .
H14 H 0.8762 0.1501 0.0653 0.025 Uiso 1 1 calc R . .
C15 C 0.9625(4) 0.2853(4) 0.1488(4) 0.0240(11) Uani 1 1 d . . .
H15 H 1.0229 0.3073 0.1346 0.029 Uiso 1 1 calc R . .
C16 C 0.9598(4) 0.3465(4) 0.2110(3) 0.0196(10) Uani 1 1 d . . .
H16 H 1.0189 0.4108 0.2378 0.024 Uiso 1 1 calc R . .
C17 C 0.7943(4) 0.2276(3) 0.1965(3) 0.0134(9) Uani 1 1 d . . .
C18 C 0.7084(4) 0.1966(3) 0.2273(3) 0.0130(9) Uani 1 1 d . . .
C19 C 0.8381(4) 0.5185(3) 0.2351(3) 0.0150(9) Uani 1 1 d . . .
C20 C 0.8100(4) 0.5742(3) 0.1743(3) 0.0162(9) Uani 1 1 d . . .
C21 C 0.7033(4) 0.5538(4) 0.1373(3) 0.0211(10) Uani 1 1 d . . .
H21 H 0.6514 0.5045 0.1514 0.025 Uiso 1 1 calc R . .
C22 C 0.6714(5) 0.6033(4) 0.0810(4) 0.0294(12) Uani 1 1 d . . .
H22 H 0.5987 0.5884 0.0563 0.035 Uiso 1 1 calc R . .
C23 C 0.7484(5) 0.6755(4) 0.0612(4) 0.0302(13) Uani 1 1 d . . .
H23 H 0.7276 0.7102 0.0226 0.036 Uiso 1 1 calc R . .
C24 C 0.8535(4) 0.6975(4) 0.0961(4) 0.0252(11) Uani 1 1 d . . .
H24 H 0.9039 0.7467 0.0809 0.030 Uiso 1 1 calc R . .
C25 C 0.8882(4) 0.6484(3) 0.1543(3) 0.0187(10) Uani 1 1 d . . .
C26 C 1.0764(4) 0.7437(4) 0.1737(3) 0.0212(10) Uani 1 1 d . . .
C27 C 1.1231(5) 0.7174(4) 0.1262(4) 0.0288(12) Uani 1 1 d . . .
H27 H 1.0993 0.6513 0.1053 0.035 Uiso 1 1 calc R . .
C28 C 1.2047(5) 0.7872(5) 0.1087(4) 0.0340(14) Uani 1 1 d . . .
H28 H 1.2372 0.7687 0.0769 0.041 Uiso 1 1 calc R . .
C29 C 1.2383(5) 0.8832(4) 0.1378(4) 0.0316(13) Uani 1 1 d . . .
H29 H 1.2916 0.9312 0.1240 0.038 Uiso 1 1 calc R . .
C30 C 1.1933(5) 0.9081(4) 0.1870(4) 0.0271(12) Uani 1 1 d . . .
C31 C 1.1134(4) 0.8412(4) 0.2084(4) 0.0239(11) Uani 1 1 d . . .
C32 C 1.0728(5) 0.8722(4) 0.2682(5) 0.0352(14) Uani 1 1 d . . .
H32A H 1.1332 0.9290 0.3172 0.053 Uiso 1 1 calc R . .
H32B H 1.0391 0.8197 0.2932 0.053 Uiso 1 1 calc R . .
H32C H 1.0196 0.8881 0.2334 0.053 Uiso 1 1 calc R . .
C33 C 0.8295(4) 0.4609(3) 0.5359(3) 0.0133(9) Uani 1 1 d . . .
C34 C 0.7356(4) 0.4482(3) 0.5527(3) 0.0160(9) Uani 1 1 d . . .
C35 C 0.7429(4) 0.4495(4) 0.6396(3) 0.0196(10) Uani 1 1 d . . .
H35 H 0.8063 0.4571 0.6849 0.023 Uiso 1 1 calc R . .
C36 C 0.6607(5) 0.4401(4) 0.6611(4) 0.0262(12) Uani 1 1 d . . .
H36 H 0.6661 0.4396 0.7202 0.031 Uiso 1 1 calc R . .
C37 C 0.5690(5) 0.4311(4) 0.5945(4) 0.0287(12) Uani 1 1 d . . .
H37 H 0.5119 0.4254 0.6087 0.034 Uiso 1 1 calc R . .
C38 C 0.5604(4) 0.4303(4) 0.5088(4) 0.0257(12) Uani 1 1 d . . .
H38 H 0.4979 0.4255 0.4648 0.031 Uiso 1 1 calc R . .
C39 C 0.6418(4) 0.4366(3) 0.4850(3) 0.0182(10) Uani 1 1 d . . .
C40 C 0.5502(5) 0.4377(4) 0.3269(4) 0.0274(12) Uani 1 1 d . . .
C41 C 0.5813(6) 0.5203(5) 0.2939(4) 0.0346(15) Uani 1 1 d . . .
H41 H 0.6538 0.5726 0.3210 0.041 Uiso 1 1 calc R . .
C42 C 0.5035(5) 0.5230(5) 0.2207(4) 0.0360(14) Uani 1 1 d . . .
H42 H 0.5223 0.5772 0.1972 0.043 Uiso 1 1 calc R . .
C43 C 0.4010(6) 0.4474(5) 0.1840(4) 0.0381(15) Uani 1 1 d . . .
H43 H 0.3486 0.4495 0.1341 0.046 Uiso 1 1 calc R . .
C44 C 0.3698(5) 0.3689(5) 0.2155(5) 0.0359(14) Uani 1 1 d . . .
C45 C 0.4462(5) 0.3609(5) 0.2897(4) 0.0309(13) Uani 1 1 d . . .
C46 C 0.4153(5) 0.2728(5) 0.3179(4) 0.0384(15) Uani 1 1 d . . .
H46A H 0.4797 0.2766 0.3621 0.058 Uiso 1 1 calc R . .
H46B H 0.3802 0.2175 0.2656 0.058 Uiso 1 1 calc R . .
H46C H 0.3652 0.2650 0.3450 0.058 Uiso 1 1 calc R . .
C47 C 1.0172(4) 0.6700(3) 0.5024(3) 0.0138(9) Uani 1 1 d . . .
C48 C 0.9941(4) 0.7435(3) 0.4688(3) 0.0142(9) Uani 1 1 d . . .
C49 C 0.9030(4) 0.7120(4) 0.3895(3) 0.0181(10) Uani 1 1 d . . .
H49 H 0.8592 0.6452 0.3587 0.022 Uiso 1 1 calc R . .
C50 C 0.8744(4) 0.7758(4) 0.3540(3) 0.0229(11) Uani 1 1 d . . .
H50 H 0.8109 0.7531 0.3005 0.028 Uiso 1 1 calc R . .
C51 C 0.9407(4) 0.8736(4) 0.3986(3) 0.0216(11) Uani 1 1 d . . .
H51 H 0.9236 0.9182 0.3742 0.026 Uiso 1 1 calc R . .
C52 C 1.0313(4) 0.9067(4) 0.4781(3) 0.0195(10) Uani 1 1 d . . .
H52 H 1.0756 0.9738 0.5073 0.023 Uiso 1 1 calc R . .
C53 C 1.0589(4) 0.8425(3) 0.5163(3) 0.0166(10) Uani 1 1 d . . .
C54 C 1.2067(4) 0.9708(4) 0.6542(4) 0.0242(11) Uani 1 1 d . . .
C55 C 1.1843(5) 0.9913(4) 0.7251(4) 0.0283(12) Uani 1 1 d . . .
H55 H 1.1271 0.9421 0.7342 0.034 Uiso 1 1 calc R . .
C56 C 1.2458(6) 1.0845(5) 0.7836(4) 0.0346(14) Uani 1 1 d . . .
H56 H 1.2301 1.0988 0.8321 0.042 Uiso 1 1 calc R . .
C57 C 1.3284(5) 1.1546(4) 0.7704(4) 0.0357(15) Uani 1 1 d . . .
H57 H 1.3709 1.2179 0.8100 0.043 Uiso 1 1 calc R . .
C58 C 1.3500(5) 1.1331(4) 0.6993(4) 0.0353(14) Uani 1 1 d . . .
C59 C 1.2907(5) 1.0417(4) 0.6391(4) 0.0301(13) Uani 1 1 d . . .
C60 C 1.3159(6) 1.0191(5) 0.5629(5) 0.0448(17) Uani 1 1 d . . .
H60A H 1.3031 1.0560 0.5207 0.067 Uiso 1 1 calc R . .
H60B H 1.2694 0.9501 0.5320 0.067 Uiso 1 1 calc R . .
H60C H 1.3916 1.0366 0.5864 0.067 Uiso 1 1 calc R . .
C61 C 0.8401(5) 0.7847(5) 0.5756(5) 0.0372(15) Uani 1 1 d . . .
H61 H 0.8895 0.8062 0.5450 0.045 Uiso 1 1 calc R . .
C62 C 0.2188(4) 0.5390(4) 0.0333(4) 0.0257(11) Uani 1 1 d . . .
H62 H 0.2369 0.4967 0.0037 0.031 Uiso 1 1 calc R . .
C63 C 0.3388(5) 0.8049(5) 0.3968(4) 0.0349(14) Uani 1 1 d . . .
H63 H 0.3259 0.7644 0.3402 0.042 Uiso 1 1 calc R . .
Cl1 Cl 1.24206(14) 1.03024(11) 0.22691(14) 0.0472(4) Uani 1 1 d . . .
Cl2 Cl 0.23837(14) 0.27494(15) 0.16649(13) 0.0544(5) Uani 1 1 d . . .
Cl3 Cl 1.45653(16) 1.22475(12) 0.68445(14) 0.0588(5) Uani 1 1 d . . .
Cl4 Cl 0.8394(5) 0.6895(3) 0.6112(3) 0.152(2) Uani 1 1 d . . .
Cl5 Cl 0.7140(3) 0.7543(5) 0.5010(2) 0.168(3) Uani 1 1 d . . .
Cl6 Cl 0.8842(2) 0.87940(17) 0.6628(3) 0.1199(15) Uani 1 1 d . . .
Cl7 Cl 0.33797(12) 0.63359(11) 0.11890(10) 0.0410(4) Uani 1 1 d . . .
Cl8 Cl 0.15713(12) 0.58250(10) -0.04806(9) 0.0286(3) Uani 1 1 d . . .
Cl9 Cl 0.12936(13) 0.46960(12) 0.07770(11) 0.0428(4) Uani 1 1 d . . .
Cl10 Cl 0.44279(13) 0.80610(11) 0.48688(11) 0.0384(3) Uani 1 1 d . . .
Cl11 Cl 0.21829(13) 0.75478(12) 0.40995(13) 0.0417(4) Uani 1 1 d . . .
Cl12 Cl 0.37843(15) 0.92237(14) 0.38658(14) 0.0560(5) Uani 1 1 d . . .
N1 N 0.7190(3) 0.2624(3) 0.2911(3) 0.0147(8) Uani 1 1 d . . .
N2 N 0.8783(3) 0.3189(3) 0.2345(3) 0.0144(8) Uani 1 1 d . . .
N3 N 0.5277(3) -0.0543(3) 0.0878(3) 0.0162(8) Uani 1 1 d . . .
N4 N 0.6951(4) 0.0048(3) 0.0300(3) 0.0196(9) Uani 1 1 d . . .
N5 N 0.9932(3) 0.6707(3) 0.1891(3) 0.0223(9) Uani 1 1 d . . .
H5 H 1.0103 0.6369 0.2239 0.027 Uiso 1 1 calc R . .
N6 N 0.6328(4) 0.4364(3) 0.3979(3) 0.0217(9) Uani 1 1 d . . .
H6 H 0.6839 0.4353 0.3859 0.026 Uiso 1 1 calc R . .
N7 N 1.1455(4) 0.8746(3) 0.5973(3) 0.0244(10) Uani 1 1 d . . .
H7A H 1.1646 0.8333 0.6154 0.029 Uiso 1 1 calc R . .
O1 O 0.7699(3) 0.4640(2) 0.2626(2) 0.0157(7) Uani 1 1 d . . .
O2 O 0.9293(3) 0.5253(2) 0.2602(2) 0.0168(7) Uani 1 1 d . . .
O3 O 0.8121(3) 0.4236(2) 0.4572(2) 0.0155(7) Uani 1 1 d . . .
O4 O 0.9213(3) 0.5067(2) 0.6008(2) 0.0153(7) Uani 1 1 d . . .
O5 O 0.9723(3) 0.5875(2) 0.4505(2) 0.0177(7) Uani 1 1 d . . .
O6 O 1.0819(3) 0.6920(2) 0.5836(2) 0.0173(7) Uani 1 1 d . . .
O7 O 0.9992(5) 0.0973(4) 0.0015(4) 0.0535(13) Uani 1 1 d GD . .
H7B H 1.0465 0.1447 0.0477 0.080 Uiso 1 1 d GD . .
H7C H 0.9710 0.0468 0.0178 0.080 Uiso 1 1 d GD . .
O8 O 0.0688(6) 0.0515(6) 0.9326(5) 0.157(6) Uani 1 1 d GD . .
H8A H 0.1315 0.0591 0.9517 0.235 Uiso 1 1 d GD . .
H8B H 0.0224 -0.0077 0.9208 0.235 Uiso 1 1 d GD . .
Tb1 Tb 0.898417(17) 0.432418(14) 0.365897(14) 0.01109(8) 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C18 118.3(4) . . ?
C3 C4 C5 121.4(4) . . ?
C18 C4 C5 120.3(4) . . ?
N3 C5 C12 121.7(4) . . ?
N3 C5 C4 118.4(4) . . ?
C12 C5 C4 120.0(4) . . ?
N3 C6 C11 121.6(4) . . ?
N3 C6 C7 119.0(5) . . ?
C11 C6 C7 119.5(5) . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C6 121.4(4) . . ?
N4 C11 C10 119.3(5) . . ?
C6 C11 C10 119.4(5) . . ?
N4 C12 C5 122.3(4) . . ?
N4 C12 C13 118.4(4) . . ?
C5 C12 C13 119.3(4) . . ?
C14 C13 C17 118.3(4) . . ?
C14 C13 C12 121.4(4) . . ?
C17 C13 C12 120.3(4) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 123.0(5) . . ?
N2 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N2 C17 C13 122.0(4) . . ?
N2 C17 C18 117.9(4) . . ?
C13 C17 C18 120.2(4) . . ?
N1 C18 C4 123.0(4) . . ?
N1 C18 C17 117.2(4) . . ?
C4 C18 C17 119.8(4) . . ?
O2 C19 O1 120.0(4) . . ?
O2 C19 C20 120.5(4) . . ?
O1 C19 C20 119.5(4) . . ?
C21 C20 C25 119.4(5) . . ?
C21 C20 C19 118.6(4) . . ?
C25 C20 C19 122.0(4) . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
N5 C25 C24 121.1(5) . . ?
N5 C25 C20 121.2(5) . . ?
C24 C25 C20 117.6(5) . . ?
C27 C26 C31 120.6(5) . . ?
C27 C26 N5 118.7(5) . . ?
C31 C26 N5 120.6(5) . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.7(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 123.6(5) . . ?
C29 C30 Cl1 117.5(4) . . ?
C31 C30 Cl1 118.9(4) . . ?
C30 C31 C26 116.5(5) . . ?
C30 C31 C32 121.6(5) . . ?
C26 C31 C32 121.8(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O3 123.9(4) . . ?
O4 C33 C34 118.0(4) . . ?
O3 C33 C34 118.1(4) . . ?
C35 C34 C39 119.7(5) . . ?
C35 C34 C33 117.9(4) . . ?
C39 C34 C33 122.4(4) . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 118.7(5) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
N6 C39 C38 121.0(5) . . ?
N6 C39 C34 121.0(4) . . ?
C38 C39 C34 118.0(5) . . ?
C45 C40 N6 121.1(6) . . ?
C45 C40 C41 122.2(6) . . ?
N6 C40 C41 116.7(5) . . ?
C42 C41 C40 118.9(7) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 119.0(7) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 122.8(7) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 Cl2 120.8(5) . . ?
C45 C44 Cl2 118.1(5) . . ?
C40 C45 C44 116.1(6) . . ?
C40 C45 C46 122.6(6) . . ?
C44 C45 C46 121.1(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 121.2(4) . . ?
O5 C47 C48 119.8(4) . . ?
O6 C47 C48 119.0(4) . . ?
C49 C48 C53 119.8(4) . . ?
C49 C48 C47 117.9(4) . . ?
C53 C48 C47 122.3(4) . . ?
C48 C49 C50 121.6(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 118.6(5) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
N7 C53 C52 121.1(4) . . ?
N7 C53 C48 120.9(4) . . ?
C52 C53 C48 118.0(4) . . ?
C55 C54 C59 121.4(5) . . ?
C55 C54 N7 119.2(5) . . ?
C59 C54 N7 119.4(5) . . ?
C54 C55 C56 120.2(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 122.8(6) . . ?
C57 C58 Cl3 118.5(5) . . ?
C59 C58 Cl3 118.7(5) . . ?
C58 C59 C54 116.4(6) . . ?
C58 C59 C60 122.2(6) . . ?
C54 C59 C60 121.4(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl4 C61 Cl5 111.2(5) . . ?
Cl4 C61 Cl6 111.9(5) . . ?
Cl5 C61 Cl6 107.9(4) . . ?
Cl4 C61 H61 108.6 . . ?
Cl5 C61 H61 108.6 . . ?
Cl6 C61 H61 108.6 . . ?
Cl7 C62 Cl8 111.0(3) . . ?
Cl7 C62 Cl9 110.5(3) . . ?
Cl8 C62 Cl9 110.2(3) . . ?
Cl7 C62 H62 108.3 . . ?
Cl8 C62 H62 108.3 . . ?
Cl9 C62 H62 108.3 . . ?
Cl11 C63 Cl12 110.5(4) . . ?
Cl11 C63 Cl10 111.5(3) . . ?
Cl12 C63 Cl10 110.0(3) . . ?
Cl11 C63 H63 108.2 . . ?
Cl12 C63 H63 108.2 . . ?
Cl10 C63 H63 108.2 . . ?
C1 N1 C18 117.2(4) . . ?
C1 N1 Tb1 122.5(3) . . ?
C18 N1 Tb1 119.6(3) . . ?
C16 N2 C17 118.5(4) . . ?
C16 N2 Tb1 118.8(3) . . ?
C17 N2 Tb1 122.1(3) . . ?
C5 N3 C6 116.7(4) . . ?
C12 N4 C11 116.4(4) . . ?
C25 N5 C26 125.1(4) . . ?
C25 N5 H5 117.5 . . ?
C26 N5 H5 117.5 . . ?
C39 N6 C40 126.8(4) . . ?
C39 N6 H6 116.6 . . ?
C40 N6 H6 116.6 . . ?
C53 N7 C54 124.1(4) . . ?
C53 N7 H7A 117.9 . . ?
C54 N7 H7A 117.9 . . ?
C19 O1 Tb1 92.6(3) . . ?
C19 O2 Tb1 92.7(3) . . ?
C33 O3 Tb1 141.6(3) . . ?
C33 O4 Tb1 141.4(3) . 2_766 ?
C47 O5 Tb1 174.7(3) . . ?
C47 O6 Tb1 116.5(3) . 2_766 ?
H7B O7 H7C 109.4 . . ?
H8A O8 H8B 109.5 . . ?
O3 Tb1 O5 72.54(12) . . ?
O3 Tb1 O4 131.23(11) . 2_766 ?
O5 Tb1 O4 79.43(12) . 2_766 ?
O3 Tb1 O6 85.63(12) . 2_766 ?
O5 Tb1 O6 127.29(12) . 2_766 ?
O4 Tb1 O6 80.61(12) 2_766 2_766 ?
O3 Tb1 O1 86.60(12) . . ?
O5 Tb1 O1 84.52(12) . . ?
O4 Tb1 O1 129.82(11) 2_766 . ?
O6 Tb1 O1 142.53(11) 2_766 . ?
O3 Tb1 O2 132.53(12) . . ?
O5 Tb1 O2 77.56(12) . . ?
O4 Tb1 O2 75.92(11) 2_766 . ?
O6 Tb1 O2 141.60(12) 2_766 . ?
O1 Tb1 O2 54.20(11) . . ?
O3 Tb1 N2 137.54(12) . . ?
O5 Tb1 N2 149.17(12) . . ?
O4 Tb1 N2 80.94(12) 2_766 . ?
O6 Tb1 N2 71.85(12) 2_766 . ?
O1 Tb1 N2 90.10(12) . . ?
O2 Tb1 N2 74.75(12) . . ?
O3 Tb1 N1 75.46(12) . . ?
O5 Tb1 N1 143.19(12) . . ?
O4 Tb1 N1 136.68(12) 2_766 . ?
O6 Tb1 N1 66.72(12) 2_766 . ?
O1 Tb1 N1 75.84(12) . . ?
O2 Tb1 N1 113.01(12) . . ?
N2 Tb1 N1 62.74(12) . . ?
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
C1 N1 1.343(6) . ?
C1 C2 1.393(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9500 . ?
C4 C18 1.404(6) . ?
C4 C5 1.458(6) . ?
C5 N3 1.328(6) . ?
C5 C12 1.424(7) . ?
C6 N3 1.352(6) . ?
C6 C11 1.417(7) . ?
C6 C7 1.419(7) . ?
C7 C8 1.365(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(7) . ?
C10 H10 0.9500 . ?
C11 N4 1.354(7) . ?
C12 N4 1.326(6) . ?
C12 C13 1.462(6) . ?
C13 C14 1.394(7) . ?
C13 C17 1.406(6) . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 N2 1.329(6) . ?
C16 H16 0.9500 . ?
C17 N2 1.349(6) . ?
C17 C18 1.464(6) . ?
C18 N1 1.350(6) . ?
C19 O2 1.266(6) . ?
C19 O1 1.276(6) . ?
C19 C20 1.487(7) . ?
C20 C21 1.401(7) . ?
C20 C25 1.421(7) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(7) . ?
C24 H24 0.9500 . ?
C25 N5 1.368(7) . ?
C26 C27 1.385(8) . ?
C26 C31 1.403(7) . ?
C26 N5 1.412(6) . ?
C27 C28 1.393(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(8) . ?
C30 Cl1 1.741(6) . ?
C31 C32 1.496(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O4 1.259(6) . ?
C33 O3 1.271(6) . ?
C33 C34 1.486(7) . ?
C34 C35 1.394(7) . ?
C34 C39 1.410(7) . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(7) . ?
C38 H38 0.9500 . ?
C39 N6 1.393(7) . ?
C40 C45 1.373(9) . ?
C40 N6 1.415(7) . ?
C40 C41 1.423(9) . ?
C41 C42 1.402(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.353(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.356(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.441(9) . ?
C44 Cl2 1.719(7) . ?
C45 C46 1.456(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O5 1.257(6) . ?
C47 O6 1.267(6) . ?
C47 C48 1.486(6) . ?
C48 C49 1.388(7) . ?
C48 C53 1.416(6) . ?
C49 C50 1.393(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.407(7) . ?
C52 H52 0.9500 . ?
C53 N7 1.371(6) . ?
C54 C55 1.383(8) . ?
C54 C59 1.402(8) . ?
C54 N7 1.427(6) . ?
C55 C56 1.400(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(8) . ?
C58 Cl3 1.750(7) . ?
C59 C60 1.498(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 Cl4 1.690(7) . ?
C61 Cl5 1.710(8) . ?
C61 Cl6 1.712(7) . ?
C61 H61 1.0000 . ?
C62 Cl7 1.747(6) . ?
C62 Cl8 1.756(6) . ?
C62 Cl9 1.759(6) . ?
C62 H62 1.0000 . ?
C63 Cl11 1.752(6) . ?
C63 Cl12 1.759(7) . ?
C63 Cl10 1.764(7) . ?
C63 H63 1.0000 . ?
N1 Tb1 2.641(4) . ?
N2 Tb1 2.564(4) . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7A 0.8800 . ?
O1 Tb1 2.414(3) . ?
O2 Tb1 2.419(3) . ?
O3 Tb1 2.293(3) . ?
O4 Tb1 2.312(3) 2_766 ?
O5 Tb1 2.311(3) . ?
O6 Tb1 2.344(3) 2_766 ?
O7 H7B 0.8504 . ?
O7 H7C 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8502 . ?
Tb1 O4 2.312(3) 2_766 ?
Tb1 O6 2.344(3) 2_766 ?
