#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:54:48 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706728.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_7706728
loop_
_publ_author_name
'Kovacs, Daniel'
'Kocsi, Daniel'
'Wells, Jordann A. L.'
'Kiraev, Salauat R.'
'Borbas, K. Eszter'
_publ_section_title
;
 Electron transfer pathways in photoexcited lanthanide(iii) complexes of
 picolinate ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4244
_journal_page_last               4254
_journal_paper_doi               10.1039/d1dt00616a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C35 H33 Cl0.5 F6 N7 O7.5 Tb, 0.5(Cl), 3(O), 0.5(H O)'
_chemical_formula_sum            'C35 H33.5 Cl F6 N7 O11 Tb'
_chemical_formula_weight         1036.56
_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_date             2020-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.661(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0772(4)
_cell_length_b                   22.4559(7)
_cell_length_c                   15.1582(5)
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.333
_cell_volume                     4077.2(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48003
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.700
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1653 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.8270. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             2066
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Glyme diffusion into aqueous solution'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0513
_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)+(0.0467P)²+11.3546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4901
_reflns_number_total             6946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00616a2.cif
_cod_data_source_block           eb2002
_cod_depositor_comments
'Adding full bibliography for 7706725--7706728.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C35 H33.50 Cl F6 N7 O11 Tb'
_cod_database_code               7706728
_shelx_shelxl_version_number     2018/3
_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_max   0.876
_shelx_estimated_absorpt_t_min   0.740
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5S-H5S
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2SA: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2SA \\sim O2SB: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 O2SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2SB, O2SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) O3SA(0.7) O5S(0.5) O2SA(0.65) O1S(0.5) O3SB(0.3)
 H5S(0.5) O2SB(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00X(H00C,H00D), C13(H13A,H13B), C12(H12A,H12B), C2(H2A,H2B),
  C3(H3A,H3B), C1(H1A,H1B), C32(H32A,H32B), C11(H11A,H11B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C24(H24), C31(H31), C17(H17), C7(H7A), C30(H30), C5(H5),
 C15(H15), C27(H27)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.21485(3) 0.79703(2) 0.09657(3) 0.02754(12) Uani 1 1 d . . . . .
Cl1 Cl 0.2051(13) 0.8636(5) 0.2216(9) 0.071(3) Uani 0.5 1 d . . P A 1
O2 O 0.1403(4) 0.6974(2) 0.0557(4) 0.0381(12) Uani 1 1 d . . . . .
O1 O 0.3241(4) 0.7388(2) 0.0282(3) 0.0302(11) Uani 1 1 d . . . . .
F2 F -0.3539(4) 0.7011(3) 0.0135(4) 0.0678(16) Uani 1 1 d . . . . .
O3 O 0.0689(5) 0.6255(2) 0.1139(4) 0.0510(15) Uani 1 1 d . . . . .
F4 F 0.8219(4) 0.7800(2) 0.3729(4) 0.0686(16) Uani 1 1 d . . . . .
F1 F -0.3624(5) 0.7828(3) 0.0818(5) 0.0781(18) Uani 1 1 d . . . . .
F5 F 0.8187(4) 0.8455(3) 0.2713(4) 0.0815(19) Uani 1 1 d . . . . .
F3 F -0.2866(4) 0.7065(3) 0.1668(4) 0.0734(16) Uani 1 1 d . . . . .
F6 F 0.8035(4) 0.8715(3) 0.4003(4) 0.0704(16) Uani 1 1 d . . . . .
O5 O 0.4617(5) 0.6718(2) 0.2915(4) 0.0504(15) Uani 1 1 d . . . . .
N3 N 0.2957(4) 0.8921(3) 0.0421(4) 0.0293(14) Uani 1 1 d . . . . .
N5 N 0.4197(5) 0.8158(3) 0.1901(4) 0.0301(14) Uani 1 1 d . . . . .
N6 N 0.3125(5) 0.6711(3) -0.0859(4) 0.0344(15) Uani 1 1 d . . . . .
H6 H 0.273428 0.661450 -0.146512 0.041 Uiso 1 1 calc R . . . .
O4 O 0.3080(4) 0.7295(2) 0.2255(4) 0.0361(12) Uani 1 1 d . . . . .
N1 N 0.1506(4) 0.8027(3) -0.0878(4) 0.0308(14) Uani 1 1 d . . . . .
N2 N 0.0656(5) 0.8829(3) 0.0208(5) 0.0361(15) Uani 1 1 d . . . . .
O6 O 0.7272(5) 0.5660(3) 0.3495(5) 0.0606(17) Uani 1 1 d . . . . .
N7 N 0.5939(5) 0.5945(3) 0.2064(5) 0.0434(17) Uani 1 1 d . . . . .
H7 H 0.559423 0.613148 0.237764 0.052 Uiso 1 1 calc R . . . .
N4 N 0.0162(5) 0.7783(3) 0.0817(4) 0.0306(14) Uani 1 1 d . . . . .
C00N C 0.3208(6) 0.8687(3) -0.0388(5) 0.0325(18) Uani 1 1 d . . . . .
H00A H 0.376401 0.836252 -0.014963 0.039 Uiso 1 1 calc R . . . .
H00B H 0.353834 0.900898 -0.063702 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5989(6) 0.5662(3) 0.0561(6) 0.0374(19) Uani 1 1 d . . . . .
O7 O 0.8532(5) 0.4732(3) 0.1171(5) 0.070(2) Uani 1 1 d . . . . .
C8 C -0.0111(6) 0.7223(3) 0.0916(5) 0.0305(18) Uani 1 1 d . . . . .
C24 C 0.4523(6) 0.6324(3) 0.0631(5) 0.0331(18) Uani 1 1 d . . . . .
H24 H 0.419502 0.652979 0.099914 0.040 Uiso 1 1 calc R . . . .
C31 C 0.4549(7) 0.6037(3) -0.0900(6) 0.0395(19) Uani 1 1 d . . . . .
H31 H 0.422719 0.606045 -0.158367 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5946(7) 0.7752(4) 0.2937(5) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.635873 0.743479 0.333747 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5474(6) 0.5976(3) 0.1081(5) 0.0357(19) Uani 1 1 d . . . . .
C23 C 0.4067(6) 0.6363(3) -0.0360(6) 0.0352(18) Uani 1 1 d . . . . .
C16 C 0.6477(6) 0.8254(4) 0.2817(5) 0.039(2) Uani 1 1 d . . . . .
C00X C 0.2169(6) 0.8455(3) -0.1196(5) 0.0358(19) Uani 1 1 d . . . . .
H00C H 0.168609 0.879681 -0.152029 0.043 Uiso 1 1 calc R . . . .
H00D H 0.238754 0.825458 -0.167623 0.043 Uiso 1 1 calc R . . . .
C10 C 0.0736(6) 0.6759(4) 0.0885(5) 0.0325(18) Uani 1 1 d . . . . .
C13 C 0.3989(6) 0.9137(3) 0.1207(5) 0.0355(18) Uani 1 1 d . . . . .
H13A H 0.378607 0.939562 0.164098 0.043 Uiso 1 1 calc R . . . .
H13B H 0.441515 0.938204 0.092784 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2178(6) 0.9441(3) 0.0092(6) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.183028 0.945053 -0.062116 0.049 Uiso 1 1 calc R . . . .
H12B H 0.260358 0.981493 0.031925 0.049 Uiso 1 1 calc R . . . .
C7 C -0.1112(6) 0.7078(4) 0.0972(5) 0.0380(19) Uani 1 1 d . . . . .
H7A H -0.127287 0.667684 0.107026 0.046 Uiso 1 1 calc R . . . .
C2 C 0.0072(6) 0.8763(3) -0.0854(6) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.029983 0.909377 -0.116708 0.051 Uiso 1 1 calc R . . . .
H2B H -0.074168 0.879760 -0.103595 0.051 Uiso 1 1 calc R . . . .
C30 C 0.5475(7) 0.5690(3) -0.0446(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.577149 0.546470 -0.081966 0.051 Uiso 1 1 calc R . . . .
C3 C -0.0165(7) 0.8832(3) 0.0659(6) 0.042(2) Uani 1 1 d . . . . .
H3A H -0.081404 0.908046 0.026624 0.050 Uiso 1 1 calc R . . . .
H3B H 0.018326 0.901397 0.130744 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6991(7) 0.5333(3) 0.1087(7) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.4718(6) 0.8640(4) 0.1783(5) 0.0357(19) Uani 1 1 d . . . . .
C6 C -0.1862(7) 0.7518(4) 0.0884(6) 0.041(2) Uani 1 1 d . . . . .
C5 C -0.1591(7) 0.8102(3) 0.0760(6) 0.039(2) Uani 1 1 d . . . . .
H5 H -0.210715 0.841567 0.068495 0.047 Uiso 1 1 calc R . . . .
C15 C 0.5881(6) 0.8712(4) 0.2246(5) 0.0363(19) Uani 1 1 d . . . . .
H15 H 0.623888 0.906391 0.216600 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4813(6) 0.7718(3) 0.2469(5) 0.0314(17) Uani 1 1 d . . . . .
C1 C 0.0307(6) 0.8173(3) -0.1242(5) 0.0341(18) Uani 1 1 d . . . . .
H1A H -0.008482 0.784883 -0.106094 0.041 Uiso 1 1 calc R . . . .
H1B H -0.000065 0.819232 -0.195356 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7556(7) 0.5016(4) 0.0541(6) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.704086 0.471678 0.010895 0.057 Uiso 1 1 calc R . . . .
H32B H 0.774632 0.530523 0.013695 0.057 Uiso 1 1 calc R . . . .
C22 C 0.2753(6) 0.7172(3) -0.0522(5) 0.0303(18) Uani 1 1 d . . . . .
C27 C 0.7406(7) 0.5330(4) 0.2040(7) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.806899 0.511051 0.237942 0.063 Uiso 1 1 calc R . . . .
C4 C -0.0562(6) 0.8219(3) 0.0749(6) 0.0357(19) Uani 1 1 d . . . . .
C26 C 0.6890(7) 0.5649(4) 0.2590(7) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.1281(7) 0.9402(3) 0.0472(7) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.162400 0.944076 0.118172 0.056 Uiso 1 1 calc R . . . .
H11B H 0.075226 0.973645 0.020996 0.056 Uiso 1 1 calc R . . . .
C9 C -0.2967(8) 0.7362(4) 0.0877(7) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.7732(7) 0.8307(5) 0.3308(6) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.1650(6) 0.7417(3) -0.1179(5) 0.0365(19) Uani 1 1 d . . . . .
H21A H 0.160308 0.742471 -0.184729 0.044 Uiso 1 1 calc R . . . .
H21B H 0.104461 0.715734 -0.116475 0.044 Uiso 1 1 calc R . . . .
C33 C 0.9032(9) 0.4382(5) 0.0660(9) 0.082(4) Uani 1 1 d . . . . .
H33A H 0.911412 0.462398 0.015503 0.124 Uiso 1 1 calc GR . . . .
H33B H 0.855639 0.403716 0.036769 0.124 Uiso 1 1 calc GR . . . .
H33C H 0.976863 0.424352 0.110927 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.4134(7) 0.7193(3) 0.2564(5) 0.0348(19) Uani 1 1 d . . . . .
Cl2 Cl 0.2970(6) 0.5826(3) 0.1910(6) 0.107(2) Uani 0.5 1 d . . P B 2
O4S O 0.7514(6) 0.9889(3) 0.2158(6) 0.103(3) Uani 1 1 d . . . . .
O3SA O 0.0353(8) 0.5416(4) 0.2320(7) 0.069(3) Uani 0.7 1 d . . P C 1
O5S O 0.6250(10) 0.6153(7) 0.4484(7) 0.056(4) Uani 0.5 1 d D . P D 1
O2SA O 0.5843(10) 0.9774(6) 0.0505(8) 0.087(4) Uani 0.65 1 d . U P E 1
O1S O 0.220(3) 0.8426(9) 0.219(2) 0.031(5) Uani 0.5 1 d . . P A 2
O3SB O 0.0408(15) 0.4987(8) 0.2978(12) 0.043(5) Uani 0.3 1 d . . P F 2
H5S H 0.660(12) 0.604(7) 0.408(10) 0.064 Uiso 0.5 1 d DR . P G 1
O2SB O 0.6184(17) 0.9323(14) 0.000(2) 0.106(10) Uani 0.35 1 d . U P H 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Tb1 N3 84.3(3) . . ?
Cl1 Tb1 N5 80.6(4) . . ?
Cl1 Tb1 N1 135.3(3) . . ?
Cl1 Tb1 N2 68.6(3) . . ?
Cl1 Tb1 N4 78.6(4) . . ?
O2 Tb1 Cl1 128.3(4) . . ?
O2 Tb1 O1 69.00(16) . . ?
O2 Tb1 N3 146.41(18) . . ?
O2 Tb1 N5 121.87(18) . . ?
O2 Tb1 N1 81.11(18) . . ?
O2 Tb1 N2 114.21(17) . . ?
O2 Tb1 N4 62.21(18) . . ?
O1 Tb1 Cl1 150.4(4) . . ?
O1 Tb1 N3 85.73(17) . . ?
O1 Tb1 N5 69.99(17) . . ?
O1 Tb1 N1 63.92(16) . . ?
O1 Tb1 N2 131.04(18) . . ?
O1 Tb1 N4 128.33(17) . . ?
N5 Tb1 N3 64.79(17) . . ?
N5 Tb1 N1 114.42(17) . . ?
N5 Tb1 N2 123.69(18) . . ?
N5 Tb1 N4 153.46(18) . . ?
O4 Tb1 Cl1 85.6(3) . . ?
O4 Tb1 O2 69.09(17) . . ?
O4 Tb1 O1 79.31(16) . . ?
O4 Tb1 N3 129.01(17) . . ?
O4 Tb1 N5 64.27(18) . . ?
O4 Tb1 N1 139.17(18) . . ?
O4 Tb1 N2 149.44(18) . . ?
O4 Tb1 N4 97.75(18) . . ?
N1 Tb1 N3 67.69(18) . . ?
N1 Tb1 N2 68.39(19) . . ?
N2 Tb1 N3 66.22(17) . . ?
N4 Tb1 N3 128.53(18) . . ?
N4 Tb1 N1 92.01(18) . . ?
N4 Tb1 N2 62.32(18) . . ?
O1S Tb1 O2 123.0(9) . . ?
O1S Tb1 O1 144.9(8) . . ?
O1S Tb1 N3 90.4(8) . . ?
O1S Tb1 N5 76.9(9) . . ?
O1S Tb1 O4 76.2(6) . . ?
O1S Tb1 N1 144.6(6) . . ?
O1S Tb1 N2 77.5(7) . . ?
O1S Tb1 N4 80.0(10) . . ?
C10 O2 Tb1 121.6(5) . . ?
C22 O1 Tb1 118.1(4) . . ?
C00N N3 Tb1 102.7(4) . . ?
C00N N3 C12 110.3(6) . . ?
C13 N3 Tb1 111.2(4) . . ?
C13 N3 C00N 110.3(5) . . ?
C13 N3 C12 106.9(6) . . ?
C12 N3 Tb1 115.3(4) . . ?
C14 N5 Tb1 123.2(5) . . ?
C14 N5 C18 118.5(6) . . ?
C18 N5 Tb1 117.9(5) . . ?
C23 N6 H6 116.4 . . ?
C22 N6 H6 116.4 . . ?
C22 N6 C23 127.3(6) . . ?
C20 O4 Tb1 122.1(4) . . ?
C00X N1 Tb1 113.7(4) . . ?
C1 N1 Tb1 104.6(4) . . ?
C1 N1 C00X 113.7(6) . . ?
C1 N1 C21 109.7(6) . . ?
C21 N1 Tb1 105.2(4) . . ?
C21 N1 C00X 109.4(6) . . ?
C2 N2 Tb1 111.4(4) . . ?
C2 N2 C3 110.3(6) . . ?
C2 N2 C11 111.4(6) . . ?
C3 N2 Tb1 110.2(5) . . ?
C3 N2 C11 107.0(6) . . ?
C11 N2 Tb1 106.4(4) . . ?
C25 N7 H7 117.7 . . ?
C26 N7 H7 117.7 . . ?
C26 N7 C25 124.6(8) . . ?
C8 N4 Tb1 117.0(5) . . ?
C8 N4 C4 119.1(6) . . ?
C4 N4 Tb1 123.5(4) . . ?
N3 C00N H00A 109.3 . . ?
N3 C00N H00B 109.3 . . ?
N3 C00N C00X 111.4(6) . . ?
H00A C00N H00B 108.0 . . ?
C00X C00N H00A 109.3 . . ?
C00X C00N H00B 109.3 . . ?
C25 C29 C28 118.6(8) . . ?
C30 C29 C25 117.3(7) . . ?
C30 C29 C28 124.1(8) . . ?
C32 O7 C33 111.7(8) . . ?
N4 C8 C10 114.1(6) . . ?
N4 C8 C7 122.2(7) . . ?
C7 C8 C10 123.6(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(7) . . ?
C23 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C23 120.7(8) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.5(7) . . ?
N7 C25 C29 118.7(7) . . ?
N7 C25 C24 118.8(7) . . ?
C24 C25 C29 122.5(7) . . ?
N6 C23 C31 118.3(7) . . ?
C24 C23 N6 121.9(7) . . ?
C24 C23 C31 119.8(7) . . ?
C17 C16 C19 120.4(8) . . ?
C15 C16 C17 120.8(7) . . ?
C15 C16 C19 118.9(8) . . ?
N1 C00X C00N 114.1(6) . . ?
N1 C00X H00C 108.7 . . ?
N1 C00X H00D 108.7 . . ?
C00N C00X H00C 108.7 . . ?
C00N C00X H00D 108.7 . . ?
H00C C00X H00D 107.6 . . ?
O2 C10 C8 112.0(7) . . ?
O3 C10 O2 128.0(8) . . ?
O3 C10 C8 119.9(7) . . ?
N3 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
N3 C13 C14 112.7(6) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
N3 C12 C11 111.0(6) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 C8 119.0(7) . . ?
C6 C7 H7A 120.5 . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
N2 C2 C1 114.1(6) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 H30 119.5 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 112.2(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C29 C28 C32 118.8(8) . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 C32 121.7(8) . . ?
N5 C14 C13 116.4(6) . . ?
N5 C14 C15 122.4(7) . . ?
C15 C14 C13 120.8(7) . . ?
C7 C6 C5 119.1(7) . . ?
C7 C6 C9 119.4(8) . . ?
C5 C6 C9 121.5(8) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 H5 120.5 . . ?
C16 C15 C14 117.2(7) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
N5 C18 C17 122.7(7) . . ?
N5 C18 C20 114.1(6) . . ?
C17 C18 C20 123.2(7) . . ?
N1 C1 C2 113.3(6) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O7 C32 C28 110.9(8) . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O1 C22 N6 124.4(7) . . ?
O1 C22 C21 119.8(6) . . ?
N6 C22 C21 115.8(7) . . ?
C28 C27 H27 118.6 . . ?
C28 C27 C26 122.8(8) . . ?
C26 C27 H27 118.6 . . ?
N4 C4 C3 114.8(6) . . ?
N4 C4 C5 121.7(7) . . ?
C5 C4 C3 123.5(7) . . ?
O6 C26 N7 120.1(9) . . ?
O6 C26 C27 124.2(8) . . ?
N7 C26 C27 115.7(8) . . ?
N2 C11 C12 112.1(6) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
F2 C9 F1 106.2(8) . . ?
F2 C9 F3 106.4(7) . . ?
F2 C9 C6 111.3(7) . . ?
F1 C9 C6 114.4(8) . . ?
F3 C9 F1 106.4(7) . . ?
F3 C9 C6 111.6(8) . . ?
F4 C19 C16 112.6(8) . . ?
F5 C19 F4 106.6(8) . . ?
F5 C19 F6 107.3(8) . . ?
F5 C19 C16 112.7(7) . . ?
F6 C19 F4 105.9(7) . . ?
F6 C19 C16 111.3(7) . . ?
N1 C21 C22 110.1(6) . . ?
N1 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C20 O4 126.4(7) . . ?
O5 C20 C18 119.4(7) . . ?
O4 C20 C18 114.2(6) . . ?
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 Cl1 2.458(11) . ?
Tb1 O2 2.420(5) . ?
Tb1 O1 2.453(5) . ?
Tb1 N3 2.657(6) . ?
Tb1 N5 2.513(6) . ?
Tb1 O4 2.386(5) . ?
Tb1 N1 2.578(5) . ?
Tb1 N2 2.655(6) . ?
Tb1 N4 2.551(6) . ?
Tb1 O1S 2.10(3) . ?
O2 C10 1.261(9) . ?
O1 C22 1.226(8) . ?
F2 C9 1.331(9) . ?
O3 C10 1.206(9) . ?
F4 C19 1.334(10) . ?
F1 C9 1.334(10) . ?
F5 C19 1.307(10) . ?
F3 C9 1.331(10) . ?
F6 C19 1.331(10) . ?
O5 C20 1.245(9) . ?
N3 C00N 1.487(9) . ?
N3 C13 1.479(9) . ?
N3 C12 1.498(9) . ?
N5 C14 1.330(9) . ?
N5 C18 1.344(9) . ?
N6 H6 0.8800 . ?
N6 C23 1.398(9) . ?
N6 C22 1.330(9) . ?
O4 C20 1.285(9) . ?
N1 C00X 1.498(9) . ?
N1 C1 1.474(9) . ?
N1 C21 1.481(9) . ?
N2 C2 1.487(10) . ?
N2 C3 1.488(9) . ?
N2 C11 1.489(9) . ?
O6 C26 1.258(10) . ?
N7 H7 0.8800 . ?
N7 C25 1.366(9) . ?
N7 C26 1.353(10) . ?
N4 C8 1.331(9) . ?
N4 C4 1.336(9) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00X 1.512(10) . ?
C29 C25 1.414(11) . ?
C29 C30 1.401(11) . ?
C29 C28 1.435(11) . ?
O7 C32 1.403(9) . ?
O7 C33 1.433(11) . ?
C8 C10 1.535(11) . ?
C8 C7 1.385(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(10) . ?
C24 C23 1.378(10) . ?
C31 H31 0.9500 . ?
C31 C23 1.421(10) . ?
C31 C30 1.370(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.375(11) . ?
C17 C18 1.364(10) . ?
C16 C15 1.368(11) . ?
C16 C19 1.510(11) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.502(11) . ?
C7 H7A 0.9500 . ?
C7 C6 1.361(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.529(10) . ?
C30 H30 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(10) . ?
C28 C32 1.494(11) . ?
C28 C27 1.324(12) . ?
C14 C15 1.406(10) . ?
C6 C5 1.391(10) . ?
C6 C9 1.483(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(10) . ?
C15 H15 0.9500 . ?
C18 C20 1.517(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C22 C21 1.491(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.453(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O5S H5S 0.94(2) . ?
