#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:33:14 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060081.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_7060081
loop_
_publ_author_name
'Mironova, Olga A.'
'Ryadun, Aleksey A.'
'Sukhikh, Taisiya S.'
'Konchenko, Sergey N.'
'Pushkarevsky, Nikolay A.'
_publ_section_title
;
 Synthesis and luminescence studies of lanthanide complexes (Gd, Tb, Dy)
 with phenyl- and 2-pyridylthiolates supported by a bulky β-diketiminate
 ligand. Impact of the ligand environment on terbium(iii) emission
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19769
_journal_page_last               19779
_journal_paper_doi               10.1039/D0NJ04201C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C41 H51 N2 S2 Tb), 2(C7 H8)'
_chemical_formula_sum            'C96 H118 N4 S4 Tb2'
_chemical_formula_weight         1774.02
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.345(2)
_cell_angle_beta                 111.744(2)
_cell_angle_gamma                111.629(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4580(6)
_cell_length_b                   14.6416(7)
_cell_length_c                   15.2678(6)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.33
_cell_volume                     2164.40(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.915
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0665 before and 0.0431 after correction. The Ratio of minimum to maximum transmission is 0.8163. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_preparation       Luminescent,Luminescent
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10281
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+0.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9622
_reflns_number_total             10281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04201c2.cif
_cod_data_source_block           moa78
_cod_depositor_comments
'Adding full bibliography for 7060074--7060081.cif.'
_cod_database_code               7060081
_shelx_shelxl_version_number     2017/1
_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   0.667
_shelx_estimated_absorpt_t_min   0.539
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 S2-C37 \\sim S2A-C37A
 with sigma of 0.04
 C37-C41 \\sim C37A-C41A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 S2-C41 \\sim S2A-C41A
 with sigma of 0.04
 C6U-C7U \\sim C7U-C2U \\sim C6T-C7T \\sim C7T-C2T \\sim C2V-C7V \\sim C7V-C6V
 with sigma of 0.02
 C2T-C1T \\sim C3T-C2T \\sim C4T-C3T \\sim C5T-C4T \\sim C6T-C5T \\sim C6T-C1T
\\sim C2U-C1U \\sim C3U-C2U
 \\sim C4U-C3U \\sim C5U-C4U \\sim C6U-C5U \\sim C6U-C1U \\sim C2V-C1V \\sim
C3V-C2V \\sim C4V-C3V \\sim C5V-
 C4V \\sim C6V-C5V \\sim C6V-C1V
 with sigma of 0.02
 Tb1-S2 \\sim Tb1-S2A
 with sigma of 0.02
 C7T-C1T \\sim C7U-C1U \\sim C7V-C1V
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S2A, C41A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3T, C1T, C2T, C6T, C7T, C5T, C4T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3V, C1V, C2V, C6V, C7V, C5V, C4V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3U, C1U, C2U, C6U, C7U, C5U, C4U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S2, C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 1*[Sof(C1T)+Sof(C2T)+Sof(H2T)+Sof(C3T)+Sof(H3T)+Sof(C4T)+Sof(H4T)+Sof(C5T)+
 Sof(H5T)+Sof(C6T)+Sof(H6T)+Sof(C7T)+Sof(H7TA)+Sof(H7TB)+Sof(H7TC)]+1*[Sof(C1U)+
 Sof(C2U)+Sof(H2U)+Sof(C3U)+Sof(H3U)+Sof(C4U)+Sof(H4U)+Sof(C5U)+Sof(H5U)+
 Sof(C6U)+Sof(H6U)+Sof(C7U)+Sof(H7UA)+Sof(H7UB)+Sof(H7UC)]+1*[Sof(C1V)+Sof(C2V)+
 Sof(H2V)+Sof(C3V)+Sof(H3V)+Sof(C4V)+Sof(H4V)+Sof(C5V)+Sof(H5V)+Sof(C6V)+
 Sof(H6V)+Sof(C7V)+Sof(H7VA)+Sof(H7VB)+Sof(H7VC)]=1 with esd of 0.0001
 Sof(S2A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(S2)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
 Sof(C1T)=Sof(C2T)=Sof(H2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=Sof(C5T)=
 Sof(H5T)=Sof(C6T)=Sof(H6T)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(H7TC)=FVAR(2)
 Sof(C1U)=Sof(C2U)=Sof(H2U)=Sof(C3U)=Sof(H3U)=Sof(C4U)=Sof(H4U)=Sof(C5U)=
 Sof(H5U)=Sof(C6U)=Sof(H6U)=Sof(C7U)=Sof(H7UA)=Sof(H7UB)=Sof(H7UC)=FVAR(3)
 Sof(C1V)=Sof(C2V)=Sof(H2V)=Sof(C3V)=Sof(H3V)=Sof(C4V)=Sof(H4V)=Sof(C5V)=
 Sof(H5V)=Sof(C6V)=Sof(H6V)=Sof(C7V)=Sof(H7VA)=Sof(H7VB)=Sof(H7VC)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C2T(H2T), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C2U(H2U), C3U(H3U), C4U(H4U),
 C5U(H5U), C6U(H6U), C2V(H2V), C3V(H3V), C4V(H4V), C5V(H5V), C6V(H6V)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C7T(H7TA,H7TB,H7TC), C7U(H7UA,
 H7UB,H7UC), C7V(H7VA,H7VB,H7VC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.10695(2) 0.66687(2) 0.59287(2) 0.01442(3) Uani 1 1 d D . . . .
S1 S -0.07051(5) 0.75344(3) 0.55488(3) 0.02651(10) Uani 1 1 d . . . . .
S2 S 0.1247(6) 0.4835(4) 0.5604(4) 0.0243(6) Uani 0.62(2) 1 d D U P A 1
N1 N 0.22949(14) 0.69779(10) 0.75575(9) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.30860(14) 0.77876(10) 0.59182(10) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.27129(17) 0.79680(13) 0.78374(11) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.30890(17) 0.86760(13) 0.72924(12) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.310695 0.930622 0.749124 0.025 Uiso 1 1 calc R . . . .
C3 C 0.34486(17) 0.86368(13) 0.65011(12) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.2790(2) 0.83804(14) 0.87917(13) 0.0293(4) Uani 1 1 d . . . . .
H4A H 0.301874 0.910099 0.885308 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.350395 0.827256 0.931899 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.189605 0.803473 0.882104 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.4264(2) 0.96442(13) 0.63513(14) 0.0281(4) Uani 1 1 d . . . . .
H5A H 0.467599 0.955080 0.591435 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.499578 1.006096 0.697203 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.364985 0.997596 0.607010 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.22900(18) 0.63709(13) 0.82736(11) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.10368(18) 0.57696(14) 0.83159(13) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.1069(2) 0.51519(16) 0.89887(15) 0.0355(5) Uani 1 1 d . . . . .
H8 H 0.023087 0.473129 0.901869 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2295(2) 0.51393(17) 0.96125(15) 0.0373(5) Uani 1 1 d . . . . .
H9 H 0.229423 0.471059 1.006296 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3519(2) 0.57493(15) 0.95801(13) 0.0296(4) Uani 1 1 d . . . . .
H10 H 0.435737 0.574174 1.001738 0.036 Uiso 1 1 calc R . . . .
C11 C 0.35526(18) 0.63781(13) 0.89189(12) 0.0228(4) Uani 1 1 d . . . . .
C12 C -0.03381(19) 0.57867(15) 0.76833(13) 0.0288(4) Uani 1 1 d . . . . .
H12 H -0.014964 0.631007 0.729291 0.035 Uiso 1 1 calc R . . . .
C13 C -0.1348(2) 0.4794(2) 0.69843(18) 0.0516(6) Uani 1 1 d . . . . .
H13A H -0.092053 0.461000 0.659766 0.077 Uiso 1 1 calc GR . . . .
H13B H -0.218259 0.486164 0.655857 0.077 Uiso 1 1 calc GR . . . .
H13C H -0.159306 0.427154 0.734580 0.077 Uiso 1 1 calc GR . . . .
C14 C -0.0980(3) 0.6089(2) 0.82936(17) 0.0535(7) Uani 1 1 d . . . . .
H14A H -0.122241 0.557134 0.866060 0.080 Uiso 1 1 calc GR . . . .
H14B H -0.181413 0.616034 0.787304 0.080 Uiso 1 1 calc GR . . . .
H14C H -0.031765 0.672997 0.873976 0.080 Uiso 1 1 calc GR . . . .
C15 C 0.49375(18) 0.70392(14) 0.89159(13) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.476087 0.742431 0.839191 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5652(2) 0.64155(15) 0.87105(15) 0.0334(4) Uani 1 1 d . . . . .
H16A H 0.652310 0.686122 0.869559 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.505330 0.595096 0.808617 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.583961 0.603302 0.921778 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.5904(2) 0.77995(18) 0.98772(17) 0.0466(6) Uani 1 1 d . . . . .
H17A H 0.612277 0.743846 1.039864 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.544620 0.820295 1.000822 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.675728 0.824066 0.983622 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.36326(17) 0.78238(12) 0.51991(12) 0.0197(3) Uani 1 1 d . . . . .
C19 C 0.30449(18) 0.81165(13) 0.43347(13) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.35806(19) 0.81091(13) 0.36506(13) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.317489 0.827622 0.305031 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4689(2) 0.78635(14) 0.38301(14) 0.0286(4) Uani 1 1 d . . . . .
H21 H 0.505069 0.787732 0.336021 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5274(2) 0.75976(14) 0.46907(14) 0.0271(4) Uani 1 1 d . . . . .
H22 H 0.604850 0.744244 0.481235 0.033 Uiso 1 1 calc R . . . .
C23 C 0.47422(18) 0.75541(13) 0.53839(13) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.18640(18) 0.84391(14) 0.41177(13) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.172532 0.850901 0.472204 0.031 Uiso 1 1 calc R . . . .
C25 C 0.0533(2) 0.76318(16) 0.33543(17) 0.0419(5) Uani 1 1 d . . . . .
H25A H -0.023142 0.782658 0.325347 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.034188 0.699248 0.357008 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.063340 0.755736 0.274843 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.2163(2) 0.94523(15) 0.38063(15) 0.0333(4) Uani 1 1 d . . . . .
H26A H 0.221679 0.938827 0.318253 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.304178 0.995704 0.428870 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.142008 0.965946 0.374845 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.53939(19) 0.72605(14) 0.63272(13) 0.0269(4) Uani 1 1 d . . . . .
H27 H 0.464877 0.690667 0.654184 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6052(2) 0.65468(17) 0.62246(17) 0.0402(5) Uani 1 1 d . . . . .
H28A H 0.690246 0.691724 0.614605 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.540702 0.600470 0.565903 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.626805 0.626120 0.680292 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.6467(2) 0.81960(17) 0.71065(15) 0.0401(5) Uani 1 1 d . . . . .
H29A H 0.689945 0.799265 0.770306 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.601382 0.860972 0.722396 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.717378 0.858424 0.689126 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.01614(18) 0.87519(14) 0.63029(13) 0.0255(4) Uani 1 1 d . . . . .
C31 C 0.0173(2) 0.88964(17) 0.72145(14) 0.0346(5) Uani 1 1 d . . . . .
H31 H -0.029824 0.834113 0.743705 0.042 Uiso 1 1 calc R . . . .
C32 C 0.0869(3) 0.9848(2) 0.77978(16) 0.0478(6) Uani 1 1 d . . . . .
H32 H 0.088544 0.993662 0.842291 0.057 Uiso 1 1 calc R . . . .
C33 C 0.1536(3) 1.06662(18) 0.74829(19) 0.0517(7) Uani 1 1 d . . . . .
H33 H 0.201830 1.131392 0.789033 0.062 Uiso 1 1 calc R . . . .
C34 C 0.1499(2) 1.05390(16) 0.65724(18) 0.0437(6) Uani 1 1 d . . . . .
H34 H 0.194011 1.110283 0.634543 0.052 Uiso 1 1 calc R . . . .
C35 C 0.0818(2) 0.95860(15) 0.59848(15) 0.0312(4) Uani 1 1 d . . . . .
H35 H 0.080112 0.950413 0.535907 0.037 Uiso 1 1 calc R . . . .
C36 C 0.24438(18) 0.44599(13) 0.64632(12) 0.0237(4) Uani 1 1 d . U . . .
C37 C 0.3475(13) 0.4323(12) 0.6253(8) 0.0283(15) Uani 0.62(2) 1 d D U P A 1
H37 H 0.354489 0.445340 0.566519 0.034 Uiso 0.62(2) 1 calc R . P A 1
C38 C 0.4389(8) 0.4001(8) 0.6897(7) 0.0295(14) Uani 0.62(2) 1 d D U P A 1
H38 H 0.510498 0.393636 0.676363 0.035 Uiso 0.62(2) 1 calc R . P A 1
C39 C 0.4250(9) 0.3773(6) 0.7733(6) 0.0301(14) Uani 0.62(2) 1 d D U P A 1
H39 H 0.485086 0.352621 0.816179 0.036 Uiso 0.62(2) 1 calc R . P A 1
C40 C 0.3250(10) 0.3902(8) 0.7947(6) 0.0283(13) Uani 0.62(2) 1 d D U P A 1
H40 H 0.317614 0.375635 0.852997 0.034 Uiso 0.62(2) 1 calc R . P A 1
C41 C 0.2341(14) 0.4246(14) 0.7316(8) 0.0267(15) Uani 0.62(2) 1 d D U P A 1
H41 H 0.165348 0.433423 0.746946 0.032 Uiso 0.62(2) 1 calc R . P A 1
C1T C 0.2100(13) 0.8021(10) 1.0978(11) 0.044(3) Uani 0.229(3) 1 d D U P B 2
C2T C 0.0755(14) 0.7856(11) 1.0810(12) 0.054(3) Uani 0.229(3) 1 d D U P B 2
H2T H 0.008858 0.720164 1.073678 0.065 Uiso 0.229(3) 1 calc R . P B 2
C3T C 0.0402(16) 0.8684(10) 1.0751(11) 0.055(3) Uani 0.229(3) 1 d D U P B 2
H3T H -0.051279 0.859113 1.063358 0.067 Uiso 0.229(3) 1 calc R . P B 2
C4T C 0.1361(16) 0.9608(11) 1.0861(12) 0.064(3) Uani 0.229(3) 1 d D U P B 2
H4T H 0.111434 1.016100 1.084623 0.077 Uiso 0.229(3) 1 calc R . P B 2
C5T C 0.2704(17) 0.9781(11) 1.0997(11) 0.063(3) Uani 0.229(3) 1 d D U P B 2
H5T H 0.335117 1.043830 1.105454 0.075 Uiso 0.229(3) 1 calc R . P B 2
C6T C 0.3074(16) 0.8990(9) 1.1044(9) 0.051(3) Uani 0.229(3) 1 d D U P B 2
H6T H 0.397678 0.909036 1.112150 0.061 Uiso 0.229(3) 1 calc R . P B 2
C7T C 0.2470(14) 0.7179(9) 1.1014(9) 0.049(3) Uani 0.229(3) 1 d D U P B 2
H7TA H 0.236629 0.687624 1.155662 0.073 Uiso 0.229(3) 1 calc GR . P B 2
H7TB H 0.343085 0.740792 1.109814 0.073 Uiso 0.229(3) 1 calc GR . P B 2
H7TC H 0.186465 0.667880 1.041175 0.073 Uiso 0.229(3) 1 calc GR . P B 2
S2A S 0.1052(10) 0.4761(6) 0.5746(6) 0.0246(10) Uani 0.38(2) 1 d D U P A 2
C37A C 0.3411(19) 0.4466(19) 0.6141(13) 0.027(2) Uani 0.38(2) 1 d D U P A 2
H37A H 0.337758 0.466866 0.555188 0.032 Uiso 0.38(2) 1 calc R . P A 2
C38A C 0.4449(13) 0.4173(12) 0.6677(11) 0.030(2) Uani 0.38(2) 1 d D U P A 2
H38A H 0.513407 0.418975 0.646114 0.036 Uiso 0.38(2) 1 calc R . P A 2
C39A C 0.4474(13) 0.3860(10) 0.7519(11) 0.030(2) Uani 0.38(2) 1 d D U P A 2
H39A H 0.516277 0.364131 0.787302 0.036 Uiso 0.38(2) 1 calc R . P A 2
C40A C 0.3514(16) 0.3860(12) 0.7855(10) 0.029(2) Uani 0.38(2) 1 d D U P A 2
H40A H 0.352856 0.362540 0.842828 0.035 Uiso 0.38(2) 1 calc R . P A 2
C41A C 0.252(2) 0.420(2) 0.7358(13) 0.024(2) Uani 0.38(2) 1 d D U P A 2
H41A H 0.190795 0.426498 0.761560 0.028 Uiso 0.38(2) 1 calc R . P A 2
C1U C 0.2532(19) 0.8321(12) 1.1038(18) 0.041(4) Uani 0.142(3) 1 d D U P C 3
C2U C 0.123(2) 0.7671(17) 1.090(2) 0.049(5) Uani 0.142(3) 1 d D U P C 3
H2U H 0.099058 0.698713 1.094806 0.058 Uiso 0.142(3) 1 calc R . P C 3
C3U C 0.030(3) 0.810(2) 1.068(3) 0.097(11) Uani 0.142(3) 1 d D U P C 3
H3U H -0.061956 0.766002 1.055082 0.116 Uiso 0.142(3) 1 calc R . P C 3
C4U C 0.051(2) 0.9087(17) 1.0617(18) 0.054(5) Uani 0.142(3) 1 d D U P C 3
H4U H -0.021853 0.929800 1.050812 0.065 Uiso 0.142(3) 1 calc R . P C 3
C5U C 0.178(2) 0.9749(18) 1.0716(19) 0.056(5) Uani 0.142(3) 1 d D U P C 3
H5U H 0.201499 1.042885 1.065277 0.067 Uiso 0.142(3) 1 calc R . P C 3
C6U C 0.269(3) 0.9289(14) 1.0921(15) 0.035(3) Uani 0.142(3) 1 d D U P C 3
H6U H 0.358965 0.971858 1.099591 0.043 Uiso 0.142(3) 1 calc R . P C 3
C7U C 0.367(2) 0.8032(18) 1.1210(15) 0.047(4) Uani 0.142(3) 1 d D U P C 3
H7UA H 0.402669 0.793262 1.187248 0.070 Uiso 0.142(3) 1 calc GR . P C 3
H7UB H 0.441389 0.856245 1.111246 0.070 Uiso 0.142(3) 1 calc GR . P C 3
H7UC H 0.335196 0.740532 1.075938 0.070 Uiso 0.142(3) 1 calc GR . P C 3
C1V C 0.1159(5) 0.8323(4) 1.0773(4) 0.0497(11) Uani 0.629(3) 1 d D U P D 1
C2V C 0.2114(6) 0.9282(4) 1.0935(4) 0.0579(13) Uani 0.629(3) 1 d D U P D 1
H2V H 0.183429 0.982058 1.088084 0.069 Uiso 0.629(3) 1 calc R . P D 1
C3V C 0.3448(5) 0.9471(4) 1.1171(4) 0.0554(12) Uani 0.629(3) 1 d D U P D 1
H3V H 0.409397 1.014600 1.129443 0.067 Uiso 0.629(3) 1 calc R . P D 1
C4V C 0.3904(4) 0.8722(4) 1.1238(3) 0.0518(9) Uani 0.629(3) 1 d D U P D 1
H4V H 0.484741 0.887524 1.139353 0.062 Uiso 0.629(3) 1 calc R . P D 1
C5V C 0.2963(6) 0.7732(5) 1.1076(4) 0.0527(11) Uani 0.629(3) 1 d D U P D 1
H5V H 0.325118 0.719845 1.113207 0.063 Uiso 0.629(3) 1 calc R . P D 1
C6V C 0.1575(6) 0.7549(4) 1.0828(5) 0.0512(12) Uani 0.629(3) 1 d D U P D 1
H6V H 0.091140 0.687805 1.069458 0.061 Uiso 0.629(3) 1 calc R . P D 1
C7V C -0.0312(6) 0.8138(6) 1.0532(5) 0.091(2) Uani 0.629(3) 1 d D U P D 1
H7VA H -0.082413 0.744420 1.055839 0.136 Uiso 0.629(3) 1 calc GR . P D 1
H7VB H -0.072989 0.825117 0.988244 0.136 Uiso 0.629(3) 1 calc GR . P D 1
H7VC H -0.034316 0.859939 1.099814 0.136 Uiso 0.629(3) 1 calc GR . P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S1 Tb1 S2 143.12(11) . . ?
S1 Tb1 S2A 139.7(2) . . ?
N1 Tb1 S1 108.94(4) . . ?
N1 Tb1 S2 94.08(12) . . ?
N1 Tb1 N2 85.34(5) . . ?
N1 Tb1 S2A 90.75(17) . . ?
N2 Tb1 S1 108.42(4) . . ?
N2 Tb1 S2 101.66(13) . . ?
N2 Tb1 S2A 108.0(2) . . ?
C30 S1 Tb1 108.46(6) . . ?
Tb1 S2 Tb1 115.78(16) . 2_566 ?
C36 S2 Tb1 123.8(2) . . ?
C36 S2 Tb1 118.1(2) . 2_566 ?
C1 N1 Tb1 104.03(10) . . ?
C1 N1 C6 118.04(13) . . ?
C6 N1 Tb1 133.92(11) . . ?
C3 N2 Tb1 106.29(10) . . ?
C3 N2 C18 118.94(14) . . ?
C18 N2 Tb1 130.31(10) . . ?
N1 C1 Tb1 49.45(8) . . ?
N1 C1 C2 124.03(15) . . ?
N1 C1 C4 120.08(15) . . ?
C2 C1 Tb1 81.45(10) . . ?
C2 C1 C4 115.89(15) . . ?
C4 C1 Tb1 149.06(12) . . ?
C1 C2 H2 113.7 . . ?
C1 C2 C3 132.59(16) . . ?
C3 C2 H2 113.7 . . ?
N2 C3 Tb1 48.15(8) . . ?
N2 C3 C2 123.54(15) . . ?
N2 C3 C5 121.62(15) . . ?
C2 C3 Tb1 79.65(10) . . ?
C2 C3 C5 114.83(15) . . ?
C5 C3 Tb1 154.66(12) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.01(15) . . ?
C7 C6 C11 120.96(15) . . ?
C11 C6 N1 119.03(15) . . ?
C6 C7 C12 123.04(16) . . ?
C8 C7 C6 118.18(17) . . ?
C8 C7 C12 118.76(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.36(18) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.91(18) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.42(17) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.67(15) . . ?
C10 C11 C6 118.13(17) . . ?
C10 C11 C15 119.20(16) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C14 111.00(16) . . ?
C13 C12 C7 112.67(17) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 110.44(19) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C17 111.54(16) . . ?
C16 C15 C11 111.63(15) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 109.44(16) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.06(15) . . ?
C23 C18 N2 118.43(15) . . ?
C23 C18 C19 121.51(15) . . ?
C18 C19 C24 123.09(15) . . ?
C20 C19 C18 117.89(16) . . ?
C20 C19 C24 119.02(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.20(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.27(17) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.80(17) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C27 121.34(15) . . ?
C22 C23 C18 118.27(16) . . ?
C22 C23 C27 120.35(16) . . ?
C19 C24 H24 107.7 . . ?
C19 C24 C25 110.24(16) . . ?
C19 C24 C26 112.93(15) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 110.33(16) . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 112.62(16) . . ?
C23 C27 C29 110.54(16) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 109.95(17) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 120.99(16) . . ?
C35 C30 S1 120.56(15) . . ?
C35 C30 C31 118.44(18) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.8(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 S2 119.5(3) . . ?
C41 C36 S2 121.5(4) . . ?
C41 C36 C37 118.9(5) . . ?
C37A C36 S2A 120.3(5) . . ?
C37A C36 C41A 120.5(8) . . ?
C41A C36 S2A 119.2(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 120.0(6) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C2T C1T C6T 120.7(13) . . ?
C2T C1T C7T 119.1(11) . . ?
C6T C1T C7T 120.0(11) . . ?
C1T C2T H2T 120.8 . . ?
C1T C2T C3T 118.3(15) . . ?
C3T C2T H2T 120.8 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T C2T 120.0(16) . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T H4T 118.8 . . ?
C3T C4T C5T 122.4(15) . . ?
C5T C4T H4T 118.8 . . ?
C4T C5T H5T 120.5 . . ?
C6T C5T C4T 119.0(16) . . ?
C6T C5T H5T 120.5 . . ?
C1T C6T H6T 120.3 . . ?
C5T C6T C1T 119.5(15) . . ?
C5T C6T H6T 120.3 . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
Tb1 S2A Tb1 116.3(3) . 2_566 ?
C36 S2A Tb1 124.5(4) . . ?
C36 S2A Tb1 117.9(4) . 2_566 ?
C36 C37A H37A 120.0 . . ?
C36 C37A C38A 120.0(10) . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.2 . . ?
C39A C38A C37A 119.6(9) . . ?
C39A C38A H38A 120.2 . . ?
C38A C39A H39A 119.6 . . ?
C40A C39A C38A 120.9(7) . . ?
C40A C39A H39A 119.6 . . ?
C39A C40A H40A 119.9 . . ?
C39A C40A C41A 120.2(9) . . ?
C41A C40A H40A 119.9 . . ?
C36 C41A H41A 120.8 . . ?
C40A C41A C36 118.5(11) . . ?
C40A C41A H41A 120.8 . . ?
C2U C1U C6U 115.4(18) . . ?
C2U C1U C7U 124.2(14) . . ?
C6U C1U C7U 120.2(13) . . ?
C1U C2U H2U 123.2 . . ?
C1U C2U C3U 114(2) . . ?
C3U C2U H2U 123.2 . . ?
C2U C3U H3U 115.2 . . ?
C2U C3U C4U 130(3) . . ?
C4U C3U H3U 115.2 . . ?
C3U C4U H4U 120.9 . . ?
C5U C4U C3U 118(2) . . ?
C5U C4U H4U 120.9 . . ?
C4U C5U H5U 124.7 . . ?
C4U C5U C6U 111(2) . . ?
C6U C5U H5U 124.7 . . ?
C1U C6U H6U 113.8 . . ?
C5U C6U C1U 132(2) . . ?
C5U C6U H6U 113.8 . . ?
C1U C7U H7UA 109.5 . . ?
C1U C7U H7UB 109.5 . . ?
C1U C7U H7UC 109.5 . . ?
H7UA C7U H7UB 109.5 . . ?
H7UA C7U H7UC 109.5 . . ?
H7UB C7U H7UC 109.5 . . ?
C2V C1V C6V 118.9(5) . . ?
C2V C1V C7V 119.4(6) . . ?
C6V C1V C7V 121.7(6) . . ?
C1V C2V H2V 119.7 . . ?
C3V C2V C1V 120.6(6) . . ?
C3V C2V H2V 119.7 . . ?
C2V C3V H3V 118.9 . . ?
C2V C3V C4V 122.2(6) . . ?
C4V C3V H3V 118.9 . . ?
C3V C4V H4V 120.5 . . ?
C3V C4V C5V 119.0(5) . . ?
C5V C4V H4V 120.5 . . ?
C4V C5V H5V 121.0 . . ?
C4V C5V C6V 118.0(5) . . ?
C6V C5V H5V 121.0 . . ?
C1V C6V C5V 121.2(6) . . ?
C1V C6V H6V 119.4 . . ?
C5V C6V H6V 119.4 . . ?
C1V C7V H7VA 109.5 . . ?
C1V C7V H7VB 109.5 . . ?
C1V C7V H7VC 109.5 . . ?
H7VA C7V H7VB 109.5 . . ?
H7VA C7V H7VC 109.5 . . ?
H7VB C7V H7VC 109.5 . . ?
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 S1 2.6765(5) . ?
Tb1 S2 2.804(5) . ?
Tb1 N1 2.2831(13) . ?
Tb1 N2 2.2938(14) . ?
Tb1 S2A 2.787(7) . ?
S1 C30 1.7803(18) . ?
S2 C36 1.785(5) . ?
N1 C1 1.341(2) . ?
N1 C6 1.437(2) . ?
N2 C3 1.329(2) . ?
N2 C18 1.446(2) . ?
C1 C2 1.400(2) . ?
C1 C4 1.513(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(2) . ?
C3 C5 1.507(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(2) . ?
C6 C11 1.413(2) . ?
C7 C8 1.395(3) . ?
C7 C12 1.523(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.526(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.519(3) . ?
C12 C14 1.523(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.523(3) . ?
C15 C17 1.540(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(2) . ?
C18 C23 1.402(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.522(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 C27 1.519(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(3) . ?
C24 C26 1.532(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(3) . ?
C27 C29 1.531(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(3) . ?
C30 C35 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(9) . ?
C36 C41 1.387(10) . ?
C36 S2A 1.789(8) . ?
C36 C37A 1.367(14) . ?
C36 C41A 1.412(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(6) . ?
C41 H41 0.9500 . ?
C1T C2T 1.388(12) . ?
C1T C6T 1.416(12) . ?
C1T C7T 1.442(13) . ?
C2T H2T 0.9500 . ?
C2T C3T 1.408(12) . ?
C3T H3T 0.9500 . ?
C3T C4T 1.346(12) . ?
C4T H4T 0.9500 . ?
C4T C5T 1.395(13) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.368(12) . ?
C6T H6T 0.9500 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.397(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.377(9) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.375(9) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.392(9) . ?
C41A H41A 0.9500 . ?
C1U C2U 1.371(13) . ?
C1U C6U 1.389(13) . ?
C1U C7U 1.459(14) . ?
C2U H2U 0.9500 . ?
C2U C3U 1.377(14) . ?
C3U H3U 0.9500 . ?
C3U C4U 1.385(14) . ?
C4U H4U 0.9500 . ?
C4U C5U 1.372(14) . ?
C5U H5U 0.9500 . ?
C5U C6U 1.385(13) . ?
C6U H6U 0.9500 . ?
C7U H7UA 0.9800 . ?
C7U H7UB 0.9800 . ?
C7U H7UC 0.9800 . ?
C1V C2V 1.367(7) . ?
C1V C6V 1.377(7) . ?
C1V C7V 1.498(7) . ?
C2V H2V 0.9500 . ?
C2V C3V 1.347(7) . ?
C3V H3V 0.9500 . ?
C3V C4V 1.370(7) . ?
C4V H4V 0.9500 . ?
C4V C5V 1.395(7) . ?
C5V H5V 0.9500 . ?
C5V C6V 1.405(7) . ?
C6V H6V 0.9500 . ?
C7V H7VA 0.9800 . ?
C7V H7VB 0.9800 . ?
C7V H7VC 0.9800 . ?
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
Tb1 S1 C30 C31 -89.31(15) . . . . ?
Tb1 S1 C30 C35 92.15(15) . . . . ?
Tb1 S2 C36 C37 -115.6(9) . . . . ?
Tb1 S2 C36 C37 82.4(8) 2_566 . . . ?
Tb1 S2 C36 C41 -94.1(10) 2_566 . . . ?
Tb1 S2 C36 C41 67.8(10) . . . . ?
Tb1 N1 C1 C2 -35.53(18) . . . . ?
Tb1 N1 C1 C4 143.99(14) . . . . ?
Tb1 N1 C6 C7 -49.7(2) . . . . ?
Tb1 N1 C6 C11 129.39(15) . . . . ?
Tb1 N2 C3 C2 27.99(19) . . . . ?
Tb1 N2 C3 C5 -150.85(14) . . . . ?
Tb1 N2 C18 C19 73.02(19) . . . . ?
Tb1 N2 C18 C23 -106.46(16) . . . . ?
Tb1 C1 C2 C3 -43.39(19) . . . . ?
S1 C30 C31 C32 179.11(15) . . . . ?
S1 C30 C35 C34 -179.85(15) . . . . ?
S2 C36 C37 C38 -177.9(8) . . . . ?
S2 C36 C41 C40 176.5(9) . . . . ?
N1 C1 C2 C3 -16.9(3) . . . . ?
N1 C6 C7 C8 176.70(17) . . . . ?
N1 C6 C7 C12 -5.1(3) . . . . ?
N1 C6 C11 C10 -177.15(16) . . . . ?
N1 C6 C11 C15 2.6(3) . . . . ?
N2 C18 C19 C20 -178.02(15) . . . . ?
N2 C18 C19 C24 2.1(2) . . . . ?
N2 C18 C23 C22 -179.51(15) . . . . ?
N2 C18 C23 C27 -1.9(2) . . . . ?
C1 N1 C6 C7 103.71(19) . . . . ?
C1 N1 C6 C11 -77.2(2) . . . . ?
C1 C2 C3 Tb1 42.93(19) . . . . ?
C1 C2 C3 N2 22.1(3) . . . . ?
C1 C2 C3 C5 -158.98(18) . . . . ?
C3 N2 C18 C19 -79.8(2) . . . . ?
C3 N2 C18 C23 100.75(18) . . . . ?
C4 C1 C2 C3 163.59(18) . . . . ?
C6 N1 C1 Tb1 -160.60(17) . . . . ?
C6 N1 C1 C2 163.87(16) . . . . ?
C6 N1 C1 C4 -16.6(2) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C6 C7 C12 C13 115.2(2) . . . . ?
C6 C7 C12 C14 -120.4(2) . . . . ?
C6 C11 C15 C16 -119.44(19) . . . . ?
C6 C11 C15 C17 117.79(19) . . . . ?
C7 C6 C11 C10 1.9(3) . . . . ?
C7 C6 C11 C15 -178.31(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C12 C13 -66.7(2) . . . . ?
C8 C7 C12 C14 57.8(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C6 -0.3(3) . . . . ?
C9 C10 C11 C15 179.92(19) . . . . ?
C10 C11 C15 C16 60.3(2) . . . . ?
C10 C11 C15 C17 -62.5(2) . . . . ?
C11 C6 C7 C8 -2.4(3) . . . . ?
C11 C6 C7 C12 175.77(17) . . . . ?
C12 C7 C8 C9 -177.0(2) . . . . ?
C18 N2 C3 Tb1 158.70(17) . . . . ?
C18 N2 C3 C2 -173.32(15) . . . . ?
C18 N2 C3 C5 7.8(2) . . . . ?
C18 C19 C20 C21 -2.7(3) . . . . ?
C18 C19 C24 C25 -108.0(2) . . . . ?
C18 C19 C24 C26 128.06(18) . . . . ?
C18 C23 C27 C28 152.67(17) . . . . ?
C18 C23 C27 C29 -83.9(2) . . . . ?
C19 C18 C23 C22 1.0(3) . . . . ?
C19 C18 C23 C27 178.64(16) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C19 C24 C25 72.1(2) . . . . ?
C20 C19 C24 C26 -51.8(2) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C18 -2.4(3) . . . . ?
C21 C22 C23 C27 179.98(17) . . . . ?
C22 C23 C27 C28 -29.8(2) . . . . ?
C22 C23 C27 C29 93.7(2) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
C23 C18 C19 C24 -178.45(16) . . . . ?
C24 C19 C20 C21 177.24(17) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C30 C35 C34 1.6(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C33 C34 C35 C30 0.3(3) . . . . ?
C35 C30 C31 C32 -2.3(3) . . . . ?
C36 C37 C38 C39 2.6(16) . . . . ?
C36 C37A C38A C39A 1(2) . . . . ?
C37 C36 C41 C40 0.0(19) . . . . ?
C37 C38 C39 C40 -2.6(11) . . . . ?
C38 C39 C40 C41 1.2(12) . . . . ?
C39 C40 C41 C36 0.1(18) . . . . ?
C41 C36 C37 C38 -1.3(18) . . . . ?
C1T C2T C3T C4T 0(2) . . . . ?
C2T C1T C6T C5T 4(2) . . . . ?
C2T C3T C4T C5T 3(2) . . . . ?
C3T C4T C5T C6T -2(2) . . . . ?
C4T C5T C6T C1T -1(2) . . . . ?
C6T C1T C2T C3T -3(2) . . . . ?
C7T C1T C2T C3T -178.3(14) . . . . ?
C7T C1T C6T C5T 179.1(14) . . . . ?
S2A C36 C37A C38A -176.3(13) . . . . ?
S2A C36 C41A C40A 172.7(14) . . . . ?
C37A C36 S2A Tb1 72.5(13) . . . 2_566 ?
C37A C36 S2A Tb1 -94.2(14) . . . . ?
C37A C36 C41A C40A -6(3) . . . . ?
C37A C38A C39A C40A -2.0(18) . . . . ?
C38A C39A C40A C41A -2(2) . . . . ?
C39A C40A C41A C36 6(3) . . . . ?
C41A C36 S2A Tb1 -106.7(14) . . . 2_566 ?
C41A C36 S2A Tb1 86.6(14) . . . . ?
C41A C36 C37A C38A 3(3) . . . . ?
C1U C2U C3U C4U -3(6) . . . . ?
C2U C1U C6U C5U 2(4) . . . . ?
C2U C3U C4U C5U 5(6) . . . . ?
C3U C4U C5U C6U -3(4) . . . . ?
C4U C5U C6U C1U 0(4) . . . . ?
C6U C1U C2U C3U -1(4) . . . . ?
C7U C1U C2U C3U -175(3) . . . . ?
C7U C1U C6U C5U 177(2) . . . . ?
C1V C2V C3V C4V 1.5(9) . . . . ?
C2V C1V C6V C5V 2.1(9) . . . . ?
C2V C3V C4V C5V -1.3(8) . . . . ?
C3V C4V C5V C6V 1.4(7) . . . . ?
C4V C5V C6V C1V -1.9(9) . . . . ?
C6V C1V C2V C3V -1.9(9) . . . . ?
C7V C1V C2V C3V 178.7(5) . . . . ?
C7V C1V C6V C5V -178.5(6) . . . . ?
