#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:10:23 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573559.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_1573559
loop_
_publ_author_name
'Jin, Peng-Bo'
'Luo, Qian-Cheng'
'Gransbury, Gemma K.'
'Winpenny, Richard E. P.'
'Mills, David P.'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Rare earth benzene tetraanion-bridged amidinate complexes.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1907
_journal_page_last               1924
_journal_paper_doi               10.1039/d4sc05982d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C65 H96 N4 Tb2, 2(C5 H12)'
_chemical_formula_sum            'C75 H120 N4 Tb2'
_chemical_formula_weight         1395.58
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                97.598(2)
_cell_angle_beta                 103.094(2)
_cell_angle_gamma                112.008(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4004(3)
_cell_length_b                   15.4059(3)
_cell_length_c                   18.0500(4)
_cell_measurement_reflns_used    32878
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      79.8170
_cell_measurement_theta_min      2.5750
_cell_volume                     3510.01(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    116.00 173.00   0.50    0.36    --  113.25  61.00   0.00  114
  2  ω    121.00 162.00   0.50    0.36    --  113.25  45.00-120.00   82
  3  ω    150.00 177.00   0.50    0.36    --  113.25  15.00-180.00   54
  4  ω    101.00 174.00   0.50    0.36    --  113.25  15.00  60.00  146
  5  ω    148.00 177.00   0.50    0.36    --  113.25  15.00  30.00   58
  6  ω    121.00 176.00   0.50    0.36    --  113.25  15.00 -30.00  110
  7  ω    101.00 134.00   0.50    0.36    --  113.25  15.00  30.00   66
  8  ω    115.00 165.00   0.50    0.36    --  113.25  30.00  90.00  100
  9  ω    116.00 175.00   0.50    0.36    --  113.25  30.00 120.00  118
 10  ω    100.00 177.00   0.50    0.36    --  113.25  15.00 -60.00  154
 11  ω    101.00 127.00   0.50    0.36    --  113.25  15.00-120.00   52
 12  ω    118.00 144.00   0.50    0.36    --  113.25  15.00-180.00   52
 13  ω    -18.00  27.00   0.50    0.09    --  -47.87  19.00  60.00   90
 14  ω    -23.00  24.00   0.50    0.09    --  -47.87  19.00   0.00   94
 15  ω    -21.00  28.00   0.50    0.09    --  -47.87  19.00 -60.00   98
 16  ω    -24.00  27.00   0.50    0.09    --  -47.87  19.00 -90.00  102
 17  ω    -13.00  24.00   0.50    0.09    --  -47.87  19.00-150.00   74
 18  ω     96.00 168.00   0.50    0.36    --  113.25 125.00 -60.00  144
 19  ω    127.00 153.00   0.50    0.36    --  113.25 130.00 -85.00   52
 20  ω     97.00 135.00   0.50    0.36    --  113.25 125.00-180.00   76
 21  ω    144.00 178.00   0.50    0.36    --  113.25 125.00-180.00   68
 22  ω     95.00 132.00   0.50    0.36    --  113.25 139.00  88.00   74
 23  ω     42.00  73.00   0.50    0.36    --  113.25 -77.00 -60.00   62
 24  ω     45.00  71.00   0.50    0.36    --  113.25 -61.00-150.00   52
 25  ω     42.00  70.00   0.50    0.36    --  113.25 -77.00 -90.00   56
 26  ω     46.00  71.00   0.50    0.36    --  113.25 -61.00 -60.00   50
 27  ω     42.00  71.00   0.50    0.36    --  113.25 -61.00 -30.00   58
 28  ω     42.00  69.00   0.50    0.36    --  113.25 -61.00  30.00   54
 29  ω     42.00  70.00   0.50    0.36    --  113.25 -61.00  90.00   56
 30  ω     44.00  71.00   0.50    0.36    --  113.25 -61.00 150.00   54
 31  ω      9.00  42.00   0.50    0.09    --   47.87 -37.00  90.00   66
 32  ω     42.00  71.00   0.50    0.36    --  113.25 -61.00-180.00   58
 33  ω     44.00  90.00   0.50    0.36    --  113.25 -94.00 -60.00   92
 34  ω     80.00 119.00   0.50    0.36    --  113.25-139.00  27.00   78
 35  ω     44.00 123.00   0.50    0.36    --  113.25-140.00 148.10  158
 36  ω     46.00 104.00   0.50    0.09    --   47.87-139.00  27.00  116
 37  ω     65.00 111.00   0.50    0.36    --  113.25-125.00-120.00   92
 38  ω     89.00 116.00   0.50    0.36    --  113.25-130.00-157.00   54
 39  ω     42.00  90.00   0.50    0.36    --  113.25-125.00-180.00   96
 40  ω     37.00  98.00   0.50    0.09    --   47.87-130.00-157.00  122
 41  ω     46.00 111.00   0.50    0.36    --  113.25-125.00 -60.00  130
 42  ω     81.00 106.00   0.50    0.36    --  113.25-100.00  41.27   50
 43  ω     51.00 108.00   0.50    0.36    --  113.25-110.00  60.14  114
 44  ω     46.00  75.00   0.50    0.36    --  113.25-125.00 120.00   58
 45  ω     65.00 108.00   0.50    0.36    --  113.25-125.00 150.00   86
 46  ω     44.00  72.00   0.50    0.36    --  113.25-100.00  41.27   56
 47  ω     50.00 101.00   0.50    0.36    --  113.25 -94.00   0.00  102
 48  ω     80.00 105.00   0.50    0.36    --  113.25 -94.00 -30.00   50
 49  ω     42.00  92.00   0.50    0.36    --  113.25 -94.00-120.00  100
 50  ω     77.00 104.00   0.50    0.36    --  113.25 -94.00-150.00   54
 51  ω     72.00 106.00   0.50    0.36    --  113.25 -94.00 -90.00   68
 52  ω     59.00 105.00   0.50    0.36    --  113.25 -94.00 150.00   92
 53  ω    -82.00 -57.00   0.50    0.09    --  -47.87 139.00  88.00   50
 54  ω    -71.00 -46.00   0.50    0.09    --  -47.87 130.00 -85.00   50
 55  ω    -82.00 -57.00   0.50    0.36    --  -91.75 139.00  88.00   50
 56  ω    -79.00 -54.00   0.50    0.36    --  -91.75 130.00 -85.00   50
 57  ω   -105.00 -76.00   0.50    0.36    --  -91.75 -61.00 -90.00   58
 58  ω   -120.00 -95.00   0.50    0.09    --  -47.87-125.00-150.00   50
 59  ω   -113.00 -74.00   0.50    0.09    --  -47.87-130.00-157.00   78
 60  ω   -152.00-126.00   0.50    0.36    --  -91.75 -61.00 -90.00   52
 61  ω   -105.00 -66.00   0.50    0.09    --  -47.87-139.00  27.00   78
 62  ω   -112.00 -80.00   0.50    0.09    --  -47.87-125.00 120.00   64
 63  ω   -135.00-109.00   0.50    0.36    --  -91.75-139.00  27.00   52
 64  ω   -141.00-116.00   0.50    0.36    --  -91.75-130.00-157.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0722922000
_diffrn_orient_matrix_UB_12      -0.1041481000
_diffrn_orient_matrix_UB_13      -0.0475109000
_diffrn_orient_matrix_UB_21      -0.0012114000
_diffrn_orient_matrix_UB_22      0.0336915000
_diffrn_orient_matrix_UB_23      -0.0767208000
_diffrn_orient_matrix_UB_31      0.0969941000
_diffrn_orient_matrix_UB_32      -0.0191090000
_diffrn_orient_matrix_UB_33      -0.0025405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.165
_diffrn_reflns_theta_min         2.589
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         14960
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+1.9517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13863
_reflns_number_total             14960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05982d2.cif
_cod_data_source_block           crepw024_auto
_cod_depositor_comments
'Adding full bibliography for 1573553--1573561.cif.'
_cod_original_cell_volume        3510.01(14)
_cod_database_code               1573559
_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   0.187
_shelx_estimated_absorpt_t_min   0.122
_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
2. Restrained distances
 H2-H51A
 2.1 with sigma of 0.001
 C59-C63 \\sim C59-C0
 with sigma of 0.02
 C63-C64 \\sim C0-C02B
 with sigma of 0.02
 C63-C65 \\sim C0-C2A
 with sigma of 0.02
 C59-C64 \\sim C59-C02B
 with sigma of 0.04
 C59-C65 \\sim C59-C2A
 with sigma of 0.04
 C64-C65 \\sim C02B-C2A
 with sigma of 0.04
 C64-C63 \\sim C02B-C0
 with sigma of 0.02
 C2A-C0 \\sim C65-C63
 with sigma of 0.02
 C63-C59 \\sim C59-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2A \\sim C0 \\sim C02B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C64 \\sim C63 \\sim C65: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C2A) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C02B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C0)=Sof(H0)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C02B)=Sof(H02G)=
 Sof(H02H)=Sof(H02I)=1-FVAR(1)
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C19(H19), C43(H43), C46(H46), C60(H60), C12(H12),
 C63(H63), C0(H0)
5.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C68(H68A,H68B), C67(H67A,H67B), C74(H74A,H74B), C73(H73A,
 H73B), C72(H72A,H72B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C10(H10), C9(H9), C26(H26), C38(H38), C42(H42), C24(H24),
 C8(H8), C25(H25), C37(H37), C56(H56), C58(H58), C57(H57)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C36(H36A,H36B,H36C),
 C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C52(H52A,H52B,
 H52C), C16(H16A,H16B,H16C), C61(H61A,H61B,H61C), C20(H20A,H20B,H20C), C44(H44A,
 H44B,H44C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C),
 C14(H14A,H14B,H14C), C53(H53A,H53B,H53C), C29(H29A,H29B,H29C), C45(H45A,H45B,
 H45C), C13(H13A,H13B,H13C), C66(H66A,H66B,H66C), C62(H62A,H62B,H62C), C70(H70A,
 H70B,H70C), C75(H75A,H75B,H75C), C71(H71A,H71B,H71C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C2A(H2AA,H2AB,H2AC), C02B(H02G,H02H,H02I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.549
_oxdiff_exptl_absorpt_empirical_full_min 0.639
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 0.57350(2) 0.70689(2) 0.23856(2) 0.01435(6) Uani 1 1 d . . . . .
Tb2 Tb 0.25784(2) 0.56469(2) 0.20824(2) 0.01458(6) Uani 1 1 d . . . . .
N3 N 0.15817(17) 0.50948(16) 0.30008(13) 0.0135(4) Uani 1 1 d . . . . .
N4 N -0.01040(18) 0.45694(17) 0.21645(13) 0.0154(4) Uani 1 1 d . . . . .
H4 H -0.078986 0.434319 0.206523 0.018 Uiso 1 1 calc R U . . .
N2 N 0.84646(18) 0.86972(17) 0.27046(14) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.912794 0.895814 0.271733 0.020 Uiso 1 1 calc DR U . . .
N1 N 0.69617(18) 0.87864(16) 0.29146(14) 0.0160(4) Uani 1 1 d . . . . .
C5 C 0.0523(2) 0.47012(18) 0.28640(15) 0.0142(5) Uani 1 1 d . . . . .
C6 C 0.0381(2) 0.4809(2) 0.15923(15) 0.0149(5) Uani 1 1 d . . . . .
C49 C 0.7996(2) 0.92109(19) 0.29555(15) 0.0157(5) Uani 1 1 d . . . . .
C10 C 0.1198(2) 0.5988(2) 0.09023(16) 0.0199(5) Uani 1 1 d . . . . .
H10 H 0.138993 0.661288 0.080332 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1473(2) 0.5320(2) 0.05018(16) 0.0204(5) Uani 1 1 d . . . . .
H9 H 0.186955 0.550015 0.014845 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3599(2) 0.4863(2) 0.45607(17) 0.0212(6) Uani 1 1 d . . . . .
H26 H 0.391062 0.442673 0.465364 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0645(2) 0.5745(2) 0.14456(16) 0.0168(5) Uani 1 1 d . . . . .
C41 C 0.7280(2) 0.73411(19) 0.16000(16) 0.0158(5) Uani 1 1 d . . . . .
C38 C 0.7064(2) 0.6111(2) 0.26377(17) 0.0192(5) Uani 1 1 d . . . . .
H38 H 0.698358 0.568887 0.298046 0.023 Uiso 1 1 calc R U . . .
C42 C 0.6612(2) 0.6362(2) 0.13333(16) 0.0172(5) Uani 1 1 d . . . . .
H42 H 0.623692 0.610475 0.079158 0.021 Uiso 1 1 calc R U . . .
C4 C -0.0925(2) 0.3320(2) 0.30626(17) 0.0197(5) Uani 1 1 d . . . . .
H4A H -0.135590 0.329275 0.254707 0.030 Uiso 1 1 calc R U . . .
H4B H -0.137617 0.310337 0.339512 0.030 Uiso 1 1 calc R U . . .
H4C H -0.056470 0.289996 0.300125 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2824(2) 0.4649(2) 0.38529(15) 0.0163(5) Uani 1 1 d . . . . .
C23 C 0.2670(2) 0.6143(2) 0.43123(15) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.0616(2) 0.4114(2) 0.11606(16) 0.0172(5) Uani 1 1 d . . . . .
C24 C 0.3466(2) 0.6334(2) 0.49978(17) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.370247 0.691463 0.538498 0.028 Uiso 1 1 calc R U . . .
C1 C 0.0511(2) 0.4385(2) 0.42672(16) 0.0199(5) Uani 1 1 d . . . . .
H1A H 0.092821 0.401502 0.422003 0.030 Uiso 1 1 calc R U . . .
H1B H 0.002011 0.409915 0.455628 0.030 Uiso 1 1 calc R U . . .
H1C H 0.097898 0.505390 0.454921 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0107(2) 0.4365(2) 0.34464(16) 0.0161(5) Uani 1 1 d . . . . .
C8 C 0.1163(2) 0.4393(2) 0.06251(16) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.132880 0.393916 0.033643 0.024 Uiso 1 1 calc R U . . .
C39 C 0.7763(2) 0.7083(2) 0.29313(16) 0.0168(5) Uani 1 1 d . . . . .
C32 C 0.3985(2) 0.7203(2) 0.22314(17) 0.0179(5) Uani 1 1 d . . . . .
C22 C 0.2336(2) 0.52821(19) 0.37341(15) 0.0146(5) Uani 1 1 d . . . . .
C15 C 0.0328(2) 0.6439(2) 0.18930(16) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.052097 0.641869 0.245667 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0710(2) 0.4990(2) 0.35439(17) 0.0203(5) Uani 1 1 d . . . . .
H3A H -0.021203 0.565050 0.382620 0.030 Uiso 1 1 calc R U . . .
H3B H -0.119674 0.472348 0.384124 0.030 Uiso 1 1 calc R U . . .
H3C H -0.110631 0.499356 0.302644 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2141(2) 0.6830(2) 0.42146(16) 0.0189(5) Uani 1 1 d . . . . .
H27 H 0.141521 0.644300 0.384888 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2520(2) 0.3740(2) 0.32295(16) 0.0193(5) Uani 1 1 d . . . . .
H19 H 0.223577 0.385567 0.271121 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3982(2) 0.6679(2) 0.14909(16) 0.0175(5) Uani 1 1 d . . . . .
C40 C 0.7841(2) 0.77158(19) 0.24186(16) 0.0150(5) Uani 1 1 d . . . . .
C43 C 0.8448(2) 0.7497(2) 0.37793(17) 0.0223(6) Uani 1 1 d . . . . .
H43 H 0.839875 0.811329 0.397103 0.027 Uiso 1 1 calc R U . . .
C50 C 0.8761(2) 1.0300(2) 0.32533(17) 0.0202(5) Uani 1 1 d . . . . .
C30 C 0.4022(2) 0.5744(2) 0.14373(17) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.3877(2) 0.5140(2) 0.06522(18) 0.0247(6) Uani 1 1 d . . . . .
H36A H 0.406940 0.556087 0.029808 0.037 Uiso 1 1 calc R U . . .
H36B H 0.314083 0.467555 0.042723 0.037 Uiso 1 1 calc R U . . .
H36C H 0.432624 0.479333 0.072259 0.037 Uiso 1 1 calc R U . . .
C51 C 0.9780(3) 1.0389(2) 0.3829(2) 0.0310(7) Uani 1 1 d . . . . .
H51A H 1.021904 1.024321 0.353389 0.047 Uiso 1 1 calc DR U . . .
H51B H 0.960747 0.993407 0.416050 0.047 Uiso 1 1 calc R U . . .
H51C H 1.016335 1.104835 0.415829 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1658(3) 0.2862(2) 0.3336(2) 0.0303(7) Uani 1 1 d . . . . .
H18A H 0.149607 0.229524 0.292710 0.045 Uiso 1 1 calc R U . . .
H18B H 0.102683 0.297856 0.329649 0.045 Uiso 1 1 calc R U . . .
H18C H 0.189810 0.274897 0.385201 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3920(2) 0.5699(2) 0.51278(17) 0.0248(6) Uani 1 1 d . . . . .
H25 H 0.444962 0.583599 0.560507 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7449(2) 0.8018(2) 0.10573(16) 0.0190(5) Uani 1 1 d . . . . .
H46 H 0.745087 0.863124 0.132354 0.023 Uiso 1 1 calc R U . . .
C37 C 0.6481(2) 0.57542(19) 0.18446(18) 0.0197(5) Uani 1 1 d . . . . .
H37 H 0.599655 0.509588 0.165452 0.024 Uiso 1 1 calc R U . . .
C59 C 0.6218(2) 0.9232(2) 0.39207(17) 0.0226(6) Uani 1 1 d D . . . .
C54 C 0.6378(2) 0.92667(19) 0.31771(16) 0.0176(5) Uani 1 1 d . . . . .
C47 C 0.6585(3) 0.7626(3) 0.0274(2) 0.0343(7) Uani 1 1 d . . . . .
H47A H 0.668066 0.812981 -0.001883 0.051 Uiso 1 1 calc R U . . .
H47B H 0.589880 0.742751 0.036604 0.051 Uiso 1 1 calc R U . . .
H47C H 0.662167 0.706980 -0.002993 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4445(2) 0.6011(2) 0.29096(17) 0.0185(5) Uani 1 1 d . . . . .
C60 C 0.6042(3) 0.9782(2) 0.18797(19) 0.0242(6) Uani 1 1 d . . . . .
H60 H 0.664918 0.962379 0.185629 0.029 Uiso 1 1 calc R U . . .
C52 C 0.9029(3) 1.0651(2) 0.2534(2) 0.0278(7) Uani 1 1 d . . . . .
H52A H 0.952916 1.133157 0.269994 0.042 Uiso 1 1 calc R U . . .
H52B H 0.838676 1.057886 0.215074 0.042 Uiso 1 1 calc R U . . .
H52C H 0.934238 1.026624 0.229623 0.042 Uiso 1 1 calc R U . . .
C69 C 0.5768(3) 0.2992(2) 0.1314(2) 0.0283(6) Uani 1 1 d . . . . .
H69A H 0.536127 0.337288 0.117417 0.034 Uiso 1 1 calc R U . . .
H69B H 0.526386 0.232630 0.127153 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0870(2) 0.6097(2) 0.16022(18) 0.0239(6) Uani 1 1 d . . . . .
H16A H -0.107925 0.614691 0.105929 0.036 Uiso 1 1 calc R U . . .
H16B H -0.107849 0.650199 0.193375 0.036 Uiso 1 1 calc R U . . .
H16C H -0.121572 0.542458 0.162817 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5855(2) 0.9676(2) 0.26744(18) 0.0208(6) Uani 1 1 d . . . . .
C61 C 0.6321(3) 1.0811(2) 0.1776(2) 0.0328(7) Uani 1 1 d . . . . .
H61A H 0.572062 1.097066 0.176220 0.049 Uiso 1 1 calc R U . . .
H61B H 0.649603 1.085816 0.128477 0.049 Uiso 1 1 calc R U . . .
H61C H 0.692659 1.126374 0.221623 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4181(2) 0.5382(2) 0.21403(17) 0.0197(5) Uani 1 1 d . . . . .
C56 C 0.5159(3) 0.9996(2) 0.2896(2) 0.0290(7) Uani 1 1 d . . . . .
H56 H 0.478770 1.024795 0.254634 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3441(2) 0.3493(2) 0.31842(19) 0.0235(6) Uani 1 1 d . . . . .
H20A H 0.364712 0.324639 0.363830 0.035 Uiso 1 1 calc R U . . .
H20B H 0.403565 0.407318 0.318320 0.035 Uiso 1 1 calc R U . . .
H20C H 0.323115 0.299940 0.270184 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0263(2) 0.3110(2) 0.13021(17) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.039428 0.317999 0.187966 0.025 Uiso 1 1 calc R U . . .
C44 C 0.8108(3) 0.6841(3) 0.4325(2) 0.0340(7) Uani 1 1 d . . . . .
H44A H 0.820037 0.624993 0.417739 0.051 Uiso 1 1 calc R U . . .
H44B H 0.736759 0.667562 0.428040 0.051 Uiso 1 1 calc R U . . .
H44C H 0.853889 0.717718 0.486714 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0886(3) 0.7481(2) 0.1850(2) 0.0318(7) Uani 1 1 d . . . . .
H17A H 0.164753 0.768049 0.202381 0.048 Uiso 1 1 calc R U . . .
H17B H 0.070188 0.789890 0.219079 0.048 Uiso 1 1 calc R U . . .
H17C H 0.066897 0.753336 0.130907 0.048 Uiso 1 1 calc R U . . .
C58 C 0.5525(3) 0.9581(2) 0.41297(19) 0.0264(6) Uani 1 1 d . . . . .
H58 H 0.541883 0.956300 0.462899 0.032 Uiso 1 1 calc R U . . .
C68 C 0.6483(2) 0.3431(2) 0.21490(19) 0.0251(6) Uani 1 1 d . . . . .
H68A H 0.699308 0.408946 0.218013 0.030 Uiso 1 1 calc R U . . .
H68B H 0.688443 0.304419 0.228069 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2030(3) 0.7265(2) 0.49866(18) 0.0273(6) Uani 1 1 d . . . . .
H28A H 0.272005 0.774095 0.532655 0.041 Uiso 1 1 calc R U . . .
H28B H 0.174588 0.675211 0.524888 0.041 Uiso 1 1 calc R U . . .
H28C H 0.155278 0.758015 0.487768 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8536(3) 0.8262(3) 0.0938(2) 0.0313(7) Uani 1 1 d . . . . .
H48A H 0.856014 0.767269 0.068216 0.047 Uiso 1 1 calc R U . . .
H48B H 0.907893 0.854396 0.144814 0.047 Uiso 1 1 calc R U . . .
H48C H 0.866094 0.872611 0.060901 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0845(3) 0.2539(3) 0.1036(2) 0.0347(8) Uani 1 1 d . . . . .
H14A H 0.064963 0.237639 0.046231 0.052 Uiso 1 1 calc R U . . .
H14B H 0.065462 0.194534 0.122196 0.052 Uiso 1 1 calc R U . . .
H14C H 0.160354 0.292980 0.125249 0.052 Uiso 1 1 calc R U . . .
C53 C 0.8378(2) 1.0972(2) 0.36706(19) 0.0246(6) Uani 1 1 d . . . . .
H53A H 0.816052 1.072769 0.410656 0.037 Uiso 1 1 calc R U . . .
H53B H 0.778035 1.099584 0.329924 0.037 Uiso 1 1 calc R U . . .
H53C H 0.894831 1.162123 0.387247 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2691(3) 0.7637(2) 0.3847(2) 0.0292(7) Uani 1 1 d . . . . .
H29A H 0.230741 0.804412 0.378483 0.044 Uiso 1 1 calc R U . . .
H29B H 0.270677 0.735620 0.333255 0.044 Uiso 1 1 calc R U . . .
H29C H 0.341045 0.802863 0.418696 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4992(3) 0.9954(2) 0.3623(2) 0.0300(7) Uani 1 1 d . . . . .
H57 H 0.451406 1.018013 0.376905 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9601(3) 0.7745(3) 0.3824(2) 0.0292(7) Uani 1 1 d . . . . .
H45A H 1.004552 0.805184 0.436722 0.044 Uiso 1 1 calc R U . . .
H45B H 0.981651 0.818899 0.349063 0.044 Uiso 1 1 calc R U . . .
H45C H 0.967543 0.715339 0.364317 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4278(2) 0.6891(2) 0.29430(17) 0.0196(5) Uani 1 1 d . . . . .
C13 C -0.0926(3) 0.2554(2) 0.0911(2) 0.0338(7) Uani 1 1 d . . . . .
H13A H -0.128402 0.294096 0.107351 0.051 Uiso 1 1 calc R U . . .
H13B H -0.117678 0.194355 0.107054 0.051 Uiso 1 1 calc R U . . .
H13C H -0.107604 0.242091 0.034052 0.051 Uiso 1 1 calc R U . . .
C67 C 0.5916(3) 0.3490(2) 0.2761(2) 0.0303(7) Uani 1 1 d . . . . .
H67A H 0.644308 0.389362 0.326810 0.036 Uiso 1 1 calc R U . . .
H67B H 0.545078 0.381279 0.260015 0.036 Uiso 1 1 calc R U . . .
C66 C 0.5268(3) 0.2515(3) 0.2876(2) 0.0322(7) Uani 1 1 d . . . . .
H66A H 0.473967 0.211275 0.237785 0.048 Uiso 1 1 calc R U . . .
H66B H 0.491639 0.259959 0.326785 0.048 Uiso 1 1 calc R U . . .
H66C H 0.572709 0.220164 0.305632 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5089(3) 0.9080(3) 0.1192(2) 0.0400(8) Uani 1 1 d . . . . .
H62A H 0.497404 0.841565 0.121037 0.060 Uiso 1 1 calc R U . . .
H62B H 0.521861 0.919837 0.069717 0.060 Uiso 1 1 calc R U . . .
H62C H 0.446518 0.917746 0.123071 0.060 Uiso 1 1 calc R U . . .
C70 C 0.6397(3) 0.2972(3) 0.0743(2) 0.0447(9) Uani 1 1 d . . . . .
H70A H 0.592055 0.270678 0.020611 0.067 Uiso 1 1 calc R U . . .
H70B H 0.677099 0.256682 0.086339 0.067 Uiso 1 1 calc R U . . .
H70C H 0.690594 0.362890 0.079153 0.067 Uiso 1 1 calc R U . . .
C75 C 0.7142(4) 1.0091(3) 0.9862(3) 0.0534(11) Uani 1 1 d . . . . .
H75A H 0.644045 0.956750 0.961451 0.080 Uiso 1 1 calc R U . . .
H75B H 0.711112 1.071130 0.983548 0.080 Uiso 1 1 calc R U . . .
H75C H 0.738867 1.007958 1.041209 0.080 Uiso 1 1 calc R U . . .
C71 C 0.7813(5) 0.9643(4) 0.7262(3) 0.0655(13) Uani 1 1 d . . . . .
H71A H 0.828805 0.953862 0.698480 0.098 Uiso 1 1 calc R U . . .
H71B H 0.775239 1.024195 0.719344 0.098 Uiso 1 1 calc R U . . .
H71C H 0.711890 0.910054 0.704902 0.098 Uiso 1 1 calc R U . . .
C74 C 0.7892(4) 0.9960(4) 0.9438(3) 0.0562(11) Uani 1 1 d . . . . .
H74A H 0.859524 1.049870 0.968303 0.067 Uiso 1 1 calc R U . . .
H74B H 0.795637 0.935294 0.949720 0.067 Uiso 1 1 calc R U . . .
C63 C 0.6619(7) 0.8634(7) 0.4453(5) 0.020(2) Uani 0.433(10) 1 d D U P A 1
H63 H 0.666022 0.810275 0.409794 0.024 Uiso 0.433(10) 1 calc R U P A 1
C73 C 0.7535(4) 0.9926(3) 0.8577(3) 0.0504(10) Uani 1 1 d . . . . .
H73A H 0.752201 1.055194 0.852013 0.060 Uiso 1 1 calc R U . . .
H73B H 0.680931 0.942044 0.834313 0.060 Uiso 1 1 calc R U . . .
C72 C 0.8243(4) 0.9716(4) 0.8121(3) 0.0602(12) Uani 1 1 d . . . . .
H72A H 0.896156 1.023970 0.832956 0.072 Uiso 1 1 calc R U . . .
H72B H 0.828464 0.910430 0.819194 0.072 Uiso 1 1 calc R U . . .
C64 C 0.7754(5) 0.9305(6) 0.4974(4) 0.030(2) Uani 0.433(10) 1 d D U P A 1
H64A H 0.820303 0.952120 0.464019 0.045 Uiso 0.433(10) 1 calc R U P A 1
H64B H 0.802491 0.895157 0.531222 0.045 Uiso 0.433(10) 1 calc R U P A 1
H64C H 0.775145 0.986608 0.529891 0.045 Uiso 0.433(10) 1 calc R U P A 1
C65 C 0.5982(6) 0.8177(6) 0.4972(5) 0.0261(18) Uani 0.433(10) 1 d D U P A 1
H65A H 0.591666 0.867761 0.532460 0.039 Uiso 0.433(10) 1 calc R U P A 1
H65B H 0.633558 0.785130 0.528206 0.039 Uiso 0.433(10) 1 calc R U P A 1
H65C H 0.528153 0.770579 0.464548 0.039 Uiso 0.433(10) 1 calc R U P A 1
C0 C 0.6959(6) 0.9037(7) 0.4542(4) 0.0229(15) Uani 0.567(10) 1 d D U P A 2
H0 H 0.752442 0.898281 0.432956 0.027 Uiso 0.567(10) 1 calc R U P A 2
C2A C 0.6360(7) 0.8074(5) 0.4717(5) 0.0370(19) Uani 0.567(10) 1 d D U P A 2
H2AA H 0.576332 0.809379 0.488196 0.055 Uiso 0.567(10) 1 calc R U P A 2
H2AB H 0.682897 0.795636 0.513741 0.055 Uiso 0.567(10) 1 calc R U P A 2
H2AC H 0.610288 0.755387 0.424461 0.055 Uiso 0.567(10) 1 calc R U P A 2
C02B C 0.7481(5) 0.9837(5) 0.5305(3) 0.0320(16) Uani 0.567(10) 1 d D U P A 2
H02G H 0.786934 1.045291 0.519120 0.048 Uiso 0.567(10) 1 calc R U P A 2
H02H H 0.796641 0.967943 0.567895 0.048 Uiso 0.567(10) 1 calc R U P A 2
H02I H 0.693984 0.988849 0.553005 0.048 Uiso 0.567(10) 1 calc R U P A 2
H31 H 0.369(3) 0.682(3) 0.104(2) 0.015(8) Uiso 1 1 d . . . . .
H32 H 0.403(3) 0.783(3) 0.225(3) 0.035(11) Uiso 1 1 d . . . . .
H33 H 0.436(4) 0.727(4) 0.345(3) 0.040(12) Uiso 1 1 d . . . . .
H34 H 0.453(3) 0.573(3) 0.333(2) 0.021(9) Uiso 1 1 d . . . . .
H35 H 0.432(3) 0.486(3) 0.213(2) 0.023(9) Uiso 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 0.0181 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Tb1 C41 75.67(7) . . ?
N1 Tb1 C38 103.11(8) . . ?
N1 Tb1 C42 104.18(8) . . ?
N1 Tb1 C32 99.84(8) . . ?
N1 Tb1 C31 117.93(8) . . ?
N1 Tb1 C40 59.02(7) . . ?
N1 Tb1 C30 150.72(8) . . ?
N1 Tb1 C37 119.19(8) . . ?
N1 Tb1 C35 162.70(8) . . ?
C38 Tb1 C41 59.88(8) . . ?
C38 Tb1 C42 50.81(8) . . ?
C42 Tb1 C41 28.54(8) . . ?
C32 Tb1 C41 139.51(8) . . ?
C32 Tb1 C38 153.89(9) . . ?
C32 Tb1 C42 133.76(9) . . ?
C32 Tb1 C40 154.84(8) . . ?
C32 Tb1 C30 59.09(9) . . ?
C32 Tb1 C37 138.91(9) . . ?
C32 Tb1 C35 68.39(9) . . ?
C31 Tb1 C41 112.70(8) . . ?
C31 Tb1 C38 135.46(9) . . ?
C31 Tb1 C42 100.07(8) . . ?
C31 Tb1 C32 33.81(9) . . ?
C31 Tb1 C40 140.89(8) . . ?
C31 Tb1 C30 33.54(9) . . ?
C31 Tb1 C37 109.21(9) . . ?
C31 Tb1 C35 59.28(9) . . ?
C40 Tb1 C41 29.47(8) . . ?
C40 Tb1 C38 51.26(8) . . ?
C40 Tb1 C42 51.23(8) . . ?
C30 Tb1 C41 106.35(9) . . ?
C30 Tb1 C38 102.81(9) . . ?
C30 Tb1 C42 82.14(8) . . ?
C30 Tb1 C40 133.35(8) . . ?
C30 Tb1 C37 79.90(9) . . ?
C30 Tb1 C35 32.67(9) . . ?
C37 Tb1 C41 51.18(8) . . ?
C37 Tb1 C38 28.87(9) . . ?
C37 Tb1 C42 28.74(8) . . ?
C37 Tb1 C40 60.18(8) . . ?
C34 Tb1 N1 130.07(9) . . ?
C34 Tb1 C41 149.35(9) . . ?
C34 Tb1 C38 94.28(9) . . ?
C34 Tb1 C42 122.53(9) . . ?
C34 Tb1 C32 61.04(9) . . ?
C34 Tb1 C31 72.91(9) . . ?
C34 Tb1 C40 142.25(9) . . ?
C34 Tb1 C30 60.69(9) . . ?
C34 Tb1 C37 98.19(9) . . ?
C34 Tb1 C35 33.41(9) . . ?
C34 Tb1 C33 34.63(9) . . ?
C35 Tb1 C41 121.58(8) . . ?
C35 Tb1 C38 86.35(9) . . ?
C35 Tb1 C42 93.04(8) . . ?
C35 Tb1 C40 135.25(8) . . ?
C35 Tb1 C37 75.76(8) . . ?
C33 Tb1 N1 104.01(9) . . ?
C33 Tb1 C41 173.18(9) . . ?
C33 Tb1 C38 126.37(9) . . ?
C33 Tb1 C42 151.26(9) . . ?
C33 Tb1 C32 33.67(9) . . ?
C33 Tb1 C31 61.23(9) . . ?
C33 Tb1 C40 155.33(9) . . ?
C33 Tb1 C30 70.50(9) . . ?
C33 Tb1 C37 132.34(9) . . ?
C33 Tb1 C35 59.07(9) . . ?
N3 Tb2 C6 58.96(7) . . ?
N3 Tb2 C10 104.85(8) . . ?
N3 Tb2 C9 118.83(8) . . ?
N3 Tb2 C11 76.17(7) . . ?
N3 Tb2 C8 101.89(8) . . ?
N3 Tb2 C31 162.08(8) . . ?
N3 Tb2 C30 152.57(8) . . ?
N3 Tb2 C34 100.76(8) . . ?
N3 Tb2 C35 119.60(8) . . ?
C6 Tb2 C10 51.27(8) . . ?
C6 Tb2 C9 59.97(8) . . ?
C6 Tb2 C11 29.32(8) . . ?
C6 Tb2 C8 50.82(8) . . ?
C10 Tb2 C11 28.76(8) . . ?
C10 Tb2 C8 50.67(8) . . ?
C9 Tb2 C10 28.97(8) . . ?
C9 Tb2 C11 51.34(8) . . ?
C9 Tb2 C8 28.52(9) . . ?
C11 Tb2 C8 59.55(8) . . ?
C32 Tb2 N3 128.75(8) . . ?
C32 Tb2 C6 137.48(9) . . ?
C32 Tb2 C10 91.64(9) . . ?
C32 Tb2 C9 98.94(9) . . ?
C32 Tb2 C11 108.23(9) . . ?
C32 Tb2 C8 124.86(9) . . ?
C32 Tb2 C31 33.68(9) . . ?
C32 Tb2 C30 60.71(9) . . ?
C32 Tb2 C34 61.11(9) . . ?
C32 Tb2 C35 72.97(9) . . ?
C32 Tb2 C33 34.77(10) . . ?
C31 Tb2 C6 133.34(8) . . ?
C31 Tb2 C10 82.98(9) . . ?
C31 Tb2 C9 75.68(8) . . ?
C31 Tb2 C11 109.86(8) . . ?
C31 Tb2 C8 95.53(9) . . ?
C30 Tb2 C6 135.80(8) . . ?
C30 Tb2 C10 100.10(9) . . ?
C30 Tb2 C9 79.45(9) . . ?
C30 Tb2 C11 128.58(9) . . ?
C30 Tb2 C8 85.20(9) . . ?
C30 Tb2 C31 32.65(9) . . ?
C34 Tb2 C6 157.79(8) . . ?
C34 Tb2 C10 150.86(9) . . ?
C34 Tb2 C9 138.34(8) . . ?
C34 Tb2 C11 163.96(9) . . ?
C34 Tb2 C8 135.92(9) . . ?
C34 Tb2 C31 68.63(9) . . ?
C34 Tb2 C30 58.92(9) . . ?
C35 Tb2 C6 145.89(9) . . ?
C35 Tb2 C10 132.97(9) . . ?
C35 Tb2 C9 108.39(9) . . ?
C35 Tb2 C11 159.70(9) . . ?
C35 Tb2 C8 102.52(9) . . ?
C35 Tb2 C31 59.45(9) . . ?
C35 Tb2 C30 33.52(9) . . ?
C35 Tb2 C34 33.66(9) . . ?
C33 Tb2 N3 103.52(8) . . ?
C33 Tb2 C6 151.40(8) . . ?
C33 Tb2 C10 124.35(9) . . ?
C33 Tb2 C9 133.08(9) . . ?
C33 Tb2 C11 131.07(9) . . ?
C33 Tb2 C8 154.32(9) . . ?
C33 Tb2 C31 59.48(9) . . ?
C33 Tb2 C30 70.47(9) . . ?
C33 Tb2 C34 33.66(9) . . ?
C33 Tb2 C35 61.17(9) . . ?
C5 N3 Tb2 128.37(17) . . ?
C5 N3 C22 125.1(2) . . ?
C22 N3 Tb2 106.55(15) . . ?
C5 N4 H4 122.0 . . ?
C5 N4 C6 115.9(2) . . ?
C6 N4 H4 122.0 . . ?
C49 N2 H2 122.3 . . ?
C49 N2 C40 115.4(2) . . ?
C40 N2 H2 122.3 . . ?
C49 N1 Tb1 127.75(17) . . ?
C49 N1 C54 125.7(2) . . ?
C54 N1 Tb1 106.54(16) . . ?
N3 C5 C2 128.4(2) . . ?
N4 C5 N3 120.1(2) . . ?
N4 C5 C2 111.5(2) . . ?
N4 C6 Tb2 116.50(17) . . ?
N4 C6 C11 119.7(2) . . ?
N4 C6 C7 119.4(2) . . ?
C11 C6 Tb2 76.58(15) . . ?
C11 C6 C7 120.8(2) . . ?
C7 C6 Tb2 77.71(15) . . ?
N2 C49 N1 120.8(2) . . ?
N2 C49 C50 111.1(2) . . ?
N1 C49 C50 128.0(2) . . ?
Tb2 C10 H10 120.0 . . ?
C9 C10 Tb2 75.25(16) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 Tb2 76.18(16) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
Tb2 C9 H9 117.8 . . ?
C10 C9 Tb2 75.78(16) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 Tb2 77.11(16) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C21 121.1(3) . . ?
C6 C11 Tb2 74.10(15) . . ?
C6 C11 C15 118.6(2) . . ?
C10 C11 Tb2 75.06(16) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C15 122.9(3) . . ?
C15 C11 Tb2 120.51(18) . . ?
C42 C41 Tb1 75.23(15) . . ?
C42 C41 C40 118.5(2) . . ?
C42 C41 C46 122.6(3) . . ?
C40 C41 Tb1 73.95(14) . . ?
C40 C41 C46 118.9(2) . . ?
C46 C41 Tb1 122.11(17) . . ?
Tb1 C38 H38 119.7 . . ?
C39 C38 Tb1 77.10(15) . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C37 C38 Tb1 74.52(15) . . ?
C37 C38 H38 119.6 . . ?
Tb1 C42 H42 121.1 . . ?
C41 C42 Tb1 76.22(15) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 Tb1 74.50(15) . . ?
C37 C42 C41 121.4(3) . . ?
C37 C42 H42 119.3 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 C19 119.6(2) . . ?
C22 C21 C19 121.4(2) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C27 119.9(2) . . ?
C22 C23 C27 121.4(2) . . ?
C6 C7 Tb2 73.08(15) . . ?
C6 C7 C12 118.9(2) . . ?
C8 C7 Tb2 75.28(16) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 122.9(3) . . ?
C12 C7 Tb2 121.97(18) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C4 C2 C5 107.3(2) . . ?
C1 C2 C5 117.6(2) . . ?
C1 C2 C4 107.8(2) . . ?
C1 C2 C3 107.9(2) . . ?
C3 C2 C5 108.4(2) . . ?
C3 C2 C4 107.5(2) . . ?
Tb2 C8 H8 121.2 . . ?
C9 C8 Tb2 74.37(16) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 Tb2 76.42(16) . . ?
C7 C8 H8 119.1 . . ?
C38 C39 Tb1 74.36(16) . . ?
C38 C39 C40 119.0(3) . . ?
C38 C39 C43 122.8(3) . . ?
C40 C39 Tb1 73.33(15) . . ?
C40 C39 C43 118.2(2) . . ?
C43 C39 Tb1 123.24(17) . . ?
Tb1 C32 H32 115(3) . . ?
Tb2 C32 Tb1 110.92(11) . . ?
Tb2 C32 H32 134(3) . . ?
C31 C32 Tb1 69.67(15) . . ?
C31 C32 Tb2 79.94(16) . . ?
C31 C32 H32 116(3) . . ?
C33 C32 Tb1 69.63(15) . . ?
C33 C32 Tb2 74.04(16) . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 H32 122(3) . . ?
C21 C22 N3 119.4(2) . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 N3 120.4(2) . . ?
C11 C15 H15 107.5 . . ?
C11 C15 C16 109.9(2) . . ?
C11 C15 C17 113.5(2) . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C17 C15 C16 110.6(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C27 H27 107.1 . . ?
C23 C27 C28 112.5(2) . . ?
C23 C27 C29 113.0(2) . . ?
C28 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C29 C27 C28 109.6(3) . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C18 112.4(2) . . ?
C21 C19 C20 113.8(2) . . ?
C18 C19 H19 107.3 . . ?
C18 C19 C20 108.5(2) . . ?
C20 C19 H19 107.3 . . ?
Tb1 C31 Tb2 108.04(10) . . ?
Tb1 C31 H31 139(2) . . ?
Tb2 C31 H31 113(2) . . ?
C32 C31 Tb1 76.52(16) . . ?
C32 C31 Tb2 66.38(15) . . ?
C32 C31 H31 117(2) . . ?
C30 C31 Tb1 76.75(17) . . ?
C30 C31 Tb2 72.51(16) . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 119(2) . . ?
N2 C40 Tb1 116.94(16) . . ?
N2 C40 C41 119.5(2) . . ?
N2 C40 C39 120.4(3) . . ?
C41 C40 Tb1 76.58(14) . . ?
C39 C40 Tb1 77.54(15) . . ?
C39 C40 C41 120.1(2) . . ?
C39 C43 H43 107.5 . . ?
C39 C43 C44 113.9(3) . . ?
C39 C43 C45 109.7(2) . . ?
C44 C43 H43 107.5 . . ?
C44 C43 C45 110.4(3) . . ?
C45 C43 H43 107.5 . . ?
C51 C50 C49 108.2(2) . . ?
C51 C50 C52 108.0(3) . . ?
C52 C50 C49 106.8(2) . . ?
C53 C50 C49 117.2(2) . . ?
C53 C50 C51 107.3(3) . . ?
C53 C50 C52 109.0(2) . . ?
Tb1 C30 Tb2 106.17(10) . . ?
C31 C30 Tb1 69.71(16) . . ?
C31 C30 Tb2 74.84(15) . . ?
C31 C30 C36 120.1(3) . . ?
C31 C30 C35 119.7(2) . . ?
C36 C30 Tb1 127.41(19) . . ?
C36 C30 Tb2 126.4(2) . . ?
C35 C30 Tb1 75.68(17) . . ?
C35 C30 Tb2 69.50(16) . . ?
C35 C30 C36 120.1(3) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C41 C46 H46 107.6 . . ?
C41 C46 C47 113.3(3) . . ?
C41 C46 C48 109.4(2) . . ?
C47 C46 H46 107.6 . . ?
C47 C46 C48 111.1(3) . . ?
C48 C46 H46 107.6 . . ?
Tb1 C37 H37 117.5 . . ?
C38 C37 Tb1 76.61(15) . . ?
C38 C37 H37 120.0 . . ?
C42 C37 Tb1 76.77(15) . . ?
C42 C37 C38 120.1(3) . . ?
C42 C37 H37 120.0 . . ?
C54 C59 C63 122.0(4) . . ?
C54 C59 C0 119.9(3) . . ?
C58 C59 C54 119.2(3) . . ?
C58 C59 C63 117.7(4) . . ?
C58 C59 C0 119.4(3) . . ?
C59 C54 N1 119.3(3) . . ?
C55 C54 N1 121.0(3) . . ?
C55 C54 C59 119.2(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Tb1 C34 Tb2 110.17(11) . . ?
Tb1 C34 H34 131(2) . . ?
Tb2 C34 H34 119(2) . . ?
C35 C34 Tb1 80.06(16) . . ?
C35 C34 Tb2 69.53(16) . . ?
C35 C34 H34 115(2) . . ?
C33 C34 Tb1 73.84(16) . . ?
C33 C34 Tb2 69.06(16) . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 H34 124(2) . . ?
C55 C60 H60 107.8 . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C55 112.4(3) . . ?
C61 C60 C62 109.1(3) . . ?
C62 C60 H60 107.8 . . ?
C62 C60 C55 111.8(3) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H69A C69 H69B 108.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.1(3) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
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 . . ?
C54 C55 C60 121.6(2) . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 C60 118.6(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Tb1 C35 H35 119(3) . . ?
Tb2 C35 Tb1 107.53(10) . . ?
Tb2 C35 H35 133(3) . . ?
C30 C35 Tb1 71.65(16) . . ?
C30 C35 Tb2 76.99(17) . . ?
C30 C35 C34 120.0(2) . . ?
C30 C35 H35 120(2) . . ?
C34 C35 Tb1 66.53(15) . . ?
C34 C35 Tb2 76.81(16) . . ?
C34 C35 H35 118(2) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C12 H12 107.4 . . ?
C7 C12 C14 114.5(3) . . ?
C7 C12 C13 109.2(3) . . ?
C14 C12 H12 107.4 . . ?
C14 C12 C13 110.6(3) . . ?
C13 C12 H12 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 . . ?
C59 C58 H58 119.5 . . ?
C57 C58 C59 121.1(3) . . ?
C57 C58 H58 119.5 . . ?
C69 C68 H68A 108.6 . . ?
C69 C68 H68B 108.6 . . ?
C69 C68 C67 114.6(3) . . ?
H68A C68 H68B 107.6 . . ?
C67 C68 H68A 108.6 . . ?
C67 C68 H68B 108.6 . . ?
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 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Tb1 C33 H33 124(3) . . ?
Tb2 C33 Tb1 112.86(11) . . ?
Tb2 C33 H33 123(3) . . ?
C32 C33 Tb1 76.70(16) . . ?
C32 C33 Tb2 71.18(16) . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33 120(3) . . ?
C34 C33 Tb1 71.53(15) . . ?
C34 C33 Tb2 77.28(17) . . ?
C34 C33 H33 119(3) . . ?
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 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C66 C67 C68 113.3(3) . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C73 C74 C75 112.4(4) . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C59 C63 H63 107.2 . . ?
C64 C63 C59 107.6(7) . . ?
C64 C63 H63 107.2 . . ?
C65 C63 C59 118.4(6) . . ?
C65 C63 H63 107.2 . . ?
C65 C63 C64 108.7(6) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C74 C73 C72 113.3(4) . . ?
H73A C73 H73B 107.7 . . ?
C72 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
C71 C72 C73 110.5(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C59 C0 H0 108.3 . . ?
C59 C0 C2A 109.0(6) . . ?
C59 C0 C02B 113.3(6) . . ?
C2A C0 H0 108.3 . . ?
C2A C0 C02B 109.6(5) . . ?
C02B C0 H0 108.3 . . ?
C0 C2A H2AA 109.5 . . ?
C0 C2A H2AB 109.5 . . ?
C0 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C0 C02B H02G 109.5 . . ?
C0 C02B H02H 109.5 . . ?
C0 C02B H02I 109.5 . . ?
H02G C02B H02H 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 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 N1 2.469(2) . ?
Tb1 C41 2.833(3) . ?
Tb1 C38 2.818(3) . ?
Tb1 C42 2.821(2) . ?
Tb1 C32 2.561(3) . ?
Tb1 C31 2.470(3) . ?
Tb1 C40 2.799(2) . ?
Tb1 C30 2.563(3) . ?
Tb1 C37 2.792(3) . ?
Tb1 C34 2.436(3) . ?
Tb1 C35 2.616(3) . ?
Tb1 C33 2.467(3) . ?
Tb2 N3 2.463(2) . ?
Tb2 C6 2.798(3) . ?
Tb2 C10 2.815(3) . ?
Tb2 C9 2.808(3) . ?
Tb2 C11 2.829(3) . ?
Tb2 C8 2.843(3) . ?
Tb2 C32 2.422(3) . ?
Tb2 C31 2.603(3) . ?
Tb2 C30 2.572(3) . ?
Tb2 C34 2.569(3) . ?
Tb2 C35 2.472(3) . ?
Tb2 C33 2.460(3) . ?
N3 C5 1.360(3) . ?
N3 C22 1.424(3) . ?
N4 H4 0.8800 . ?
N4 C5 1.315(4) . ?
N4 C6 1.388(3) . ?
N2 H2 0.8800 . ?
N2 C49 1.315(4) . ?
N2 C40 1.387(3) . ?
N1 C49 1.364(4) . ?
N1 C54 1.425(3) . ?
C5 C2 1.556(4) . ?
C6 C11 1.425(4) . ?
C6 C7 1.427(4) . ?
C49 C50 1.557(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.407(4) . ?
C10 C11 1.402(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.397(4) . ?
C26 C25 1.382(4) . ?
C11 C15 1.520(4) . ?
C41 C42 1.394(4) . ?
C41 C40 1.433(4) . ?
C41 C46 1.515(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(4) . ?
C38 C37 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.393(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.540(4) . ?
C21 C22 1.412(4) . ?
C21 C19 1.523(4) . ?
C23 C24 1.393(4) . ?
C23 C22 1.417(4) . ?
C23 C27 1.524(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.512(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.535(4) . ?
C2 C3 1.537(4) . ?
C8 H8 0.9500 . ?
C39 C40 1.422(4) . ?
C39 C43 1.519(4) . ?
C32 C31 1.466(4) . ?
C32 C33 1.459(4) . ?
C32 H32 0.94(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.538(4) . ?
C15 C17 1.524(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.533(4) . ?
C27 C29 1.527(4) . ?
C19 H19 1.0000 . ?
C19 C18 1.525(4) . ?
C19 C20 1.526(4) . ?
C31 C30 1.455(4) . ?
C31 H31 0.93(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.531(4) . ?
C43 C45 1.538(4) . ?
C50 C51 1.540(4) . ?
C50 C52 1.543(4) . ?
C50 C53 1.535(4) . ?
C30 C36 1.513(4) . ?
C30 C35 1.457(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C46 H46 1.0000 . ?
C46 C47 1.525(4) . ?
C46 C48 1.540(4) . ?
C37 H37 0.9500 . ?
C59 C54 1.417(4) . ?
C59 C58 1.395(4) . ?
C59 C63 1.577(9) . ?
C59 C0 1.508(7) . ?
C54 C55 1.410(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34 C35 1.463(4) . ?
C34 C33 1.460(4) . ?
C34 H34 0.94(4) . ?
C60 H60 1.0000 . ?
C60 C55 1.537(4) . ?
C60 C61 1.531(4) . ?
C60 C62 1.534(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.515(4) . ?
C69 C70 1.524(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C55 C56 1.380(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C35 H35 0.90(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C14 1.527(4) . ?
C12 C13 1.535(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.381(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.527(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C57 H57 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C33 H33 0.97(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.513(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C74 1.514(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.505(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.509(7) . ?
C63 H63 1.0000 . ?
C63 C64 1.551(11) . ?
C63 C65 1.515(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.543(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C0 H0 1.0000 . ?
C0 C2A 1.528(10) . ?
C0 C02B 1.539(9) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02B H02I 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 N1 C49 N2 -0.8(4) . . . . ?
Tb1 N1 C49 C50 177.0(2) . . . . ?
Tb1 N1 C54 C59 81.3(3) . . . . ?
Tb1 N1 C54 C55 -91.1(3) . . . . ?
Tb1 C41 C42 C37 -61.9(2) . . . . ?
Tb1 C41 C40 N2 -113.6(2) . . . . ?
Tb1 C41 C40 C39 66.8(2) . . . . ?
Tb1 C41 C46 C47 -73.7(3) . . . . ?
Tb1 C41 C46 C48 161.8(2) . . . . ?
Tb1 C38 C39 C40 -60.3(2) . . . . ?
Tb1 C38 C39 C43 119.8(2) . . . . ?
Tb1 C38 C37 C42 65.8(2) . . . . ?
Tb1 C42 C37 C38 -65.7(2) . . . . ?
Tb1 C39 C40 N2 114.1(2) . . . . ?
Tb1 C39 C40 C41 -66.3(2) . . . . ?
Tb1 C39 C43 C44 77.0(3) . . . . ?
Tb1 C39 C43 C45 -158.7(2) . . . . ?
Tb1 C32 C31 Tb2 116.90(8) . . . . ?
Tb1 C32 C31 C30 65.9(2) . . . . ?
Tb1 C32 C33 Tb2 -120.15(8) . . . . ?
Tb1 C32 C33 C34 -58.6(2) . . . . ?
Tb1 C31 C30 Tb2 114.07(8) . . . . ?
Tb1 C31 C30 C36 -122.3(3) . . . . ?
Tb1 C31 C30 C35 59.0(2) . . . . ?
Tb1 C30 C35 Tb2 113.73(8) . . . . ?
Tb1 C30 C35 C34 47.5(2) . . . . ?
Tb1 C34 C35 Tb2 -116.04(8) . . . . ?
Tb1 C34 C35 C30 -49.7(2) . . . . ?
Tb1 C34 C33 Tb2 119.68(8) . . . . ?
Tb1 C34 C33 C32 61.1(2) . . . . ?
Tb2 N3 C5 N4 0.4(4) . . . . ?
Tb2 N3 C5 C2 -179.08(19) . . . . ?
Tb2 N3 C22 C21 -78.7(2) . . . . ?
Tb2 N3 C22 C23 95.2(2) . . . . ?
Tb2 C6 C11 C10 62.7(2) . . . . ?
Tb2 C6 C11 C15 -116.5(2) . . . . ?
Tb2 C6 C7 C8 -62.3(2) . . . . ?
Tb2 C6 C7 C12 117.7(2) . . . . ?
Tb2 C10 C9 C8 65.8(2) . . . . ?
Tb2 C10 C11 C6 -62.2(2) . . . . ?
Tb2 C10 C11 C15 117.0(3) . . . . ?
Tb2 C9 C8 C7 62.6(3) . . . . ?
Tb2 C11 C15 C16 -158.26(18) . . . . ?
Tb2 C11 C15 C17 77.3(3) . . . . ?
Tb2 C7 C8 C9 -61.6(3) . . . . ?
Tb2 C7 C12 C14 -73.2(3) . . . . ?
Tb2 C7 C12 C13 162.2(2) . . . . ?
Tb2 C32 C31 Tb1 -116.90(8) . . . . ?
Tb2 C32 C31 C30 -51.0(2) . . . . ?
Tb2 C32 C33 Tb1 120.15(8) . . . . ?
Tb2 C32 C33 C34 61.6(2) . . . . ?
Tb2 C31 C30 Tb1 -114.07(8) . . . . ?
Tb2 C31 C30 C36 123.6(3) . . . . ?
Tb2 C31 C30 C35 -55.1(2) . . . . ?
Tb2 C30 C35 Tb1 -113.73(8) . . . . ?
Tb2 C30 C35 C34 -66.2(2) . . . . ?
Tb2 C34 C35 Tb1 116.04(8) . . . . ?
Tb2 C34 C35 C30 66.3(2) . . . . ?
Tb2 C34 C33 Tb1 -119.68(9) . . . . ?
Tb2 C34 C33 C32 -58.6(2) . . . . ?
N3 C5 C2 C4 -127.6(3) . . . . ?
N3 C5 C2 C1 -6.0(4) . . . . ?
N3 C5 C2 C3 116.6(3) . . . . ?
N4 C5 C2 C4 52.9(3) . . . . ?
N4 C5 C2 C1 174.4(2) . . . . ?
N4 C5 C2 C3 -62.9(3) . . . . ?
N4 C6 C11 Tb2 113.1(2) . . . . ?
N4 C6 C11 C10 175.7(2) . . . . ?
N4 C6 C11 C15 -3.4(4) . . . . ?
N4 C6 C7 Tb2 -113.7(2) . . . . ?
N4 C6 C7 C8 -176.0(2) . . . . ?
N4 C6 C7 C12 4.0(4) . . . . ?
N2 C49 C50 C51 -50.3(3) . . . . ?
N2 C49 C50 C52 65.8(3) . . . . ?
N2 C49 C50 C53 -171.6(3) . . . . ?
N1 C49 C50 C51 131.7(3) . . . . ?
N1 C49 C50 C52 -112.2(3) . . . . ?
N1 C49 C50 C53 10.4(4) . . . . ?
N1 C54 C55 C60 -10.8(4) . . . . ?
N1 C54 C55 C56 169.4(3) . . . . ?
C5 N3 C22 C21 102.3(3) . . . . ?
C5 N3 C22 C23 -83.8(3) . . . . ?
C5 N4 C6 Tb2 -4.6(3) . . . . ?
C5 N4 C6 C11 -93.8(3) . . . . ?
C5 N4 C6 C7 85.9(3) . . . . ?
C6 N4 C5 N3 3.1(4) . . . . ?
C6 N4 C5 C2 -177.3(2) . . . . ?
C6 C11 C15 C16 -70.6(3) . . . . ?
C6 C11 C15 C17 165.0(3) . . . . ?
C6 C7 C8 Tb2 61.2(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C12 C14 -160.5(3) . . . . ?
C6 C7 C12 C13 74.9(3) . . . . ?
C49 N2 C40 Tb1 2.3(3) . . . . ?
C49 N2 C40 C41 91.6(3) . . . . ?
C49 N2 C40 C39 -88.7(3) . . . . ?
C49 N1 C54 C59 -98.6(3) . . . . ?
C49 N1 C54 C55 89.0(3) . . . . ?
C10 C9 C8 Tb2 -65.1(2) . . . . ?
C10 C9 C8 C7 -2.5(4) . . . . ?
C10 C11 C15 C16 110.3(3) . . . . ?
C10 C11 C15 C17 -14.1(4) . . . . ?
C9 C10 C11 Tb2 63.1(2) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C9 C10 C11 C15 -179.9(3) . . . . ?
C26 C21 C22 N3 177.0(2) . . . . ?
C26 C21 C22 C23 3.1(4) . . . . ?
C26 C21 C19 C18 87.8(3) . . . . ?
C26 C21 C19 C20 -35.9(4) . . . . ?
C11 C6 C7 Tb2 66.0(2) . . . . ?
C11 C6 C7 C8 3.7(4) . . . . ?
C11 C6 C7 C12 -176.3(2) . . . . ?
C11 C10 C9 Tb2 -63.6(2) . . . . ?
C11 C10 C9 C8 2.2(4) . . . . ?
C41 C42 C37 Tb1 62.7(2) . . . . ?
C41 C42 C37 C38 -3.0(4) . . . . ?
C38 C39 C40 Tb1 60.8(2) . . . . ?
C38 C39 C40 N2 174.9(2) . . . . ?
C38 C39 C40 C41 -5.4(4) . . . . ?
C38 C39 C43 C44 -15.2(4) . . . . ?
C38 C39 C43 C45 109.1(3) . . . . ?
C42 C41 C40 Tb1 -62.7(2) . . . . ?
C42 C41 C40 N2 -176.3(2) . . . . ?
C42 C41 C40 C39 4.0(4) . . . . ?
C42 C41 C46 C47 18.9(4) . . . . ?
C42 C41 C46 C48 -105.7(3) . . . . ?
C21 C26 C25 C24 0.3(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C7 C6 C11 Tb2 -66.6(2) . . . . ?
C7 C6 C11 C10 -3.9(4) . . . . ?
C7 C6 C11 C15 176.9(2) . . . . ?
C24 C23 C22 N3 -175.2(2) . . . . ?
C24 C23 C22 C21 -1.3(4) . . . . ?
C24 C23 C27 C28 -35.4(4) . . . . ?
C24 C23 C27 C29 89.4(3) . . . . ?
C8 C7 C12 C14 19.5(4) . . . . ?
C8 C7 C12 C13 -105.2(3) . . . . ?
C39 C38 C37 Tb1 -64.3(2) . . . . ?
C39 C38 C37 C42 1.5(4) . . . . ?
C32 C31 C30 Tb1 -65.7(2) . . . . ?
C32 C31 C30 Tb2 48.3(2) . . . . ?
C32 C31 C30 C36 172.0(3) . . . . ?
C32 C31 C30 C35 -6.7(4) . . . . ?
C22 N3 C5 N4 179.2(2) . . . . ?
C22 N3 C5 C2 -0.3(4) . . . . ?
C22 C21 C19 C18 -91.9(3) . . . . ?
C22 C21 C19 C20 144.4(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C27 C28 141.5(3) . . . . ?
C22 C23 C27 C29 -93.7(3) . . . . ?
C27 C23 C24 C25 176.0(3) . . . . ?
C27 C23 C22 N3 7.8(4) . . . . ?
C27 C23 C22 C21 -178.3(2) . . . . ?
C19 C21 C22 N3 -3.3(4) . . . . ?
C19 C21 C22 C23 -177.2(2) . . . . ?
C31 C32 C33 Tb1 51.4(2) . . . . ?
C31 C32 C33 Tb2 -68.8(2) . . . . ?
C31 C32 C33 C34 -7.2(4) . . . . ?
C31 C30 C35 Tb1 -56.1(2) . . . . ?
C31 C30 C35 Tb2 57.6(2) . . . . ?
C31 C30 C35 C34 -8.6(4) . . . . ?
C40 N2 C49 N1 -1.2(4) . . . . ?
C40 N2 C49 C50 -179.3(2) . . . . ?
C40 C41 C42 Tb1 62.1(2) . . . . ?
C40 C41 C42 C37 0.2(4) . . . . ?
C40 C41 C46 C47 -162.1(3) . . . . ?
C40 C41 C46 C48 73.3(3) . . . . ?
C40 C39 C43 C44 164.8(3) . . . . ?
C40 C39 C43 C45 -70.8(3) . . . . ?
C43 C39 C40 Tb1 -119.3(2) . . . . ?
C43 C39 C40 N2 -5.2(4) . . . . ?
C43 C39 C40 C41 174.5(2) . . . . ?
C36 C30 C35 Tb1 125.2(3) . . . . ?
C36 C30 C35 Tb2 -121.0(3) . . . . ?
C36 C30 C35 C34 172.7(3) . . . . ?
C25 C26 C21 C22 -2.6(4) . . . . ?
C25 C26 C21 C19 177.7(3) . . . . ?
C46 C41 C42 Tb1 -118.9(2) . . . . ?
C46 C41 C42 C37 179.2(2) . . . . ?
C46 C41 C40 Tb1 118.2(2) . . . . ?
C46 C41 C40 N2 4.6(4) . . . . ?
C46 C41 C40 C39 -175.0(2) . . . . ?
C37 C38 C39 Tb1 63.0(2) . . . . ?
C37 C38 C39 C40 2.7(4) . . . . ?
C37 C38 C39 C43 -177.3(2) . . . . ?
C59 C54 C55 C60 176.7(3) . . . . ?
C59 C54 C55 C56 -3.0(4) . . . . ?
C59 C58 C57 C56 -1.0(5) . . . . ?
C54 N1 C49 N2 179.1(3) . . . . ?
C54 N1 C49 C50 -3.1(4) . . . . ?
C54 C59 C58 C57 0.4(5) . . . . ?
C54 C59 C63 C64 89.2(6) . . . . ?
C54 C59 C63 C65 -147.2(6) . . . . ?
C54 C59 C0 C2A -115.0(6) . . . . ?
C54 C59 C0 C02B 122.6(5) . . . . ?
C54 C55 C56 C57 2.4(5) . . . . ?
C60 C55 C56 C57 -177.3(3) . . . . ?
C69 C68 C67 C66 69.3(4) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C61 C60 C55 C54 -127.9(3) . . . . ?
C61 C60 C55 C56 51.9(4) . . . . ?
C35 C34 C33 Tb1 -68.9(2) . . . . ?
C35 C34 C33 Tb2 50.8(2) . . . . ?
C35 C34 C33 C32 -7.8(4) . . . . ?
C12 C7 C8 Tb2 -118.8(3) . . . . ?
C12 C7 C8 C9 179.6(3) . . . . ?
C58 C59 C54 N1 -170.9(3) . . . . ?
C58 C59 C54 C55 1.6(4) . . . . ?
C58 C59 C63 C64 -102.8(6) . . . . ?
C58 C59 C63 C65 20.8(10) . . . . ?
C58 C59 C0 C2A 78.9(7) . . . . ?
C58 C59 C0 C02B -43.5(8) . . . . ?
C33 C32 C31 Tb1 -51.4(2) . . . . ?
C33 C32 C31 Tb2 65.5(2) . . . . ?
C33 C32 C31 C30 14.5(4) . . . . ?
C33 C34 C35 Tb1 65.4(2) . . . . ?
C33 C34 C35 Tb2 -50.6(2) . . . . ?
C33 C34 C35 C30 15.7(4) . . . . ?
C62 C60 C55 C54 108.9(3) . . . . ?
C62 C60 C55 C56 -71.3(4) . . . . ?
C70 C69 C68 C67 179.3(3) . . . . ?
C75 C74 C73 C72 -175.7(4) . . . . ?
C74 C73 C72 C71 177.1(4) . . . . ?
C63 C59 C54 N1 -3.0(6) . . . . ?
C63 C59 C54 C55 169.5(5) . . . . ?
C63 C59 C58 C57 -168.0(5) . . . . ?
C0 C59 C54 N1 22.9(6) . . . . ?
C0 C59 C54 C55 -164.5(5) . . . . ?
C0 C59 C58 C57 166.6(5) . . . . ?
