#------------------------------------------------------------------------------
#$Date: 2026-06-24 01:19:06 +0200 (Wed 24 de Jun de 2026) $
#$Revision: 306629 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721158.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_7721158
loop_
_publ_author_name
'Trifonov, Alexander A.'
'Félix, Gautier'
'Lyubov, Dmitry'
'Kallio, Max'
'Vieru, Veacheslav'
'Zakaria, Hamza'
'Vologzhanina, Anna V.'
'Aysin, Rinat R.'
'Larionova, Joulia'
'Guari, Yannick'
_publ_section_title
;
 Stepwise C−H bond activations and assembly of binuclear Ln3+
 species coordinated by hexaanionic anti-η5:η5-dibenzopentalene-bridged
 bis(carbazolyl) framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01110A
_journal_year                    2026
_chemical_formula_moiety         'C88 H92 N2 O4 Tb2, 4(C7 H8)'
_chemical_formula_sum            'C116 H124 N2 O4 Tb2'
_chemical_formula_weight         1928.00
_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
_audit_creation_date             2025-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2026-02-16 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.15(3)
_cell_angle_beta                 96.57(3)
_cell_angle_gamma                106.22(3)
_cell_formula_units_Z            2
_cell_length_a                   13.439(3)
_cell_length_b                   15.940(3)
_cell_length_c                   23.457(5)
_cell_measurement_reflns_used    1084
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.41
_cell_volume                     4636(2)
_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)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rayonix CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7517
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            97366
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.809
_diffrn_reflns_theta_max         31.125
_diffrn_reflns_theta_min         1.524
_diffrn_source                   'Belok beamline of NRC "Kurchatov Institute"'
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         24618
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+7.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18708
_reflns_number_total             24618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01110a2.cif
_cod_data_source_block           at2024-77
_cod_original_cell_volume        4635.9(18)
_cod_database_code               7721158
_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   0.884
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.02
 C57-C60 \\sim C57-C60A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C83) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C24S) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uiso(C59A) = Uiso(C59) = Uiso(C60A) = Uiso(C60) = Uiso(C58A) = Uiso(C58)
Uanis(C25M) = Uanis(C26S) = Uanis(C91) = Uanis(C31S) = Uanis(C90) = Uanis(C89)
= Uanis(C30S) = Uanis(C25S) = Uanis(C29S) = Uanis(C24S) = Uanis(C28S) =
Uanis(C27S) = Uanis(C22S) = Uanis(C23S)
4. Others
 Fixed Sof: C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) H59A(0.5)
 H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C22S(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C23S(0.5) C91(0.5) H91(0.5) C90(0.5) H90(0.5) C89(0.5)
 H89(0.5) C25S(0.5) H25S(0.5) C24S(0.5) H24S(0.5) C59A(0.5) H59D(0.5) H59E(0.5)
 H59F(0.5) C60A(0.5) H60D(0.5) H60E(0.5) H60F(0.5) C58A(0.5) H58D(0.5)
 H58E(0.5) H58F(0.5) C25M(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26S(0.5)
 C31S(0.5) H31S(0.5) C30S(0.5) H30S(0.5) C29S(0.5) H29S(0.5) C28S(0.5)
 H28S(0.5) C27S(0.5) H27S(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42),
  C47(H47), C49(H49), C52(H52), C54(H54), C69(H69), C70(H70), C71(H71),
 C72(H72), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S), C91(H91),
  C90(H90), C89(H89), C25S(H25S), C24S(H24S), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S), C7S(H7S), C17S(H17S), C18S(H18S), C19S(H19S), C20S(H20S), C21S(H21S),
  C31S(H31S), C30S(H30S), C29S(H29S), C28S(H28S), C27S(H27S)
5.c Fitted hexagon refined as free rotating group:
 C23S(C91,C90,C89,C25S,C24S), C26S(C31S,C30S,C29S,C28S,C27S)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C8S(H8SA,H8SB,H8SC), C22S(H22A,H22B,H22C), C1S(H1SA,H1SB,
 H1SC), C15S(H15D,H15E,H15F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F),
 C58A(H58D,H58E,H58F), C25M(H25A,H25B,H25C)
;
_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 0.54247(2) 0.62969(2) 0.84106(2) 0.01820(4) Uani 1 1 d . . . . .
O1 O 0.68845(15) 0.70493(14) 0.80151(10) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.45475(17) 0.72128(16) 0.80896(11) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.3699(2) 0.68859(18) 0.76187(12) 0.0198(5) Uani 1 1 d . . . . .
Tb2 Tb 0.44750(2) 0.36738(2) 0.65722(2) 0.01879(4) Uani 1 1 d . . . . .
O2 O 0.44433(16) 0.63527(14) 0.91937(9) 0.0251(4) Uani 1 1 d . . . . .
N2 N 0.53289(17) 0.27528(15) 0.69069(11) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.3241(2) 0.59757(18) 0.73104(13) 0.0207(5) Uani 1 1 d . . . . .
O3 O 0.29962(15) 0.29303(14) 0.69547(10) 0.0256(4) Uani 1 1 d . . . . .
C3 C 0.2366(2) 0.57667(19) 0.68652(13) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.203716 0.515463 0.665022 0.027 Uiso 1 1 calc R U . . .
O4 O 0.55116(16) 0.36065(15) 0.58126(9) 0.0268(4) Uani 1 1 d . . . . .
C4 C 0.1949(2) 0.6436(2) 0.67219(13) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.2424(2) 0.7331(2) 0.70362(13) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.214901 0.778443 0.694411 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3304(2) 0.75702(19) 0.74867(13) 0.0214(5) Uani 1 1 d . . . . .
C7 C 0.3948(2) 0.83902(19) 0.79126(13) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.3963(2) 0.92915(19) 0.80472(13) 0.0243(6) Uani 1 1 d . . . . .
H8 H 0.349631 0.947640 0.780206 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4651(2) 0.99184(19) 0.85353(14) 0.0251(6) Uani 1 1 d . . . . .
C10 C 0.5347(2) 0.96330(19) 0.88887(13) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.581607 1.006115 0.922432 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5373(2) 0.87425(19) 0.87632(13) 0.0231(6) Uani 1 1 d . . . . .
C12 C 0.4667(2) 0.81231(19) 0.82668(13) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.0973(2) 0.6206(2) 0.62417(14) 0.0266(6) Uani 1 1 d . . . . .
C14 C 0.0096(3) 0.6445(4) 0.65175(19) 0.0583(13) Uani 1 1 d . . . . .
H14A H -0.007250 0.610778 0.681702 0.087 Uiso 1 1 calc R U . . .
H14B H -0.053035 0.628706 0.620935 0.087 Uiso 1 1 calc R U . . .
H14C H 0.032104 0.709420 0.670534 0.087 Uiso 1 1 calc R U . . .
C15 C 0.0566(4) 0.5225(3) 0.5911(2) 0.0743(16) Uani 1 1 d . U . . .
H15A H 0.111594 0.505739 0.571724 0.111 Uiso 1 1 calc R U . . .
H15B H -0.005472 0.512273 0.561046 0.111 Uiso 1 1 calc R U . . .
H15C H 0.037066 0.485414 0.618985 0.111 Uiso 1 1 calc R U . . .
C16 C 0.1219(3) 0.6751(4) 0.5789(2) 0.0726(17) Uani 1 1 d . . . . .
H16A H 0.144236 0.739659 0.598803 0.109 Uiso 1 1 calc R U . . .
H16B H 0.058795 0.660111 0.548620 0.109 Uiso 1 1 calc R U . . .
H16C H 0.178709 0.660704 0.560188 0.109 Uiso 1 1 calc R U . . .
C17 C 0.4661(2) 1.0903(2) 0.87147(15) 0.0286(6) Uani 1 1 d . . . . .
C18 C 0.3952(3) 1.1125(2) 0.82496(18) 0.0427(9) Uani 1 1 d . . . . .
H18A H 0.419720 1.102592 0.787064 0.064 Uiso 1 1 calc R U . . .
H18B H 0.398011 1.175871 0.838025 0.064 Uiso 1 1 calc R U . . .
H18C H 0.322501 1.073412 0.819963 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4290(3) 1.1079(3) 0.93042(18) 0.0435(9) Uani 1 1 d . . . . .
H19A H 0.357709 1.066831 0.926609 0.065 Uiso 1 1 calc R U . . .
H19B H 0.428487 1.170534 0.941635 0.065 Uiso 1 1 calc R U . . .
H19C H 0.477023 1.097625 0.961025 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5781(3) 1.1535(2) 0.87741(19) 0.0411(8) Uani 1 1 d . . . . .
H20A H 0.624488 1.146165 0.910126 0.062 Uiso 1 1 calc R U . . .
H20B H 0.577453 1.216206 0.885523 0.062 Uiso 1 1 calc R U . . .
H20C H 0.603991 1.138568 0.840393 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6053(2) 0.84041(19) 0.91028(13) 0.0250(6) Uani 1 1 d . . . . .
C22 C 0.6557(2) 0.8016(2) 0.93363(13) 0.0247(6) Uani 1 1 d . . . . .
C23 C 0.7123(2) 0.7477(2) 0.95728(14) 0.0255(6) Uani 1 1 d . . . . .
C24 C 0.6843(2) 0.6560(2) 0.92506(14) 0.0248(6) Uani 1 1 d . . . . .
C25 C 0.7418(2) 0.6064(2) 0.94847(14) 0.0257(6) Uani 1 1 d . . . . .
H25 H 0.726920 0.544534 0.928843 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8200(2) 0.6434(2) 0.99935(14) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.857645 0.607017 1.013109 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8432(2) 0.7331(2) 1.02996(14) 0.0300(6) Uani 1 1 d . . . . .
H27 H 0.895466 0.757909 1.065036 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7895(2) 0.7862(2) 1.00895(14) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.804762 0.847821 1.029260 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3762(2) 0.53344(18) 0.74824(12) 0.0200(5) Uani 1 1 d . . . . .
C30 C 0.3573(2) 0.48660(18) 0.79321(13) 0.0215(5) Uani 1 1 d . . . . .
C31 C 0.2734(2) 0.4716(2) 0.82512(13) 0.0257(6) Uani 1 1 d . . . . .
H31 H 0.216668 0.494625 0.817284 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2742(2) 0.4239(2) 0.86734(14) 0.0295(6) Uani 1 1 d . . . . .
H32 H 0.217101 0.413711 0.888118 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3582(2) 0.3892(2) 0.88087(14) 0.0296(6) Uani 1 1 d . . . . .
H33 H 0.356949 0.357147 0.910765 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4411(2) 0.4018(2) 0.85101(13) 0.0256(6) Uani 1 1 d . . . . .
H34 H 0.497233 0.378696 0.860152 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4421(2) 0.44974(18) 0.80637(12) 0.0207(5) Uani 1 1 d . . . . .
C36 C 0.5143(2) 0.47215(18) 0.76716(13) 0.0206(5) Uani 1 1 d . . . . .
C37 C 0.6118(2) 0.46334(18) 0.75081(12) 0.0203(5) Uani 1 1 d . . . . .
C38 C 0.6306(2) 0.51119(18) 0.70608(13) 0.0213(5) Uani 1 1 d . . . . .
C39 C 0.7146(2) 0.5272(2) 0.67438(14) 0.0265(6) Uani 1 1 d . . . . .
H39 H 0.772107 0.505141 0.682350 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7125(2) 0.5747(2) 0.63207(15) 0.0301(6) Uani 1 1 d . . . . .
H40 H 0.769668 0.585694 0.611376 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6277(2) 0.6080(2) 0.61823(15) 0.0300(6) Uani 1 1 d . . . . .
H41 H 0.628364 0.639844 0.588209 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5449(2) 0.5946(2) 0.64789(14) 0.0262(6) Uani 1 1 d . . . . .
H42 H 0.488055 0.616810 0.638551 0.031 Uiso 1 1 calc R U . . .
C43 C 0.5449(2) 0.54727(18) 0.69257(12) 0.0207(5) Uani 1 1 d . . . . .
C44 C 0.4726(2) 0.52367(18) 0.73170(12) 0.0198(5) Uani 1 1 d . . . . .
C45 C 0.6192(2) 0.30868(19) 0.73711(12) 0.0205(5) Uani 1 1 d . . . . .
C46 C 0.6652(2) 0.39992(19) 0.76748(12) 0.0210(5) Uani 1 1 d . . . . .
C47 C 0.7557(2) 0.42175(19) 0.80963(13) 0.0219(5) Uani 1 1 d . . . . .
H47 H 0.788571 0.483074 0.830906 0.026 Uiso 1 1 calc R U . . .
C48 C 0.8012(2) 0.3555(2) 0.82212(13) 0.0230(6) Uani 1 1 d . . . . .
C49 C 0.7526(2) 0.26554(19) 0.79153(13) 0.0235(6) Uani 1 1 d . . . . .
H49 H 0.781658 0.220533 0.799774 0.028 Uiso 1 1 calc R U . . .
C50 C 0.6611(2) 0.24095(19) 0.74869(13) 0.0209(5) Uani 1 1 d . . . . .
C51 C 0.5961(2) 0.15855(19) 0.70619(13) 0.0217(5) Uani 1 1 d . . . . .
C52 C 0.5958(2) 0.06886(19) 0.69179(13) 0.0245(6) Uani 1 1 d . . . . .
H52 H 0.644253 0.050552 0.715208 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5250(2) 0.00606(19) 0.64335(14) 0.0256(6) Uani 1 1 d . . . . .
C54 C 0.4543(2) 0.03454(19) 0.60887(13) 0.0248(6) Uani 1 1 d . . . . .
H54 H 0.407261 -0.008026 0.575288 0.030 Uiso 1 1 calc R U . . .
C55 C 0.4511(2) 0.12333(19) 0.62238(13) 0.0227(5) Uani 1 1 d . . . . .
C56 C 0.5222(2) 0.18496(18) 0.67210(12) 0.0206(5) Uani 1 1 d . . . . .
C57 C 0.9009(2) 0.3829(2) 0.86951(14) 0.0281(6) Uani 1 1 d D . . . .
C58 C 0.8773(6) 0.4082(6) 0.9294(3) 0.0428(7) Uiso 0.5 1 d D . P A 1
H58A H 0.846631 0.457620 0.932051 0.064 Uiso 0.5 1 calc R U P A 1
H58B H 0.942520 0.427944 0.958893 0.064 Uiso 0.5 1 calc R U P A 1
H58C H 0.827100 0.355952 0.937171 0.064 Uiso 0.5 1 calc R U P A 1
C59 C 0.9666(6) 0.4805(5) 0.8825(4) 0.0428(7) Uiso 0.5 1 d D . P A 2
H59A H 0.984978 0.494803 0.845688 0.064 Uiso 0.5 1 calc R U P A 2
H59B H 1.031171 0.491345 0.910833 0.064 Uiso 0.5 1 calc R U P A 2
H59C H 0.926305 0.518998 0.899575 0.064 Uiso 0.5 1 calc R U P A 2
C60 C 0.9551(7) 0.3105(6) 0.8639(4) 0.0428(7) Uiso 0.5 1 d D . P A 1
H60A H 0.916084 0.261206 0.879420 0.064 Uiso 0.5 1 calc R U P A 1
H60B H 1.027319 0.336593 0.886564 0.064 Uiso 0.5 1 calc R U P A 1
H60C H 0.956976 0.287095 0.822027 0.064 Uiso 0.5 1 calc R U P A 1
C61 C 0.5235(3) -0.0923(2) 0.62476(16) 0.0322(7) Uani 1 1 d . . . . .
C62 C 0.5933(4) -0.1154(3) 0.6711(2) 0.0607(14) Uani 1 1 d . . . . .
H62A H 0.666799 -0.078969 0.674733 0.091 Uiso 1 1 calc R U . . .
H62B H 0.586948 -0.179667 0.658790 0.091 Uiso 1 1 calc R U . . .
H62C H 0.570904 -0.102506 0.709404 0.091 Uiso 1 1 calc R U . . .
C63 C 0.5604(3) -0.1094(3) 0.56565(19) 0.0462(9) Uani 1 1 d . . . . .
H63A H 0.513128 -0.097640 0.535411 0.069 Uiso 1 1 calc R U . . .
H63B H 0.559543 -0.172333 0.553759 0.069 Uiso 1 1 calc R U . . .
H63C H 0.632238 -0.069105 0.569711 0.069 Uiso 1 1 calc R U . . .
C64 C 0.4115(3) -0.1551(2) 0.6188(2) 0.0503(10) Uani 1 1 d . . . . .
H64A H 0.386497 -0.141541 0.656256 0.076 Uiso 1 1 calc R U . . .
H64B H 0.411369 -0.218032 0.609234 0.076 Uiso 1 1 calc R U . . .
H64C H 0.364714 -0.146047 0.586990 0.076 Uiso 1 1 calc R U . . .
C65 C 0.3832(2) 0.15757(19) 0.58819(14) 0.0255(6) Uani 1 1 d . . . . .
C66 C 0.3336(2) 0.1955(2) 0.56398(13) 0.0264(6) Uani 1 1 d . . . . .
C67 C 0.2794(2) 0.2500(2) 0.53924(14) 0.0261(6) Uani 1 1 d . . . . .
C68 C 0.3095(2) 0.3423(2) 0.57131(14) 0.0264(6) Uani 1 1 d . . . . .
C69 C 0.2554(2) 0.3932(2) 0.54710(14) 0.0260(6) Uani 1 1 d . . . . .
H69 H 0.272140 0.455409 0.566413 0.031 Uiso 1 1 calc R U . . .
C70 C 0.1778(2) 0.3574(2) 0.49585(14) 0.0281(6) Uani 1 1 d . . . . .
H70 H 0.142372 0.394933 0.481599 0.034 Uiso 1 1 calc R U . . .
C71 C 0.1523(2) 0.2673(2) 0.46569(14) 0.0314(7) Uani 1 1 d . . . . .
H71 H 0.100274 0.243134 0.430476 0.038 Uiso 1 1 calc R U . . .
C72 C 0.2031(2) 0.2127(2) 0.48729(14) 0.0298(6) Uani 1 1 d . . . . .
H72 H 0.186377 0.150848 0.467130 0.036 Uiso 1 1 calc R U . . .
C73 C 0.6862(2) 0.7778(2) 0.77356(15) 0.0308(7) Uani 1 1 d . . . . .
H73A H 0.689696 0.832998 0.803603 0.037 Uiso 1 1 calc R U . . .
H73B H 0.620663 0.760266 0.743816 0.037 Uiso 1 1 calc R U . . .
C74 C 0.7810(3) 0.7942(2) 0.74430(17) 0.0362(7) Uani 1 1 d . . . . .
H74A H 0.811304 0.859264 0.746571 0.043 Uiso 1 1 calc R U . . .
H74B H 0.761999 0.760013 0.702081 0.043 Uiso 1 1 calc R U . . .
C75 C 0.8581(3) 0.7615(3) 0.77843(19) 0.0435(9) Uani 1 1 d . . . . .
H75A H 0.888259 0.723606 0.750862 0.052 Uiso 1 1 calc R U . . .
H75B H 0.916405 0.813374 0.804080 0.052 Uiso 1 1 calc R U . . .
C76 C 0.7972(2) 0.7074(3) 0.81535(17) 0.0368(8) Uani 1 1 d . . . . .
H76A H 0.802261 0.645323 0.806045 0.044 Uiso 1 1 calc R U . . .
H76B H 0.825898 0.735751 0.858055 0.044 Uiso 1 1 calc R U . . .
C77 C 0.4680(3) 0.6176(2) 0.97653(14) 0.0319(7) Uani 1 1 d . . . . .
H77A H 0.524413 0.669614 1.003449 0.038 Uiso 1 1 calc R U . . .
H77B H 0.491290 0.563247 0.972232 0.038 Uiso 1 1 calc R U . . .
C78 C 0.3667(3) 0.6028(3) 1.00040(16) 0.0380(8) Uani 1 1 d . . . . .
H78A H 0.381035 0.630215 1.043669 0.046 Uiso 1 1 calc R U . . .
H78B H 0.328875 0.537429 0.992755 0.046 Uiso 1 1 calc R U . . .
C79 C 0.3021(3) 0.6483(3) 0.96757(18) 0.0402(8) Uani 1 1 d . . . . .
H79A H 0.233143 0.604559 0.946447 0.048 Uiso 1 1 calc R U . . .
H79B H 0.289778 0.698676 0.995545 0.048 Uiso 1 1 calc R U . . .
C80 C 0.3670(2) 0.6832(2) 0.92408(15) 0.0311(7) Uani 1 1 d . . . . .
H80A H 0.321707 0.670933 0.884969 0.037 Uiso 1 1 calc R U . . .
H80B H 0.402356 0.749129 0.938718 0.037 Uiso 1 1 calc R U . . .
C81 C 0.3007(2) 0.2222(2) 0.72576(15) 0.0306(6) Uani 1 1 d . . . . .
H81A H 0.362197 0.243166 0.758613 0.037 Uiso 1 1 calc R U . . .
H81B H 0.304480 0.167687 0.697782 0.037 Uiso 1 1 calc R U . . .
C82 C 0.1987(3) 0.2014(2) 0.74958(17) 0.0378(8) Uani 1 1 d . . . . .
H82A H 0.167087 0.135511 0.743921 0.045 Uiso 1 1 calc R U . . .
H82B H 0.210919 0.231666 0.792332 0.045 Uiso 1 1 calc R U . . .
C83 C 0.1292(3) 0.2375(4) 0.7140(3) 0.0662(14) Uani 1 1 d . U . . .
H83A H 0.071223 0.187060 0.686929 0.079 Uiso 1 1 calc R U . . .
H83B H 0.097909 0.275586 0.740722 0.079 Uiso 1 1 calc R U . . .
C84 C 0.1916(3) 0.2907(3) 0.6801(2) 0.0489(10) Uani 1 1 d . . . . .
H84A H 0.165247 0.263311 0.637087 0.059 Uiso 1 1 calc R U . . .
H84B H 0.186773 0.352835 0.689461 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5313(3) 0.3787(2) 0.52373(14) 0.0329(7) Uani 1 1 d . . . . .
H85A H 0.507379 0.432690 0.527218 0.039 Uiso 1 1 calc R U . . .
H85B H 0.476543 0.326539 0.495863 0.039 Uiso 1 1 calc R U . . .
C86 C 0.6350(3) 0.3948(3) 0.50243(17) 0.0403(8) Uani 1 1 d . . . . .
H86A H 0.672212 0.460350 0.510463 0.048 Uiso 1 1 calc R U . . .
H86B H 0.623811 0.367498 0.459279 0.048 Uiso 1 1 calc R U . . .
C87 C 0.6980(3) 0.3502(3) 0.53695(19) 0.0444(9) Uani 1 1 d . . . . .
H87A H 0.712748 0.300364 0.509794 0.053 Uiso 1 1 calc R U . . .
H87B H 0.765812 0.394602 0.559249 0.053 Uiso 1 1 calc R U . . .
C88 C 0.6302(3) 0.3143(2) 0.57898(16) 0.0329(7) Uani 1 1 d . . . . .
H88A H 0.596322 0.248226 0.564184 0.039 Uiso 1 1 calc R U . . .
H88B H 0.673120 0.327296 0.618882 0.039 Uiso 1 1 calc R U . . .
C8S C 0.0872(4) 0.6850(4) 0.8257(2) 0.0680(14) Uani 1 1 d . . . . .
H8SA H 0.088139 0.718682 0.795171 0.102 Uiso 1 1 calc R U . . .
H8SB H 0.014936 0.647006 0.823611 0.102 Uiso 1 1 calc R U . . .
H8SC H 0.132785 0.646843 0.819026 0.102 Uiso 1 1 calc R U . . .
C9S C 0.1264(3) 0.7499(3) 0.88559(18) 0.0426(9) Uani 1 1 d . . . . .
C10S C 0.2257(3) 0.8159(3) 0.8989(2) 0.0493(11) Uani 1 1 d . . . . .
H10S H 0.267705 0.820392 0.869103 0.059 Uiso 1 1 calc R U . . .
C11S C 0.2633(3) 0.8739(3) 0.9542(2) 0.0536(11) Uani 1 1 d . . . . .
H11S H 0.331628 0.916985 0.962749 0.064 Uiso 1 1 calc R U . . .
C12S C 0.2027(3) 0.8698(3) 0.9972(2) 0.0566(11) Uani 1 1 d . . . . .
H12S H 0.228571 0.910305 1.035434 0.068 Uiso 1 1 calc R U . . .
C13S C 0.1038(3) 0.8067(3) 0.9849(2) 0.0488(10) Uani 1 1 d . . . . .
H13S H 0.061749 0.804424 1.014809 0.059 Uiso 1 1 calc R U . . .
C14S C 0.0654(3) 0.7473(3) 0.92990(19) 0.0426(9) Uani 1 1 d . . . . .
H14S H -0.002855 0.704221 0.922024 0.051 Uiso 1 1 calc R U . . .
C22S C 0.0212(7) 1.0218(6) 0.5635(4) 0.0559(7) Uani 0.5 1 d . . P B 1
H22A H -0.000163 0.973635 0.526676 0.084 Uiso 0.5 1 calc R U P B 1
H22B H 0.078402 1.072541 0.559142 0.084 Uiso 0.5 1 calc R U P B 1
H22C H -0.039092 1.042358 0.571993 0.084 Uiso 0.5 1 calc R U P B 1
C23S C 0.0588(5) 0.9865(5) 0.6139(3) 0.0559(7) Uani 0.5 1 d G . P B 1
C91 C -0.0104(4) 0.9549(5) 0.6500(3) 0.0559(7) Uani 0.5 1 d G . P B 1
H91 H -0.082133 0.952524 0.641506 0.067 Uiso 0.5 1 calc R U P B 1
C90 C 0.0252(5) 0.9267(5) 0.6984(3) 0.0559(7) Uani 0.5 1 d G . P B 1
H90 H -0.022090 0.905160 0.723058 0.067 Uiso 0.5 1 calc R U P B 1
C89 C 0.1302(5) 0.9302(5) 0.7108(3) 0.0559(7) Uani 0.5 1 d G . P B 1
H89 H 0.154543 0.910955 0.743926 0.067 Uiso 0.5 1 calc R U P B 1
C25S C 0.1994(4) 0.9618(5) 0.6748(3) 0.0559(7) Uani 0.5 1 d G . P B 1
H25S H 0.271136 0.964114 0.683240 0.067 Uiso 0.5 1 calc R U P B 1
C24S C 0.1638(4) 0.9899(5) 0.6263(3) 0.0559(7) Uani 0.5 1 d G U P B 1
H24S H 0.211095 1.011479 0.601687 0.067 Uiso 0.5 1 calc R U P B 1
C1S C 0.9331(5) 0.3499(4) 0.6774(2) 0.0729(16) Uani 1 1 d . . . . .
H1SA H 0.899169 0.395955 0.673614 0.109 Uiso 1 1 calc R U . . .
H1SB H 1.009422 0.375698 0.680759 0.109 Uiso 1 1 calc R U . . .
H1SC H 0.918257 0.329225 0.712972 0.109 Uiso 1 1 calc R U . . .
C2S C 0.8907(3) 0.2713(3) 0.62364(19) 0.0444(9) Uani 1 1 d . . . . .
C3S C 0.7961(4) 0.2066(3) 0.6201(2) 0.0560(12) Uani 1 1 d . . . . .
H3S H 0.759797 0.211541 0.652501 0.067 Uiso 1 1 calc R U . . .
C4S C 0.7534(3) 0.1359(3) 0.5716(3) 0.0641(14) Uani 1 1 d . . . . .
H4S H 0.687589 0.092520 0.570236 0.077 Uiso 1 1 calc R U . . .
C5S C 0.8055(3) 0.1269(3) 0.5242(2) 0.0600(12) Uani 1 1 d . . . . .
H5S H 0.775502 0.077794 0.490041 0.072 Uiso 1 1 calc R U . . .
C6S C 0.9013(3) 0.1898(3) 0.52692(19) 0.0454(9) Uani 1 1 d . . . . .
H6S H 0.937948 0.184013 0.494736 0.054 Uiso 1 1 calc R U . . .
C7S C 0.9435(3) 0.2608(3) 0.57629(18) 0.0402(8) Uani 1 1 d . . . . .
H7S H 1.010032 0.303505 0.578151 0.048 Uiso 1 1 calc R U . . .
C15S C -0.2044(4) 1.0426(3) 0.8289(2) 0.0621(13) Uani 1 1 d . . . . .
H15D H -0.216030 1.092151 0.857202 0.093 Uiso 1 1 calc R U . . .
H15E H -0.266934 0.989147 0.819864 0.093 Uiso 1 1 calc R U . . .
H15F H -0.191671 1.060792 0.792284 0.093 Uiso 1 1 calc R U . . .
C16S C -0.1123(4) 1.0213(3) 0.8548(2) 0.0561(12) Uani 1 1 d . . . . .
C17S C -0.0155(4) 1.0511(3) 0.8342(2) 0.0643(13) Uani 1 1 d . . . . .
H17S H -0.009632 1.086766 0.806303 0.077 Uiso 1 1 calc R U . . .
C18S C 0.0683(4) 1.0270(4) 0.8558(3) 0.0714(14) Uani 1 1 d . . . . .
H18S H 0.132546 1.044853 0.841710 0.086 Uiso 1 1 calc R U . . .
C19S C 0.0615(4) 0.9763(4) 0.8983(3) 0.0816(19) Uani 1 1 d . . . . .
H19S H 0.120181 0.959344 0.912513 0.098 Uiso 1 1 calc R U . . .
C20S C -0.0309(4) 0.9518(4) 0.9190(3) 0.0673(14) Uani 1 1 d . . . . .
H20S H -0.035628 0.920561 0.949395 0.081 Uiso 1 1 calc R U . . .
C21S C -0.1182(4) 0.9730(3) 0.8951(2) 0.0565(11) Uani 1 1 d . . . . .
H21S H -0.183293 0.952476 0.907904 0.068 Uiso 1 1 calc R U . . .
C59A C 0.9826(6) 0.4677(5) 0.8582(4) 0.0428(7) Uiso 0.5 1 d D . P A 1
H59D H 0.994242 0.453369 0.817226 0.064 Uiso 0.5 1 calc R U P A 1
H59E H 1.049494 0.483473 0.885638 0.064 Uiso 0.5 1 calc R U P A 1
H59F H 0.954696 0.518861 0.864532 0.064 Uiso 0.5 1 calc R U P A 1
C60A C 0.9717(7) 0.3266(6) 0.8525(4) 0.0428(7) Uiso 0.5 1 d D . P A 2
H60D H 0.934926 0.263166 0.849949 0.064 Uiso 0.5 1 calc R U P A 2
H60E H 1.036315 0.347805 0.882493 0.064 Uiso 0.5 1 calc R U P A 2
H60F H 0.989808 0.332431 0.813855 0.064 Uiso 0.5 1 calc R U P A 2
C58A C 0.8659(6) 0.3686(6) 0.9272(3) 0.0428(7) Uiso 0.5 1 d D . P A 2
H58D H 0.808802 0.394488 0.933718 0.064 Uiso 0.5 1 calc R U P A 2
H58E H 0.925603 0.398367 0.960247 0.064 Uiso 0.5 1 calc R U P A 2
H58F H 0.840852 0.303775 0.924647 0.064 Uiso 0.5 1 calc R U P A 2
C25M C -0.1225(7) 0.9892(6) 0.6542(4) 0.0559(7) Uani 0.5 1 d . . P C 2
H25A H -0.174052 0.928825 0.645283 0.084 Uiso 0.5 1 calc R U P C 2
H25B H -0.140349 1.020851 0.624848 0.084 Uiso 0.5 1 calc R U P C 2
H25C H -0.123709 1.023383 0.693917 0.084 Uiso 0.5 1 calc R U P C 2
C26S C -0.0244(4) 0.9818(5) 0.6521(3) 0.0559(7) Uani 0.5 1 d G . P C 2
C31S C 0.0212(5) 0.9391(5) 0.6886(3) 0.0559(7) Uani 0.5 1 d G . P C 2
H31S H -0.016753 0.912996 0.715660 0.067 Uiso 0.5 1 calc R U P C 2
C30S C 0.1223(5) 0.9345(5) 0.6856(3) 0.0559(7) Uani 0.5 1 d G . P C 2
H30S H 0.153486 0.905358 0.710557 0.067 Uiso 0.5 1 calc R U P C 2
C29S C 0.1779(4) 0.9727(5) 0.6460(3) 0.0559(7) Uani 0.5 1 d G . P C 2
H29S H 0.247004 0.969623 0.643926 0.067 Uiso 0.5 1 calc R U P C 2
C28S C 0.1323(5) 1.0154(4) 0.6094(3) 0.0559(7) Uani 0.5 1 d G . P C 2
H28S H 0.170284 1.041526 0.582398 0.067 Uiso 0.5 1 calc R U P C 2
C27S C 0.0312(5) 1.0200(4) 0.6125(3) 0.0559(7) Uani 0.5 1 d G . P C 2
H27S H 0.000044 1.049165 0.587501 0.067 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 '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 0.0051 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.5874 4.5779 '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
O1 Tb1 C22 74.54(8) . . ?
O1 Tb1 C24 81.29(9) . . ?
O1 Tb1 C29 108.63(8) . . ?
O1 Tb1 C30 134.45(8) . . ?
O1 Tb1 C35 124.06(8) . . ?
O1 Tb1 C36 93.17(9) . . ?
O1 Tb1 C44 85.08(8) . . ?
N1 Tb1 O1 87.39(8) . . ?
N1 Tb1 O2 85.27(8) . . ?
N1 Tb1 C22 81.29(9) . . ?
N1 Tb1 C24 133.08(9) . . ?
N1 Tb1 C29 68.08(8) . . ?
N1 Tb1 C30 87.05(8) . . ?
N1 Tb1 C35 116.81(8) . . ?
N1 Tb1 C36 116.61(8) . . ?
N1 Tb1 C44 85.40(8) . . ?
O2 Tb1 O1 147.25(8) . . ?
O2 Tb1 C22 72.82(8) . . ?
O2 Tb1 C24 80.68(9) . . ?
O2 Tb1 C29 98.05(8) . . ?
O2 Tb1 C30 76.98(9) . . ?
O2 Tb1 C35 87.42(9) . . ?
O2 Tb1 C36 118.59(9) . . ?
O2 Tb1 C44 125.92(8) . . ?
C24 Tb1 C22 51.79(9) . . ?
C24 Tb1 C29 158.10(9) . . ?
C24 Tb1 C30 131.69(9) . . ?
C24 Tb1 C35 107.04(9) . . ?
C24 Tb1 C36 109.40(9) . . ?
C24 Tb1 C44 137.92(9) . . ?
C29 Tb1 C22 148.80(8) . . ?
C29 Tb1 C30 29.66(8) . . ?
C30 Tb1 C22 148.34(8) . . ?
C35 Tb1 C22 152.41(8) . . ?
C35 Tb1 C29 51.12(8) . . ?
C35 Tb1 C30 30.64(8) . . ?
C36 Tb1 C22 158.26(8) . . ?
C36 Tb1 C29 51.92(8) . . ?
C36 Tb1 C30 50.59(9) . . ?
C36 Tb1 C35 31.17(9) . . ?
C36 Tb1 C44 31.93(8) . . ?
C44 Tb1 C22 156.04(9) . . ?
C44 Tb1 C29 30.58(8) . . ?
C44 Tb1 C30 49.42(9) . . ?
C44 Tb1 C35 51.31(9) . . ?
C73 O1 Tb1 122.16(17) . . ?
C76 O1 Tb1 127.53(19) . . ?
C76 O1 C73 108.0(2) . . ?
C1 N1 Tb1 122.47(18) . . ?
C12 N1 Tb1 133.78(18) . . ?
C12 N1 C1 103.7(2) . . ?
N1 C1 C2 125.0(2) . . ?
N1 C1 C6 112.8(2) . . ?
C2 C1 C6 122.2(2) . . ?
N2 Tb2 O3 87.27(8) . . ?
N2 Tb2 O4 84.37(8) . . ?
N2 Tb2 C36 84.97(8) . . ?
N2 Tb2 C37 68.17(8) . . ?
N2 Tb2 C38 87.88(8) . . ?
N2 Tb2 C43 117.63(8) . . ?
N2 Tb2 C44 116.32(8) . . ?
N2 Tb2 C66 81.68(9) . . ?
N2 Tb2 C68 133.23(10) . . ?
O3 Tb2 O4 147.58(8) . . ?
O3 Tb2 C36 84.60(9) . . ?
O3 Tb2 C37 108.77(8) . . ?
O3 Tb2 C38 134.28(8) . . ?
O3 Tb2 C43 123.04(8) . . ?
O3 Tb2 C44 92.12(8) . . ?
O3 Tb2 C66 74.35(8) . . ?
O3 Tb2 C68 81.97(9) . . ?
O4 Tb2 C36 125.57(8) . . ?
O4 Tb2 C37 97.01(8) . . ?
O4 Tb2 C38 76.70(9) . . ?
O4 Tb2 C43 88.30(9) . . ?
O4 Tb2 C44 119.61(9) . . ?
O4 Tb2 C66 73.47(8) . . ?
O4 Tb2 C68 81.20(9) . . ?
C36 Tb2 C37 30.80(8) . . ?
C36 Tb2 C38 49.68(9) . . ?
C36 Tb2 C43 51.61(9) . . ?
C36 Tb2 C66 155.49(9) . . ?
C37 Tb2 C38 29.84(8) . . ?
C37 Tb2 C66 149.26(8) . . ?
C38 Tb2 C66 149.16(9) . . ?
C43 Tb2 C37 51.48(8) . . ?
C43 Tb2 C38 30.80(8) . . ?
C43 Tb2 C66 152.44(9) . . ?
C44 Tb2 C36 31.92(8) . . ?
C44 Tb2 C37 52.07(8) . . ?
C44 Tb2 C38 50.71(8) . . ?
C44 Tb2 C43 31.31(9) . . ?
C44 Tb2 C66 157.40(8) . . ?
C68 Tb2 C36 138.31(9) . . ?
C68 Tb2 C37 157.65(9) . . ?
C68 Tb2 C38 130.59(10) . . ?
C68 Tb2 C43 106.17(10) . . ?
C68 Tb2 C44 109.48(10) . . ?
C68 Tb2 C66 51.58(10) . . ?
C77 O2 Tb1 128.13(18) . . ?
C77 O2 C80 106.6(2) . . ?
C80 O2 Tb1 123.04(18) . . ?
C45 N2 Tb2 122.23(18) . . ?
C56 N2 Tb2 133.54(18) . . ?
C56 N2 C45 104.1(2) . . ?
C1 C2 C29 116.3(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C29 126.6(3) . . ?
C81 O3 Tb2 122.61(17) . . ?
C84 O3 Tb2 127.3(2) . . ?
C84 O3 C81 108.2(2) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C85 O4 Tb2 127.79(18) . . ?
C85 O4 C88 106.8(2) . . ?
C88 O4 Tb2 123.62(18) . . ?
C3 C4 C13 122.4(3) . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 C13 118.5(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 105.2(2) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 135.8(3) . . ?
C8 C7 C6 135.3(3) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 C6 105.0(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 C17 122.4(3) . . ?
C10 C9 C17 118.8(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C21 125.5(3) . . ?
C12 C11 C21 116.9(3) . . ?
N1 C12 C7 113.1(2) . . ?
N1 C12 C11 125.8(2) . . ?
C11 C12 C7 121.0(3) . . ?
C14 C13 C4 109.8(3) . . ?
C14 C13 C16 107.7(4) . . ?
C15 C13 C4 113.5(3) . . ?
C15 C13 C14 107.9(4) . . ?
C15 C13 C16 107.5(4) . . ?
C16 C13 C4 110.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C9 112.0(3) . . ?
C18 C17 C20 107.0(3) . . ?
C19 C17 C9 109.4(3) . . ?
C19 C17 C18 109.1(3) . . ?
C19 C17 C20 109.7(3) . . ?
C20 C17 C9 109.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C11 171.6(3) . . ?
C21 C22 Tb1 90.4(2) . . ?
C21 C22 C23 174.8(3) . . ?
C23 C22 Tb1 84.43(18) . . ?
C24 C23 C22 115.9(3) . . ?
C28 C23 C22 120.6(3) . . ?
C28 C23 C24 123.6(3) . . ?
C23 C24 Tb1 107.90(19) . . ?
C25 C24 Tb1 137.7(2) . . ?
C25 C24 C23 114.4(3) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.1(3) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.1(3) . . ?
C27 C28 H28 120.4 . . ?
C2 C29 Tb1 108.04(17) . . ?
C30 C29 Tb1 75.97(15) . . ?
C30 C29 C2 128.1(3) . . ?
C30 C29 C44 105.8(2) . . ?
C44 C29 Tb1 70.45(14) . . ?
C44 C29 C2 124.6(3) . . ?
C29 C30 Tb1 74.37(15) . . ?
C29 C30 C35 110.4(2) . . ?
C31 C30 Tb1 120.38(19) . . ?
C31 C30 C29 131.4(3) . . ?
C31 C30 C35 118.2(3) . . ?
C35 C30 Tb1 71.53(14) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 Tb1 77.83(15) . . ?
C34 C35 Tb1 116.63(19) . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 C36 132.8(2) . . ?
C36 C35 Tb1 71.73(15) . . ?
C36 C35 C30 106.9(2) . . ?
Tb1 C36 Tb2 147.96(11) . . ?
C35 C36 Tb1 77.10(16) . . ?
C35 C36 Tb2 113.30(18) . . ?
C35 C36 C37 143.4(2) . . ?
C35 C36 C44 106.8(2) . . ?
C37 C36 Tb1 111.86(18) . . ?
C37 C36 Tb2 78.57(16) . . ?
C37 C36 C44 109.8(2) . . ?
C44 C36 Tb1 74.86(15) . . ?
C44 C36 Tb2 73.12(16) . . ?
C36 C37 Tb2 70.63(15) . . ?
C36 C37 C46 125.2(3) . . ?
C38 C37 Tb2 75.75(15) . . ?
C38 C37 C36 105.7(2) . . ?
C38 C37 C46 127.7(3) . . ?
C46 C37 Tb2 108.15(17) . . ?
C37 C38 Tb2 74.41(15) . . ?
C37 C38 C43 110.7(2) . . ?
C39 C38 Tb2 120.1(2) . . ?
C39 C38 C37 131.4(3) . . ?
C39 C38 C43 118.0(3) . . ?
C43 C38 Tb2 71.52(15) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(3) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(3) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 Tb2 77.68(15) . . ?
C42 C43 Tb2 116.05(19) . . ?
C42 C43 C38 120.6(3) . . ?
C42 C43 C44 132.9(2) . . ?
C44 C43 Tb2 71.89(15) . . ?
C44 C43 C38 106.5(2) . . ?
Tb2 C44 Tb1 148.16(11) . . ?
C29 C44 Tb1 78.97(16) . . ?
C29 C44 Tb2 113.39(18) . . ?
C29 C44 C36 110.0(2) . . ?
C29 C44 C43 142.7(3) . . ?
C36 C44 Tb1 73.21(15) . . ?
C36 C44 Tb2 74.96(15) . . ?
C43 C44 Tb1 111.90(17) . . ?
C43 C44 Tb2 76.80(16) . . ?
C43 C44 C36 107.3(2) . . ?
N2 C45 C46 125.0(2) . . ?
N2 C45 C50 112.5(2) . . ?
C46 C45 C50 122.4(2) . . ?
C45 C46 C37 116.3(2) . . ?
C47 C46 C37 126.7(3) . . ?
C47 C46 C45 117.1(2) . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.3(3) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C57 120.3(3) . . ?
C49 C48 C47 119.0(2) . . ?
C49 C48 C57 120.7(2) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C51 105.4(2) . . ?
C49 C50 C45 119.0(3) . . ?
C49 C50 C51 135.5(3) . . ?
C52 C51 C50 135.5(2) . . ?
C52 C51 C56 119.5(3) . . ?
C56 C51 C50 104.8(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 119.0(3) . . ?
C52 C53 C61 122.5(3) . . ?
C54 C53 C61 118.5(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(3) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 117.6(3) . . ?
C54 C55 C65 125.1(3) . . ?
C56 C55 C65 117.2(3) . . ?
N2 C56 C51 113.1(2) . . ?
N2 C56 C55 125.7(2) . . ?
C55 C56 C51 121.1(3) . . ?
C48 C57 C59A 107.7(4) . . ?
C58 C57 C48 110.8(4) . . ?
C58 C57 C60 111.9(5) . . ?
C58 C57 C59A 108.7(5) . . ?
C59 C57 C48 114.6(4) . . ?
C59 C57 C60A 107.3(5) . . ?
C59 C57 C58A 106.3(5) . . ?
C60 C57 C48 112.2(4) . . ?
C60 C57 C59A 105.4(5) . . ?
C60A C57 C48 111.4(4) . . ?
C60A C57 C58A 109.7(5) . . ?
C58A C57 C48 107.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.4 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C53 111.8(3) . . ?
C62 C61 C64 106.7(3) . . ?
C63 C61 C53 109.4(3) . . ?
C63 C61 C62 109.6(3) . . ?
C63 C61 C64 109.7(3) . . ?
C64 C61 C53 109.6(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C55 172.4(3) . . ?
C65 C66 Tb2 89.4(2) . . ?
C65 C66 C67 174.0(3) . . ?
C67 C66 Tb2 84.68(18) . . ?
C68 C67 C66 115.3(3) . . ?
C72 C67 C66 121.1(3) . . ?
C72 C67 C68 123.5(3) . . ?
C67 C68 Tb2 108.4(2) . . ?
C69 C68 Tb2 137.3(2) . . ?
C69 C68 C67 114.3(3) . . ?
C68 C69 H69 118.3 . . ?
C68 C69 C70 123.3(3) . . ?
C70 C69 H69 118.3 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.5(3) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 H72 120.5 . . ?
C71 C72 C67 119.1(3) . . ?
C71 C72 H72 120.5 . . ?
O1 C73 H73A 110.5 . . ?
O1 C73 H73B 110.5 . . ?
O1 C73 C74 105.9(3) . . ?
H73A C73 H73B 108.7 . . ?
C74 C73 H73A 110.5 . . ?
C74 C73 H73B 110.5 . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
C73 C74 C75 105.1(3) . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.7 . . ?
C75 C74 H74B 110.7 . . ?
C74 C75 H75A 110.4 . . ?
C74 C75 H75B 110.4 . . ?
H75A C75 H75B 108.6 . . ?
C76 C75 C74 106.4(3) . . ?
C76 C75 H75A 110.4 . . ?
C76 C75 H75B 110.4 . . ?
O1 C76 C75 107.4(3) . . ?
O1 C76 H76A 110.2 . . ?
O1 C76 H76B 110.2 . . ?
C75 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
O2 C77 H77A 110.6 . . ?
O2 C77 H77B 110.6 . . ?
O2 C77 C78 105.6(3) . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C77 C78 C79 105.4(3) . . ?
H78A C78 H78B 108.8 . . ?
C79 C78 H78A 110.7 . . ?
C79 C78 H78B 110.7 . . ?
C78 C79 H79A 110.6 . . ?
C78 C79 H79B 110.6 . . ?
H79A C79 H79B 108.8 . . ?
C80 C79 C78 105.5(3) . . ?
C80 C79 H79A 110.6 . . ?
C80 C79 H79B 110.6 . . ?
O2 C80 C79 105.9(3) . . ?
O2 C80 H80A 110.6 . . ?
O2 C80 H80B 110.6 . . ?
C79 C80 H80A 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
O3 C81 H81A 110.5 . . ?
O3 C81 H81B 110.5 . . ?
O3 C81 C82 106.1(3) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
C81 C82 H82A 110.9 . . ?
C81 C82 H82B 110.9 . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 C81 104.3(3) . . ?
C83 C82 H82A 110.9 . . ?
C83 C82 H82B 110.9 . . ?
C82 C83 H83A 109.9 . . ?
C82 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 C82 108.8(3) . . ?
C84 C83 H83A 109.9 . . ?
C84 C83 H83B 109.9 . . ?
O3 C84 C83 108.1(3) . . ?
O3 C84 H84A 110.1 . . ?
O3 C84 H84B 110.1 . . ?
C83 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
O4 C85 H85A 110.6 . . ?
O4 C85 H85B 110.6 . . ?
O4 C85 C86 105.6(3) . . ?
H85A C85 H85B 108.8 . . ?
C86 C85 H85A 110.6 . . ?
C86 C85 H85B 110.6 . . ?
C85 C86 H86A 110.6 . . ?
C85 C86 H86B 110.6 . . ?
C85 C86 C87 105.5(3) . . ?
H86A C86 H86B 108.8 . . ?
C87 C86 H86A 110.6 . . ?
C87 C86 H86B 110.6 . . ?
C86 C87 H87A 110.6 . . ?
C86 C87 H87B 110.6 . . ?
H87A C87 H87B 108.7 . . ?
C88 C87 C86 105.7(3) . . ?
C88 C87 H87A 110.6 . . ?
C88 C87 H87B 110.6 . . ?
O4 C88 C87 105.7(3) . . ?
O4 C88 H88A 110.6 . . ?
O4 C88 H88B 110.6 . . ?
C87 C88 H88A 110.6 . . ?
C87 C88 H88B 110.6 . . ?
H88A C88 H88B 108.7 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C9S C8S H8SA 109.5 . . ?
C9S C8S H8SB 109.5 . . ?
C9S C8S H8SC 109.5 . . ?
C10S C9S C8S 120.9(4) . . ?
C14S C9S C8S 121.3(4) . . ?
C14S C9S C10S 117.8(4) . . ?
C9S C10S H10S 119.4 . . ?
C11S C10S C9S 121.2(4) . . ?
C11S C10S H10S 119.4 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.1(4) . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C11S C12S C13S 119.9(5) . . ?
C13S C12S H12S 120.0 . . ?
C12S C13S H13S 119.6 . . ?
C14S C13S C12S 120.8(4) . . ?
C14S C13S H13S 119.6 . . ?
C9S C14S H14S 119.9 . . ?
C13S C14S C9S 120.2(4) . . ?
C13S C14S H14S 119.9 . . ?
H22A C22S H22B 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
C23S C22S H22A 109.5 . . ?
C23S C22S H22B 109.5 . . ?
C23S C22S H22C 109.5 . . ?
C91 C23S C22S 119.7(5) . . ?
C91 C23S C24S 120.0 . . ?
C24S C23S C22S 120.2(5) . . ?
C23S C91 H91 120.0 . . ?
C23S C91 C90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C25S C89 C90 120.0 . . ?
C25S C89 H89 120.0 . . ?
C89 C25S H25S 120.0 . . ?
C89 C25S C24S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C2S C1S 119.8(4) . . ?
C3S C2S C7S 117.8(4) . . ?
C7S C2S C1S 122.5(4) . . ?
C2S C3S H3S 119.1 . . ?
C4S C3S C2S 121.8(4) . . ?
C4S C3S H3S 119.1 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.1(4) . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.3 . . ?
C6S C5S C4S 119.4(5) . . ?
C6S C5S H5S 120.3 . . ?
C5S C6S H6S 120.1 . . ?
C7S C6S C5S 119.8(4) . . ?
C7S C6S H6S 120.1 . . ?
C2S C7S H7S 119.4 . . ?
C6S C7S C2S 121.2(4) . . ?
C6S C7S H7S 119.4 . . ?
H15D C15S H15E 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C16S C15S H15D 109.5 . . ?
C16S C15S H15E 109.5 . . ?
C16S C15S H15F 109.5 . . ?
C17S C16S C15S 118.3(5) . . ?
C21S C16S C15S 121.8(5) . . ?
C21S C16S C17S 119.9(5) . . ?
C16S C17S H17S 120.8 . . ?
C18S C17S C16S 118.3(5) . . ?
C18S C17S H17S 120.8 . . ?
C17S C18S H18S 119.3 . . ?
C17S C18S C19S 121.4(5) . . ?
C19S C18S H18S 119.3 . . ?
C18S C19S H19S 120.5 . . ?
C20S C19S C18S 119.0(5) . . ?
C20S C19S H19S 120.5 . . ?
C19S C20S H20S 120.2 . . ?
C19S C20S C21S 119.7(5) . . ?
C21S C20S H20S 120.2 . . ?
C16S C21S C20S 121.6(5) . . ?
C16S C21S H21S 119.2 . . ?
C20S C21S H21S 119.2 . . ?
C57 C59A H59D 109.4 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57 C60A H60D 109.5 . . ?
C57 C60A H60E 109.5 . . ?
C57 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
H25A C25M H25B 109.5 . . ?
H25A C25M H25C 109.5 . . ?
H25B C25M H25C 109.5 . . ?
C26S C25M H25A 109.5 . . ?
C26S C25M H25B 109.5 . . ?
C26S C25M H25C 109.5 . . ?
C25M C26S C31S 122.1(6) . . ?
C25M C26S C27S 117.9(6) . . ?
C31S C26S C27S 120.0 . . ?
C26S C31S H31S 120.0 . . ?
C26S C31S C30S 120.0 . . ?
C30S C31S H31S 120.0 . . ?
C31S C30S H30S 120.0 . . ?
C29S C30S C31S 120.0 . . ?
C29S C30S H30S 120.0 . . ?
C30S C29S H29S 120.0 . . ?
C28S C29S C30S 120.0 . . ?
C28S C29S H29S 120.0 . . ?
C29S C28S H28S 120.0 . . ?
C27S C28S C29S 120.0 . . ?
C27S C28S H28S 120.0 . . ?
C26S C27S H27S 120.0 . . ?
C28S C27S C26S 120.0 . . ?
C28S C27S H27S 120.0 . . ?
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 O1 2.391(2) . ?
Tb1 N1 2.304(2) . ?
Tb1 O2 2.382(2) . ?
Tb1 C22 2.991(3) . ?
Tb1 C24 2.458(3) . ?
Tb1 C29 2.767(3) . ?
Tb1 C30 2.787(3) . ?
Tb1 C35 2.704(3) . ?
Tb1 C36 2.634(3) . ?
Tb1 C44 2.656(3) . ?
O1 C73 1.455(4) . ?
O1 C76 1.449(3) . ?
N1 C1 1.389(3) . ?
N1 C12 1.380(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.413(4) . ?
Tb2 N2 2.304(2) . ?
Tb2 O3 2.387(2) . ?
Tb2 O4 2.387(2) . ?
Tb2 C36 2.658(3) . ?
Tb2 C37 2.762(3) . ?
Tb2 C38 2.779(3) . ?
Tb2 C43 2.698(3) . ?
Tb2 C44 2.634(3) . ?
Tb2 C66 3.001(3) . ?
Tb2 C68 2.460(3) . ?
O2 C77 1.446(4) . ?
O2 C80 1.453(3) . ?
N2 C45 1.391(3) . ?
N2 C56 1.374(3) . ?
C2 C3 1.393(3) . ?
C2 C29 1.485(4) . ?
O3 C81 1.458(4) . ?
O3 C84 1.443(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(4) . ?
O4 C85 1.449(4) . ?
O4 C88 1.453(4) . ?
C4 C5 1.389(4) . ?
C4 C13 1.531(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C7 1.441(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.415(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 C10 1.410(4) . ?
C9 C17 1.533(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 C12 1.403(4) . ?
C11 C21 1.432(4) . ?
C13 C14 1.508(5) . ?
C13 C15 1.504(5) . ?
C13 C16 1.516(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(5) . ?
C17 C19 1.520(5) . ?
C17 C20 1.531(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.198(4) . ?
C22 C23 1.446(4) . ?
C23 C24 1.420(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.396(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(4) . ?
C29 C44 1.434(4) . ?
C30 C31 1.416(4) . ?
C30 C35 1.453(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.421(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.419(4) . ?
C35 C36 1.436(4) . ?
C36 C37 1.443(4) . ?
C36 C44 1.455(4) . ?
C37 C38 1.427(4) . ?
C37 C46 1.482(4) . ?
C38 C39 1.415(4) . ?
C38 C43 1.457(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.414(4) . ?
C43 C44 1.440(4) . ?
C45 C46 1.402(4) . ?
C45 C50 1.409(4) . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.422(4) . ?
C48 C49 1.391(4) . ?
C48 C57 1.533(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.399(4) . ?
C50 C51 1.446(4) . ?
C51 C52 1.397(4) . ?
C51 C56 1.414(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(4) . ?
C53 C54 1.408(4) . ?
C53 C61 1.530(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.398(4) . ?
C55 C56 1.406(4) . ?
C55 C65 1.439(4) . ?
C57 C58 1.475(8) . ?
C57 C59 1.504(8) . ?
C57 C60 1.519(8) . ?
C57 C59A 1.578(8) . ?
C57 C60A 1.511(8) . ?
C57 C58A 1.523(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.524(5) . ?
C61 C63 1.522(5) . ?
C61 C64 1.529(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.189(4) . ?
C66 C67 1.446(4) . ?
C67 C68 1.424(4) . ?
C67 C72 1.400(4) . ?
C68 C69 1.391(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(4) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.508(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.499(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.508(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.519(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.510(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.517(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.491(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.448(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.507(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.516(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.510(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S C9S 1.495(6) . ?
C9S C10S 1.402(6) . ?
C9S C14S 1.396(5) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.370(7) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.367(6) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.379(6) . ?
C13S H13S 0.9500 . ?
C13S C14S 1.375(6) . ?
C14S H14S 0.9500 . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22S C23S 1.509(11) . ?
C23S C91 1.3900 . ?
C23S C24S 1.3900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C25S 1.3900 . ?
C25S H25S 0.9500 . ?
C25S C24S 1.3900 . ?
C24S H24S 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.502(7) . ?
C2S C3S 1.377(6) . ?
C2S C7S 1.391(5) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.358(7) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.385(7) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.378(6) . ?
C6S H6S 0.9500 . ?
C6S C7S 1.372(6) . ?
C7S H7S 0.9500 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C15S C16S 1.472(6) . ?
C16S C17S 1.431(7) . ?
C16S C21S 1.336(7) . ?
C17S H17S 0.9500 . ?
C17S C18S 1.365(7) . ?
C18S H18S 0.9500 . ?
C18S C19S 1.405(8) . ?
C19S H19S 0.9500 . ?
C19S C20S 1.371(8) . ?
C20S H20S 0.9500 . ?
C20S C21S 1.398(7) . ?
C21S H21S 0.9500 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C25M H25A 0.9800 . ?
C25M H25B 0.9800 . ?
C25M H25C 0.9800 . ?
C25M C26S 1.362(10) . ?
C26S C31S 1.3900 . ?
C26S C27S 1.3900 . ?
C31S H31S 0.9500 . ?
C31S C30S 1.3900 . ?
C30S H30S 0.9500 . ?
C30S C29S 1.3900 . ?
C29S H29S 0.9500 . ?
C29S C28S 1.3900 . ?
C28S H28S 0.9500 . ?
C28S C27S 1.3900 . ?
C27S H27S 0.9500 . ?
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 O1 C73 C74 -169.0(2) . . . . ?
Tb1 O1 C76 C75 178.9(2) . . . . ?
Tb1 N1 C1 C2 3.9(4) . . . . ?
Tb1 N1 C1 C6 -178.14(18) . . . . ?
Tb1 N1 C12 C7 177.7(2) . . . . ?
Tb1 N1 C12 C11 -5.9(4) . . . . ?
Tb1 O2 C77 C78 -163.2(2) . . . . ?
Tb1 O2 C80 C79 164.0(2) . . . . ?
Tb1 C22 C23 C24 1.1(3) . . . . ?
Tb1 C22 C23 C28 -179.0(3) . . . . ?
Tb1 C24 C25 C26 -179.5(2) . . . . ?
Tb1 C29 C30 C31 117.0(3) . . . . ?
Tb1 C29 C30 C35 -62.91(19) . . . . ?
Tb1 C29 C44 Tb2 149.17(15) . . . . ?
Tb1 C29 C44 C36 67.41(19) . . . . ?
Tb1 C29 C44 C43 -111.8(4) . . . . ?
Tb1 C30 C31 C32 -83.8(3) . . . . ?
Tb1 C30 C35 C34 113.9(3) . . . . ?
Tb1 C30 C35 C36 -66.38(18) . . . . ?
Tb1 C35 C36 Tb2 -148.02(14) . . . . ?
Tb1 C35 C36 C37 109.4(4) . . . . ?
Tb1 C35 C36 C44 -69.57(18) . . . . ?
Tb1 C36 C37 Tb2 -148.29(15) . . . . ?
Tb1 C36 C37 C38 -80.0(2) . . . . ?
Tb1 C36 C37 C46 112.7(3) . . . . ?
Tb1 C36 C44 Tb2 178.97(8) . . . . ?
Tb1 C36 C44 C29 -71.2(2) . . . . ?
Tb1 C36 C44 C43 108.31(19) . . . . ?
O1 C73 C74 C75 -24.9(4) . . . . ?
N1 C1 C2 C3 177.4(3) . . . . ?
N1 C1 C2 C29 -4.3(4) . . . . ?
N1 C1 C6 C5 -177.7(3) . . . . ?
N1 C1 C6 C7 -0.6(3) . . . . ?
C1 N1 C12 C7 -2.0(3) . . . . ?
C1 N1 C12 C11 174.4(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C29 Tb1 2.4(3) . . . . ?
C1 C2 C29 C30 88.5(4) . . . . ?
C1 C2 C29 C44 -75.9(4) . . . . ?
C1 C6 C7 C8 -177.0(3) . . . . ?
C1 C6 C7 C12 -0.6(3) . . . . ?
Tb2 N2 C45 C46 -1.6(4) . . . . ?
Tb2 N2 C45 C50 -177.89(18) . . . . ?
Tb2 N2 C56 C51 178.1(2) . . . . ?
Tb2 N2 C56 C55 2.1(4) . . . . ?
Tb2 O3 C81 C82 173.1(2) . . . . ?
Tb2 O3 C84 C83 179.8(3) . . . . ?
Tb2 O4 C85 C86 161.9(2) . . . . ?
Tb2 O4 C88 C87 -163.0(2) . . . . ?
Tb2 C36 C37 C38 68.31(19) . . . . ?
Tb2 C36 C37 C46 -99.0(3) . . . . ?
Tb2 C36 C44 Tb1 -178.97(8) . . . . ?
Tb2 C36 C44 C29 109.8(2) . . . . ?
Tb2 C36 C44 C43 -70.66(19) . . . . ?
Tb2 C37 C38 C39 -116.6(3) . . . . ?
Tb2 C37 C38 C43 62.80(19) . . . . ?
Tb2 C37 C46 C45 -4.4(3) . . . . ?
Tb2 C37 C46 C47 175.3(2) . . . . ?
Tb2 C38 C39 C40 83.2(3) . . . . ?
Tb2 C38 C43 C42 -113.1(3) . . . . ?
Tb2 C38 C43 C44 66.63(18) . . . . ?
Tb2 C43 C44 Tb1 147.79(13) . . . . ?
Tb2 C43 C44 C29 -111.4(4) . . . . ?
Tb2 C43 C44 C36 69.39(18) . . . . ?
Tb2 C66 C67 C68 -0.5(3) . . . . ?
Tb2 C66 C67 C72 179.5(3) . . . . ?
Tb2 C68 C69 C70 -179.6(2) . . . . ?
O2 C77 C78 C79 -21.8(4) . . . . ?
N2 C45 C46 C37 4.4(4) . . . . ?
N2 C45 C46 C47 -175.2(3) . . . . ?
N2 C45 C50 C49 175.7(3) . . . . ?
N2 C45 C50 C51 0.1(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C7 177.4(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C2 C3 C4 C13 -178.7(3) . . . . ?
C2 C29 C30 Tb1 -102.1(3) . . . . ?
C2 C29 C30 C31 14.9(5) . . . . ?
C2 C29 C30 C35 -165.0(3) . . . . ?
C2 C29 C44 Tb1 98.9(3) . . . . ?
C2 C29 C44 Tb2 -112.0(3) . . . . ?
C2 C29 C44 C36 166.3(2) . . . . ?
C2 C29 C44 C43 -12.9(6) . . . . ?
O3 C81 C82 C83 19.3(4) . . . . ?
C3 C2 C29 Tb1 -179.4(2) . . . . ?
C3 C2 C29 C30 -93.4(4) . . . . ?
C3 C2 C29 C44 102.3(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C13 C14 116.3(4) . . . . ?
C3 C4 C13 C15 -4.6(5) . . . . ?
C3 C4 C13 C16 -125.2(4) . . . . ?
O4 C85 C86 C87 21.5(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 -176.1(3) . . . . ?
C5 C4 C13 C14 -62.2(4) . . . . ?
C5 C4 C13 C15 176.9(4) . . . . ?
C5 C4 C13 C16 56.3(4) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C5 C6 C7 C12 175.7(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 C2 C29 178.0(3) . . . . ?
C6 C7 C8 C9 173.9(3) . . . . ?
C6 C7 C12 N1 1.7(3) . . . . ?
C6 C7 C12 C11 -175.0(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C7 C8 C9 C17 -177.3(3) . . . . ?
C8 C7 C12 N1 178.7(3) . . . . ?
C8 C7 C12 C11 2.1(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C17 C18 -8.2(4) . . . . ?
C8 C9 C17 C19 112.9(4) . . . . ?
C8 C9 C17 C20 -126.8(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 C21 -179.7(3) . . . . ?
C10 C9 C17 C18 173.7(3) . . . . ?
C10 C9 C17 C19 -65.2(4) . . . . ?
C10 C9 C17 C20 55.0(4) . . . . ?
C10 C11 C12 N1 -177.1(3) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C12 N1 C1 C2 -176.4(3) . . . . ?
C12 N1 C1 C6 1.6(3) . . . . ?
C12 C7 C8 C9 -2.1(4) . . . . ?
C13 C4 C5 C6 178.7(3) . . . . ?
C17 C9 C10 C11 178.6(3) . . . . ?
C21 C11 C12 N1 2.3(4) . . . . ?
C21 C11 C12 C7 178.5(3) . . . . ?
C22 C23 C24 Tb1 -1.3(3) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C22 C23 C28 C27 -179.1(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C23 C28 C27 0.9(5) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C23 0.4(5) . . . . ?
C28 C23 C24 Tb1 178.7(3) . . . . ?
C28 C23 C24 C25 -1.1(5) . . . . ?
C29 C2 C3 C4 -177.8(3) . . . . ?
C29 C30 C31 C32 -179.5(3) . . . . ?
C29 C30 C35 Tb1 64.7(2) . . . . ?
C29 C30 C35 C34 178.6(2) . . . . ?
C29 C30 C35 C36 -1.7(3) . . . . ?
C30 C29 C44 Tb1 -68.39(18) . . . . ?
C30 C29 C44 Tb2 80.8(2) . . . . ?
C30 C29 C44 C36 -1.0(3) . . . . ?
C30 C29 C44 C43 179.8(3) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C30 C35 C36 Tb1 70.60(19) . . . . ?
C30 C35 C36 Tb2 -77.4(2) . . . . ?
C30 C35 C36 C37 180.0(4) . . . . ?
C30 C35 C36 C44 1.0(3) . . . . ?
C31 C30 C35 Tb1 -115.2(2) . . . . ?
C31 C30 C35 C34 -1.3(4) . . . . ?
C31 C30 C35 C36 178.4(2) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 Tb1 92.3(3) . . . . ?
C33 C34 C35 C30 1.2(4) . . . . ?
C33 C34 C35 C36 -178.5(3) . . . . ?
C34 C35 C36 Tb1 -109.7(3) . . . . ?
C34 C35 C36 Tb2 102.3(3) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C34 C35 C36 C44 -179.3(3) . . . . ?
C35 C30 C31 C32 0.4(4) . . . . ?
C35 C36 C37 Tb2 113.9(4) . . . . ?
C35 C36 C37 C38 -177.8(4) . . . . ?
C35 C36 C37 C46 14.9(6) . . . . ?
C35 C36 C44 Tb1 71.14(19) . . . . ?
C35 C36 C44 Tb2 -109.9(2) . . . . ?
C35 C36 C44 C29 0.0(3) . . . . ?
C35 C36 C44 C43 179.5(2) . . . . ?
C36 C37 C38 Tb2 -64.75(18) . . . . ?
C36 C37 C38 C39 178.7(3) . . . . ?
C36 C37 C38 C43 -1.9(3) . . . . ?
C36 C37 C46 C45 74.4(4) . . . . ?
C36 C37 C46 C47 -106.0(4) . . . . ?
C37 C36 C44 Tb1 -108.2(2) . . . . ?
C37 C36 C44 Tb2 70.8(2) . . . . ?
C37 C36 C44 C29 -179.4(2) . . . . ?
C37 C36 C44 C43 0.1(3) . . . . ?
C37 C38 C39 C40 178.7(3) . . . . ?
C37 C38 C43 Tb2 -64.6(2) . . . . ?
C37 C38 C43 C42 -177.7(3) . . . . ?
C37 C38 C43 C44 2.0(3) . . . . ?
C37 C46 C47 C48 -179.6(3) . . . . ?
C38 C37 C46 C45 -90.1(3) . . . . ?
C38 C37 C46 C47 89.5(4) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C38 C43 C44 Tb1 77.1(2) . . . . ?
C38 C43 C44 Tb2 -70.66(19) . . . . ?
C38 C43 C44 C29 177.9(3) . . . . ?
C38 C43 C44 C36 -1.3(3) . . . . ?
C39 C38 C43 Tb2 114.9(2) . . . . ?
C39 C38 C43 C42 1.7(4) . . . . ?
C39 C38 C43 C44 -178.5(2) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C42 C43 Tb2 -92.2(3) . . . . ?
C41 C42 C43 C38 -1.5(4) . . . . ?
C41 C42 C43 C44 178.8(3) . . . . ?
C42 C43 C44 Tb1 -103.1(3) . . . . ?
C42 C43 C44 Tb2 109.1(3) . . . . ?
C42 C43 C44 C29 -2.3(6) . . . . ?
C42 C43 C44 C36 178.5(3) . . . . ?
C43 C38 C39 C40 -0.6(4) . . . . ?
C44 C29 C30 Tb1 64.56(18) . . . . ?
C44 C29 C30 C31 -178.5(3) . . . . ?
C44 C29 C30 C35 1.7(3) . . . . ?
C44 C36 C37 Tb2 -67.19(19) . . . . ?
C44 C36 C37 C38 1.1(3) . . . . ?
C44 C36 C37 C46 -166.2(2) . . . . ?
C45 N2 C56 C51 2.0(3) . . . . ?
C45 N2 C56 C55 -174.0(3) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C45 C50 C51 C52 177.3(3) . . . . ?
C45 C50 C51 C56 1.1(3) . . . . ?
C46 C37 C38 Tb2 102.1(3) . . . . ?
C46 C37 C38 C39 -14.5(5) . . . . ?
C46 C37 C38 C43 164.9(3) . . . . ?
C46 C45 C50 C49 -0.8(4) . . . . ?
C46 C45 C50 C51 -176.4(3) . . . . ?
C46 C47 C48 C49 -0.8(5) . . . . ?
C46 C47 C48 C57 -179.5(3) . . . . ?
C47 C48 C49 C50 0.7(4) . . . . ?
C47 C48 C57 C58 71.2(5) . . . . ?
C47 C48 C57 C59 -22.7(5) . . . . ?
C47 C48 C57 C60 -163.0(4) . . . . ?
C47 C48 C57 C59A -47.5(5) . . . . ?
C47 C48 C57 C60A -144.8(4) . . . . ?
C47 C48 C57 C58A 95.1(5) . . . . ?
C48 C49 C50 C45 0.0(4) . . . . ?
C48 C49 C50 C51 173.9(3) . . . . ?
C49 C48 C57 C58 -107.6(5) . . . . ?
C49 C48 C57 C59 158.5(4) . . . . ?
C49 C48 C57 C60 18.3(5) . . . . ?
C49 C48 C57 C59A 133.7(4) . . . . ?
C49 C48 C57 C60A 36.5(5) . . . . ?
C49 C48 C57 C58A -83.6(5) . . . . ?
C49 C50 C51 C52 2.8(6) . . . . ?
C49 C50 C51 C56 -173.4(3) . . . . ?
C50 C45 C46 C37 -179.6(3) . . . . ?
C50 C45 C46 C47 0.7(4) . . . . ?
C50 C51 C52 C53 -174.2(3) . . . . ?
C50 C51 C56 N2 -2.0(3) . . . . ?
C50 C51 C56 C55 174.2(3) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C51 C52 C53 C61 178.3(3) . . . . ?
C52 C51 C56 N2 -178.9(3) . . . . ?
C52 C51 C56 C55 -2.7(4) . . . . ?
C52 C53 C54 C55 -1.5(5) . . . . ?
C52 C53 C61 C62 10.0(5) . . . . ?
C52 C53 C61 C63 -111.6(4) . . . . ?
C52 C53 C61 C64 128.1(3) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C53 C54 C55 C65 178.1(3) . . . . ?
C54 C53 C61 C62 -172.1(3) . . . . ?
C54 C53 C61 C63 66.3(4) . . . . ?
C54 C53 C61 C64 -54.1(4) . . . . ?
C54 C55 C56 N2 177.4(3) . . . . ?
C54 C55 C56 C51 1.7(4) . . . . ?
C56 N2 C45 C46 175.1(3) . . . . ?
C56 N2 C45 C50 -1.2(3) . . . . ?
C56 C51 C52 C53 1.6(4) . . . . ?
C57 C48 C49 C50 179.5(3) . . . . ?
C61 C53 C54 C55 -179.4(3) . . . . ?
C65 C55 C56 N2 -0.5(4) . . . . ?
C65 C55 C56 C51 -176.2(3) . . . . ?
C66 C67 C68 Tb2 0.7(3) . . . . ?
C66 C67 C68 C69 -179.2(3) . . . . ?
C66 C67 C72 C71 179.1(3) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C68 C67 C72 C71 -0.9(5) . . . . ?
C68 C69 C70 C71 -1.1(5) . . . . ?
C69 C70 C71 C72 1.0(5) . . . . ?
C70 C71 C72 C67 -0.1(5) . . . . ?
C72 C67 C68 Tb2 -179.3(3) . . . . ?
C72 C67 C68 C69 0.8(5) . . . . ?
C73 O1 C76 C75 -18.4(4) . . . . ?
C73 C74 C75 C76 13.7(4) . . . . ?
C74 C75 C76 O1 2.4(4) . . . . ?
C76 O1 C73 C74 27.2(3) . . . . ?
C77 O2 C80 C79 -31.6(3) . . . . ?
C77 C78 C79 C80 2.8(4) . . . . ?
C78 C79 C80 O2 17.1(4) . . . . ?
C80 O2 C77 C78 33.5(3) . . . . ?
C81 O3 C84 C83 15.5(5) . . . . ?
C81 C82 C83 C84 -10.2(5) . . . . ?
C82 C83 C84 O3 -2.9(6) . . . . ?
C84 O3 C81 C82 -21.8(4) . . . . ?
C85 O4 C88 C87 31.1(4) . . . . ?
C85 C86 C87 C88 -2.8(4) . . . . ?
C86 C87 C88 O4 -16.8(4) . . . . ?
C88 O4 C85 C86 -33.0(3) . . . . ?
C8S C9S C10S C11S -178.2(4) . . . . ?
C8S C9S C14S C13S 179.0(4) . . . . ?
C9S C10S C11S C12S -1.8(6) . . . . ?
C10S C9S C14S C13S -1.3(6) . . . . ?
C10S C11S C12S C13S 0.4(7) . . . . ?
C11S C12S C13S C14S 0.4(7) . . . . ?
C12S C13S C14S C9S 0.1(6) . . . . ?
C14S C9S C10S C11S 2.2(6) . . . . ?
C22S C23S C91 C90 -176.5(7) . . . . ?
C22S C23S C24S C25S 176.5(7) . . . . ?
C23S C91 C90 C89 0.0 . . . . ?
C91 C23S C24S C25S 0.0 . . . . ?
C91 C90 C89 C25S 0.0 . . . . ?
C90 C89 C25S C24S 0.0 . . . . ?
C89 C25S C24S C23S 0.0 . . . . ?
C24S C23S C91 C90 0.0 . . . . ?
C1S C2S C3S C4S 178.0(4) . . . . ?
C1S C2S C7S C6S -177.9(4) . . . . ?
C2S C3S C4S C5S 0.6(7) . . . . ?
C3S C2S C7S C6S 1.9(6) . . . . ?
C3S C4S C5S C6S 0.6(7) . . . . ?
C4S C5S C6S C7S -0.4(7) . . . . ?
C5S C6S C7S C2S -0.8(6) . . . . ?
C7S C2S C3S C4S -1.9(6) . . . . ?
C15S C16S C17S C18S -176.3(5) . . . . ?
C15S C16S C21S C20S 179.0(5) . . . . ?
C16S C17S C18S C19S -1.7(8) . . . . ?
C17S C16S C21S C20S 1.3(7) . . . . ?
C17S C18S C19S C20S -0.8(8) . . . . ?
C18S C19S C20S C21S 3.6(8) . . . . ?
C19S C20S C21S C16S -3.9(8) . . . . ?
C21S C16S C17S C18S 1.5(7) . . . . ?
C25M C26S C31S C30S -178.9(8) . . . . ?
C25M C26S C27S C28S 178.9(8) . . . . ?
C26S C31S C30S C29S 0.0 . . . . ?
C31S C26S C27S C28S 0.0 . . . . ?
C31S C30S C29S C28S 0.0 . . . . ?
C30S C29S C28S C27S 0.0 . . . . ?
C29S C28S C27S C26S 0.0 . . . . ?
C27S C26S C31S C30S 0.0 . . . . ?
