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#$Date: 2025-10-03 01:48:58 +0300 (Fri, 03 Oct 2025) $
#$Revision: 302341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250933.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_7250933
loop_
_publ_author_name
'Wang, Taoyu'
'Peng, Yanhong'
'Wang, Yang'
'Gao, Cong-Li'
'Li, Xi-Li'
_publ_section_title
;
 Impact of nuclear number on SHG and THG performances: A comparative study
 of chiral mono- and dinuclear TbIII complexes with identical organic
 ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00697J
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C118 H96 N4 O12 Tb2, 4(H2 O)'
_chemical_formula_sum            'C118 H104 N4 O16 Tb2'
_chemical_formula_weight         2151.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-18 deposited with the CCDC.	2025-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.612(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8331(12)
_cell_length_b                   20.3348(13)
_cell_length_c                   20.2449(12)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.11
_cell_volume                     5644.6(7)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24331
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 5455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         20125
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.777
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                15205
_reflns_number_total             20125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00697j2.cif
_cod_data_source_block           S-2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7250933
_shelx_shelxl_version_number     2014/7
_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_min   0.7
_shelx_estimated_absorpt_t_max   0.8
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.7846(6) 0.4936(4) 0.5045(5) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.7558 0.4992 0.5431 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8046(6) 0.5474(4) 0.4672(4) 0.0361(19) Uani 1 1 d . . . . .
H2 H 0.7899 0.5893 0.4813 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8466(7) 0.5403(5) 0.4086(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.8595 0.5768 0.3836 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8686(6) 0.4772(5) 0.3884(4) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.8969 0.4713 0.3496 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8482(6) 0.4231(5) 0.4264(4) 0.0350(19) Uani 1 1 d . . . . .
H5 H 0.8624 0.3810 0.4125 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8075(7) 0.4310(4) 0.4841(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.8013(7) 0.3799(4) 0.5355(4) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.8192(7) 0.3134(5) 0.5144(4) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.8326 0.3039 0.4716 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8150(6) 0.2627(4) 0.5642(4) 0.0291(17) Uani 1 1 d . . . . .
C10 C 0.8332(7) 0.1967(4) 0.5388(4) 0.0347(19) Uani 1 1 d . . . . .
C11 C 0.8653(6) 0.1797(4) 0.4772(4) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.8797 0.2122 0.4477 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8751(6) 0.1124(4) 0.4616(4) 0.0333(18) Uani 1 1 d . . . . .
H12 H 0.9009 0.0992 0.4236 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8448(7) 0.0676(5) 0.5051(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.8427 0.0234 0.4930 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8179(6) 0.0842(4) 0.5646(5) 0.0359(19) Uani 1 1 d . . . . .
H14 H 0.8021 0.0513 0.5932 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8134(6) 0.1489(4) 0.5839(4) 0.0357(19) Uani 1 1 d . . . . .
H15 H 0.7976 0.1602 0.6257 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6391(6) 0.5874(5) 0.7065(5) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.6850 0.5669 0.7374 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6327(6) 0.6586(5) 0.7058(4) 0.0370(19) Uani 1 1 d . . . . .
H17 H 0.6740 0.6846 0.7350 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5618(6) 0.6854(4) 0.6592(4) 0.0349(19) Uani 1 1 d . . . . .
H18 H 0.5546 0.7309 0.6575 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5004(7) 0.6469(4) 0.6148(4) 0.0369(19) Uani 1 1 d . . . . .
H19 H 0.4537 0.6666 0.5838 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5094(6) 0.5793(4) 0.6170(4) 0.0336(19) Uani 1 1 d . . . . .
H20 H 0.4681 0.5536 0.5875 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5785(6) 0.5494(4) 0.6622(4) 0.0330(18) Uani 1 1 d . . . . .
C22 C 0.5947(6) 0.4756(4) 0.6666(4) 0.0320(18) Uani 1 1 d . . . . .
C23 C 0.5104(7) 0.4372(4) 0.6516(4) 0.0355(19) Uani 1 1 d . . . . .
H23 H 0.4493 0.4550 0.6372 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5278(6) 0.3665(5) 0.6607(4) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.4368(6) 0.3276(5) 0.6604(4) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.3438(6) 0.3474(5) 0.6344(4) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.3362 0.3872 0.6116 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2626(6) 0.3107(4) 0.6410(4) 0.0318(17) Uani 1 1 d . . . . .
H27 H 0.2012 0.3257 0.6230 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2723(6) 0.2504(4) 0.6750(4) 0.0356(19) Uani 1 1 d . . . . .
H28 H 0.2182 0.2250 0.6807 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3665(6) 0.2304(4) 0.6996(5) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.3738 0.1900 0.7212 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4471(7) 0.2651(5) 0.6946(5) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.5081 0.2495 0.7127 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7962(7) 0.4336(4) 0.9237(4) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.7918 0.4565 0.8837 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8156(6) 0.4657(5) 0.9834(4) 0.0331(18) Uani 1 1 d . . . . .
H32 H 0.8207 0.5113 0.9830 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8279(6) 0.4340(4) 1.0441(5) 0.0354(19) Uani 1 1 d . . . . .
H33 H 0.8434 0.4572 1.0837 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8161(6) 0.3655(5) 1.0439(4) 0.0387(19) Uani 1 1 d . . . . .
H34 H 0.8221 0.3429 1.0842 0.046 Uiso 1 1 calc R U . . .
C35 C 0.7958(7) 0.3307(4) 0.9847(4) 0.0354(19) Uani 1 1 d . . . . .
H35 H 0.7906 0.2851 0.9850 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7833(6) 0.3660(5) 0.9243(4) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.7621(6) 0.3332(4) 0.8562(4) 0.0316(17) Uani 1 1 d . . . . .
C38 C 0.7485(7) 0.2656(5) 0.8571(5) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.7486 0.2434 0.8973 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7341(6) 0.2305(4) 0.7945(4) 0.0342(19) Uani 1 1 d . . . . .
C40 C 0.7225(6) 0.1594(5) 0.7920(4) 0.0353(18) Uani 1 1 d . . . . .
C41 C 0.7493(7) 0.1196(5) 0.8500(5) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.7732 0.1389 0.8905 0.053 Uiso 1 1 calc R U . . .
C42 C 0.7390(7) 0.0519(5) 0.8449(5) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.7555 0.0265 0.8830 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7049(6) 0.0202(5) 0.7853(4) 0.0354(19) Uani 1 1 d . . . . .
H43 H 0.7001 -0.0254 0.7834 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6786(5) 0.0578(4) 0.7294(4) 0.0311(17) Uani 1 1 d . . . . .
H44 H 0.6539 0.0375 0.6895 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6884(7) 0.1254(4) 0.7317(5) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.6723 0.1495 0.6927 0.049 Uiso 1 1 calc R U . . .
C46 C 1.3201(6) 0.8059(4) 0.6838(4) 0.0321(18) Uani 1 1 d . . . . .
H46 H 1.2565 0.7971 0.6648 0.039 Uiso 1 1 calc R U . . .
C47 C 1.3656(6) 0.8617(5) 0.6649(4) 0.0353(18) Uani 1 1 d . . . . .
H47 H 1.3340 0.8889 0.6320 0.042 Uiso 1 1 calc R U . . .
C48 C 1.4588(7) 0.8772(5) 0.6951(4) 0.041(2) Uani 1 1 d . . . . .
H48 H 1.4893 0.9155 0.6835 0.049 Uiso 1 1 calc R U . . .
C49 C 1.5059(7) 0.8352(4) 0.7428(4) 0.0384(19) Uani 1 1 d . . . . .
H49 H 1.5686 0.8454 0.7628 0.046 Uiso 1 1 calc R U . . .
C50 C 1.4614(6) 0.7784(4) 0.7611(4) 0.0361(19) Uani 1 1 d . . . . .
H50 H 1.4936 0.7508 0.7934 0.043 Uiso 1 1 calc R U . . .
C51 C 1.3668(6) 0.7627(5) 0.7304(5) 0.037(2) Uani 1 1 d . . . . .
C52 C 1.3154(7) 0.7005(4) 0.7503(4) 0.0375(19) Uani 1 1 d . . . . .
C53 C 1.3745(6) 0.6455(4) 0.7704(4) 0.0305(18) Uani 1 1 d . . . . .
H53 H 1.4419 0.6465 0.7714 0.037 Uiso 1 1 calc R U . . .
C54 C 1.3252(6) 0.5890(4) 0.7887(5) 0.039(2) Uani 1 1 d . . . . .
C55 C 1.3836(6) 0.5264(4) 0.8019(4) 0.0339(18) Uani 1 1 d . . . . .
C56 C 1.4835(6) 0.5279(4) 0.8148(4) 0.0318(18) Uani 1 1 d . U . . .
H56 H 1.5165 0.5677 0.8152 0.038 Uiso 1 1 calc R U . . .
C57 C 1.5339(6) 0.4710(4) 0.8268(4) 0.0308(18) Uani 1 1 d . . . . .
H57 H 1.6016 0.4718 0.8363 0.037 Uiso 1 1 calc R U . . .
C58 C 1.4834(6) 0.4110(4) 0.8250(4) 0.0351(19) Uani 1 1 d . . . . .
H58 H 1.5176 0.3717 0.8317 0.042 Uiso 1 1 calc R U . . .
C59 C 1.3844(6) 0.4106(4) 0.8133(4) 0.0305(17) Uani 1 1 d . . . . .
H59 H 1.3509 0.3710 0.8139 0.037 Uiso 1 1 calc R U . . .
C60 C 1.3323(7) 0.4693(4) 0.8003(4) 0.0353(18) Uani 1 1 d . . . . .
H60 H 1.2647 0.4692 0.7909 0.042 Uiso 1 1 calc R U . . .
C61 C 1.3932(7) 0.7712(5) 0.9346(5) 0.040(2) Uani 1 1 d . . . . .
H61 H 1.3512 0.7843 0.8972 0.048 Uiso 1 1 calc R U . . .
C62 C 1.4726(7) 0.8111(4) 0.9599(5) 0.041(2) Uani 1 1 d . . . . .
H62 H 1.4829 0.8513 0.9401 0.050 Uiso 1 1 calc R U . . .
C63 C 1.5351(6) 0.7897(4) 1.0147(4) 0.0322(18) Uani 1 1 d . . . . .
H63 H 1.5871 0.8165 1.0317 0.039 Uiso 1 1 calc R U . . .
C64 C 1.5228(7) 0.7285(5) 1.0457(4) 0.038(2) Uani 1 1 d . . . . .
H64 H 1.5672 0.7137 1.0811 0.045 Uiso 1 1 calc R U . . .
C65 C 1.4403(6) 0.6909(4) 1.0208(4) 0.0349(18) Uani 1 1 d . . . . .
H65 H 1.4275 0.6516 1.0415 0.042 Uiso 1 1 calc R U . . .
C66 C 1.3783(7) 0.7121(4) 0.9659(4) 0.0370(19) Uani 1 1 d . . . . .
C67 C 1.2884(6) 0.6742(4) 0.9396(4) 0.0352(19) Uani 1 1 d . . . . .
C68 C 1.2836(7) 0.6070(4) 0.9619(4) 0.0335(18) Uani 1 1 d . . . . .
H68 H 1.3362 0.5881 0.9886 0.040 Uiso 1 1 calc R U . . .
C69 C 1.1958(7) 0.5699(4) 0.9421(5) 0.038(2) Uani 1 1 d . . . . .
C70 C 1.1854(6) 0.5019(4) 0.9679(4) 0.0309(17) Uani 1 1 d . . . . .
C71 C 1.2624(7) 0.4600(4) 0.9870(4) 0.0364(19) Uani 1 1 d . . . . .
H71 H 1.3262 0.4749 0.9883 0.044 Uiso 1 1 calc R U . . .
C72 C 1.2443(6) 0.3954(4) 1.0043(4) 0.0363(19) Uani 1 1 d . . . . .
H72 H 1.2959 0.3665 1.0156 0.044 Uiso 1 1 calc R U . . .
C73 C 1.1494(7) 0.3746(4) 1.0047(4) 0.040(2) Uani 1 1 d . . . . .
H73 H 1.1365 0.3315 1.0160 0.047 Uiso 1 1 calc R U . . .
C74 C 1.0738(6) 0.4182(4) 0.9881(4) 0.0302(17) Uani 1 1 d . . . . .
H74 H 1.0101 0.4044 0.9896 0.036 Uiso 1 1 calc R U . . .
C75 C 1.0906(6) 0.4819(4) 0.9693(4) 0.0322(18) Uani 1 1 d . . . . .
H75 H 1.0389 0.5108 0.9577 0.039 Uiso 1 1 calc R U . . .
C76 C 1.1215(7) 0.8937(5) 0.7926(4) 0.043(2) Uani 1 1 d . . . . .
H76 H 1.1656 0.8602 0.7873 0.052 Uiso 1 1 calc R U . . .
C77 C 1.1484(7) 0.9596(4) 0.7819(4) 0.0350(18) Uani 1 1 d . . . . .
H77 H 1.2107 0.9704 0.7730 0.042 Uiso 1 1 calc R U . . .
C78 C 1.0759(7) 1.0083(4) 0.7852(4) 0.039(2) Uani 1 1 d . . . . .
H78 H 1.0878 1.0518 0.7744 0.047 Uiso 1 1 calc R U . . .
C79 C 0.9870(6) 0.9906(4) 0.8048(4) 0.0344(19) Uani 1 1 d . . . . .
H79 H 0.9418 1.0233 0.8105 0.041 Uiso 1 1 calc R U . . .
C80 C 0.9645(6) 0.9274(4) 0.8158(4) 0.0330(18) Uani 1 1 d . . . . .
H80 H 0.9032 0.9172 0.8269 0.040 Uiso 1 1 calc R U . . .
C81 C 1.0312(6) 0.8775(4) 0.8107(4) 0.0361(19) Uani 1 1 d . . . . .
C82 C 1.0085(6) 0.8068(4) 0.8189(4) 0.0333(18) Uani 1 1 d . . . . .
C83 C 0.9203(6) 0.7880(4) 0.8439(4) 0.0334(18) Uani 1 1 d . . . . .
H83 H 0.8787 0.8188 0.8591 0.040 Uiso 1 1 calc R U . . .
C84 C 0.9012(6) 0.7220(4) 0.8440(4) 0.0327(18) Uani 1 1 d . . . . .
C85 C 0.8038(6) 0.7027(4) 0.8625(4) 0.0351(19) Uani 1 1 d . . . . .
C86 C 0.7300(6) 0.7476(5) 0.8725(4) 0.0359(19) Uani 1 1 d . . . . .
H86 H 0.7392 0.7917 0.8630 0.043 Uiso 1 1 calc R U . . .
C87 C 0.6455(7) 0.7296(5) 0.8954(4) 0.038(2) Uani 1 1 d . . . . .
H87 H 0.5987 0.7606 0.9031 0.045 Uiso 1 1 calc R U . . .
C88 C 0.6323(6) 0.6621(4) 0.9070(4) 0.0326(16) Uani 1 1 d . . . . .
H88 H 0.5747 0.6481 0.9215 0.039 Uiso 1 1 calc R U . . .
C89 C 0.7031(7) 0.6160(5) 0.8973(4) 0.041(2) Uani 1 1 d . . . . .
H89 H 0.6942 0.5716 0.9060 0.049 Uiso 1 1 calc R U . . .
C90 C 0.7878(7) 0.6379(4) 0.8743(4) 0.0344(19) Uani 1 1 d . . . . .
H90 H 0.8351 0.6073 0.8666 0.041 Uiso 1 1 calc R U . . .
C91 C 0.7970(6) 0.9167(4) 0.5740(4) 0.0259(16) Uani 1 1 d . . . . .
H91A H 0.8248 0.9239 0.5336 0.039 Uiso 1 1 calc R U . . .
H91B H 0.8309 0.9429 0.6091 0.039 Uiso 1 1 calc R U . . .
H91C H 0.7293 0.9288 0.5673 0.039 Uiso 1 1 calc R U . . .
C92 C 0.7660(6) 0.8385(4) 0.6609(4) 0.0345(19) Uani 1 1 d . . . . .
H92A H 0.7002 0.8223 0.6534 0.052 Uiso 1 1 calc R U . . .
H92B H 0.7670 0.8805 0.6824 0.052 Uiso 1 1 calc R U . . .
H92C H 0.8060 0.8081 0.6887 0.052 Uiso 1 1 calc R U . . .
C93 C 0.8062(6) 0.8457(4) 0.5927(4) 0.0295(17) Uani 1 1 d . . . . .
C94 C 0.7726(6) 0.8009(4) 0.5362(4) 0.0337(18) Uani 1 1 d . . . . .
H94 H 0.7202 0.8178 0.5033 0.040 Uiso 1 1 calc R U . . .
C95 C 0.8769(7) 0.8049(5) 0.5166(4) 0.038(2) Uani 1 1 d . . . . .
H95A H 0.8870 0.8413 0.4874 0.045 Uiso 1 1 calc R U . . .
H95B H 0.9006 0.7639 0.5002 0.045 Uiso 1 1 calc R U . . .
C96 C 0.9117(7) 0.8184(5) 0.5919(4) 0.037(2) Uani 1 1 d . . . . .
H96 H 0.9657 0.8495 0.6025 0.044 Uiso 1 1 calc R U . . .
C97 C 0.9225(6) 0.7514(4) 0.6256(4) 0.0321(18) Uani 1 1 d . . . . .
C98 C 0.8459(6) 0.7072(4) 0.6080(4) 0.0342(18) Uani 1 1 d . . . . .
C99 C 0.7575(7) 0.7329(5) 0.5621(4) 0.040(2) Uani 1 1 d . . . . .
H99A H 0.7433 0.7032 0.5246 0.048 Uiso 1 1 calc R U . . .
H99B H 0.7014 0.7333 0.5862 0.048 Uiso 1 1 calc R U . . .
C100 C 0.8424(6) 0.6464(4) 0.6385(4) 0.0316(17) Uani 1 1 d . . . . .
H100 H 0.7905 0.6173 0.6291 0.038 Uiso 1 1 calc R U . . .
C101 C 0.9283(7) 0.6325(4) 0.6868(4) 0.0347(18) Uani 1 1 d . . . . .
C102 C 1.0024(6) 0.7350(4) 0.6725(5) 0.0345(19) Uani 1 1 d . . . . .
H102 H 1.0529 0.7649 0.6828 0.041 Uiso 1 1 calc R U . . .
C103 C 0.9403(7) 0.5679(4) 0.7204(4) 0.038(2) Uani 1 1 d . . . . .
C104 C 0.8742(6) 0.5165(5) 0.7047(4) 0.0362(19) Uani 1 1 d . . . . .
H104 H 0.8155 0.5237 0.6775 0.043 Uiso 1 1 calc R U . . .
C105 C 0.9786(6) 0.4455(4) 0.7699(4) 0.0313(18) Uani 1 1 d . . . . .
C106 C 1.0387(6) 0.4966(4) 0.7887(4) 0.0321(17) Uani 1 1 d . . . . .
H106 H 1.0927 0.4896 0.8205 0.039 Uiso 1 1 calc R U . . .
C107 C 1.0030(8) 0.3767(5) 0.7873(5) 0.051(3) Uani 1 1 d . . . . .
C108 C 1.0793(6) 0.3635(6) 0.8317(4) 0.044(2) Uani 1 1 d . . . . .
H108 H 1.1199 0.3963 0.8517 0.052 Uiso 1 1 calc R U . . .
C109 C 1.0953(7) 0.2967(5) 0.8468(5) 0.045(2) Uani 1 1 d . . . . .
C110 C 1.0390(7) 0.2511(5) 0.8179(4) 0.0368(19) Uani 1 1 d . . . . .
C111 C 0.9579(8) 0.2700(4) 0.7724(4) 0.040(2) Uani 1 1 d . . . . .
H111 H 0.9149 0.2379 0.7537 0.048 Uiso 1 1 calc R U . . .
C112 C 1.1788(6) 0.2658(4) 0.8942(4) 0.0331(18) Uani 1 1 d . . . . .
H11A H 1.1853 0.2898 0.9359 0.040 Uiso 1 1 calc R U . . .
H11B H 1.2389 0.2717 0.8751 0.040 Uiso 1 1 calc R U . . .
C113 C 1.1677(6) 0.1916(4) 0.9097(5) 0.0361(19) Uani 1 1 d . . . . .
H113 H 1.2161 0.1716 0.9435 0.043 Uiso 1 1 calc R U . . .
C114 C 1.1592(6) 0.1649(5) 0.8391(4) 0.0355(17) Uani 1 1 d . . . . .
H11C H 1.1765 0.1189 0.8364 0.043 Uiso 1 1 calc R U . . .
H11D H 1.1914 0.1915 0.8088 0.043 Uiso 1 1 calc R U . . .
C115 C 1.0481(7) 0.1777(4) 0.8352(4) 0.0351(19) Uani 1 1 d . . . . .
H115 H 1.0027 0.1466 0.8105 0.042 Uiso 1 1 calc R U . . .
C116 C 1.0601(6) 0.1768(4) 0.9128(4) 0.036(2) Uani 1 1 d . . . . .
C117 C 1.0033(8) 0.2214(5) 0.9549(5) 0.045(2) Uani 1 1 d . . . . .
H11E H 0.9653 0.2522 0.9264 0.068 Uiso 1 1 calc R U . . .
H11F H 1.0481 0.2448 0.9867 0.068 Uiso 1 1 calc R U . . .
H11G H 0.9607 0.1951 0.9779 0.068 Uiso 1 1 calc R U . . .
C118 C 1.0529(6) 0.1049(4) 0.9348(4) 0.036(2) Uani 1 1 d . . . . .
H11H H 0.9856 0.0934 0.9350 0.054 Uiso 1 1 calc R U . . .
H11I H 1.0875 0.0995 0.9788 0.054 Uiso 1 1 calc R U . . .
H11J H 1.0810 0.0768 0.9043 0.054 Uiso 1 1 calc R U . . .
N1 N 1.0064(5) 0.6755(3) 0.7031(3) 0.0323(15) Uani 1 1 d . . . . .
N2 N 1.0223(5) 0.5600(4) 0.7618(3) 0.0332(15) Uani 1 1 d . . . . .
N3 N 0.8973(6) 0.4563(4) 0.7295(4) 0.0386(17) Uani 1 1 d . . . . .
N4 N 0.9416(6) 0.3312(3) 0.7559(4) 0.0356(16) Uani 1 1 d . . . . .
O1 O 0.7807(4) 0.4004(3) 0.5877(3) 0.0306(12) Uani 1 1 d . . . . .
O2 O 0.8004(4) 0.2746(3) 0.6217(3) 0.0301(12) Uani 1 1 d . . . . .
O3 O 0.6806(4) 0.4602(3) 0.6811(3) 0.0326(12) Uani 1 1 d . . . . .
O4 O 0.6078(4) 0.3356(3) 0.6556(3) 0.0318(12) Uani 1 1 d . . . . .
O5 O 0.7651(4) 0.3719(3) 0.8088(3) 0.0339(13) Uani 1 1 d . . . . .
O6 O 0.7344(5) 0.2577(3) 0.7365(3) 0.0389(14) Uani 1 1 d . . . . .
O7 O 1.2199(4) 0.7084(3) 0.7453(3) 0.0399(14) Uani 1 1 d . . . . .
O8 O 1.2304(4) 0.5807(3) 0.7900(3) 0.0345(13) Uani 1 1 d . . . . .
O9 O 1.2410(4) 0.6977(3) 0.8918(3) 0.0308(12) Uani 1 1 d . . . . .
O10 O 1.1231(4) 0.5892(3) 0.9013(3) 0.0304(12) Uani 1 1 d . . . . .
O11 O 1.0863(4) 0.7747(3) 0.8113(3) 0.0339(13) Uani 1 1 d . . . . .
O12 O 0.9665(4) 0.6734(3) 0.8448(3) 0.0345(13) Uani 1 1 d . . . . .
O1W O 0.9970(11) 0.4306(7) 0.6200(7) 0.035(3) Uani 0.4 1 d . U P . .
H1X H 0.9494 0.4448 0.5929 0.042 Uiso 0.4 1 d R U P . .
H1Y H 0.9779 0.3991 0.6426 0.042 Uiso 0.4 1 d R U P . .
O2W O 0.5025(10) 0.8276(6) 0.5005(6) 0.025(3) Uani 0.4 1 d . U P . .
H2X H 0.5143 0.8578 0.5295 0.030 Uiso 0.4 1 d R U P . .
H2Y H 0.4444 0.8139 0.5004 0.030 Uiso 0.4 1 d R U P . .
O3W O 0.5206(10) 0.4547(7) 0.1188(6) 0.033(3) Uani 0.4 1 d . . P . .
H3X H 0.5487 0.4585 0.1585 0.039 Uiso 0.4 1 d R U P . .
H3Y H 0.5633 0.4533 0.0922 0.039 Uiso 0.4 1 d R U P . .
O4W O 0.2482(10) 0.5206(6) 0.6498(9) 0.039(4) Uani 0.4 1 d . . P . .
H4X H 0.2820 0.5139 0.6184 0.046 Uiso 0.4 1 d R U P . .
H4Y H 0.2254 0.4842 0.6616 0.046 Uiso 0.4 1 d R U P . .
O5W O 0.4742(10) 0.1685(8) 0.5658(6) 0.038(4) Uani 0.4 1 d . . P . .
H5X H 0.4517 0.1571 0.5263 0.045 Uiso 0.4 1 d R U P . .
H5Y H 0.5360 0.1715 0.5690 0.045 Uiso 0.4 1 d R U P . .
O6W O 0.5814(11) 0.0890(8) 0.5619(7) 0.039(3) Uani 0.4 1 d . U P . .
H6X H 0.5520 0.0560 0.5428 0.047 Uiso 0.4 1 d R U P . .
H6Y H 0.6255 0.1019 0.5393 0.047 Uiso 0.4 1 d R U P . .
O7W O 0.5447(10) 0.4790(7) 0.9834(7) 0.034(3) Uani 0.4 1 d . U P . .
H7X H 0.5366 0.4484 1.0107 0.052 Uiso 0.4 1 d R U P . .
H7Y H 0.5969 0.4722 0.9666 0.052 Uiso 0.4 1 d R U P . .
O8W O 0.3833(10) 0.0694(9) 0.6874(7) 0.042(4) Uani 0.4 1 d . . P . .
H8X H 0.3655 0.0337 0.7039 0.050 Uiso 0.4 1 d R U P . .
H8Y H 0.3343 0.0881 0.6655 0.050 Uiso 0.4 1 d R U P . .
O9W O 0.0539(12) 0.1921(8) 0.6645(8) 0.047(4) Uani 0.4 1 d . . P . .
H9X H 0.0242 0.2257 0.6470 0.057 Uiso 0.4 1 d R U P . .
H9Y H 0.0150 0.1692 0.6842 0.057 Uiso 0.4 1 d R U P . .
O10W O 0.5725(11) 0.5781(7) 0.0931(6) 0.036(3) Uani 0.4 1 d . . P . .
H10X H 0.5557 0.5391 0.1016 0.043 Uiso 0.4 1 d R U P . .
H10Y H 0.5483 0.6049 0.1186 0.043 Uiso 0.4 1 d R U P . .
Tb1 Tb 0.76752(3) 0.35992(5) 0.69340(2) 0.02991(10) Uani 1 1 d . . . . .
Tb2 Tb 1.11906(3) 0.66117(5) 0.81237(2) 0.03194(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C6 119.7(8) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C1 C2 C3 121.3(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.9(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C7 125.7(8) . . ?
C1 C6 C7 113.5(8) . . ?
O1 C7 C8 130.6(7) . . ?
O1 C7 C6 114.5(7) . . ?
C8 C7 C6 114.8(8) . . ?
C7 C8 C9 115.8(7) . . ?
C7 C8 H8 122.1 . . ?
C9 C8 H8 122.1 . . ?
O2 C9 C8 122.9(8) . . ?
O2 C9 C10 124.6(7) . . ?
C8 C9 C10 112.5(7) . . ?
C15 C10 C11 121.2(8) . . ?
C15 C10 C9 110.6(7) . . ?
C11 C10 C9 128.1(8) . . ?
C12 C11 C10 118.8(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 117.0(8) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 C12 123.4(9) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 121.4(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 117.7(8) . . ?
C14 C15 H15 121.2 . . ?
C10 C15 H15 121.2 . . ?
C21 C16 C17 121.5(8) . . ?
C21 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 115.9(8) . . ?
C18 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C17 C18 C19 122.5(8) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 119.5(8) . . ?
C20 C21 C22 124.1(8) . . ?
C16 C21 C22 116.4(8) . . ?
O3 C22 C23 131.5(7) . . ?
O3 C22 C21 113.3(7) . . ?
C23 C22 C21 115.2(7) . . ?
C22 C23 C24 113.6(8) . . ?
C22 C23 H23 123.2 . . ?
C24 C23 H23 123.2 . . ?
O4 C24 C23 126.6(8) . . ?
O4 C24 C25 118.4(8) . . ?
C23 C24 C25 113.4(8) . . ?
C26 C25 C30 117.7(9) . . ?
C26 C25 C24 126.2(9) . . ?
C30 C25 C24 116.0(8) . . ?
C27 C26 C25 122.5(9) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 119.9(8) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 117.0(9) . . ?
C29 C28 H28 121.5 . . ?
C27 C28 H28 121.5 . . ?
C30 C29 C28 124.7(9) . . ?
C30 C29 H29 117.6 . . ?
C28 C29 H29 117.6 . . ?
C29 C30 C25 118.1(9) . . ?
C29 C30 H30 120.9 . . ?
C25 C30 H30 120.9 . . ?
C32 C31 C36 118.4(9) . . ?
C32 C31 H31 120.8 . . ?
C36 C31 H31 120.8 . . ?
C31 C32 C33 123.4(9) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 117.5(8) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 121.2(8) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 118.6(8) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 120.7(8) . . ?
C31 C36 C37 115.8(8) . . ?
C35 C36 C37 123.3(9) . . ?
O5 C37 C38 130.9(8) . . ?
O5 C37 C36 113.4(7) . . ?
C38 C37 C36 115.6(8) . . ?
C37 C38 C39 118.8(8) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
O6 C39 C38 124.4(8) . . ?
O6 C39 C40 113.9(7) . . ?
C38 C39 C40 121.6(8) . . ?
C45 C40 C41 116.5(9) . . ?
C45 C40 C39 122.2(8) . . ?
C41 C40 C39 121.1(8) . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 122.9(9) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 118.5(9) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 120.8(8) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 122.0(8) . . ?
C44 C45 H45 119.0 . . ?
C40 C45 H45 119.0 . . ?
C47 C46 C51 121.5(8) . . ?
C47 C46 H46 119.3 . . ?
C51 C46 H46 119.3 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 119.3(9) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 121.1(8) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C50 118.6(8) . . ?
C46 C51 C52 120.8(8) . . ?
C50 C51 C52 120.6(8) . . ?
O7 C52 C53 130.7(8) . . ?
O7 C52 C51 112.0(7) . . ?
C53 C52 C51 117.3(8) . . ?
C54 C53 C52 116.0(8) . . ?
C54 C53 H53 122.0 . . ?
C52 C53 H53 122.0 . . ?
O8 C54 C53 128.6(7) . . ?
O8 C54 C55 113.3(7) . . ?
C53 C54 C55 117.7(7) . . ?
C60 C55 C56 122.1(8) . . ?
C60 C55 C54 116.7(8) . . ?
C56 C55 C54 121.2(8) . . ?
C57 C56 C55 119.8(8) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 119.6(8) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.8(8) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.5(8) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 118.1(8) . . ?
C55 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
C66 C61 C62 119.3(9) . . ?
C66 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 119.2(8) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 122.2(8) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 117.3(8) . . ?
C63 C64 H64 121.4 . . ?
C65 C64 H64 121.4 . . ?
C66 C65 C64 120.3(8) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 121.7(9) . . ?
C65 C66 C67 121.5(8) . . ?
C61 C66 C67 116.7(8) . . ?
O9 C67 C68 126.2(8) . . ?
O9 C67 C66 115.0(7) . . ?
C68 C67 C66 116.4(7) . . ?
C69 C68 C67 118.7(8) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
O10 C69 C68 125.6(7) . . ?
O10 C69 C70 114.1(7) . . ?
C68 C69 C70 120.3(8) . . ?
C75 C70 C71 120.9(8) . . ?
C75 C70 C69 114.7(8) . . ?
C71 C70 C69 124.4(8) . . ?
C70 C71 C72 119.8(8) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C73 C72 C71 119.6(8) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C72 119.5(8) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 121.5(8) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C70 C75 C74 118.6(8) . . ?
C70 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C81 C76 C77 121.9(9) . . ?
C81 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
C76 C77 C78 116.9(8) . . ?
C76 C77 H77 121.5 . . ?
C78 C77 H77 121.5 . . ?
C79 C78 C77 119.4(8) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C80 C79 C78 121.8(9) . . ?
C80 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
C79 C80 C81 121.0(8) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C76 118.6(6) . . ?
C80 C81 C82 123.2(7) . . ?
C76 C81 C82 118.0(7) . . ?
O11 C82 C83 132.2(8) . . ?
O11 C82 C81 106.6(7) . . ?
C83 C82 C81 120.0(8) . . ?
C84 C83 C82 115.8(8) . . ?
C84 C83 H83 122.1 . . ?
C82 C83 H83 122.1 . . ?
O12 C84 C83 126.4(8) . . ?
O12 C84 C85 115.7(7) . . ?
C83 C84 C85 116.0(8) . . ?
C90 C85 C86 117.7(8) . . ?
C90 C85 C84 118.0(8) . . ?
C86 C85 C84 124.1(8) . . ?
C87 C86 C85 123.2(8) . . ?
C87 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
C86 C87 C88 117.0(9) . . ?
C86 C87 H87 121.5 . . ?
C88 C87 H87 121.5 . . ?
C89 C88 C87 121.7(8) . . ?
C89 C88 H88 119.2 . . ?
C87 C88 H88 119.2 . . ?
C90 C89 C88 118.1(8) . . ?
C90 C89 H89 120.9 . . ?
C88 C89 H89 120.9 . . ?
C85 C90 C89 122.2(9) . . ?
C85 C90 H90 118.9 . . ?
C89 C90 H90 118.9 . . ?
C93 C91 H91A 109.5 . . ?
C93 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C93 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C91 113.0(7) . . ?
C94 C93 C96 88.5(6) . . ?
C91 C93 C96 112.9(7) . . ?
C94 C93 C92 120.7(7) . . ?
C91 C93 C92 106.6(7) . . ?
C96 C93 C92 114.7(7) . . ?
C93 C94 C99 109.8(7) . . ?
C93 C94 C95 87.6(6) . . ?
C99 C94 C95 108.4(7) . . ?
C93 C94 H94 115.9 . . ?
C99 C94 H94 115.9 . . ?
C95 C94 H94 115.9 . . ?
C94 C95 C96 86.3(6) . . ?
C94 C95 H95A 114.3 . . ?
C96 C95 H95A 114.3 . . ?
C94 C95 H95B 114.3 . . ?
C96 C95 H95B 114.3 . . ?
H95A C95 H95B 111.4 . . ?
C97 C96 C95 106.2(7) . . ?
C97 C96 C93 110.4(7) . . ?
C95 C96 C93 84.5(6) . . ?
C97 C96 H96 117.0 . . ?
C95 C96 H96 117.0 . . ?
C93 C96 H96 117.0 . . ?
C98 C97 C102 121.5(8) . . ?
C98 C97 C96 115.8(8) . . ?
C102 C97 C96 122.7(8) . . ?
C100 C98 C97 122.0(8) . . ?
C100 C98 C99 120.3(8) . . ?
C97 C98 C99 116.9(8) . . ?
C94 C99 C98 113.0(7) . . ?
C94 C99 H99A 109.0 . . ?
C98 C99 H99A 109.0 . . ?
C94 C99 H99B 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
C98 C100 C101 113.4(7) . . ?
C98 C100 H100 123.3 . . ?
C101 C100 H100 123.3 . . ?
N1 C101 C100 124.9(7) . . ?
N1 C101 C103 114.3(8) . . ?
C100 C101 C103 120.7(8) . . ?
N1 C102 C97 120.2(8) . . ?
N1 C102 H102 119.9 . . ?
C97 C102 H102 119.9 . . ?
N2 C103 C104 122.2(8) . . ?
N2 C103 C101 115.5(8) . . ?
C104 C103 C101 122.0(9) . . ?
N3 C104 C103 118.6(8) . . ?
N3 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
N3 C105 C106 119.2(8) . . ?
N3 C105 C107 117.2(8) . . ?
C106 C105 C107 123.4(8) . . ?
C105 C106 N2 122.2(8) . . ?
C105 C106 H106 118.9 . . ?
N2 C106 H106 118.9 . . ?
C108 C107 N4 125.0(9) . . ?
C108 C107 C105 119.6(10) . . ?
N4 C107 C105 115.3(8) . . ?
C107 C108 C109 115.7(10) . . ?
C107 C108 H108 122.1 . . ?
C109 C108 H108 122.1 . . ?
C110 C109 C108 121.7(9) . . ?
C110 C109 C112 110.2(8) . . ?
C108 C109 C112 128.1(9) . . ?
C109 C110 C111 118.6(9) . . ?
C109 C110 C115 124.4(8) . . ?
C111 C110 C115 116.7(8) . . ?
N4 C111 C110 121.7(9) . . ?
N4 C111 H111 119.1 . . ?
C110 C111 H111 119.1 . . ?
C109 C112 C113 116.0(8) . . ?
C109 C112 H11A 108.3 . . ?
C113 C112 H11A 108.3 . . ?
C109 C112 H11B 108.3 . . ?
C113 C112 H11B 108.3 . . ?
H11A C112 H11B 107.4 . . ?
C114 C113 C116 90.7(7) . . ?
C114 C113 C112 98.9(7) . . ?
C116 C113 C112 108.8(6) . . ?
C114 C113 H113 118.0 . . ?
C116 C113 H113 118.0 . . ?
C112 C113 H113 118.0 . . ?
C113 C114 C115 86.7(6) . . ?
C113 C114 H11C 114.2 . . ?
C115 C114 H11C 114.2 . . ?
C113 C114 H11D 114.2 . . ?
C115 C114 H11D 114.2 . . ?
H11C C114 H11D 111.4 . . ?
C110 C115 C114 103.0(7) . . ?
C110 C115 C116 103.6(6) . . ?
C114 C115 C116 88.5(6) . . ?
C110 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C116 C115 H115 118.9 . . ?
C113 C116 C117 118.7(8) . . ?
C113 C116 C118 107.5(6) . . ?
C117 C116 C118 110.2(7) . . ?
C113 C116 C115 86.1(6) . . ?
C117 C116 C115 124.0(7) . . ?
C118 C116 C115 107.5(7) . . ?
C116 C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C116 C117 H11G 109.5 . . ?
H11E C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
C116 C118 H11H 109.5 . . ?
C116 C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
H11H C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C102 N1 C101 117.9(7) . . ?
C102 N1 Tb2 118.7(6) . . ?
C101 N1 Tb2 119.9(5) . . ?
C103 N2 C106 115.8(7) . . ?
C103 N2 Tb2 120.5(6) . . ?
C106 N2 Tb2 121.8(5) . . ?
C105 N3 C104 121.6(8) . . ?
C105 N3 Tb1 122.0(6) . . ?
C104 N3 Tb1 116.4(6) . . ?
C111 N4 C107 117.1(8) . . ?
C111 N4 Tb1 116.9(6) . . ?
C107 N4 Tb1 123.4(6) . . ?
C7 O1 Tb1 137.9(4) . . ?
C9 O2 Tb1 143.2(4) . . ?
C22 O3 Tb1 135.1(4) . . ?
C24 O4 Tb1 131.9(5) . . ?
C37 O5 Tb1 134.8(4) . . ?
C39 O6 Tb1 138.2(4) . . ?
C52 O7 Tb2 125.9(4) . . ?
C54 O8 Tb2 126.5(4) . . ?
C67 O9 Tb2 135.4(4) . . ?
C69 O10 Tb2 129.4(4) . . ?
C82 O11 Tb2 131.4(5) . . ?
C84 O12 Tb2 136.0(5) . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4X O4W H4Y 109.5 . . ?
H5X O5W H5Y 109.5 . . ?
H6X O6W H6Y 109.5 . . ?
H7X O7W H7Y 109.5 . . ?
H8X O8W H8Y 109.5 . . ?
H9X O9W H9Y 109.5 . . ?
H10X O10W H10Y 109.5 . . ?
O4 Tb1 O6 72.7(2) . . ?
O4 Tb1 O1 87.64(19) . . ?
O6 Tb1 O1 135.0(2) . . ?
O4 Tb1 O2 83.75(19) . . ?
O6 Tb1 O2 68.58(19) . . ?
O1 Tb1 O2 69.28(19) . . ?
O4 Tb1 O5 102.32(19) . . ?
O6 Tb1 O5 72.0(2) . . ?
O1 Tb1 O5 153.0(2) . . ?
O2 Tb1 O5 136.1(2) . . ?
O4 Tb1 O3 72.4(2) . . ?
O6 Tb1 O3 133.5(2) . . ?
O1 Tb1 O3 72.5(2) . . ?
O2 Tb1 O3 135.3(2) . . ?
O5 Tb1 O3 86.6(2) . . ?
O4 Tb1 N4 153.0(2) . . ?
O6 Tb1 N4 80.5(2) . . ?
O1 Tb1 N4 110.1(2) . . ?
O2 Tb1 N4 83.9(2) . . ?
O5 Tb1 N4 71.2(2) . . ?
O3 Tb1 N4 131.4(2) . . ?
O4 Tb1 N3 145.6(2) . . ?
O6 Tb1 N3 135.0(2) . . ?
O1 Tb1 N3 82.0(2) . . ?
O2 Tb1 N3 122.0(2) . . ?
O5 Tb1 N3 75.6(2) . . ?
O3 Tb1 N3 73.3(2) . . ?
N4 Tb1 N3 59.8(2) . . ?
O7 Tb2 O9 80.2(2) . . ?
O7 Tb2 O12 141.1(2) . . ?
O9 Tb2 O12 112.4(2) . . ?
O7 Tb2 O10 140.8(2) . . ?
O9 Tb2 O10 73.72(19) . . ?
O12 Tb2 O10 77.03(19) . . ?
O7 Tb2 O8 73.1(2) . . ?
O9 Tb2 O8 85.4(2) . . ?
O12 Tb2 O8 141.6(2) . . ?
O10 Tb2 O8 76.1(2) . . ?
O7 Tb2 O11 73.4(2) . . ?
O9 Tb2 O11 79.2(2) . . ?
O12 Tb2 O11 73.38(19) . . ?
O10 Tb2 O11 127.75(19) . . ?
O8 Tb2 O11 144.91(19) . . ?
O7 Tb2 N1 77.7(2) . . ?
O9 Tb2 N1 151.6(2) . . ?
O12 Tb2 N1 75.9(2) . . ?
O10 Tb2 N1 134.1(2) . . ?
O8 Tb2 N1 104.8(2) . . ?
O11 Tb2 N1 77.6(2) . . ?
O7 Tb2 N2 115.0(2) . . ?
O9 Tb2 N2 145.9(2) . . ?
O12 Tb2 N2 75.8(2) . . ?
O10 Tb2 N2 76.3(2) . . ?
O8 Tb2 N2 71.7(2) . . ?
O11 Tb2 N2 133.4(2) . . ?
N1 Tb2 N2 61.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(12) . ?
C1 C6 1.387(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.481(11) . ?
C7 O1 1.205(9) . ?
C7 C8 1.449(13) . ?
C8 C9 1.449(11) . ?
C8 H8 0.9300 . ?
C9 O2 1.233(7) . ?
C9 C10 1.469(12) . ?
C10 C15 1.385(12) . ?
C10 C11 1.421(11) . ?
C11 C12 1.415(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.379(13) . ?
C16 C17 1.451(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.518(12) . ?
C22 O3 1.226(9) . ?
C22 C23 1.402(12) . ?
C23 C24 1.466(13) . ?
C23 H23 0.9300 . ?
C24 O4 1.289(9) . ?
C24 C25 1.486(13) . ?
C25 C26 1.384(13) . ?
C25 C30 1.445(13) . ?
C26 C27 1.369(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.333(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.369(12) . ?
C31 C36 1.386(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.402(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.409(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.525(11) . ?
C37 O5 1.246(8) . ?
C37 C38 1.387(13) . ?
C38 C39 1.446(12) . ?
C38 H38 0.9300 . ?
C39 O6 1.299(8) . ?
C39 C40 1.454(13) . ?
C40 C45 1.428(13) . ?
C40 C41 1.435(13) . ?
C41 C42 1.386(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.375(13) . ?
C46 C51 1.386(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.407(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.531(13) . ?
C52 O7 1.321(9) . ?
C52 C53 1.413(11) . ?
C53 C54 1.411(12) . ?
C53 H53 0.9300 . ?
C54 O8 1.326(9) . ?
C54 C55 1.512(12) . ?
C55 C60 1.359(12) . ?
C55 C56 1.372(12) . ?
C56 C57 1.355(12) . ?
C56 H56 0.9300 . ?
C57 C58 1.404(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.358(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.402(12) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.387(13) . ?
C61 C62 1.406(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.383(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.415(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.411(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.380(13) . ?
C65 H65 0.9300 . ?
C66 C67 1.500(12) . ?
C67 O9 1.193(9) . ?
C67 C68 1.444(12) . ?
C68 C69 1.442(13) . ?
C68 H68 0.9300 . ?
C69 O10 1.276(10) . ?
C69 C70 1.491(11) . ?
C70 C75 1.376(12) . ?
C70 C71 1.379(12) . ?
C71 C72 1.390(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.381(13) . ?
C72 H72 0.9300 . ?
C73 C74 1.378(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.379(12) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C81 1.387(9) . ?
C76 C77 1.415(13) . ?
C76 H76 0.9300 . ?
C77 C78 1.418(13) . ?
C77 H77 0.9300 . ?
C78 C79 1.389(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.348(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.385(9) . ?
C80 H80 0.9300 . ?
C81 C82 1.486(12) . ?
C82 O11 1.285(10) . ?
C82 C83 1.433(12) . ?
C83 C84 1.369(12) . ?
C83 H83 0.9300 . ?
C84 O12 1.336(10) . ?
C84 C85 1.497(12) . ?
C85 C90 1.362(12) . ?
C85 C86 1.405(12) . ?
C86 C87 1.363(12) . ?
C86 H86 0.9300 . ?
C87 C88 1.409(12) . ?
C87 H87 0.9300 . ?
C88 C89 1.389(12) . ?
C88 H88 0.9300 . ?
C89 C90 1.390(13) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C93 1.494(11) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.562(11) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.486(11) . ?
C93 C96 1.563(12) . ?
C94 C99 1.502(12) . ?
C94 C95 1.549(12) . ?
C94 H94 0.9800 . ?
C95 C96 1.561(11) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.522(12) . ?
C96 H96 0.9800 . ?
C97 C98 1.399(12) . ?
C97 C102 1.399(12) . ?
C98 C100 1.384(12) . ?
C98 C99 1.527(12) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 C101 1.464(12) . ?
C100 H100 0.9300 . ?
C101 N1 1.394(11) . ?
C101 C103 1.479(12) . ?
C102 N1 1.357(10) . ?
C102 H102 0.9300 . ?
C103 N2 1.328(12) . ?
C103 C104 1.397(12) . ?
C104 N3 1.344(12) . ?
C104 H104 0.9300 . ?
C105 N3 1.318(11) . ?
C105 C106 1.354(12) . ?
C105 C107 1.471(12) . ?
C106 N2 1.406(11) . ?
C106 H106 0.9300 . ?
C107 C108 1.321(13) . ?
C107 N4 1.357(12) . ?
C108 C109 1.403(14) . ?
C108 H108 0.9300 . ?
C109 C110 1.298(14) . ?
C109 C112 1.535(12) . ?
C110 C111 1.407(13) . ?
C110 C115 1.536(12) . ?
C111 N4 1.300(11) . ?
C111 H111 0.9300 . ?
C112 C113 1.552(11) . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C113 C114 1.519(12) . ?
C113 C116 1.528(12) . ?
C113 H113 0.9800 . ?
C114 C115 1.550(12) . ?
C114 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C115 C116 1.558(11) . ?
C115 H115 0.9800 . ?
C116 C117 1.531(12) . ?
C116 C118 1.535(12) . ?
C117 H11E 0.9600 . ?
C117 H11F 0.9600 . ?
C117 H11G 0.9600 . ?
C118 H11H 0.9600 . ?
C118 H11I 0.9600 . ?
C118 H11J 0.9600 . ?
N1 Tb2 2.549(7) . ?
N2 Tb2 2.590(7) . ?
N3 Tb1 2.693(8) . ?
N4 Tb1 2.633(7) . ?
O1 Tb1 2.323(5) . ?
O2 Tb1 2.344(5) . ?
O3 Tb1 2.364(5) . ?
O4 Tb1 2.294(6) . ?
O5 Tb1 2.354(5) . ?
O6 Tb1 2.323(5) . ?
O7 Tb2 2.284(6) . ?
O8 Tb2 2.332(6) . ?
O9 Tb2 2.295(6) . ?
O10 Tb2 2.315(5) . ?
O11 Tb2 2.353(6) . ?
O12 Tb2 2.305(5) . ?
O1W H1X 0.8500 . ?
O1W H1Y 0.8500 . ?
O2W H2X 0.8498 . ?
O2W H2Y 0.8499 . ?
O3W H3X 0.8502 . ?
O3W H3Y 0.8498 . ?
O4W H4X 0.8500 . ?
O4W H4Y 0.8502 . ?
O5W H5X 0.8500 . ?
O5W H5Y 0.8500 . ?
O6W H6X 0.8501 . ?
O6W H6Y 0.8501 . ?
O7W H7X 0.8499 . ?
O7W H7Y 0.8501 . ?
O8W H8X 0.8498 . ?
O8W H8Y 0.8499 . ?
O9W H9X 0.8500 . ?
O9W H9Y 0.8499 . ?
O10W H10X 0.8500 . ?
O10W H10Y 0.8500 . ?
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
C6 C1 C2 C3 0.8(14) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C3 C4 C5 C6 -0.7(13) . . . . ?
C4 C5 C6 C1 1.2(14) . . . . ?
C4 C5 C6 C7 -166.6(9) . . . . ?
C2 C1 C6 C5 -1.3(14) . . . . ?
C2 C1 C6 C7 167.9(9) . . . . ?
C5 C6 C7 O1 166.0(9) . . . . ?
C1 C6 C7 O1 -2.4(13) . . . . ?
C5 C6 C7 C8 -15.0(15) . . . . ?
C1 C6 C7 C8 176.5(9) . . . . ?
O1 C7 C8 C9 -2.2(16) . . . . ?
C6 C7 C8 C9 179.1(8) . . . . ?
C7 C8 C9 O2 -2.3(13) . . . . ?
C7 C8 C9 C10 179.6(8) . . . . ?
O2 C9 C10 C15 11.4(12) . . . . ?
C8 C9 C10 C15 -170.5(8) . . . . ?
O2 C9 C10 C11 -169.4(8) . . . . ?
C8 C9 C10 C11 8.7(13) . . . . ?
C15 C10 C11 C12 1.3(14) . . . . ?
C9 C10 C11 C12 -177.9(9) . . . . ?
C10 C11 C12 C13 5.3(13) . . . . ?
C11 C12 C13 C14 -8.1(14) . . . . ?
C12 C13 C14 C15 4.1(15) . . . . ?
C13 C14 C15 C10 2.8(13) . . . . ?
C11 C10 C15 C14 -5.4(13) . . . . ?
C9 C10 C15 C14 173.9(7) . . . . ?
C21 C16 C17 C18 1.0(13) . . . . ?
C16 C17 C18 C19 -0.8(12) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C21 -0.5(13) . . . . ?
C19 C20 C21 C16 0.8(13) . . . . ?
C19 C20 C21 C22 -178.4(8) . . . . ?
C17 C16 C21 C20 -1.1(14) . . . . ?
C17 C16 C21 C22 178.1(8) . . . . ?
C20 C21 C22 O3 144.2(8) . . . . ?
C16 C21 C22 O3 -34.9(10) . . . . ?
C20 C21 C22 C23 -33.9(11) . . . . ?
C16 C21 C22 C23 147.0(8) . . . . ?
O3 C22 C23 C24 6.2(13) . . . . ?
C21 C22 C23 C24 -176.1(7) . . . . ?
C22 C23 C24 O4 -28.0(12) . . . . ?
C22 C23 C24 C25 166.4(7) . . . . ?
O4 C24 C25 C26 -147.1(8) . . . . ?
C23 C24 C25 C26 19.8(12) . . . . ?
O4 C24 C25 C30 37.3(11) . . . . ?
C23 C24 C25 C30 -155.9(8) . . . . ?
C30 C25 C26 C27 1.1(13) . . . . ?
C24 C25 C26 C27 -174.5(8) . . . . ?
C25 C26 C27 C28 -0.3(13) . . . . ?
C26 C27 C28 C29 -1.1(12) . . . . ?
C27 C28 C29 C30 1.7(13) . . . . ?
C28 C29 C30 C25 -0.9(14) . . . . ?
C26 C25 C30 C29 -0.5(13) . . . . ?
C24 C25 C30 C29 175.5(8) . . . . ?
C36 C31 C32 C33 3.5(13) . . . . ?
C31 C32 C33 C34 -2.4(13) . . . . ?
C32 C33 C34 C35 1.9(13) . . . . ?
C33 C34 C35 C36 -2.5(13) . . . . ?
C32 C31 C36 C35 -3.9(13) . . . . ?
C32 C31 C36 C37 -179.9(8) . . . . ?
C34 C35 C36 C31 3.5(13) . . . . ?
C34 C35 C36 C37 179.2(8) . . . . ?
C31 C36 C37 O5 4.0(11) . . . . ?
C35 C36 C37 O5 -171.8(8) . . . . ?
C31 C36 C37 C38 -179.5(8) . . . . ?
C35 C36 C37 C38 4.6(12) . . . . ?
O5 C37 C38 C39 -0.5(14) . . . . ?
C36 C37 C38 C39 -176.2(8) . . . . ?
C37 C38 C39 O6 1.1(13) . . . . ?
C37 C38 C39 C40 178.0(8) . . . . ?
O6 C39 C40 C45 -16.1(12) . . . . ?
C38 C39 C40 C45 166.7(9) . . . . ?
O6 C39 C40 C41 161.1(7) . . . . ?
C38 C39 C40 C41 -16.1(13) . . . . ?
C45 C40 C41 C42 -1.3(13) . . . . ?
C39 C40 C41 C42 -178.6(9) . . . . ?
C40 C41 C42 C43 1.0(16) . . . . ?
C41 C42 C43 C44 -1.3(15) . . . . ?
C42 C43 C44 C45 1.9(13) . . . . ?
C43 C44 C45 C40 -2.3(14) . . . . ?
C41 C40 C45 C44 2.0(13) . . . . ?
C39 C40 C45 C44 179.3(8) . . . . ?
C51 C46 C47 C48 -3.1(13) . . . . ?
C46 C47 C48 C49 1.8(14) . . . . ?
C47 C48 C49 C50 -0.5(14) . . . . ?
C48 C49 C50 C51 0.5(14) . . . . ?
C47 C46 C51 C50 3.0(14) . . . . ?
C47 C46 C51 C52 -179.3(8) . . . . ?
C49 C50 C51 C46 -1.7(14) . . . . ?
C49 C50 C51 C52 -179.4(8) . . . . ?
C46 C51 C52 O7 -29.7(11) . . . . ?
C50 C51 C52 O7 147.9(8) . . . . ?
C46 C51 C52 C53 150.3(8) . . . . ?
C50 C51 C52 C53 -32.0(12) . . . . ?
O7 C52 C53 C54 -0.4(13) . . . . ?
C51 C52 C53 C54 179.6(8) . . . . ?
C52 C53 C54 O8 -0.4(13) . . . . ?
C52 C53 C54 C55 172.2(8) . . . . ?
O8 C54 C55 C60 12.2(11) . . . . ?
C53 C54 C55 C60 -161.5(8) . . . . ?
O8 C54 C55 C56 -167.7(7) . . . . ?
C53 C54 C55 C56 18.6(13) . . . . ?
C60 C55 C56 C57 -0.4(13) . . . . ?
C54 C55 C56 C57 179.5(8) . . . . ?
C55 C56 C57 C58 1.0(12) . . . . ?
C56 C57 C58 C59 -2.2(12) . . . . ?
C57 C58 C59 C60 2.7(13) . . . . ?
C56 C55 C60 C59 0.8(13) . . . . ?
C54 C55 C60 C59 -179.1(8) . . . . ?
C58 C59 C60 C55 -2.0(13) . . . . ?
C66 C61 C62 C63 1.4(14) . . . . ?
C61 C62 C63 C64 0.8(14) . . . . ?
C62 C63 C64 C65 -3.3(13) . . . . ?
C63 C64 C65 C66 3.7(12) . . . . ?
C64 C65 C66 C61 -1.6(13) . . . . ?
C64 C65 C66 C67 -178.1(8) . . . . ?
C62 C61 C66 C65 -1.0(14) . . . . ?
C62 C61 C66 C67 175.7(8) . . . . ?
C65 C66 C67 O9 -179.9(7) . . . . ?
C61 C66 C67 O9 3.5(11) . . . . ?
C65 C66 C67 C68 -16.4(12) . . . . ?
C61 C66 C67 C68 166.9(8) . . . . ?
O9 C67 C68 C69 -23.2(13) . . . . ?
C66 C67 C68 C69 175.5(7) . . . . ?
C67 C68 C69 O10 6.2(13) . . . . ?
C67 C68 C69 C70 -175.8(8) . . . . ?
O10 C69 C70 C75 -27.3(10) . . . . ?
C68 C69 C70 C75 154.6(8) . . . . ?
O10 C69 C70 C71 150.3(8) . . . . ?
C68 C69 C70 C71 -27.8(13) . . . . ?
C75 C70 C71 C72 3.6(13) . . . . ?
C69 C70 C71 C72 -173.8(8) . . . . ?
C70 C71 C72 C73 -2.4(13) . . . . ?
C71 C72 C73 C74 -0.2(13) . . . . ?
C72 C73 C74 C75 1.8(12) . . . . ?
C71 C70 C75 C74 -2.1(13) . . . . ?
C69 C70 C75 C74 175.6(7) . . . . ?
C73 C74 C75 C70 -0.7(12) . . . . ?
C81 C76 C77 C78 -5.0(12) . . . . ?
C76 C77 C78 C79 6.2(13) . . . . ?
C77 C78 C79 C80 -5.3(13) . . . . ?
C78 C79 C80 C81 2.8(13) . . . . ?
C79 C80 C81 C76 -1.4(10) . . . . ?
C79 C80 C81 C82 -176.7(6) . . . . ?
C77 C76 C81 C80 2.6(10) . . . . ?
C77 C76 C81 C82 178.2(6) . . . . ?
C80 C81 C82 O11 -179.8(7) . . . . ?
C76 C81 C82 O11 4.8(10) . . . . ?
C80 C81 C82 C83 -10.8(12) . . . . ?
C76 C81 C82 C83 173.8(7) . . . . ?
O11 C82 C83 C84 -20.0(14) . . . . ?
C81 C82 C83 C84 174.3(7) . . . . ?
C82 C83 C84 O12 23.6(12) . . . . ?
C82 C83 C84 C85 -173.1(7) . . . . ?
O12 C84 C85 C90 -4.0(11) . . . . ?
C83 C84 C85 C90 -169.1(8) . . . . ?
O12 C84 C85 C86 171.9(8) . . . . ?
C83 C84 C85 C86 6.8(12) . . . . ?
C90 C85 C86 C87 2.4(13) . . . . ?
C84 C85 C86 C87 -173.6(8) . . . . ?
C85 C86 C87 C88 -2.3(13) . . . . ?
C86 C87 C88 C89 1.8(12) . . . . ?
C87 C88 C89 C90 -1.4(12) . . . . ?
C86 C85 C90 C89 -1.9(13) . . . . ?
C84 C85 C90 C89 174.3(7) . . . . ?
C88 C89 C90 C85 1.5(13) . . . . ?
C91 C93 C94 C99 -164.3(7) . . . . ?
C96 C93 C94 C99 81.4(7) . . . . ?
C92 C93 C94 C99 -36.6(10) . . . . ?
C91 C93 C94 C95 87.0(8) . . . . ?
C96 C93 C94 C95 -27.2(6) . . . . ?
C92 C93 C94 C95 -145.3(8) . . . . ?
C93 C94 C95 C96 27.3(6) . . . . ?
C99 C94 C95 C96 -82.8(7) . . . . ?
C94 C95 C96 C97 83.7(7) . . . . ?
C94 C95 C96 C93 -26.0(6) . . . . ?
C94 C93 C96 C97 -78.1(7) . . . . ?
C91 C93 C96 C97 167.5(7) . . . . ?
C92 C93 C96 C97 45.2(9) . . . . ?
C94 C93 C96 C95 27.1(6) . . . . ?
C91 C93 C96 C95 -87.2(7) . . . . ?
C92 C93 C96 C95 150.4(7) . . . . ?
C95 C96 C97 C98 -45.3(10) . . . . ?
C93 C96 C97 C98 44.8(10) . . . . ?
C95 C96 C97 C102 136.3(8) . . . . ?
C93 C96 C97 C102 -133.6(8) . . . . ?
C102 C97 C98 C100 3.5(13) . . . . ?
C96 C97 C98 C100 -175.0(8) . . . . ?
C102 C97 C98 C99 173.5(8) . . . . ?
C96 C97 C98 C99 -4.9(11) . . . . ?
C93 C94 C99 C98 -51.9(10) . . . . ?
C95 C94 C99 C98 42.2(10) . . . . ?
C100 C98 C99 C94 177.1(8) . . . . ?
C97 C98 C99 C94 6.9(11) . . . . ?
C97 C98 C100 C101 -3.4(12) . . . . ?
C99 C98 C100 C101 -173.1(7) . . . . ?
C98 C100 C101 N1 1.3(12) . . . . ?
C98 C100 C101 C103 -175.5(8) . . . . ?
C98 C97 C102 N1 -1.1(13) . . . . ?
C96 C97 C102 N1 177.3(8) . . . . ?
N1 C101 C103 N2 0.9(11) . . . . ?
C100 C101 C103 N2 178.0(7) . . . . ?
N1 C101 C103 C104 -173.0(8) . . . . ?
C100 C101 C103 C104 4.1(13) . . . . ?
N2 C103 C104 N3 -3.6(13) . . . . ?
C101 C103 C104 N3 169.9(8) . . . . ?
N3 C105 C106 N2 -6.2(13) . . . . ?
C107 C105 C106 N2 168.2(9) . . . . ?
N3 C105 C107 C108 -174.5(9) . . . . ?
C106 C105 C107 C108 11.0(15) . . . . ?
N3 C105 C107 N4 4.2(13) . . . . ?
C106 C105 C107 N4 -170.3(9) . . . . ?
N4 C107 C108 C109 -0.6(16) . . . . ?
C105 C107 C108 C109 178.0(9) . . . . ?
C107 C108 C109 C110 1.0(14) . . . . ?
C107 C108 C109 C112 177.9(9) . . . . ?
C108 C109 C110 C111 -2.7(14) . . . . ?
C112 C109 C110 C111 180.0(8) . . . . ?
C108 C109 C110 C115 -175.9(8) . . . . ?
C112 C109 C110 C115 6.8(12) . . . . ?
C109 C110 C111 N4 4.1(14) . . . . ?
C115 C110 C111 N4 177.9(8) . . . . ?
C110 C109 C112 C113 -12.6(11) . . . . ?
C108 C109 C112 C113 170.3(9) . . . . ?
C109 C112 C113 C114 58.2(9) . . . . ?
C109 C112 C113 C116 -35.6(10) . . . . ?
C116 C113 C114 C115 21.5(6) . . . . ?
C112 C113 C114 C115 -87.6(6) . . . . ?
C109 C110 C115 C114 -45.6(11) . . . . ?
C111 C110 C115 C114 141.0(8) . . . . ?
C109 C110 C115 C116 46.0(11) . . . . ?
C111 C110 C115 C116 -127.4(8) . . . . ?
C113 C114 C115 C110 82.5(7) . . . . ?
C113 C114 C115 C116 -21.1(6) . . . . ?
C114 C113 C116 C117 -148.4(7) . . . . ?
C112 C113 C116 C117 -48.8(10) . . . . ?
C114 C113 C116 C118 85.7(8) . . . . ?
C112 C113 C116 C118 -174.7(7) . . . . ?
C114 C113 C116 C115 -21.4(6) . . . . ?
C112 C113 C116 C115 78.2(7) . . . . ?
C110 C115 C116 C113 -82.0(7) . . . . ?
C114 C115 C116 C113 21.0(6) . . . . ?
C110 C115 C116 C117 40.3(12) . . . . ?
C114 C115 C116 C117 143.3(9) . . . . ?
C110 C115 C116 C118 170.8(7) . . . . ?
C114 C115 C116 C118 -86.2(7) . . . . ?
C97 C102 N1 C101 -1.0(12) . . . . ?
C97 C102 N1 Tb2 -160.0(6) . . . . ?
C100 C101 N1 C102 0.8(12) . . . . ?
C103 C101 N1 C102 177.8(7) . . . . ?
C100 C101 N1 Tb2 159.6(6) . . . . ?
C103 C101 N1 Tb2 -23.4(9) . . . . ?
C104 C103 N2 C106 0.1(12) . . . . ?
C101 C103 N2 C106 -173.8(7) . . . . ?
C104 C103 N2 Tb2 -164.4(6) . . . . ?
C101 C103 N2 Tb2 21.7(10) . . . . ?
C105 C106 N2 C103 4.9(12) . . . . ?
C105 C106 N2 Tb2 169.1(6) . . . . ?
C106 C105 N3 C104 2.4(13) . . . . ?
C107 C105 N3 C104 -172.3(8) . . . . ?
C106 C105 N3 Tb1 -176.8(6) . . . . ?
C107 C105 N3 Tb1 8.4(11) . . . . ?
C103 C104 N3 C105 2.4(13) . . . . ?
C103 C104 N3 Tb1 -178.4(6) . . . . ?
C110 C111 N4 C107 -3.7(14) . . . . ?
C110 C111 N4 Tb1 -166.0(7) . . . . ?
C108 C107 N4 C111 2.0(16) . . . . ?
C105 C107 N4 C111 -176.7(8) . . . . ?
C108 C107 N4 Tb1 163.1(8) . . . . ?
C105 C107 N4 Tb1 -15.6(12) . . . . ?
C8 C7 O1 Tb1 7.2(16) . . . . ?
C6 C7 O1 Tb1 -174.1(4) . . . . ?
C8 C9 O2 Tb1 2.6(12) . . . . ?
C10 C9 O2 Tb1 -179.5(5) . . . . ?
C23 C22 O3 Tb1 0.8(12) . . . . ?
C21 C22 O3 Tb1 -176.9(4) . . . . ?
C23 C24 O4 Tb1 43.4(11) . . . . ?
C25 C24 O4 Tb1 -151.6(5) . . . . ?
C38 C37 O5 Tb1 -7.9(13) . . . . ?
C36 C37 O5 Tb1 167.9(4) . . . . ?
C38 C39 O6 Tb1 7.2(12) . . . . ?
C40 C39 O6 Tb1 -169.9(4) . . . . ?
C53 C52 O7 Tb2 33.5(11) . . . . ?
C51 C52 O7 Tb2 -146.5(5) . . . . ?
C53 C54 O8 Tb2 -31.6(12) . . . . ?
C55 C54 O8 Tb2 155.6(5) . . . . ?
C68 C67 O9 Tb2 2.7(12) . . . . ?
C66 C67 O9 Tb2 164.3(4) . . . . ?
C68 C69 O10 Tb2 28.9(10) . . . . ?
C70 C69 O10 Tb2 -149.1(5) . . . . ?
C83 C82 O11 Tb2 14.9(14) . . . . ?
C81 C82 O11 Tb2 -178.1(5) . . . . ?
C83 C84 O12 Tb2 -25.1(12) . . . . ?
C85 C84 O12 Tb2 171.6(5) . . . . ?
