#------------------------------------------------------------------------------
#$Date: 2021-09-28 23:59:14 +0200 (Tue 28 de Sep de 2021) $
#$Revision: 269339 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/90/7129008.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_7129008
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Okubo, Miku'
'Ikeda, Mari'
'Habata, Yoichi'
_publ_section_title
;
 Luminescence switch based on the acid/base induced reversibility of
 covalent bonds in lanthanide(III) complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04567A
_journal_year                    2021
_chemical_formula_sum            'C32 H37 N8 O10 Tb'
_chemical_formula_weight         852.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1224(11)
_cell_length_b                   25.0927(18)
_cell_length_c                   18.9394(13)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.34
_cell_volume                     7035.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54575
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.436
_diffrn_reflns_theta_min         1.425
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         21063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+11.8140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16398
_reflns_number_total             21063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04567a2.cif
_cod_data_source_block           TbLQ
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129008
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.819
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7761(2) 0.59601(13) 0.79469(19) 0.0183(6) Uani 1 1 d . . . . .
H1A H 0.813317 0.617537 0.839983 0.022 Uiso 1 1 calc R U . . .
H1B H 0.716652 0.589653 0.797077 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7638(2) 0.62523(12) 0.72254(19) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.7884(2) 0.65845(12) 0.62723(17) 0.0155(6) Uani 1 1 d . . . . .
C4 C 0.8215(2) 0.67530(14) 0.57304(19) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.878827 0.663794 0.575792 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7685(2) 0.70914(14) 0.5154(2) 0.0242(7) Uani 1 1 d . . . . .
H5 H 0.790307 0.721105 0.478300 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6829(2) 0.72652(14) 0.5099(2) 0.0249(7) Uani 1 1 d . . . . .
H6 H 0.648100 0.749652 0.469242 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6490(2) 0.71021(14) 0.5631(2) 0.0221(7) Uani 1 1 d . . . . .
H7 H 0.591538 0.721611 0.560080 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7033(2) 0.67627(13) 0.62139(18) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.7558(2) 0.50630(13) 0.74127(18) 0.0188(6) Uani 1 1 d . . . . .
H9A H 0.697121 0.524567 0.714832 0.023 Uiso 1 1 calc R U . . .
H9B H 0.746015 0.476367 0.771169 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7864(2) 0.48436(12) 0.68207(18) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.8595(2) 0.46869(12) 0.60981(18) 0.0170(6) Uani 1 1 d . . . . .
C12 C 0.9205(2) 0.46712(13) 0.57441(18) 0.0194(6) Uani 1 1 d . . . . .
H12 H 0.970086 0.491048 0.588690 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9058(2) 0.42922(14) 0.51750(19) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.946253 0.427106 0.492304 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8324(3) 0.39384(14) 0.4963(2) 0.0271(8) Uani 1 1 d . . . . .
H14 H 0.824691 0.368124 0.457374 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7711(3) 0.39551(14) 0.5305(2) 0.0281(8) Uani 1 1 d . . . . .
H15 H 0.721398 0.371636 0.515995 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7857(2) 0.43375(13) 0.58712(19) 0.0216(7) Uani 1 1 d . . . . .
C17 C 0.8602(2) 0.52283(13) 0.87453(18) 0.0191(6) Uani 1 1 d . . . . .
H17 H 0.896223 0.551519 0.910093 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8069(3) 0.5216(2) 0.9755(2) 0.0426(11) Uani 1 1 d . . . . .
H18A H 0.866412 0.508711 1.010496 0.064 Uiso 1 1 calc R U . . .
H18B H 0.760186 0.505961 0.989914 0.064 Uiso 1 1 calc R U . . .
H18C H 0.804985 0.560532 0.978822 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9233(2) 0.47722(13) 0.87726(18) 0.0183(6) Uani 1 1 d . . . . .
C20 C 0.9279(2) 0.42956(14) 0.9189(2) 0.0251(7) Uani 1 1 d . . . . .
H20 H 0.889851 0.424266 0.945821 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9888(2) 0.39133(14) 0.9192(2) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.993173 0.359179 0.946952 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0449(2) 0.39906(14) 0.8791(2) 0.0236(7) Uani 1 1 d . . . . .
C23 C 1.1098(3) 0.36178(15) 0.8762(2) 0.0303(8) Uani 1 1 d . . . . .
H23 H 1.117840 0.328669 0.902393 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1606(3) 0.37418(15) 0.8351(2) 0.0320(9) Uani 1 1 d . . . . .
H24 H 1.204700 0.349383 0.834239 0.038 Uiso 1 1 calc R U . . .
C25 C 1.1499(2) 0.42223(14) 0.7941(2) 0.0260(7) Uani 1 1 d . . . . .
H25 H 1.186037 0.428872 0.765754 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0874(2) 0.45998(13) 0.79459(19) 0.0191(6) Uani 1 1 d . . . . .
C27 C 1.0352(2) 0.44792(13) 0.83824(19) 0.0187(6) Uani 1 1 d . . . . .
C28 C 0.2810(2) 0.60144(14) 0.7931(2) 0.0222(7) Uani 1 1 d . . . . .
H28A H 0.222092 0.608774 0.796004 0.027 Uiso 1 1 calc R U . . .
H28B H 0.320169 0.583487 0.841407 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2671(2) 0.56558(13) 0.72692(19) 0.0196(6) Uani 1 1 d . . . . .
C30 C 0.2897(2) 0.52005(13) 0.63908(19) 0.0202(6) Uani 1 1 d . . . . .
C31 C 0.3191(2) 0.49773(13) 0.58534(19) 0.0217(7) Uani 1 1 d . . . . .
H31 H 0.369725 0.511770 0.577902 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2716(2) 0.45446(14) 0.5434(2) 0.0265(7) Uani 1 1 d . . . . .
H32 H 0.290266 0.438750 0.506450 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1969(2) 0.43307(14) 0.5537(2) 0.0270(7) Uani 1 1 d . . . . .
H33 H 0.166652 0.403070 0.524080 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1661(2) 0.45463(14) 0.6060(2) 0.0236(7) Uani 1 1 d . . . . .
H34 H 0.115160 0.440546 0.612983 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2139(2) 0.49798(13) 0.64777(19) 0.0197(6) Uani 1 1 d . . . . .
C36 C 0.2543(2) 0.68904(14) 0.7336(2) 0.0243(7) Uani 1 1 d . . . . .
H36A H 0.252596 0.721407 0.762886 0.029 Uiso 1 1 calc R U . . .
H36B H 0.194285 0.671789 0.716506 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2701(2) 0.70553(13) 0.6641(2) 0.0206(7) Uani 1 1 d . . . . .
C38 C 0.3280(2) 0.71686(13) 0.5793(2) 0.0218(7) Uani 1 1 d . . . . .
C39 C 0.3812(2) 0.71715(14) 0.5366(2) 0.0252(7) Uani 1 1 d . . . . .
H39 H 0.436143 0.697717 0.552773 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3504(3) 0.74704(16) 0.4695(2) 0.0333(9) Uani 1 1 d . . . . .
H40 H 0.385056 0.747942 0.438967 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2694(3) 0.77595(16) 0.4455(2) 0.0355(9) Uani 1 1 d . . . . .
H41 H 0.250436 0.795651 0.398896 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2164(3) 0.77657(16) 0.4877(2) 0.0341(9) Uani 1 1 d . . . . .
H42 H 0.161680 0.796218 0.471762 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2481(2) 0.74671(14) 0.5550(2) 0.0245(7) Uani 1 1 d . . . . .
C44 C 0.3718(2) 0.67661(16) 0.8627(2) 0.0274(8) Uani 1 1 d . . . . .
H44 H 0.414478 0.649714 0.897235 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3027(4) 0.6568(2) 0.9525(3) 0.0605(15) Uani 1 1 d . . . . .
H45A H 0.258404 0.629784 0.923567 0.091 Uiso 1 1 calc R U . . .
H45B H 0.280784 0.675773 0.986978 0.091 Uiso 1 1 calc R U . . .
H45C H 0.360389 0.639529 0.982795 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4265(2) 0.72307(15) 0.8516(2) 0.0284(8) Uani 1 1 d . . . . .
C47 C 0.4310(3) 0.77297(17) 0.8860(2) 0.0364(10) Uani 1 1 d . . . . .
H47 H 0.400490 0.779364 0.918969 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4807(3) 0.81246(17) 0.8709(3) 0.0376(10) Uani 1 1 d . . . . .
H48 H 0.484103 0.846756 0.893088 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5268(2) 0.80229(15) 0.8224(2) 0.0276(8) Uani 1 1 d . . . . .
C50 C 0.5782(3) 0.84081(15) 0.8028(2) 0.0321(8) Uani 1 1 d . . . . .
H50 H 0.582488 0.876293 0.821382 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6215(2) 0.82624(15) 0.7566(2) 0.0295(8) Uani 1 1 d . . . . .
H51 H 0.657855 0.851781 0.745093 0.035 Uiso 1 1 calc R U . . .
C52 C 0.6141(2) 0.77469(14) 0.7257(2) 0.0246(7) Uani 1 1 d . . . . .
H52 H 0.644797 0.766234 0.693459 0.029 Uiso 1 1 calc R U . . .
C53 C 0.5628(2) 0.73609(13) 0.7417(2) 0.0207(7) Uani 1 1 d . . . . .
C54 C 0.5196(2) 0.75068(14) 0.79185(19) 0.0208(7) Uani 1 1 d . . . . .
C55 C -0.0067(3) 0.7781(2) 0.6077(4) 0.0656(16) Uani 1 1 d . . . . .
H55A H 0.011738 0.757014 0.655057 0.098 Uiso 1 1 calc R U . . .
H55B H -0.037325 0.754917 0.563279 0.098 Uiso 1 1 calc R U . . .
H55C H -0.047910 0.806420 0.608855 0.098 Uiso 1 1 calc R U . . .
C56 C 0.5084(3) 0.4056(3) 0.5933(4) 0.088(2) Uani 1 1 d . . . . .
H56A H 0.478787 0.427500 0.619381 0.131 Uiso 1 1 calc R U . . .
H56B H 0.474347 0.372518 0.575208 0.131 Uiso 1 1 calc R U . . .
H56C H 0.510596 0.425303 0.549399 0.131 Uiso 1 1 calc R U . . .
C57 C 0.1778(4) 0.8295(2) 0.8000(3) 0.0688(16) Uani 1 1 d . . . . .
H57A H 0.142885 0.798911 0.771347 0.103 Uiso 1 1 calc R U . . .
H57B H 0.190636 0.825181 0.854785 0.103 Uiso 1 1 calc R U . . .
H57C H 0.234751 0.831781 0.793011 0.103 Uiso 1 1 calc R U . . .
C58 C 0.1259(4) 0.8783(2) 0.7716(3) 0.0554(13) Uani 1 1 d . . . . .
H58A H 0.064915 0.874351 0.771923 0.066 Uiso 1 1 calc R U . . .
H58B H 0.156395 0.908600 0.805410 0.066 Uiso 1 1 calc R U . . .
C59 C 0.0865(5) 0.9427(2) 0.6688(3) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.129386 0.969251 0.702598 0.095 Uiso 1 1 calc R U . . .
H59B H 0.026732 0.948628 0.670658 0.095 Uiso 1 1 calc R U . . .
C60 C 0.0798(7) 0.9486(3) 0.5878(4) 0.120(3) Uani 1 1 d . . . . .
H60A H 0.136610 0.937270 0.585135 0.180 Uiso 1 1 calc R U . . .
H60B H 0.068143 0.986037 0.572097 0.180 Uiso 1 1 calc R U . . .
H60C H 0.030205 0.926483 0.553427 0.180 Uiso 1 1 calc R U . . .
C61 C 0.5362(5) 0.2593(3) 0.6811(5) 0.094(3) Uani 1 1 d . . . . .
H61A H 0.489009 0.260409 0.701457 0.141 Uiso 1 1 calc R U . . .
H61B H 0.540243 0.223179 0.663022 0.141 Uiso 1 1 calc R U . . .
H61C H 0.521210 0.284399 0.638175 0.141 Uiso 1 1 calc R U . . .
C62 C 0.6210(5) 0.2737(2) 0.7404(4) 0.0726(19) Uani 1 1 d . . . . .
H62A H 0.668941 0.273942 0.720108 0.087 Uiso 1 1 calc R U . . .
H62B H 0.637994 0.247932 0.783365 0.087 Uiso 1 1 calc R U . . .
C63 C 0.6875(4) 0.3434(4) 0.8339(4) 0.106(3) Uani 1 1 d . . . . .
H63A H 0.740711 0.348233 0.820848 0.128 Uiso 1 1 calc R U . . .
H63B H 0.702204 0.316135 0.874901 0.128 Uiso 1 1 calc R U . . .
C64 C 0.6632(7) 0.3943(4) 0.8600(5) 0.142(5) Uani 1 1 d . . . . .
H64A H 0.642351 0.419657 0.817135 0.212 Uiso 1 1 calc R U . . .
H64B H 0.716220 0.408929 0.902062 0.212 Uiso 1 1 calc R U . . .
H64C H 0.614861 0.388154 0.878127 0.212 Uiso 1 1 calc R U . . .
N1 N 0.82124(17) 0.54457(10) 0.79550(15) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.82534(17) 0.62528(10) 0.69179(15) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.69030(17) 0.65462(10) 0.68310(15) 0.0174(5) Uani 1 1 d . . . . .
H3A H 0.642897 0.659183 0.694500 0.021 Uiso 1 1 calc R U . . .
N4 N 0.85799(17) 0.50078(10) 0.67010(15) 0.0156(5) Uani 1 1 d . . . . .
N5 N 0.74107(19) 0.44481(11) 0.63446(17) 0.0225(6) Uani 1 1 d . . . . .
H5A H 0.692040 0.428910 0.633639 0.027 Uiso 1 1 calc R U . . .
N7 N 1.02761(18) 0.62252(11) 0.65742(16) 0.0189(5) Uani 1 1 d . . . . .
N6 N 0.97479(17) 0.48603(10) 0.83902(15) 0.0169(5) Uani 1 1 d . . . . .
N8 N 1.0556(2) 0.62165(12) 0.89922(16) 0.0237(6) Uani 1 1 d . . . . .
N9 N 0.32292(18) 0.65204(11) 0.78579(17) 0.0217(6) Uani 1 1 d . . . . .
N10 N 0.32229(18) 0.56271(11) 0.68981(16) 0.0195(5) Uani 1 1 d . . . . .
N11 N 0.20121(18) 0.52852(11) 0.70347(16) 0.0192(5) Uani 1 1 d . . . . .
H11A H 0.158081 0.524510 0.720466 0.023 Uiso 1 1 calc R U . . .
N12 N 0.34000(18) 0.69039(11) 0.64802(16) 0.0196(6) Uani 1 1 d . . . . .
N13 N 0.21362(19) 0.73882(12) 0.61074(18) 0.0250(6) Uani 1 1 d . . . . .
H13A H 0.163888 0.752963 0.611192 0.030 Uiso 1 1 calc R U . . .
N14 N 0.46959(18) 0.71174(12) 0.80721(17) 0.0222(6) Uani 1 1 d . . . . .
N15 N 0.51845(19) 0.56886(12) 0.63528(17) 0.0237(6) Uani 1 1 d . . . . .
N16 N 0.5624(3) 0.5813(2) 0.8792(2) 0.0572(13) Uani 1 1 d . . . . .
O1 O 0.79118(16) 0.50642(10) 0.89815(14) 0.0249(5) Uani 1 1 d . . . . .
O2 O 1.07191(15) 0.50608(9) 0.75629(13) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.97443(15) 0.58362(9) 0.63286(13) 0.0193(5) Uani 1 1 d . . . . .
O4 O 1.05062(16) 0.63513(9) 0.72787(13) 0.0217(5) Uani 1 1 d . . . . .
O5 O 1.05536(17) 0.64765(10) 0.61538(14) 0.0272(5) Uani 1 1 d . . . . .
O6 O 1.09665(17) 0.58600(10) 0.87868(14) 0.0271(5) Uani 1 1 d . . . . .
O7 O 0.97135(16) 0.62676(10) 0.85786(14) 0.0252(5) Uani 1 1 d . . . . .
O8 O 1.09354(19) 0.65001(11) 0.95549(14) 0.0328(6) Uani 1 1 d . . . . .
O9 O 0.31556(18) 0.69532(12) 0.89805(16) 0.0374(7) Uani 1 1 d . . . . .
O10 O 0.55112(15) 0.68685(9) 0.71337(14) 0.0223(5) Uani 1 1 d . . . . .
O11 O 0.45338(15) 0.60164(9) 0.60669(14) 0.0229(5) Uani 1 1 d . . . . .
O12 O 0.54689(16) 0.56130(10) 0.70774(14) 0.0279(5) Uani 1 1 d . . . . .
O13 O 0.55193(19) 0.54592(12) 0.59653(16) 0.0380(7) Uani 1 1 d . . . . .
O14 O 0.59499(18) 0.61742(13) 0.85118(16) 0.0390(7) Uani 1 1 d . . . . .
O15 O 0.47836(19) 0.57125(14) 0.84196(17) 0.0435(8) Uani 1 1 d . . . . .
O16 O 0.6062(3) 0.5569(3) 0.9366(3) 0.129(3) Uani 1 1 d . . . . .
O17 O 0.0690(2) 0.80047(13) 0.60197(19) 0.0441(8) Uani 1 1 d . . . . .
H17A H 0.091825 0.823024 0.637154 0.066 Uiso 1 1 calc R U . . .
O18 O 0.59599(19) 0.39358(14) 0.64450(19) 0.0452(8) Uani 1 1 d . . . . .
H18 H 0.594081 0.375806 0.681410 0.068 Uiso 1 1 calc R U . . .
O19 O 0.1185(3) 0.88840(15) 0.6949(2) 0.0613(10) Uani 1 1 d . . . . .
O20 O 0.6102(2) 0.32709(16) 0.7670(2) 0.0588(10) Uani 1 1 d . . . . .
Tb1 Tb 0.96170(2) 0.56427(2) 0.75581(2) 0.01341(4) Uani 1 1 d . . . . .
Tb2 Tb 0.45229(2) 0.62857(2) 0.73226(2) 0.01827(4) 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
N1 C1 C2 108.9(2) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 N3 113.6(3) . . ?
N2 C2 C1 123.2(3) . . ?
N3 C2 C1 123.2(3) . . ?
C4 C3 N2 131.8(3) . . ?
C4 C3 C8 119.4(3) . . ?
N2 C3 C8 108.8(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 116.9(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
N3 C8 C7 130.8(3) . . ?
N3 C8 C3 106.2(3) . . ?
C7 C8 C3 122.9(3) . . ?
N1 C9 C10 113.5(2) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N4 C10 N5 113.1(3) . . ?
N4 C10 C9 125.5(3) . . ?
N5 C10 C9 121.3(3) . . ?
C12 C11 C16 120.7(3) . . ?
C12 C11 N4 130.5(3) . . ?
C16 C11 N4 108.8(3) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 116.8(3) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
N5 C16 C15 131.9(3) . . ?
N5 C16 C11 105.8(3) . . ?
C15 C16 C11 122.2(3) . . ?
O1 C17 N1 110.8(2) . . ?
O1 C17 C19 111.7(3) . . ?
N1 C17 C19 108.8(3) . . ?
O1 C17 H17 108.5 . . ?
N1 C17 H17 108.5 . . ?
C19 C17 H17 108.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 122.7(3) . . ?
N6 C19 C17 114.5(3) . . ?
C20 C19 C17 122.8(3) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 124.8(3) . . ?
C21 C22 C27 117.1(3) . . ?
C23 C22 C27 118.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O2 C26 C25 124.7(3) . . ?
O2 C26 C27 118.2(3) . . ?
C25 C26 C27 117.2(3) . . ?
N6 C27 C22 121.4(3) . . ?
N6 C27 C26 116.3(3) . . ?
C22 C27 C26 122.3(3) . . ?
N9 C28 C29 111.4(3) . . ?
N9 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N9 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N10 C29 N11 113.0(3) . . ?
N10 C29 C28 124.6(3) . . ?
N11 C29 C28 122.1(3) . . ?
N10 C30 C31 131.7(3) . . ?
N10 C30 C35 109.2(3) . . ?
C31 C30 C35 119.1(3) . . ?
C32 C31 C30 117.6(3) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 122.1(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 116.1(3) . . ?
C33 C34 H34 121.9 . . ?
C35 C34 H34 121.9 . . ?
N11 C35 C34 130.8(3) . . ?
N11 C35 C30 105.6(3) . . ?
C34 C35 C30 123.6(3) . . ?
N9 C36 C37 114.7(3) . . ?
N9 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
N9 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N12 C37 N13 112.8(3) . . ?
N12 C37 C36 125.2(3) . . ?
N13 C37 C36 122.0(3) . . ?
C39 C38 C43 120.3(3) . . ?
C39 C38 N12 130.5(3) . . ?
C43 C38 N12 109.2(3) . . ?
C40 C39 C38 117.1(3) . . ?
C40 C39 H39 121.4 . . ?
C38 C39 H39 121.4 . . ?
C39 C40 C41 121.7(4) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 121.8(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 115.9(4) . . ?
C41 C42 H42 122.0 . . ?
C43 C42 H42 122.0 . . ?
N13 C43 C42 131.4(3) . . ?
N13 C43 C38 105.5(3) . . ?
C42 C43 C38 123.1(3) . . ?
O9 C44 N9 114.4(3) . . ?
O9 C44 C46 109.2(3) . . ?
N9 C44 C46 107.0(3) . . ?
O9 C44 H44 108.7 . . ?
N9 C44 H44 108.7 . . ?
C46 C44 H44 108.7 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 C47 123.1(3) . . ?
N14 C46 C44 113.8(3) . . ?
C47 C46 C44 123.1(3) . . ?
C48 C47 C46 118.4(3) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C54 C49 C48 117.1(3) . . ?
C54 C49 C50 118.9(3) . . ?
C48 C49 C50 124.1(3) . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 122.1(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
O10 C53 C52 124.3(3) . . ?
O10 C53 C54 118.5(3) . . ?
C52 C53 C54 117.2(3) . . ?
N14 C54 C49 122.0(3) . . ?
N14 C54 C53 116.2(3) . . ?
C49 C54 C53 121.9(3) . . ?
O17 C55 H55A 109.5 . . ?
O17 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O17 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O18 C56 H56A 109.5 . . ?
O18 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O18 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O19 C58 C57 109.1(4) . . ?
O19 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
O19 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O19 C59 C60 108.0(5) . . ?
O19 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O19 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 O20 107.1(5) . . ?
C61 C62 H62A 110.3 . . ?
O20 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
O20 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
O20 C63 C64 106.7(7) . . ?
O20 C63 H63A 110.4 . . ?
C64 C63 H63A 110.4 . . ?
O20 C63 H63B 110.4 . . ?
C64 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 N1 C17 110.0(2) . . ?
C1 N1 C9 110.1(2) . . ?
C17 N1 C9 111.1(2) . . ?
C1 N1 Tb1 107.52(17) . . ?
C17 N1 Tb1 106.43(17) . . ?
C9 N1 Tb1 111.63(17) . . ?
C2 N2 C3 104.4(3) . . ?
C2 N2 Tb1 116.1(2) . . ?
C3 N2 Tb1 139.28(19) . . ?
C2 N3 C8 106.9(2) . . ?
C2 N3 H3A 126.5 . . ?
C8 N3 H3A 126.5 . . ?
C10 N4 C11 104.9(3) . . ?
C10 N4 Tb1 120.5(2) . . ?
C11 N4 Tb1 134.0(2) . . ?
C10 N5 C16 107.4(3) . . ?
C10 N5 H5A 126.3 . . ?
C16 N5 H5A 126.3 . . ?
O5 N7 O3 121.8(3) . . ?
O5 N7 O4 121.3(3) . . ?
O3 N7 O4 116.9(2) . . ?
C19 N6 C27 119.6(3) . . ?
C19 N6 Tb1 124.7(2) . . ?
C27 N6 Tb1 115.4(2) . . ?
O8 N8 O6 122.5(3) . . ?
O8 N8 O7 121.3(3) . . ?
O6 N8 O7 116.2(3) . . ?
C28 N9 C36 110.8(3) . . ?
C28 N9 C44 110.5(3) . . ?
C36 N9 C44 111.1(3) . . ?
C28 N9 Tb2 107.28(19) . . ?
C36 N9 Tb2 111.53(19) . . ?
C44 N9 Tb2 105.52(18) . . ?
C29 N10 C30 104.8(3) . . ?
C29 N10 Tb2 115.9(2) . . ?
C30 N10 Tb2 139.2(2) . . ?
C29 N11 C35 107.3(3) . . ?
C29 N11 H11A 126.3 . . ?
C35 N11 H11A 126.3 . . ?
C37 N12 C38 104.9(3) . . ?
C37 N12 Tb2 120.5(2) . . ?
C38 N12 Tb2 134.5(2) . . ?
C37 N13 C43 107.6(3) . . ?
C37 N13 H13A 126.2 . . ?
C43 N13 H13A 126.2 . . ?
C46 N14 C54 119.1(3) . . ?
C46 N14 Tb2 125.4(2) . . ?
C54 N14 Tb2 114.9(2) . . ?
O13 N15 O11 122.5(3) . . ?
O13 N15 O12 121.5(3) . . ?
O11 N15 O12 116.0(3) . . ?
O16 N16 O14 123.4(4) . . ?
O16 N16 O15 120.8(5) . . ?
O14 N16 O15 115.8(4) . . ?
C17 O1 C18 113.7(3) . . ?
C26 O2 Tb1 122.07(19) . . ?
N7 O3 Tb1 95.90(17) . . ?
N7 O4 Tb1 95.31(17) . . ?
N8 O6 Tb1 94.07(18) . . ?
N8 O7 Tb1 98.04(19) . . ?
C44 O9 C45 114.0(3) . . ?
C53 O10 Tb2 121.70(19) . . ?
N15 O11 Tb2 94.92(18) . . ?
N15 O12 Tb2 96.68(18) . . ?
N16 O14 Tb2 94.1(2) . . ?
N16 O15 Tb2 98.1(3) . . ?
C55 O17 H17A 109.5 . . ?
C56 O18 H18 109.5 . . ?
C58 O19 C59 112.4(4) . . ?
C63 O20 C62 112.5(5) . . ?
O2 Tb1 N4 84.94(8) . . ?
O2 Tb1 O7 126.68(8) . . ?
N4 Tb1 O7 139.96(8) . . ?
O2 Tb1 O3 77.02(8) . . ?
N4 Tb1 O3 77.83(8) . . ?
O7 Tb1 O3 128.11(8) . . ?
O2 Tb1 O4 86.83(8) . . ?
N4 Tb1 O4 129.63(8) . . ?
O7 Tb1 O4 81.20(8) . . ?
O3 Tb1 O4 51.92(7) . . ?
O2 Tb1 N6 67.80(8) . . ?
N4 Tb1 N6 76.47(9) . . ?
O7 Tb1 N6 92.45(9) . . ?
O3 Tb1 N6 137.73(8) . . ?
O4 Tb1 N6 142.91(8) . . ?
O2 Tb1 O6 75.63(8) . . ?
N4 Tb1 O6 150.84(8) . . ?
O7 Tb1 O6 51.26(8) . . ?
O3 Tb1 O6 117.52(8) . . ?
O4 Tb1 O6 71.46(8) . . ?
N6 Tb1 O6 76.13(8) . . ?
O2 Tb1 N2 154.30(8) . . ?
N4 Tb1 N2 80.77(8) . . ?
O7 Tb1 N2 76.39(8) . . ?
O3 Tb1 N2 79.14(8) . . ?
O4 Tb1 N2 86.01(8) . . ?
N6 Tb1 N2 128.16(8) . . ?
O6 Tb1 N2 124.79(8) . . ?
O2 Tb1 N1 127.98(8) . . ?
N4 Tb1 N1 68.41(8) . . ?
O7 Tb1 N1 72.26(8) . . ?
O3 Tb1 N1 133.78(8) . . ?
O4 Tb1 N1 144.48(8) . . ?
N6 Tb1 N1 63.03(8) . . ?
O6 Tb1 N1 107.06(8) . . ?
N2 Tb1 N1 65.36(8) . . ?
O10 Tb2 O15 128.11(10) . . ?
O10 Tb2 N12 82.75(9) . . ?
O15 Tb2 N12 140.41(9) . . ?
O10 Tb2 O12 83.47(9) . . ?
O15 Tb2 O12 80.99(10) . . ?
N12 Tb2 O12 132.38(9) . . ?
O10 Tb2 N14 67.94(8) . . ?
O15 Tb2 N14 93.83(11) . . ?
N12 Tb2 N14 74.02(9) . . ?
O12 Tb2 N14 139.03(9) . . ?
O10 Tb2 O11 75.81(8) . . ?
O15 Tb2 O11 126.60(10) . . ?
N12 Tb2 O11 80.28(8) . . ?
O12 Tb2 O11 52.15(8) . . ?
N14 Tb2 O11 137.52(9) . . ?
O10 Tb2 O14 76.42(10) . . ?
O15 Tb2 O14 51.70(10) . . ?
N12 Tb2 O14 146.60(10) . . ?
O12 Tb2 O14 71.02(9) . . ?
N14 Tb2 O14 74.06(10) . . ?
O11 Tb2 O14 118.48(8) . . ?
O10 Tb2 N10 154.70(9) . . ?
O15 Tb2 N10 74.10(10) . . ?
N12 Tb2 N10 84.31(9) . . ?
O12 Tb2 N10 89.39(9) . . ?
N14 Tb2 N10 128.45(9) . . ?
O11 Tb2 N10 80.63(8) . . ?
O14 Tb2 N10 123.97(10) . . ?
O10 Tb2 N9 127.06(8) . . ?
O15 Tb2 N9 72.97(9) . . ?
N12 Tb2 N9 68.02(9) . . ?
O12 Tb2 N9 148.23(9) . . ?
N14 Tb2 N9 62.15(8) . . ?
O11 Tb2 N9 135.59(8) . . ?
O14 Tb2 N9 104.74(9) . . ?
N10 Tb2 N9 66.42(8) . . ?
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 N1 1.479(4) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.335(4) . ?
C2 N3 1.343(4) . ?
C3 C4 1.397(4) . ?
C3 N2 1.402(4) . ?
C3 C8 1.405(4) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 N3 1.378(4) . ?
C9 N1 1.494(4) . ?
C9 C10 1.498(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.327(4) . ?
C10 N5 1.345(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.402(4) . ?
C11 N4 1.405(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 N5 1.381(4) . ?
C17 O1 1.414(4) . ?
C17 N1 1.479(4) . ?
C17 C19 1.518(4) . ?
C17 H17 1.0000 . ?
C18 O1 1.435(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N6 1.319(4) . ?
C19 C20 1.418(4) . ?
C20 C21 1.371(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.421(5) . ?
C22 C27 1.425(4) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 O2 1.335(4) . ?
C26 C27 1.427(4) . ?
C27 N6 1.369(4) . ?
C28 N9 1.471(4) . ?
C28 C29 1.487(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N10 1.336(4) . ?
C29 N11 1.348(4) . ?
C30 N10 1.395(4) . ?
C30 C31 1.398(4) . ?
C30 C35 1.409(4) . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 N11 1.383(4) . ?
C36 N9 1.482(5) . ?
C36 C37 1.495(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N12 1.333(4) . ?
C37 N13 1.349(5) . ?
C38 C39 1.391(5) . ?
C38 C43 1.400(5) . ?
C38 N12 1.405(4) . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(5) . ?
C42 H42 0.9500 . ?
C43 N13 1.389(5) . ?
C44 O9 1.404(4) . ?
C44 N9 1.488(4) . ?
C44 C46 1.526(5) . ?
C44 H44 1.0000 . ?
C45 O9 1.486(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N14 1.316(4) . ?
C46 C47 1.400(5) . ?
C47 C48 1.373(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(5) . ?
C48 H48 0.9500 . ?
C49 C54 1.404(5) . ?
C49 C50 1.415(5) . ?
C50 C51 1.368(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.405(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 O10 1.330(4) . ?
C53 C54 1.430(4) . ?
C54 N14 1.370(4) . ?
C55 O17 1.386(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O18 1.393(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.460(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O19 1.434(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O19 1.472(7) . ?
C59 C60 1.501(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.431(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O20 1.465(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O20 1.441(7) . ?
C63 C64 1.478(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 Tb1 2.699(2) . ?
N2 Tb1 2.557(3) . ?
N3 H3A 0.8800 . ?
N4 Tb1 2.413(3) . ?
N5 H5A 0.8800 . ?
N7 O5 1.230(3) . ?
N7 O3 1.260(3) . ?
N7 O4 1.275(4) . ?
N6 Tb1 2.474(3) . ?
N8 O8 1.225(4) . ?
N8 O6 1.263(4) . ?
N8 O7 1.277(4) . ?
N9 Tb2 2.720(3) . ?
N10 Tb2 2.537(3) . ?
N11 H11A 0.8800 . ?
N12 Tb2 2.438(3) . ?
N13 H13A 0.8800 . ?
N14 Tb2 2.477(3) . ?
N15 O13 1.214(4) . ?
N15 O11 1.273(4) . ?
N15 O12 1.277(4) . ?
N16 O16 1.202(5) . ?
N16 O14 1.264(5) . ?
N16 O15 1.281(5) . ?
O2 Tb1 2.297(2) . ?
O3 Tb1 2.466(2) . ?
O4 Tb1 2.469(2) . ?
O6 Tb1 2.537(2) . ?
O7 Tb1 2.445(2) . ?
O10 Tb2 2.293(2) . ?
O11 Tb2 2.479(2) . ?
O12 Tb2 2.439(2) . ?
O14 Tb2 2.518(3) . ?
O15 Tb2 2.423(3) . ?
O17 H17A 0.8400 . ?
O18 H18 0.8400 . ?
