#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:25:09 +0300 (Tue, 05 May 2020) $
#$Revision: 251643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703737.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_7703737
loop_
_publ_author_name
'Meng, Ting'
'Liu, Tong'
'Qin, Qi-Pin'
'Chen, Zi-Lu'
'Zou, Hua-Hong'
'Wang, Kai'
'Liang, Fu-Pei'
_publ_section_title
;
 Mitochondria-localizing dicarbohydrazide Ln complexes and their mechanism
 of in vitro anticancer activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4404
_journal_page_last               4415
_journal_paper_doi               10.1039/d0dt00210k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C71 H53 N16 O22 Tb5, 3(C H4 O)'
_chemical_formula_sum            'C74 H65 N16 O25 Tb5'
_chemical_formula_weight         2373.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.301(2)
_cell_angle_beta                 90.017(2)
_cell_angle_gamma                101.333(2)
_cell_formula_units_Z            2
_cell_length_a                   15.4410(9)
_cell_length_b                   17.2204(10)
_cell_length_c                   20.4129(11)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.40
_cell_volume                     4943.1(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0770
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            105653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_min         2.148
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6955.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         20401
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0653P)²+20.4799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14371
_reflns_number_total             20401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00210k2.cif
_cod_data_source_block           mo_1220_8_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7703732--7703737.cif.'
_cod_database_code               7703737
_shelx_shelxl_version_number     2016/6
_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   0.633
_shelx_estimated_absorpt_t_min   0.454
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O20-H20
 0.87 with sigma of 0.01
 H20-H24A
 2.2 with sigma of 0.02
 H19A-H23
 2.2 with sigma of 0.02
 O8-H23
 2 with sigma of 0.02
 H19B_$1-H24_$2
 2.2 with sigma of 0.02
 C71-H20
 1.979718 with sigma of 0.02
 Tb4-H20
 2.919611 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Rotating group:
 O19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C41(H41), C21(H21), C11(H11), C40(H40), C51(H51), C15(H15),
 C29(H29), C10(H10), C16(H16), C54(H54), C22(H22), C26(H26), C28(H28), C59(H59),
  C52(H52), C45(H45), C46(H46), C7(H7), C37(H37), C27(H27), C56(H56), C32(H32),
 C58(H58), C57(H57), C2(H2), C5(H5), C35(H35), C33(H33), C34(H34), C3(H3),
 C4(H4)
4.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C61(H61A,H61B,H61C), C65(H65A,H65B,
 H65C), C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C63(H63A,H63B,H63C), C74(H74A,
 H74B,H74C), C72(H72A,H72B,H72C)
4.d Idealised tetrahedral OH refined as rotating group:
 O25(H25), O24(H24A), O23(H23)
;
_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
Tb4 Tb 0.66639(2) 0.71514(2) 0.87719(2) 0.02330(9) Uani 1 1 d D . . . .
Tb2 Tb 0.66001(2) 0.51263(2) 0.66152(2) 0.02193(8) Uani 1 1 d . . . . .
Tb3 Tb 0.53400(2) 0.68703(2) 0.71229(2) 0.02307(9) Uani 1 1 d . . . . .
Tb5 Tb 0.89369(2) 0.80616(2) 0.79802(2) 0.02534(9) Uani 1 1 d . . . . .
Tb1 Tb 0.64301(2) 0.45602(2) 0.83111(2) 0.02591(9) Uani 1 1 d . . . . .
O15 O 0.7451(3) 0.5844(3) 0.8446(3) 0.0312(12) Uani 1 1 d . . . . .
O22 O 0.5502(3) 0.7415(3) 0.8297(2) 0.0293(11) Uani 1 1 d . . . . .
O6 O 0.7676(3) 0.8349(3) 0.8642(3) 0.0277(11) Uani 1 1 d . . . . .
O16 O 0.8277(3) 0.6999(3) 0.8411(3) 0.0319(12) Uani 1 1 d . . . . .
O2 O 0.7008(3) 0.4308(3) 0.7192(2) 0.0278(11) Uani 1 1 d . . . . .
O21 O 0.6596(3) 0.6480(3) 0.7506(2) 0.0243(10) Uani 1 1 d . . . . .
O7 O 0.5924(3) 0.5850(3) 0.8909(3) 0.0292(11) Uani 1 1 d . . . . .
O3 O 0.5851(3) 0.5892(3) 0.6170(2) 0.0276(11) Uani 1 1 d . . . . .
O12 O 0.8006(3) 0.5800(3) 0.6713(3) 0.0345(12) Uani 1 1 d . . . . .
O14 O 0.4650(3) 0.5575(3) 0.7191(3) 0.0313(12) Uani 1 1 d . . . . .
O10 O 0.6409(3) 0.7908(3) 0.6970(3) 0.0292(11) Uani 1 1 d . . . . .
O11 O 0.9215(3) 0.6830(3) 0.7090(3) 0.0331(12) Uani 1 1 d . . . . .
O19 O 0.5403(3) 0.3983(3) 0.5997(2) 0.0290(11) Uani 1 1 d . . . . .
H19A H 0.549435 0.346761 0.599203 0.043 Uiso 1 1 d DGR . . . .
H19B H 0.536007 0.389033 0.552355 0.043 Uiso 1 1 d DGR . . . .
O1 O 0.7031(4) 0.4695(3) 0.9325(3) 0.0382(13) Uani 1 1 d . . . . .
O4 O 0.4202(3) 0.7508(3) 0.7223(3) 0.0336(12) Uani 1 1 d . . . . .
O13 O 0.5558(3) 0.4859(3) 0.7442(3) 0.0288(11) Uani 1 1 d . . . . .
O9 O 0.7772(3) 0.7719(3) 0.7138(3) 0.0320(12) Uani 1 1 d . . . . .
O5 O 0.9793(4) 0.8684(3) 0.7385(3) 0.0379(13) Uani 1 1 d . . . . .
O20 O 0.7501(4) 0.7445(4) 0.9839(3) 0.0411(14) Uani 1 1 d D . . . .
H20 H 0.784(3) 0.7955(13) 1.005(2) 0.062 Uiso 1 1 d DR . . . .
N3 N 0.7410(4) 0.3992(4) 0.5910(3) 0.0250(13) Uani 1 1 d . . . . .
O17 O 1.0276(3) 0.7840(4) 0.8443(3) 0.0409(14) Uani 1 1 d . . . . .
N7 N 0.5338(4) 0.6335(4) 0.5331(3) 0.0257(13) Uani 1 1 d . . . . .
N14 N 0.5480(4) 0.7298(4) 0.9675(3) 0.0272(13) Uani 1 1 d . . . . .
N6 N 0.6728(4) 0.4907(4) 0.5317(3) 0.0253(13) Uani 1 1 d . . . . .
O8 O 0.5756(4) 0.3185(3) 0.7809(3) 0.0364(13) Uani 1 1 d D . . . .
O18 O 0.9575(4) 0.8724(4) 0.9197(3) 0.0406(14) Uani 1 1 d . . . . .
N8 N 0.4908(4) 0.6814(4) 0.5915(3) 0.0258(13) Uani 1 1 d . . . . .
N11 N 0.6519(4) 0.8676(4) 0.9585(3) 0.0285(14) Uani 1 1 d . . . . .
N15 N 0.4705(5) 0.5099(4) 0.9264(3) 0.0330(15) Uani 1 1 d . . . . .
N16 N 0.4992(4) 0.4360(4) 0.8835(3) 0.0311(14) Uani 1 1 d . . . . .
N4 N 0.8738(4) 0.2644(4) 0.3762(3) 0.0313(14) Uani 1 1 d . . . . .
N10 N 0.8148(4) 0.9800(4) 0.8864(3) 0.0331(15) Uani 1 1 d . . . . .
N12 N 0.4927(4) 1.0488(4) 1.1319(3) 0.0344(15) Uani 1 1 d . . . . .
N1 N 0.7762(4) 0.3875(4) 0.8092(3) 0.0345(15) Uani 1 1 d . . . . .
C20 C 0.6335(5) 0.5358(5) 0.5038(4) 0.0259(15) Uani 1 1 d . . . . .
O25 O 0.3674(5) 0.7619(4) 0.8585(3) 0.0561(18) Uani 1 1 d . . . . .
H25 H 0.366449 0.764784 0.818312 0.084 Uiso 1 1 calc GR . . . .
N2 N 0.7977(5) 0.3526(4) 0.7377(3) 0.0387(16) Uani 1 1 d . . . . .
N13 N 0.3753(5) 0.9031(4) 1.1339(3) 0.0383(16) Uani 1 1 d . . . . .
C68 C 0.8204(5) 0.6234(5) 0.8371(4) 0.0303(17) Uani 1 1 d . . . . .
N5 N 0.8023(4) 0.3626(4) 0.3144(3) 0.0325(15) Uani 1 1 d . . . . .
C24 C 0.4471(5) 0.7299(4) 0.5749(4) 0.0290(16) Uani 1 1 d . . . . .
H24 H 0.448361 0.727739 0.527686 0.035 Uiso 1 1 calc DR . . . .
N9 N 0.8737(4) 0.9550(4) 0.8352(4) 0.0337(15) Uani 1 1 d . . . . .
C38 C 0.7660(5) 0.9144(4) 0.8964(4) 0.0292(16) Uani 1 1 d . . . . .
C42 C 0.5747(5) 0.9621(5) 1.0451(4) 0.0285(16) Uani 1 1 d . . . . .
C64 C 0.8828(5) 0.6098(5) 0.6710(4) 0.0335(18) Uani 1 1 d . . . . .
C13 C 0.7592(5) 0.3872(5) 0.5231(4) 0.0266(16) Uani 1 1 d . . . . .
C39 C 0.7017(5) 0.9350(4) 0.9512(4) 0.0235(15) Uani 1 1 d . . . . .
C19 C 0.7208(5) 0.4366(4) 0.4910(4) 0.0236(15) Uani 1 1 d . . . . .
C23 C 0.5805(5) 0.5900(4) 0.5541(3) 0.0248(15) Uani 1 1 d . . . . .
C43 C 0.5876(5) 0.8809(4) 1.0038(4) 0.0262(15) Uani 1 1 d . . . . .
C49 C 0.5303(5) 0.8060(5) 1.0076(4) 0.0285(16) Uani 1 1 d . . . . .
C41 C 0.6309(5) 1.0333(5) 1.0386(4) 0.0322(17) Uani 1 1 d . . . . .
H41 H 0.625491 1.089575 1.066672 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4968(5) 0.6598(5) 0.9701(4) 0.0312(17) Uani 1 1 d . . . . .
C47 C 0.4445(5) 0.8968(5) 1.0933(4) 0.0302(17) Uani 1 1 d . . . . .
C9 C 0.7776(5) 0.3571(5) 0.6226(4) 0.0267(15) Uani 1 1 d . . . . .
C53 C 0.5215(5) 0.5795(5) 0.9257(4) 0.0295(16) Uani 1 1 d . . . . .
C66 C 0.4775(5) 0.4984(5) 0.7367(4) 0.0295(16) Uani 1 1 d . . . . .
C12 C 0.8107(5) 0.3306(5) 0.4848(4) 0.0293(16) Uani 1 1 d . . . . .
C17 C 0.7889(5) 0.3694(4) 0.3821(4) 0.0261(15) Uani 1 1 d . . . . .
C62 C 0.7248(5) 0.8088(5) 0.6948(4) 0.0312(17) Uani 1 1 d . . . . .
C25 C 0.3969(5) 0.7869(5) 0.6214(4) 0.0342(18) Uani 1 1 d . . . . .
C44 C 0.5024(5) 0.9702(5) 1.0917(4) 0.0293(16) Uani 1 1 d . . . . .
C21 C 0.6427(5) 0.5287(5) 0.4338(4) 0.0325(17) Uani 1 1 d . . . . .
H21 H 0.613703 0.560494 0.414780 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8435(5) 0.2838(5) 0.5212(4) 0.0350(18) Uani 1 1 d . . . . .
H11 H 0.876733 0.242447 0.497099 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7571(5) 0.3801(5) 0.6976(4) 0.0303(17) Uani 1 1 d . . . . .
C67 C 0.8988(5) 0.5838(5) 0.8254(5) 0.0394(19) Uani 1 1 d . . . . .
H67A H 0.906575 0.561877 0.862634 0.059 Uiso 1 1 calc GR . . . .
H67B H 0.951651 0.626627 0.826576 0.059 Uiso 1 1 calc GR . . . .
H67C H 0.890075 0.536857 0.779416 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.8258(4) 0.3210(5) 0.4123(4) 0.0277(16) Uani 1 1 d . . . . .
C18 C 0.7343(4) 0.4279(5) 0.4216(4) 0.0258(15) Uani 1 1 d . . . . .
C30 C 0.3857(5) 0.7955(5) 0.6926(4) 0.0299(17) Uani 1 1 d . . . . .
C70 C 1.0169(6) 0.8269(6) 0.9067(5) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.6939(5) 1.0196(5) 0.9905(4) 0.0315(17) Uani 1 1 d . . . . .
H40 H 0.731707 1.066239 0.983683 0.038 Uiso 1 1 calc R . . . .
C51 C 0.4241(6) 0.6604(5) 1.0118(4) 0.0357(19) Uani 1 1 d . . . . .
H51 H 0.388890 0.608720 1.012149 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8837(5) 0.2574(5) 0.3108(4) 0.0343(18) Uani 1 1 d . . . . .
H15 H 0.916605 0.217498 0.283285 0.041 Uiso 1 1 calc R . . . .
C29 C 0.3348(5) 0.8534(5) 0.7314(4) 0.0351(18) Uani 1 1 d . . . . .
H29 H 0.325869 0.860093 0.779000 0.042 Uiso 1 1 calc R . . . .
O24 O 0.8673(6) 0.8876(5) 1.0354(4) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.891723 0.900056 1.002695 0.130 Uiso 1 1 calc DGR . . . .
C10 C 0.8279(6) 0.2976(5) 0.5890(4) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.850832 0.267352 0.613271 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8482(5) 0.3057(5) 0.2788(4) 0.0348(18) Uani 1 1 d . . . . .
H16 H 0.857524 0.297168 0.230882 0.042 Uiso 1 1 calc R . . . .
C48 C 0.4583(5) 0.8126(5) 1.0501(4) 0.0297(17) Uani 1 1 d . . . . .
O23 O 0.5327(7) 0.2700(5) 0.6388(4) 0.088(3) Uani 1 1 d . . . . .
H23 H 0.562968 0.289880 0.677720 0.132 Uiso 1 1 calc DGR . . . .
C54 C 0.4426(6) 0.3680(5) 0.8802(4) 0.0365(18) Uani 1 1 d . . . . .
H54 H 0.392627 0.375907 0.907169 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6934(5) 0.4760(5) 0.3930(4) 0.0317(17) Uani 1 1 d . . . . .
H22 H 0.701018 0.471783 0.345752 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3585(6) 0.8362(5) 0.5935(5) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.366719 0.830693 0.546057 0.050 Uiso 1 1 calc R . . . .
C1 C 0.7687(6) 0.4542(6) 0.9657(5) 0.045(2) Uani 1 1 d . . . . .
C60 C 0.5158(5) 0.2606(5) 0.7922(4) 0.0332(17) Uani 1 1 d . . . . .
C28 C 0.2974(6) 0.9008(5) 0.7020(5) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.263077 0.939432 0.729225 0.053 Uiso 1 1 calc R . . . .
C59 C 0.5153(6) 0.1735(5) 0.7577(4) 0.0384(19) Uani 1 1 d . . . . .
H59 H 0.560719 0.157149 0.727511 0.046 Uiso 1 1 calc R . . . .
C55 C 0.4487(6) 0.2814(5) 0.8394(4) 0.0361(18) Uani 1 1 d . . . . .
C52 C 0.4054(5) 0.7376(5) 1.0519(4) 0.0350(18) Uani 1 1 d . . . . .
H52 H 0.356916 0.740081 1.080746 0.042 Uiso 1 1 calc R . . . .
C45 C 0.4255(6) 1.0540(5) 1.1724(4) 0.042(2) Uani 1 1 d . . . . .
H45 H 0.416211 1.108492 1.201552 0.050 Uiso 1 1 calc R . . . .
C46 C 0.3682(6) 0.9811(5) 1.1729(4) 0.040(2) Uani 1 1 d . . . . .
H46 H 0.321160 0.987977 1.203130 0.048 Uiso 1 1 calc R . . . .
C7 C 0.8317(6) 0.3773(6) 0.8513(5) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.876500 0.347299 0.830857 0.059 Uiso 1 1 calc R . . . .
C31 C 1.0095(5) 0.9404(5) 0.7298(4) 0.0360(19) Uani 1 1 d . . . . .
C71 C 0.7836(8) 0.6842(6) 1.0105(5) 0.062(3) Uani 1 1 d D . . . .
H71A H 0.836639 0.669301 0.986952 0.092 Uiso 1 1 calc GR . . . .
H71B H 0.737657 0.632391 1.000426 0.092 Uiso 1 1 calc GR . . . .
H71C H 0.798484 0.711680 1.061559 0.092 Uiso 1 1 calc GR . . . .
C61 C 0.7603(6) 0.8757(6) 0.6650(5) 0.049(2) Uani 1 1 d . . . . .
H61A H 0.733254 0.858310 0.617070 0.074 Uiso 1 1 calc GR . . . .
H61B H 0.824748 0.882358 0.663845 0.074 Uiso 1 1 calc GR . . . .
H61C H 0.746167 0.930066 0.694764 0.074 Uiso 1 1 calc GR . . . .
C65 C 0.4005(6) 0.4384(6) 0.7462(4) 0.048(2) Uani 1 1 d . . . . .
H65A H 0.382223 0.461966 0.794152 0.072 Uiso 1 1 calc GR . . . .
H65B H 0.416846 0.383739 0.738559 0.072 Uiso 1 1 calc GR . . . .
H65C H 0.351400 0.429609 0.712075 0.072 Uiso 1 1 calc GR . . . .
C37 C 0.9159(5) 1.0152(5) 0.8207(4) 0.0373(19) Uani 1 1 d . U . . .
H37 H 0.904873 1.069642 0.848123 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3100(6) 0.8918(5) 0.6320(5) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.284614 0.924488 0.611620 0.055 Uiso 1 1 calc R . . . .
C56 C 0.3841(6) 0.2159(5) 0.8469(5) 0.047(2) Uani 1 1 d . . . . .
H56 H 0.338647 0.230788 0.877468 0.056 Uiso 1 1 calc R . . . .
C32 C 1.0722(6) 0.9443(6) 0.6799(5) 0.050(2) Uani 1 1 d . . . . .
H32 H 1.093395 0.894690 0.653637 0.060 Uiso 1 1 calc R . . . .
C6 C 0.8303(7) 0.4086(7) 0.9283(5) 0.055(3) Uani 1 1 d . . . . .
C36 C 0.9803(6) 1.0151(5) 0.7676(5) 0.044(2) Uani 1 1 d . . . . .
C58 C 0.4502(6) 0.1109(5) 0.7664(5) 0.048(2) Uani 1 1 d . . . . .
H58 H 0.450514 0.052517 0.740823 0.057 Uiso 1 1 calc R . . . .
C57 C 0.3844(7) 0.1323(5) 0.8123(5) 0.051(2) Uani 1 1 d . . . . .
H57 H 0.340674 0.089217 0.819073 0.061 Uiso 1 1 calc R . . . .
C69 C 1.0705(8) 0.8279(7) 0.9674(6) 0.069(3) Uani 1 1 d . . . . .
H69A H 1.085890 0.886110 1.002565 0.104 Uiso 1 1 calc GR . . . .
H69B H 1.124897 0.808201 0.951069 0.104 Uiso 1 1 calc GR . . . .
H69C H 1.036267 0.790089 0.988530 0.104 Uiso 1 1 calc GR . . . .
C73 C 0.8638(9) 0.9608(7) 1.0911(6) 0.073(3) Uani 1 1 d . . . . .
H73A H 0.806050 0.975489 1.088256 0.109 Uiso 1 1 calc GR . . . .
H73B H 0.910865 1.007367 1.089642 0.109 Uiso 1 1 calc GR . . . .
H73C H 0.871835 0.952105 1.135383 0.109 Uiso 1 1 calc GR . . . .
C2 C 0.7756(7) 0.4824(7) 1.0395(5) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.734492 0.513606 1.065698 0.072 Uiso 1 1 calc R . . . .
C63 C 0.9366(7) 0.5510(6) 0.6224(6) 0.073(4) Uani 1 1 d . . . . .
H63A H 0.920823 0.494732 0.625911 0.109 Uiso 1 1 calc GR . . . .
H63B H 0.999826 0.574783 0.636206 0.109 Uiso 1 1 calc GR . . . .
H63C H 0.923744 0.545430 0.573693 0.109 Uiso 1 1 calc GR . . . .
C74 C 0.3194(7) 0.6810(7) 0.8542(6) 0.065(3) Uani 1 1 d . . . . .
H74A H 0.273840 0.658444 0.814691 0.098 Uiso 1 1 calc GR . . . .
H74B H 0.291114 0.686563 0.898205 0.098 Uiso 1 1 calc GR . . . .
H74C H 0.359938 0.641849 0.846721 0.098 Uiso 1 1 calc GR . . . .
C5 C 0.8982(8) 0.3933(11) 0.9647(6) 0.099(5) Uani 1 1 d . . . . .
H5 H 0.941263 0.364044 0.939661 0.119 Uiso 1 1 calc R . . . .
C35 C 1.0142(8) 1.0907(6) 0.7566(7) 0.083(4) Uani 1 1 d . . . . .
H35 H 0.994831 1.141271 0.783205 0.099 Uiso 1 1 calc R . . . .
C33 C 1.1022(8) 1.0172(7) 0.6691(7) 0.082(4) Uani 1 1 d . . . . .
H33 H 1.142984 1.017495 0.634316 0.099 Uiso 1 1 calc R . . . .
C34 C 1.0749(8) 1.0929(7) 0.7080(8) 0.094(5) Uani 1 1 d . . . . .
H34 H 1.097861 1.144349 0.700799 0.112 Uiso 1 1 calc R . . . .
C3 C 0.8398(9) 0.4657(10) 1.0736(7) 0.089(4) Uani 1 1 d . . . . .
H3 H 0.843116 0.484591 1.123599 0.107 Uiso 1 1 calc R . . . .
C4 C 0.9013(11) 0.4209(13) 1.0365(8) 0.126(7) Uani 1 1 d . . . . .
H4 H 0.946119 0.409488 1.061442 0.151 Uiso 1 1 calc R . . . .
C72 C 0.5553(16) 0.1950(12) 0.5968(9) 0.164(9) Uani 1 1 d . . . . .
H72A H 0.501909 0.149541 0.580746 0.246 Uiso 1 1 calc GR . . . .
H72B H 0.596765 0.179546 0.623961 0.246 Uiso 1 1 calc GR . . . .
H72C H 0.583455 0.202560 0.555905 0.246 Uiso 1 1 calc GR . . . .
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
O15 Tb4 Tb3 106.42(11) . . ?
O22 Tb4 Tb3 32.43(12) . . ?
O22 Tb4 O15 134.50(17) . . ?
O22 Tb4 O6 92.65(18) . . ?
O22 Tb4 O16 134.89(17) . . ?
O22 Tb4 O21 70.60(16) . . ?
O22 Tb4 O7 98.11(18) . . ?
O22 Tb4 O20 144.57(19) . . ?
O22 Tb4 N14 73.47(18) . . ?
O22 Tb4 N11 74.21(18) . . ?
O6 Tb4 Tb3 89.04(12) . . ?
O6 Tb4 O15 109.00(16) . . ?
O6 Tb4 O16 60.54(16) . . ?
O6 Tb4 N14 124.20(17) . . ?
O6 Tb4 N11 62.46(17) . . ?
O16 Tb4 Tb3 106.41(11) . . ?
O16 Tb4 O15 48.52(15) . . ?
O21 Tb4 Tb3 38.18(11) . . ?
O21 Tb4 O15 71.37(16) . . ?
O21 Tb4 O6 86.47(16) . . ?
O21 Tb4 O16 72.07(16) . . ?
O21 Tb4 O7 93.03(16) . . ?
O21 Tb4 N14 133.34(18) . . ?
O21 Tb4 N11 131.27(17) . . ?
O7 Tb4 Tb3 97.73(12) . . ?
O7 Tb4 O15 60.09(16) . . ?
O7 Tb4 O6 168.41(17) . . ?
O7 Tb4 O16 108.30(16) . . ?
O7 Tb4 N14 63.65(17) . . ?
O7 Tb4 N11 124.75(17) . . ?
O20 Tb4 Tb3 175.48(14) . . ?
O20 Tb4 O15 77.68(18) . . ?
O20 Tb4 O6 87.79(18) . . ?
O20 Tb4 O16 74.75(19) . . ?
O20 Tb4 O21 144.63(19) . . ?
O20 Tb4 O7 85.94(18) . . ?
O20 Tb4 N14 77.1(2) . . ?
O20 Tb4 N11 74.7(2) . . ?
N14 Tb4 Tb3 102.09(14) . . ?
N14 Tb4 O15 119.14(17) . . ?
N14 Tb4 O16 151.27(18) . . ?
N14 Tb4 N11 61.75(18) . . ?
N11 Tb4 Tb3 100.96(14) . . ?
N11 Tb4 O15 151.29(18) . . ?
N11 Tb4 O16 115.12(18) . . ?
Tb3 Tb2 Tb1 99.668(10) . . ?
O2 Tb2 Tb3 133.29(12) . . ?
O2 Tb2 Tb1 33.71(11) . . ?
O2 Tb2 O21 105.93(17) . . ?
O2 Tb2 O3 165.14(17) . . ?
O2 Tb2 O19 89.42(18) . . ?
O2 Tb2 O13 65.88(16) . . ?
O2 Tb2 N3 64.22(17) . . ?
O2 Tb2 N6 127.18(17) . . ?
O21 Tb2 Tb3 38.67(11) . . ?
O21 Tb2 Tb1 78.54(11) . . ?
O21 Tb2 O13 73.79(16) . . ?
O21 Tb2 N3 150.83(18) . . ?
O21 Tb2 N6 122.88(17) . . ?
O3 Tb2 Tb3 36.50(11) . . ?
O3 Tb2 Tb1 133.57(11) . . ?
O3 Tb2 O21 70.30(16) . . ?
O3 Tb2 O19 82.97(18) . . ?
O3 Tb2 O13 99.45(17) . . ?
O3 Tb2 N3 125.99(17) . . ?
O3 Tb2 N6 62.95(17) . . ?
O12 Tb2 Tb3 104.14(13) . . ?
O12 Tb2 Tb1 102.79(14) . . ?
O12 Tb2 O2 89.70(19) . . ?
O12 Tb2 O21 77.74(18) . . ?
O12 Tb2 O3 103.16(19) . . ?
O12 Tb2 O19 150.81(18) . . ?
O12 Tb2 O13 134.74(19) . . ?
O12 Tb2 N3 74.93(19) . . ?
O12 Tb2 N6 82.65(19) . . ?
O19 Tb2 Tb3 97.57(12) . . ?
O19 Tb2 Tb1 92.38(12) . . ?
O19 Tb2 O21 130.28(16) . . ?
O19 Tb2 O13 70.21(17) . . ?
O19 Tb2 N3 78.46(18) . . ?
O19 Tb2 N6 74.78(18) . . ?
O13 Tb2 Tb3 73.33(12) . . ?
O13 Tb2 Tb1 37.57(12) . . ?
O13 Tb2 N3 120.21(18) . . ?
O13 Tb2 N6 142.57(18) . . ?
N3 Tb2 Tb3 162.35(13) . . ?
N3 Tb2 Tb1 97.69(13) . . ?
N3 Tb2 N6 63.32(18) . . ?
N6 Tb2 Tb3 99.03(13) . . ?
N6 Tb2 Tb1 158.55(13) . . ?
Tb2 Tb3 Tb4 73.832(10) . . ?
O22 Tb3 Tb4 32.60(13) . . ?
O22 Tb3 Tb2 104.35(13) . . ?
O22 Tb3 O21 71.13(17) . . ?
O22 Tb3 O3 140.31(18) . . ?
O22 Tb3 O14 88.05(18) . . ?
O22 Tb3 O10 95.61(18) . . ?
O22 Tb3 N8 155.85(18) . . ?
O21 Tb3 Tb4 38.54(10) . . ?
O21 Tb3 Tb2 38.49(11) . . ?
O21 Tb3 N8 128.91(17) . . ?
O3 Tb3 Tb4 108.32(12) . . ?
O3 Tb3 Tb2 36.43(12) . . ?
O3 Tb3 O21 70.07(16) . . ?
O3 Tb3 O14 77.74(18) . . ?
O3 Tb3 N8 63.01(17) . . ?
O14 Tb3 Tb4 84.02(13) . . ?
O14 Tb3 Tb2 62.46(13) . . ?
O14 Tb3 O21 80.52(17) . . ?
O14 Tb3 N8 107.09(18) . . ?
O10 Tb3 Tb4 88.78(13) . . ?
O10 Tb3 Tb2 98.12(12) . . ?
O10 Tb3 O21 82.56(17) . . ?
O10 Tb3 O3 87.43(18) . . ?
O10 Tb3 O14 160.49(18) . . ?
O10 Tb3 N8 76.48(19) . . ?
O4 Tb3 Tb4 118.77(13) . . ?
O4 Tb3 Tb2 159.32(14) . . ?
O4 Tb3 O22 86.21(18) . . ?
O4 Tb3 O21 157.28(17) . . ?
O4 Tb3 O3 132.57(18) . . ?
O4 Tb3 O14 100.89(19) . . ?
O4 Tb3 O10 98.47(19) . . ?
O4 Tb3 N8 72.72(19) . . ?
N8 Tb3 Tb4 162.89(14) . . ?
N8 Tb3 Tb2 99.39(13) . . ?
O6 Tb5 O17 124.17(18) . . ?
O6 Tb5 O18 76.76(18) . . ?
O6 Tb5 N9 65.01(18) . . ?
O6 Tb5 C70 99.9(2) . . ?
O16 Tb5 O6 64.94(17) . . ?
O16 Tb5 O17 81.59(19) . . ?
O16 Tb5 O18 80.40(19) . . ?
O16 Tb5 N9 128.18(19) . . ?
O16 Tb5 C70 77.1(2) . . ?
O11 Tb5 O6 132.67(17) . . ?
O11 Tb5 O16 79.17(18) . . ?
O11 Tb5 O17 76.29(19) . . ?
O11 Tb5 O18 127.94(19) . . ?
O11 Tb5 N9 149.3(2) . . ?
O11 Tb5 C70 101.0(2) . . ?
O9 Tb5 O6 75.06(17) . . ?
O9 Tb5 O16 93.33(18) . . ?
O9 Tb5 O11 77.46(18) . . ?
O9 Tb5 O17 153.74(19) . . ?
O9 Tb5 O18 151.10(19) . . ?
O9 Tb5 N9 86.3(2) . . ?
O9 Tb5 C70 170.4(2) . . ?
O5 Tb5 O6 135.14(18) . . ?
O5 Tb5 O16 159.54(19) . . ?
O5 Tb5 O11 81.78(19) . . ?
O5 Tb5 O9 89.8(2) . . ?
O5 Tb5 O17 86.7(2) . . ?
O5 Tb5 O18 105.9(2) . . ?
O5 Tb5 N9 72.2(2) . . ?
O5 Tb5 C70 99.4(2) . . ?
O17 Tb5 O18 53.60(19) . . ?
O17 Tb5 N9 117.1(2) . . ?
O17 Tb5 C70 26.5(2) . . ?
O18 Tb5 N9 76.1(2) . . ?
O18 Tb5 C70 27.4(2) . . ?
N9 Tb5 C70 99.0(3) . . ?
O15 Tb1 Tb2 65.30(12) . . ?
O15 Tb1 O2 75.16(17) . . ?
O15 Tb1 O7 64.37(17) . . ?
O15 Tb1 O13 86.81(17) . . ?
O15 Tb1 N16 129.15(19) . . ?
O15 Tb1 N1 85.6(2) . . ?
O2 Tb1 Tb2 32.62(11) . . ?
O2 Tb1 O7 120.33(16) . . ?
O2 Tb1 O13 64.13(16) . . ?
O2 Tb1 N16 140.1(2) . . ?
O2 Tb1 N1 63.26(18) . . ?
O7 Tb1 Tb2 89.24(12) . . ?
O7 Tb1 O13 71.40(17) . . ?
O7 Tb1 N16 65.32(18) . . ?
O7 Tb1 N1 145.1(2) . . ?
O1 Tb1 Tb2 148.92(15) . . ?
O1 Tb1 O15 85.77(19) . . ?
O1 Tb1 O2 131.64(19) . . ?
O1 Tb1 O7 88.09(19) . . ?
O1 Tb1 O13 159.42(18) . . ?
O1 Tb1 O8 105.3(2) . . ?
O1 Tb1 N16 85.7(2) . . ?
O1 Tb1 N1 71.4(2) . . ?
O13 Tb1 Tb2 36.72(11) . . ?
O13 Tb1 N16 84.17(18) . . ?
O13 Tb1 N1 127.05(18) . . ?
O8 Tb1 Tb2 98.71(13) . . ?
O8 Tb1 O15 157.57(18) . . ?
O8 Tb1 O2 83.06(18) . . ?
O8 Tb1 O7 134.04(19) . . ?
O8 Tb1 O13 88.52(18) . . ?
O8 Tb1 N16 72.0(2) . . ?
O8 Tb1 N1 79.8(2) . . ?
N16 Tb1 Tb2 120.88(15) . . ?
N16 Tb1 N1 137.3(2) . . ?
N1 Tb1 Tb2 94.17(14) . . ?
Tb1 O15 Tb4 111.68(19) . . ?
C68 O15 Tb4 96.8(4) . . ?
C68 O15 Tb1 150.9(5) . . ?
Tb3 O22 Tb4 115.0(2) . . ?
Tb5 O6 Tb4 117.67(19) . . ?
C38 O6 Tb4 125.9(4) . . ?
C38 O6 Tb5 115.9(4) . . ?
Tb5 O16 Tb4 111.4(2) . . ?
C68 O16 Tb4 96.9(5) . . ?
C68 O16 Tb5 146.8(5) . . ?
Tb2 O2 Tb1 113.67(19) . . ?
C8 O2 Tb2 125.3(4) . . ?
C8 O2 Tb1 120.7(4) . . ?
Tb2 O21 Tb4 140.0(2) . . ?
Tb2 O21 Tb3 102.84(17) . . ?
Tb3 O21 Tb4 103.27(17) . . ?
Tb1 O7 Tb4 119.1(2) . . ?
C53 O7 Tb4 123.3(4) . . ?
C53 O7 Tb1 117.4(4) . . ?
Tb2 O3 Tb3 107.07(18) . . ?
C23 O3 Tb2 129.6(4) . . ?
C23 O3 Tb3 122.6(4) . . ?
C64 O12 Tb2 172.8(5) . . ?
C66 O14 Tb3 143.6(5) . . ?
C62 O10 Tb3 139.2(5) . . ?
C64 O11 Tb5 140.4(5) . . ?
Tb2 O19 H19A 111.9 . . ?
Tb2 O19 H19B 111.6 . . ?
H19A O19 H19B 102.0 . . ?
C1 O1 Tb1 146.2(6) . . ?
C30 O4 Tb3 139.3(5) . . ?
Tb2 O13 Tb1 105.70(19) . . ?
C66 O13 Tb2 116.3(4) . . ?
C66 O13 Tb1 137.5(4) . . ?
C62 O9 Tb5 138.5(5) . . ?
C31 O5 Tb5 145.5(5) . . ?
Tb4 O20 H20 118.4(16) . . ?
C71 O20 Tb4 129.4(5) . . ?
C71 O20 H20 108.0(17) . . ?
C13 N3 Tb2 121.9(4) . . ?
C9 N3 Tb2 119.8(5) . . ?
C9 N3 C13 117.7(6) . . ?
C70 O17 Tb5 93.6(5) . . ?
C23 N7 N8 108.9(6) . . ?
C49 N14 Tb4 122.4(5) . . ?
C50 N14 Tb4 118.9(5) . . ?
C50 N14 C49 118.3(6) . . ?
C20 N6 Tb2 119.6(4) . . ?
C20 N6 C19 119.3(6) . . ?
C19 N6 Tb2 121.1(4) . . ?
C60 O8 Tb1 141.2(5) . . ?
C70 O18 Tb5 92.1(5) . . ?
N7 N8 Tb3 118.2(4) . . ?
C24 N8 Tb3 128.4(5) . . ?
C24 N8 N7 111.8(6) . . ?
C39 N11 Tb4 120.2(5) . . ?
C39 N11 C43 117.4(6) . . ?
C43 N11 Tb4 122.0(5) . . ?
C53 N15 N16 112.2(6) . . ?
N15 N16 Tb1 117.6(4) . . ?
C54 N16 Tb1 131.9(5) . . ?
C54 N16 N15 110.5(6) . . ?
C15 N4 C14 115.4(7) . . ?
C38 N10 N9 111.6(6) . . ?
C45 N12 C44 116.9(7) . . ?
N2 N1 Tb1 117.0(4) . . ?
C7 N1 Tb1 132.2(6) . . ?
C7 N1 N2 110.7(7) . . ?
N6 C20 C23 113.0(6) . . ?
N6 C20 C21 121.2(6) . . ?
C21 C20 C23 125.8(6) . . ?
C74 O25 H25 109.5 . . ?
C8 N2 N1 111.1(6) . . ?
C46 N13 C47 115.8(7) . . ?
O15 C68 O16 117.5(7) . . ?
O15 C68 C67 122.4(7) . . ?
O16 C68 C67 120.0(7) . . ?
C16 N5 C17 116.3(7) . . ?
N8 C24 H24 116.9 . . ?
N8 C24 C25 126.1(7) . . ?
C25 C24 H24 116.9 . . ?
N10 N9 Tb5 117.1(4) . . ?
C37 N9 Tb5 129.5(5) . . ?
C37 N9 N10 112.9(6) . . ?
O6 C38 N10 127.4(7) . . ?
O6 C38 C39 117.0(6) . . ?
N10 C38 C39 115.5(6) . . ?
C43 C42 C41 118.2(7) . . ?
C43 C42 C44 119.4(7) . . ?
C41 C42 C44 122.3(7) . . ?
O12 C64 C63 117.4(7) . . ?
O11 C64 O12 124.1(7) . . ?
O11 C64 C63 118.4(7) . . ?
N3 C13 C19 116.2(6) . . ?
N3 C13 C12 123.3(7) . . ?
C12 C13 C19 120.4(7) . . ?
N11 C39 C38 114.0(6) . . ?
N11 C39 C40 123.5(6) . . ?
C40 C39 C38 122.5(6) . . ?
N6 C19 C13 117.0(6) . . ?
N6 C19 C18 122.4(6) . . ?
C18 C19 C13 120.6(6) . . ?
O3 C23 N7 125.3(6) . . ?
O3 C23 C20 114.8(6) . . ?
N7 C23 C20 119.9(6) . . ?
N11 C43 C42 123.3(7) . . ?
N11 C43 C49 116.5(6) . . ?
C42 C43 C49 120.2(7) . . ?
N14 C49 C43 116.9(6) . . ?
N14 C49 C48 122.0(7) . . ?
C48 C49 C43 121.0(7) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 C42 118.3(7) . . ?
C40 C41 H41 120.8 . . ?
N14 C50 C53 114.8(7) . . ?
N14 C50 C51 123.5(7) . . ?
C51 C50 C53 121.6(7) . . ?
N13 C47 C44 121.0(7) . . ?
N13 C47 C48 119.0(7) . . ?
C44 C47 C48 120.0(7) . . ?
N3 C9 C8 112.1(6) . . ?
N3 C9 C10 123.7(7) . . ?
C10 C9 C8 124.2(7) . . ?
O7 C53 C50 117.6(6) . . ?
N15 C53 O7 126.7(7) . . ?
N15 C53 C50 115.7(7) . . ?
O14 C66 O13 121.8(7) . . ?
O14 C66 C65 119.4(7) . . ?
O13 C66 C65 118.8(7) . . ?
C13 C12 C11 115.7(7) . . ?
C13 C12 C14 119.7(7) . . ?
C11 C12 C14 124.6(7) . . ?
N5 C17 C14 121.0(6) . . ?
N5 C17 C18 117.8(6) . . ?
C14 C17 C18 121.2(6) . . ?
O10 C62 C61 116.6(7) . . ?
O9 C62 O10 123.6(7) . . ?
O9 C62 C61 119.8(7) . . ?
C30 C25 C24 124.0(7) . . ?
C26 C25 C24 116.6(7) . . ?
C26 C25 C30 119.4(7) . . ?
N12 C44 C42 118.3(7) . . ?
N12 C44 C47 121.5(7) . . ?
C47 C44 C42 120.2(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
O2 C8 C9 116.4(6) . . ?
N2 C8 O2 124.6(7) . . ?
N2 C8 C9 119.0(7) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N4 C14 C12 118.2(7) . . ?
N4 C14 C17 122.4(7) . . ?
C17 C14 C12 119.4(6) . . ?
C19 C18 C17 118.7(6) . . ?
C19 C18 C22 117.8(6) . . ?
C22 C18 C17 123.5(7) . . ?
O4 C30 C25 122.5(7) . . ?
O4 C30 C29 120.1(7) . . ?
C29 C30 C25 117.4(7) . . ?
O17 C70 Tb5 60.0(4) . . ?
O17 C70 O18 119.6(8) . . ?
O17 C70 C69 122.4(9) . . ?
O18 C70 Tb5 60.5(4) . . ?
O18 C70 C69 118.0(8) . . ?
C69 C70 Tb5 170.4(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.1(7) . . ?
C41 C40 H40 120.5 . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.3(7) . . ?
C52 C51 H51 120.9 . . ?
N4 C15 H15 118.1 . . ?
N4 C15 C16 123.7(7) . . ?
C16 C15 H15 118.1 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.7(8) . . ?
C28 C29 H29 119.2 . . ?
C73 O24 H24A 109.5 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 H10 120.8 . . ?
N5 C16 C15 121.1(7) . . ?
N5 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C49 C48 C47 119.1(7) . . ?
C52 C48 C49 118.3(7) . . ?
C52 C48 C47 122.5(7) . . ?
C72 O23 H23 109.5 . . ?
N16 C54 H54 117.1 . . ?
N16 C54 C55 125.8(8) . . ?
C55 C54 H54 117.1 . . ?
C21 C22 C18 119.3(7) . . ?
C21 C22 H22 120.3 . . ?
C18 C22 H22 120.3 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(9) . . ?
C27 C26 H26 119.0 . . ?
O1 C1 C6 121.4(8) . . ?
O1 C1 C2 119.9(9) . . ?
C6 C1 C2 118.6(9) . . ?
O8 C60 C59 120.7(7) . . ?
O8 C60 C55 122.7(7) . . ?
C59 C60 C55 116.6(7) . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C60 C59 H59 119.1 . . ?
C58 C59 C60 121.7(8) . . ?
C58 C59 H59 119.1 . . ?
C60 C55 C54 122.9(7) . . ?
C56 C55 C54 117.3(8) . . ?
C56 C55 C60 119.8(7) . . ?
C51 C52 C48 119.5(7) . . ?
C51 C52 H52 120.3 . . ?
C48 C52 H52 120.3 . . ?
N12 C45 H45 119.5 . . ?
N12 C45 C46 121.1(8) . . ?
C46 C45 H45 119.5 . . ?
N13 C46 C45 123.8(8) . . ?
N13 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
N1 C7 H7 117.7 . . ?
N1 C7 C6 124.5(9) . . ?
C6 C7 H7 117.7 . . ?
O5 C31 C32 120.4(8) . . ?
O5 C31 C36 122.1(7) . . ?
C36 C31 C32 117.6(7) . . ?
O20 C71 H71A 109.5 . . ?
O20 C71 H71B 109.5 . . ?
O20 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N9 C37 H37 115.1 . . ?
N9 C37 C36 129.9(8) . . ?
C36 C37 H37 115.1 . . ?
C26 C27 C28 119.7(8) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.4(9) . . ?
C57 C56 H56 118.8 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(9) . . ?
C33 C32 H32 119.5 . . ?
C1 C6 C7 124.1(8) . . ?
C1 C6 C5 120.1(10) . . ?
C5 C6 C7 115.8(10) . . ?
C31 C36 C37 120.0(7) . . ?
C31 C36 C35 120.2(8) . . ?
C35 C36 C37 119.7(8) . . ?
C59 C58 H58 119.6 . . ?
C59 C58 C57 120.9(8) . . ?
C57 C58 H58 119.6 . . ?
C56 C57 C58 118.5(8) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O24 C73 H73A 109.5 . . ?
O24 C73 H73B 109.5 . . ?
O24 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(12) . . ?
C3 C2 H2 119.7 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O25 C74 H74A 109.5 . . ?
O25 C74 H74B 109.5 . . ?
O25 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(13) . . ?
C4 C5 H5 120.5 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(9) . . ?
C34 C35 H35 119.4 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(9) . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 118.3(9) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(12) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.8(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O23 C72 H72A 109.5 . . ?
O23 C72 H72B 109.5 . . ?
O23 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb4 Tb3 3.7640(5) . ?
Tb4 O15 2.641(5) . ?
Tb4 O22 2.237(5) . ?
Tb4 O6 2.428(5) . ?
Tb4 O16 2.634(5) . ?
Tb4 O21 2.410(4) . ?
Tb4 O7 2.421(5) . ?
Tb4 O20 2.369(5) . ?
Tb4 N14 2.579(6) . ?
Tb4 N11 2.600(6) . ?
Tb2 Tb3 3.7304(5) . ?
Tb2 Tb1 3.9184(5) . ?
Tb2 O2 2.307(5) . ?
Tb2 O21 2.381(4) . ?
Tb2 O3 2.318(5) . ?
Tb2 O12 2.222(5) . ?
Tb2 O19 2.377(5) . ?
Tb2 O13 2.434(5) . ?
Tb2 N3 2.524(6) . ?
Tb2 N6 2.552(6) . ?
Tb3 O22 2.227(5) . ?
Tb3 O21 2.391(5) . ?
Tb3 O3 2.321(4) . ?
Tb3 O14 2.328(5) . ?
Tb3 O10 2.293(5) . ?
Tb3 O4 2.220(5) . ?
Tb3 N8 2.517(6) . ?
Tb5 O6 2.400(5) . ?
Tb5 O16 2.365(5) . ?
Tb5 O11 2.354(5) . ?
Tb5 O9 2.320(5) . ?
Tb5 O5 2.182(5) . ?
Tb5 O17 2.427(5) . ?
Tb5 O18 2.437(5) . ?
Tb5 N9 2.477(6) . ?
Tb5 C70 2.797(9) . ?
Tb1 O15 2.374(5) . ?
Tb1 O2 2.374(5) . ?
Tb1 O7 2.397(5) . ?
Tb1 O1 2.183(5) . ?
Tb1 O13 2.482(5) . ?
Tb1 O8 2.239(5) . ?
Tb1 N16 2.482(6) . ?
Tb1 N1 2.528(7) . ?
O15 C68 1.263(9) . ?
O6 C38 1.290(8) . ?
O16 C68 1.272(9) . ?
O2 C8 1.316(8) . ?
O7 C53 1.311(9) . ?
O3 C23 1.291(8) . ?
O12 C64 1.273(9) . ?
O14 C66 1.242(9) . ?
O10 C62 1.277(9) . ?
O11 C64 1.241(9) . ?
O19 H19A 0.9218 . ?
O19 H19B 0.9211 . ?
O1 C1 1.337(10) . ?
O4 C30 1.320(9) . ?
O13 C66 1.288(9) . ?
O9 C62 1.262(9) . ?
O5 C31 1.311(9) . ?
O20 H20 0.880(10) . ?
O20 C71 1.504(11) . ?
N3 C13 1.363(9) . ?
N3 C9 1.327(9) . ?
O17 C70 1.249(10) . ?
N7 N8 1.429(7) . ?
N7 C23 1.307(9) . ?
N14 C49 1.353(9) . ?
N14 C50 1.323(9) . ?
N6 C20 1.342(9) . ?
N6 C19 1.348(8) . ?
O8 C60 1.305(9) . ?
O18 C70 1.288(10) . ?
N8 C24 1.303(9) . ?
N11 C39 1.317(9) . ?
N11 C43 1.353(9) . ?
N15 N16 1.412(8) . ?
N15 C53 1.303(9) . ?
N16 C54 1.297(10) . ?
N4 C14 1.344(9) . ?
N4 C15 1.308(10) . ?
N10 N9 1.391(8) . ?
N10 C38 1.312(9) . ?
N12 C44 1.342(9) . ?
N12 C45 1.324(10) . ?
N1 N2 1.430(9) . ?
N1 C7 1.293(10) . ?
C20 C23 1.483(9) . ?
C20 C21 1.398(10) . ?
O25 H25 0.8400 . ?
O25 C74 1.416(11) . ?
N2 C8 1.299(10) . ?
N13 C47 1.351(9) . ?
N13 C46 1.315(10) . ?
C68 C67 1.482(11) . ?
N5 C17 1.365(9) . ?
N5 C16 1.321(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.445(10) . ?
N9 C37 1.243(10) . ?
C38 C39 1.488(9) . ?
C42 C43 1.400(10) . ?
C42 C41 1.406(11) . ?
C42 C44 1.461(10) . ?
C64 C63 1.517(11) . ?
C13 C19 1.451(9) . ?
C13 C12 1.395(9) . ?
C39 C40 1.414(10) . ?
C19 C18 1.390(10) . ?
C43 C49 1.441(10) . ?
C49 C48 1.407(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(10) . ?
C50 C53 1.476(10) . ?
C50 C51 1.409(10) . ?
C47 C44 1.408(10) . ?
C47 C48 1.455(10) . ?
C9 C8 1.485(10) . ?
C9 C10 1.388(10) . ?
C66 C65 1.477(11) . ?
C12 C11 1.432(10) . ?
C12 C14 1.453(10) . ?
C17 C14 1.398(10) . ?
C17 C18 1.457(9) . ?
C62 C61 1.502(11) . ?
C25 C30 1.420(11) . ?
C25 C26 1.396(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.347(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C18 C22 1.408(10) . ?
C30 C29 1.406(10) . ?
C70 C69 1.482(13) . ?
C40 H40 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.370(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(12) . ?
O24 H24A 0.8400 . ?
O24 C73 1.369(12) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C48 C52 1.400(11) . ?
O23 H23 0.8400 . ?
O23 C72 1.377(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.442(11) . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.352(11) . ?
C1 C6 1.401(13) . ?
C1 C2 1.402(13) . ?
C60 C59 1.405(11) . ?
C60 C55 1.423(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(13) . ?
C59 H59 0.9500 . ?
C59 C58 1.385(11) . ?
C55 C56 1.406(11) . ?
C52 H52 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.390(12) . ?
C46 H46 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.467(13) . ?
C31 C32 1.415(11) . ?
C31 C36 1.401(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.470(11) . ?
C27 H27 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.355(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.347(13) . ?
C6 C5 1.404(13) . ?
C36 C35 1.402(12) . ?
C58 H58 0.9500 . ?
C58 C57 1.394(13) . ?
C57 H57 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.344(15) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.364(17) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(14) . ?
C34 H34 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb4 O15 C68 O16 -5.7(7) . . . . ?
Tb4 O15 C68 C67 173.1(6) . . . . ?
Tb4 O6 C38 N10 -173.9(6) . . . . ?
Tb4 O6 C38 C39 5.9(10) . . . . ?
Tb4 O16 C68 O15 5.7(7) . . . . ?
Tb4 O16 C68 C67 -173.1(6) . . . . ?
Tb4 O7 C53 N15 168.8(6) . . . . ?
Tb4 O7 C53 C50 -12.7(9) . . . . ?
Tb4 N14 C49 C43 -6.9(9) . . . . ?
Tb4 N14 C49 C48 171.8(5) . . . . ?
Tb4 N14 C50 C53 7.4(9) . . . . ?
Tb4 N14 C50 C51 -172.9(6) . . . . ?
Tb4 N11 C39 C38 -2.4(8) . . . . ?
Tb4 N11 C39 C40 176.1(5) . . . . ?
Tb4 N11 C43 C42 -176.0(5) . . . . ?
Tb4 N11 C43 C49 3.3(9) . . . . ?
Tb2 O2 C8 N2 160.5(6) . . . . ?
Tb2 O2 C8 C9 -16.6(9) . . . . ?
Tb2 O3 C23 N7 177.6(5) . . . . ?
Tb2 O3 C23 C20 -2.2(9) . . . . ?
Tb2 O13 C66 O14 -36.7(9) . . . . ?
Tb2 O13 C66 C65 140.5(6) . . . . ?
Tb2 N3 C13 C19 -6.8(8) . . . . ?
Tb2 N3 C13 C12 174.0(5) . . . . ?
Tb2 N3 C9 C8 5.1(8) . . . . ?
Tb2 N3 C9 C10 -175.8(6) . . . . ?
Tb2 N6 C20 C23 -4.3(8) . . . . ?
Tb2 N6 C20 C21 176.8(6) . . . . ?
Tb2 N6 C19 C13 4.3(8) . . . . ?
Tb2 N6 C19 C18 -175.2(5) . . . . ?
Tb3 O3 C23 N7 -13.1(10) . . . . ?
Tb3 O3 C23 C20 167.1(4) . . . . ?
Tb3 O14 C66 O13 -18.4(13) . . . . ?
Tb3 O14 C66 C65 164.4(6) . . . . ?
Tb3 O10 C62 O9 -12.6(12) . . . . ?
Tb3 O10 C62 C61 165.1(6) . . . . ?
Tb3 O4 C30 C25 27.1(11) . . . . ?
Tb3 O4 C30 C29 -153.7(6) . . . . ?
Tb3 N8 C24 C25 -14.2(11) . . . . ?
Tb5 O6 C38 N10 14.6(11) . . . . ?
Tb5 O6 C38 C39 -165.6(5) . . . . ?
Tb5 O16 C68 O15 -142.9(7) . . . . ?
Tb5 O16 C68 C67 38.3(13) . . . . ?
Tb5 O11 C64 O12 2.1(14) . . . . ?
Tb5 O11 C64 C63 -176.3(7) . . . . ?
Tb5 O9 C62 O10 -117.8(8) . . . . ?
Tb5 O9 C62 C61 64.6(10) . . . . ?
Tb5 O5 C31 C32 177.6(7) . . . . ?
Tb5 O5 C31 C36 -3.9(15) . . . . ?
Tb5 O17 C70 O18 -11.0(8) . . . . ?
Tb5 O17 C70 C69 169.1(8) . . . . ?
Tb5 O18 C70 O17 10.9(8) . . . . ?
Tb5 O18 C70 C69 -169.1(8) . . . . ?
Tb5 N9 C37 C36 12.2(14) . . . . ?
Tb1 O15 C68 O16 162.1(6) . . . . ?
Tb1 O15 C68 C67 -19.1(14) . . . . ?
Tb1 O2 C8 N2 -12.8(10) . . . . ?
Tb1 O2 C8 C9 170.1(5) . . . . ?
Tb1 O7 C53 N15 -6.3(10) . . . . ?
Tb1 O7 C53 C50 172.2(5) . . . . ?
Tb1 O1 C1 C6 -3.2(15) . . . . ?
Tb1 O1 C1 C2 178.3(7) . . . . ?
Tb1 O13 C66 O14 134.1(6) . . . . ?
Tb1 O13 C66 C65 -48.6(10) . . . . ?
Tb1 O8 C60 C59 -156.8(6) . . . . ?
Tb1 O8 C60 C55 23.0(13) . . . . ?
Tb1 N16 C54 C55 -3.4(13) . . . . ?
Tb1 N1 N2 C8 15.3(8) . . . . ?
Tb1 N1 C7 C6 -2.1(15) . . . . ?
O6 C38 C39 N11 -1.8(10) . . . . ?
O6 C38 C39 C40 179.6(7) . . . . ?
O1 C1 C6 C7 2.8(15) . . . . ?
O1 C1 C6 C5 -179.7(11) . . . . ?
O1 C1 C2 C3 178.3(10) . . . . ?
O4 C30 C29 C28 -179.7(7) . . . . ?
O5 C31 C32 C33 178.4(11) . . . . ?
O5 C31 C36 C37 2.0(14) . . . . ?
O5 C31 C36 C35 -179.8(10) . . . . ?
N3 C13 C19 N6 1.5(10) . . . . ?
N3 C13 C19 C18 -178.9(7) . . . . ?
N3 C13 C12 C11 0.6(11) . . . . ?
N3 C13 C12 C14 179.2(7) . . . . ?
N3 C9 C8 O2 6.2(10) . . . . ?
N3 C9 C8 N2 -171.1(7) . . . . ?
N3 C9 C10 C11 2.6(13) . . . . ?
N7 N8 C24 C25 -179.5(7) . . . . ?
N14 C49 C48 C47 178.4(7) . . . . ?
N14 C49 C48 C52 1.7(11) . . . . ?
N14 C50 C53 O7 2.7(10) . . . . ?
N14 C50 C53 N15 -178.6(7) . . . . ?
N14 C50 C51 C52 0.0(13) . . . . ?
N6 C20 C23 O3 4.1(9) . . . . ?
N6 C20 C23 N7 -175.7(6) . . . . ?
N6 C20 C21 C22 -0.9(12) . . . . ?
N6 C19 C18 C17 178.5(7) . . . . ?
N6 C19 C18 C22 -2.0(11) . . . . ?
O8 C60 C59 C58 -177.1(8) . . . . ?
O8 C60 C55 C54 -1.9(13) . . . . ?
O8 C60 C55 C56 177.4(8) . . . . ?
N8 N7 C23 O3 1.4(10) . . . . ?
N8 N7 C23 C20 -178.8(6) . . . . ?
N8 C24 C25 C30 -2.3(13) . . . . ?
N8 C24 C25 C26 177.0(8) . . . . ?
N11 C39 C40 C41 -0.5(12) . . . . ?
N11 C43 C49 N14 2.3(10) . . . . ?
N11 C43 C49 C48 -176.5(7) . . . . ?
N15 N16 C54 C55 177.8(7) . . . . ?
N16 N15 C53 O7 -0.6(11) . . . . ?
N16 N15 C53 C50 -179.1(6) . . . . ?
N16 C54 C55 C60 -5.4(13) . . . . ?
N16 C54 C55 C56 175.2(8) . . . . ?
N4 C15 C16 N5 0.4(12) . . . . ?
N10 N9 C37 C36 -176.5(8) . . . . ?
N10 C38 C39 N11 178.0(7) . . . . ?
N10 C38 C39 C40 -0.5(11) . . . . ?
N12 C45 C46 N13 -0.6(14) . . . . ?
N1 N2 C8 O2 -2.5(11) . . . . ?
N1 N2 C8 C9 174.5(6) . . . . ?
N1 C7 C6 C1 -0.4(17) . . . . ?
N1 C7 C6 C5 -178.0(11) . . . . ?
C20 N6 C19 C13 -177.9(6) . . . . ?
C20 N6 C19 C18 2.5(11) . . . . ?
C20 C21 C22 C18 1.4(12) . . . . ?
N2 N1 C7 C6 177.6(9) . . . . ?
N13 C47 C44 N12 2.1(12) . . . . ?
N13 C47 C44 C42 -177.4(7) . . . . ?
N13 C47 C48 C49 179.8(7) . . . . ?
N13 C47 C48 C52 -3.7(12) . . . . ?
N5 C17 C14 N4 -1.7(11) . . . . ?
N5 C17 C14 C12 179.5(7) . . . . ?
N5 C17 C18 C19 -179.2(7) . . . . ?
N5 C17 C18 C22 1.4(11) . . . . ?
C24 C25 C30 O4 -0.7(12) . . . . ?
C24 C25 C30 C29 -179.9(7) . . . . ?
C24 C25 C26 C27 180.0(8) . . . . ?
N9 N10 C38 O6 -1.1(12) . . . . ?
N9 N10 C38 C39 179.1(6) . . . . ?
N9 C37 C36 C31 -7.4(15) . . . . ?
N9 C37 C36 C35 174.5(11) . . . . ?
C38 N10 N9 Tb5 -12.8(8) . . . . ?
C38 N10 N9 C37 174.7(7) . . . . ?
C38 C39 C40 C41 177.9(7) . . . . ?
C42 C43 C49 N14 -178.4(7) . . . . ?
C42 C43 C49 C48 2.9(11) . . . . ?
C42 C41 C40 C39 -2.0(11) . . . . ?
C13 N3 C9 C8 176.3(6) . . . . ?
C13 N3 C9 C10 -4.7(11) . . . . ?
C13 C19 C18 C17 -1.1(10) . . . . ?
C13 C19 C18 C22 178.4(7) . . . . ?
C13 C12 C11 C10 -2.8(12) . . . . ?
C13 C12 C14 N4 -178.4(7) . . . . ?
C13 C12 C14 C17 0.5(11) . . . . ?
C39 N11 C43 C42 -3.1(11) . . . . ?
C39 N11 C43 C49 176.2(6) . . . . ?
C19 N6 C20 C23 177.9(6) . . . . ?
C19 N6 C20 C21 -1.0(11) . . . . ?
C19 C13 C12 C11 -178.6(7) . . . . ?
C19 C13 C12 C14 -0.1(11) . . . . ?
C19 C18 C22 C21 0.0(11) . . . . ?
C23 N7 N8 Tb3 9.4(7) . . . . ?
C23 N7 N8 C24 176.4(6) . . . . ?
C23 C20 C21 C22 -179.7(7) . . . . ?
C43 N11 C39 C38 -175.5(6) . . . . ?
C43 N11 C39 C40 3.0(11) . . . . ?
C43 C42 C41 C40 1.9(11) . . . . ?
C43 C42 C44 N12 178.5(7) . . . . ?
C43 C42 C44 C47 -1.9(11) . . . . ?
C43 C49 C48 C47 -3.0(11) . . . . ?
C43 C49 C48 C52 -179.6(7) . . . . ?
C49 N14 C50 C53 -179.1(6) . . . . ?
C49 N14 C50 C51 0.6(12) . . . . ?
C49 C48 C52 C51 -1.0(12) . . . . ?
C41 C42 C43 N11 0.7(11) . . . . ?
C41 C42 C43 C49 -178.6(7) . . . . ?
C41 C42 C44 N12 -3.3(11) . . . . ?
C41 C42 C44 C47 176.2(7) . . . . ?
C50 N14 C49 C43 179.8(7) . . . . ?
C50 N14 C49 C48 -1.5(11) . . . . ?
C50 C51 C52 C48 0.2(12) . . . . ?
C47 N13 C46 C45 1.7(13) . . . . ?
C47 C48 C52 C51 -177.6(8) . . . . ?
C9 N3 C13 C19 -177.8(6) . . . . ?
C9 N3 C13 C12 3.0(11) . . . . ?
C53 N15 N16 Tb1 7.0(8) . . . . ?
C53 N15 N16 C54 -174.0(7) . . . . ?
C53 C50 C51 C52 179.7(8) . . . . ?
C12 C13 C19 N6 -179.2(7) . . . . ?
C12 C13 C19 C18 0.4(11) . . . . ?
C12 C11 C10 C9 1.4(13) . . . . ?
C17 N5 C16 C15 -2.2(11) . . . . ?
C17 C18 C22 C21 179.5(7) . . . . ?
C25 C30 C29 C28 -0.5(11) . . . . ?
C25 C26 C27 C28 0.1(14) . . . . ?
C44 N12 C45 C46 0.2(12) . . . . ?
C44 C42 C43 N11 178.9(7) . . . . ?
C44 C42 C43 C49 -0.4(11) . . . . ?
C44 C42 C41 C40 -176.3(7) . . . . ?
C44 C47 C48 C49 0.6(11) . . . . ?
C44 C47 C48 C52 177.1(7) . . . . ?
C21 C20 C23 O3 -177.0(7) . . . . ?
C21 C20 C23 N7 3.2(12) . . . . ?
C11 C12 C14 N4 0.0(11) . . . . ?
C11 C12 C14 C17 178.9(7) . . . . ?
C8 C9 C10 C11 -178.5(8) . . . . ?
C14 N4 C15 C16 0.8(11) . . . . ?
C14 C12 C11 C10 178.8(8) . . . . ?
C14 C17 C18 C19 1.5(11) . . . . ?
C14 C17 C18 C22 -177.9(7) . . . . ?
C18 C17 C14 N4 177.6(7) . . . . ?
C18 C17 C14 C12 -1.3(10) . . . . ?
C30 C25 C26 C27 -0.7(13) . . . . ?
C30 C29 C28 C27 -0.1(12) . . . . ?
C51 C50 C53 O7 -177.0(7) . . . . ?
C51 C50 C53 N15 1.6(11) . . . . ?
C15 N4 C14 C12 178.7(7) . . . . ?
C15 N4 C14 C17 -0.1(10) . . . . ?
C29 C28 C27 C26 0.3(13) . . . . ?
C10 C9 C8 O2 -172.9(8) . . . . ?
C10 C9 C8 N2 9.8(12) . . . . ?
C16 N5 C17 C14 2.8(11) . . . . ?
C16 N5 C17 C18 -176.5(7) . . . . ?
C48 C47 C44 N12 -178.6(7) . . . . ?
C48 C47 C44 C42 1.9(11) . . . . ?
C54 C55 C56 C57 -178.6(9) . . . . ?
C26 C25 C30 O4 -180.0(7) . . . . ?
C26 C25 C30 C29 0.9(11) . . . . ?
C1 C6 C5 C4 2(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C60 C59 C58 C57 -2.5(14) . . . . ?
C60 C55 C56 C57 2.0(14) . . . . ?
C59 C60 C55 C54 177.9(8) . . . . ?
C59 C60 C55 C56 -2.7(12) . . . . ?
C59 C58 C57 C56 1.5(15) . . . . ?
C55 C60 C59 C58 3.0(12) . . . . ?
C55 C56 C57 C58 -1.3(15) . . . . ?
C45 N12 C44 C42 178.6(7) . . . . ?
C45 N12 C44 C47 -0.9(11) . . . . ?
C46 N13 C47 C44 -2.4(11) . . . . ?
C46 N13 C47 C48 178.4(7) . . . . ?
C7 N1 N2 C8 -164.5(8) . . . . ?
C7 C6 C5 C4 179.8(15) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C31 C36 C35 C34 1(2) . . . . ?
C37 C36 C35 C34 179.4(12) . . . . ?
C32 C31 C36 C37 -179.4(9) . . . . ?
C32 C31 C36 C35 -1.2(15) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C6 C1 C2 C3 -0.3(16) . . . . ?
C6 C5 C4 C3 -2(3) . . . . ?
C36 C31 C32 C33 -0.3(16) . . . . ?
C36 C35 C34 C33 0(2) . . . . ?
C2 C1 C6 C7 -178.6(9) . . . . ?
C2 C1 C6 C5 -1.1(16) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
