#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305895.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_4305895
loop_
_publ_author_name
'Xueqin Song'
'Xiaoyan Zhou'
'Weisheng Liu'
'Wei Dou'
'Jingxin Ma'
'Xiaoliang Tang'
'Jiangrong Zheng'
_publ_section_title
;
Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes
with Structurally Related New Tetrapodal Ligands Featuring Salicylamide
Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11501
_journal_page_last               11513
_journal_paper_doi               10.1021/ic8008267
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C549 H504 N72 O180 Tb12, 18(C4 H10 O) '
_chemical_formula_sum            'C621 H684 N72 O198 Tb12'
_chemical_formula_weight         14231.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   39.560(2)
_cell_length_b                   39.560(2)
_cell_length_c                   24.2198(14)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.30
_cell_volume                     32826(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14556
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         12699
_refine_ls_number_restraints     2371
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.612
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1520P)²+588.1345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                9455
_reflns_number_total             12699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_004.cif
_cod_data_source_block           s2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C621 H684 N72 O198 Tb12 '
_cod_database_code               4305895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.865504(9) 0.682711(10) 0.53452(2) 0.06807(9) Uani 1 1 d . . .
Tb2 Tb 0.6667 0.3333 0.63674(3) 0.06783(17) Uani 1 3 d S . .
N1 N 0.7520(3) 0.6040(3) 0.6089(5) 0.129(2) Uani 1 1 d U . .
H1 H 0.7318 0.5936 0.6300 0.155 Uiso 1 1 calc R . .
N2 N 0.7833(2) 0.7177(2) 0.4665(4) 0.125(2) Uani 1 1 d DU . .
H2 H 0.7716 0.7278 0.4488 0.150 Uiso 1 1 calc R . .
N3 N 0.7981(2) 0.5930(2) 0.4070(3) 0.131(2) Uani 1 1 d DU . .
H3 H 0.7810 0.5713 0.3924 0.157 Uiso 1 1 calc R . .
N4 N 0.6878(3) 0.4171(3) 0.7679(5) 0.134(2) Uani 1 1 d U . .
H4 H 0.7014 0.4331 0.7937 0.161 Uiso 1 1 calc R . .
N5 N 0.8890(2) 0.7415(2) 0.6174(3) 0.126(3) Uani 1 1 d DU . .
N6 N 0.9282(2) 0.7272(2) 0.4650(3) 0.122(3) Uani 1 1 d DU . .
N7 N 0.89981(18) 0.6424(2) 0.5854(3) 0.115(2) Uani 1 1 d DU . .
N8 N 0.6209(2) 0.35542(19) 0.5752(3) 0.129(3) Uani 1 1 d DU . .
O1 O 0.7369(2) 0.6024(2) 0.7192(3) 0.1091(18) Uani 1 1 d U . .
O2 O 0.64223(17) 0.51863(19) 0.7408(3) 0.0998(19) Uani 1 1 d U . .
O3 O 0.7200(2) 0.5451(2) 0.8668(3) 0.108(2) Uani 1 1 d U . .
O4 O 0.7350(2) 0.49933(19) 0.7487(3) 0.1070(17) Uani 1 1 d U . .
O5 O 0.80721(18) 0.65528(18) 0.5839(3) 0.0979(17) Uani 1 1 d U . .
O6 O 0.83469(16) 0.70514(17) 0.4772(3) 0.0954(14) Uani 1 1 d U . .
O7 O 0.83344(19) 0.62677(19) 0.4806(3) 0.0995(17) Uani 1 1 d U . .
O8 O 0.69494(16) 0.38711(15) 0.6963(3) 0.0894(15) Uani 1 1 d U . .
O9 O 0.89740(19) 0.71515(18) 0.6233(3) 0.132(2) Uani 1 1 d DU . .
O10 O 0.86878(18) 0.74110(19) 0.5779(3) 0.113(2) Uani 1 1 d DU . .
O11 O 0.8937(3) 0.7644(2) 0.6566(3) 0.172(3) Uani 1 1 d DU . .
O12 O 0.90140(18) 0.69474(18) 0.4491(3) 0.117(2) Uani 1 1 d DU . .
O13 O 0.9260(2) 0.7412(2) 0.5099(3) 0.138(3) Uani 1 1 d DU . .
O14 O 0.96003(19) 0.7423(3) 0.4383(4) 0.203(5) Uani 1 1 d DU . .
O15 O 0.91685(19) 0.6652(2) 0.5455(3) 0.129(2) Uani 1 1 d DU . .
O16 O 0.86491(14) 0.63319(19) 0.5967(3) 0.1079(19) Uani 1 1 d DU . .
O17 O 0.91176(19) 0.6203(2) 0.6027(4) 0.176(4) Uani 1 1 d DU . .
O18 O 0.63876(19) 0.37459(17) 0.6169(3) 0.108(2) Uani 1 1 d DU . .
O19 O 0.6201(2) 0.32436(17) 0.5643(3) 0.143(3) Uani 1 1 d DU . .
O20 O 0.6070(2) 0.3690(2) 0.5416(4) 0.179(3) Uani 1 1 d DU . .
O21 O 0.77961(17) 0.4723(3) 0.9070(4) 0.162(4) Uani 1 1 d DU . .
O22 O 0.9671(3) 0.6080(2) 0.1303(4) 0.213(3) Uani 1 1 d DU . .
C1 C 0.70807(19) 0.5406(2) 0.7694(4) 0.0698(15) Uani 1 1 d U . .
C2 C 0.7142(2) 0.5822(2) 0.7728(4) 0.0875(19) Uani 1 1 d U . .
H2A H 0.7292 0.5957 0.8053 0.105 Uiso 1 1 calc R . .
H2B H 0.6894 0.5815 0.7740 0.105 Uiso 1 1 calc R . .
C3 C 0.6797(2) 0.5204(2) 0.7223(4) 0.087(2) Uani 1 1 d U . .
H3A H 0.6757 0.4944 0.7164 0.104 Uiso 1 1 calc R . .
H3B H 0.6893 0.5353 0.6884 0.104 Uiso 1 1 calc R . .
C4 C 0.6935(3) 0.5203(3) 0.8200(4) 0.098(2) Uani 1 1 d U . .
H4A H 0.6929 0.4955 0.8187 0.118 Uiso 1 1 calc R . .
H4B H 0.6671 0.5152 0.8262 0.118 Uiso 1 1 calc R . .
C5 C 0.7456(3) 0.5424(3) 0.7589(5) 0.100(2) Uani 1 1 d U . .
H5A H 0.7628 0.5532 0.7906 0.120 Uiso 1 1 calc R . .
H5B H 0.7584 0.5584 0.7269 0.120 Uiso 1 1 calc R . .
C6 C 0.7797(3) 0.6381(3) 0.6166(5) 0.108(2) Uani 1 1 d U . .
C7 C 0.7763(3) 0.6591(2) 0.6698(4) 0.107(2) Uani 1 1 d DU . .
C8 C 0.7534(2) 0.6431(2) 0.7177(3) 0.094(2) Uani 1 1 d DU . .
C9 C 0.7525(3) 0.6648(2) 0.7609(4) 0.109(3) Uani 1 1 d DU . .
H9 H 0.7420 0.6531 0.7947 0.131 Uiso 1 1 calc R . .
C10 C 0.7678(3) 0.7053(2) 0.7536(4) 0.117(3) Uani 1 1 d DU . .
H10 H 0.7617 0.7200 0.7775 0.141 Uiso 1 1 calc R . .
C11 C 0.7922(3) 0.7218(3) 0.7092(4) 0.113(3) Uani 1 1 d DU . .
H11 H 0.8066 0.7489 0.7068 0.136 Uiso 1 1 calc R . .
C12 C 0.7964(3) 0.7001(2) 0.6679(4) 0.113(2) Uani 1 1 d DU . .
H12 H 0.8128 0.7129 0.6382 0.135 Uiso 1 1 calc R . .
C13 C 0.7559(4) 0.5848(3) 0.5657(6) 0.139(3) Uani 1 1 d DU . .
H13A H 0.7816 0.5875 0.5671 0.167 Uiso 1 1 calc R . .
H13B H 0.7542 0.5969 0.5318 0.167 Uiso 1 1 calc R . .
C14 C 0.72541(11) 0.54141(14) 0.56395(15) 0.146(3) Uani 1 1 d DU . .
C15 C 0.73214(11) 0.51396(16) 0.59067(14) 0.149(3) Uani 1 1 d DU . .
H15 H 0.7553 0.5218 0.6099 0.178 Uiso 1 1 calc R . .
C16 C 0.70404(15) 0.47538(18) 0.5880(2) 0.149(3) Uani 1 1 d DU . .
H16 H 0.7083 0.4569 0.6055 0.179 Uiso 1 1 calc R . .
C17 C 0.67018(19) 0.4634(2) 0.5604(3) 0.155(3) Uani 1 1 d DU . .
H17 H 0.6515 0.4371 0.5599 0.186 Uiso 1 1 calc R . .
C18 C 0.6630(2) 0.4899(2) 0.5331(3) 0.155(3) Uani 1 1 d DU . .
H18 H 0.6402 0.4817 0.5131 0.186 Uiso 1 1 calc R . .
C19 C 0.69065(19) 0.5287(2) 0.5364(3) 0.141(3) Uani 1 1 d DU . .
H19 H 0.6858 0.5470 0.5195 0.169 Uiso 1 1 calc R . .
C20 C 0.8192(2) 0.7241(3) 0.4510(5) 0.101(2) Uani 1 1 d DU . .
C21 C 0.8412(2) 0.7496(2) 0.4011(4) 0.102(2) Uani 1 1 d DU . .
C22 C 0.8391(2) 0.7811(2) 0.3778(4) 0.098(2) Uani 1 1 d DU . .
C23 C 0.8581(2) 0.8017(3) 0.3311(4) 0.109(3) Uani 1 1 d DU . .
H23 H 0.8556 0.8226 0.3184 0.131 Uiso 1 1 calc R . .
C24 C 0.8814(2) 0.7895(2) 0.3037(5) 0.114(3) Uani 1 1 d DU . .
H24 H 0.8927 0.8005 0.2699 0.137 Uiso 1 1 calc R . .
C25 C 0.8876(3) 0.7617(2) 0.3263(4) 0.109(3) Uani 1 1 d DU . .
H25 H 0.9059 0.7563 0.3105 0.131 Uiso 1 1 calc R . .
C26 C 0.8674(2) 0.7415(3) 0.3718(4) 0.104(2) Uani 1 1 d DU . .
H26 H 0.8709 0.7212 0.3843 0.124 Uiso 1 1 calc R . .
C27 C 0.7658(2) 0.6929(3) 0.5146(4) 0.127(2) Uani 1 1 d DU . .
H27A H 0.7847 0.6993 0.5441 0.152 Uiso 1 1 calc R . .
H27B H 0.7541 0.6655 0.5054 0.152 Uiso 1 1 calc R . .
C28 C 0.73552(15) 0.70355(10) 0.52943(15) 0.130(3) Uani 1 1 d DU . .
C29 C 0.73730(18) 0.73131(10) 0.56570(14) 0.148(3) Uani 1 1 d DU . .
H29 H 0.7608 0.7492 0.5820 0.178 Uiso 1 1 calc R . .
C30 C 0.70355(19) 0.73208(14) 0.5773(2) 0.147(3) Uani 1 1 d DU . .
H30 H 0.7045 0.7506 0.6018 0.177 Uiso 1 1 calc R . .
C31 C 0.66866(19) 0.7060(2) 0.5534(3) 0.152(4) Uani 1 1 d DU . .
H31 H 0.6463 0.7072 0.5615 0.182 Uiso 1 1 calc R . .
C32 C 0.66650(19) 0.6782(2) 0.5179(3) 0.151(3) Uani 1 1 d DU . .
H32 H 0.6428 0.6602 0.5021 0.182 Uiso 1 1 calc R . .
C33 C 0.69966(19) 0.67741(19) 0.5058(3) 0.133(3) Uani 1 1 d DU . .
H33 H 0.6984 0.6588 0.4810 0.159 Uiso 1 1 calc R . .
C34 C 0.8223(2) 0.5956(3) 0.4485(4) 0.114(2) Uani 1 1 d DU . .
C35 C 0.8295(2) 0.56434(18) 0.4591(3) 0.100(2) Uani 1 1 d DU . .
C36 C 0.8296(2) 0.53803(18) 0.4200(3) 0.098(2) Uani 1 1 d DU . .
C37 C 0.8340(2) 0.50714(19) 0.4350(3) 0.107(3) Uani 1 1 d DU . .
H37 H 0.8375 0.4923 0.4081 0.128 Uiso 1 1 calc R . .
C38 C 0.8333(3) 0.49794(19) 0.4907(3) 0.114(3) Uani 1 1 d DU . .
H38 H 0.8300 0.4739 0.5019 0.136 Uiso 1 1 calc R . .
C39 C 0.8378(2) 0.52566(19) 0.5284(3) 0.111(3) Uani 1 1 d DU . .
H39 H 0.8455 0.5242 0.5642 0.134 Uiso 1 1 calc R . .
C40 C 0.8313(2) 0.5554(2) 0.5145(3) 0.111(2) Uani 1 1 d DU . .
H40 H 0.8280 0.5698 0.5422 0.134 Uiso 1 1 calc R . .
C41 C 0.8039(3) 0.6311(2) 0.3897(4) 0.128(2) Uani 1 1 d DU . .
H41A H 0.8315 0.6495 0.3848 0.154 Uiso 1 1 calc R . .
H41B H 0.7938 0.6414 0.4175 0.154 Uiso 1 1 calc R . .
C42 C 0.78280(12) 0.62573(8) 0.3365(2) 0.134(3) Uani 1 1 d DU . .
C43 C 0.80651(13) 0.64224(7) 0.2900(3) 0.147(3) Uani 1 1 d DU . .
H43 H 0.8335 0.6537 0.2930 0.177 Uiso 1 1 calc R . .
C44 C 0.78996(16) 0.64142(11) 0.2405(3) 0.160(3) Uani 1 1 d DU . .
H44 H 0.8060 0.6526 0.2100 0.192 Uiso 1 1 calc R . .
C45 C 0.7506(2) 0.6248(2) 0.2341(3) 0.164(4) Uani 1 1 d DU . .
H45 H 0.7401 0.6244 0.1996 0.196 Uiso 1 1 calc R . .
C46 C 0.7263(2) 0.6085(2) 0.2794(3) 0.158(3) Uani 1 1 d DU . .
H46 H 0.6994 0.5974 0.2759 0.189 Uiso 1 1 calc R . .
C47 C 0.74280(19) 0.60902(19) 0.3295(3) 0.141(3) Uani 1 1 d DU . .
H47 H 0.7265 0.5978 0.3598 0.170 Uiso 1 1 calc R . .
C48 C 0.7025(3) 0.4135(3) 0.7252(5) 0.103(2) Uani 1 1 d U . .
C49 C 0.74612(14) 0.45216(16) 0.71186(14) 0.110(2) Uani 1 1 d DU . .
C50 C 0.76253(14) 0.49264(16) 0.72429(13) 0.105(2) Uani 1 1 d DU . .
C51 C 0.80060(17) 0.5226(2) 0.71538(18) 0.110(2) Uani 1 1 d DU . .
H51 H 0.8081 0.5482 0.7251 0.132 Uiso 1 1 calc R . .
C52 C 0.8274(2) 0.5137(2) 0.6915(3) 0.114(3) Uani 1 1 d DU . .
H52 H 0.8531 0.5329 0.6853 0.136 Uiso 1 1 calc R . .
C53 C 0.8141(2) 0.4754(2) 0.6776(3) 0.117(3) Uani 1 1 d DU . .
H53 H 0.8311 0.4687 0.6608 0.140 Uiso 1 1 calc R . .
C54 C 0.7760(2) 0.4466(3) 0.6880(3) 0.111(2) Uani 1 1 d DU . .
H54 H 0.7692 0.4212 0.6786 0.133 Uiso 1 1 calc R . .
C55 C 0.6487(4) 0.3940(4) 0.7711(7) 0.139(3) Uani 1 1 d U . .
H55A H 0.6432 0.3673 0.7738 0.167 Uiso 1 1 calc R . .
H55B H 0.6379 0.3963 0.7363 0.167 Uiso 1 1 calc R . .
C56 C 0.62781(13) 0.39951(10) 0.8131(3) 0.142(3) Uani 1 1 d DU . .
C57 C 0.60356(13) 0.41496(9) 0.8014(3) 0.150(3) Uani 1 1 d DU . .
H57 H 0.5998 0.4202 0.7652 0.180 Uiso 1 1 calc R . .
C58 C 0.58548(16) 0.42213(13) 0.8441(3) 0.162(3) Uani 1 1 d DU . .
H58 H 0.5694 0.4324 0.8364 0.194 Uiso 1 1 calc R . .
C59 C 0.5904(2) 0.4146(2) 0.8986(3) 0.172(4) Uani 1 1 d DU . .
H59 H 0.5778 0.4198 0.9270 0.206 Uiso 1 1 calc R . .
C60 C 0.6142(2) 0.3993(2) 0.9100(3) 0.162(3) Uani 1 1 d DU . .
H60 H 0.6178 0.3939 0.9462 0.194 Uiso 1 1 calc R . .
C61 C 0.6323(2) 0.3923(2) 0.8679(3) 0.148(3) Uani 1 1 d DU . .
H61 H 0.6484 0.3822 0.8760 0.178 Uiso 1 1 calc R . .
C62 C 0.7414(3) 0.4677(3) 0.9167(5) 0.154(4) Uani 1 1 d DU . .
H62A H 0.7284 0.4643 0.8815 0.185 Uiso 1 1 calc R . .
H62B H 0.7446 0.4914 0.9334 0.185 Uiso 1 1 calc R . .
C63 C 0.7160(3) 0.4338(4) 0.9532(6) 0.166(5) Uani 1 1 d DU . .
H63A H 0.7114 0.4100 0.9359 0.249 Uiso 1 1 calc R . .
H63B H 0.6915 0.4329 0.9589 0.249 Uiso 1 1 calc R . .
H63C H 0.7287 0.4368 0.9881 0.249 Uiso 1 1 calc R . .
C64 C 0.8019(2) 0.4979(4) 0.8626(5) 0.149(3) Uani 1 1 d DU . .
H64A H 0.8041 0.5231 0.8686 0.179 Uiso 1 1 calc R . .
H64B H 0.7879 0.4874 0.8283 0.179 Uiso 1 1 calc R . .
C65 C 0.8424(2) 0.5035(5) 0.8567(7) 0.204(7) Uani 1 1 d DU . .
H65A H 0.8536 0.5056 0.8926 0.306 Uiso 1 1 calc R . .
H65B H 0.8585 0.5268 0.8360 0.306 Uiso 1 1 calc R . .
H65C H 0.8410 0.4815 0.8376 0.306 Uiso 1 1 calc R . .
C66 C 0.9671(4) 0.6270(4) 0.1809(5) 0.218(6) Uani 1 1 d DU . .
H66A H 0.9574 0.6078 0.2104 0.261 Uiso 1 1 calc R . .
H66B H 0.9492 0.6369 0.1771 0.261 Uiso 1 1 calc R . .
C67 C 1.0068(4) 0.6602(4) 0.1969(6) 0.221(5) Uani 1 1 d DU . .
H67A H 1.0231 0.6499 0.2085 0.331 Uiso 1 1 calc R . .
H67B H 1.0041 0.6747 0.2266 0.331 Uiso 1 1 calc R . .
H67C H 1.0185 0.6771 0.1657 0.331 Uiso 1 1 calc R . .
C68 C 0.9310(4) 0.5740(4) 0.1114(6) 0.219(6) Uani 1 1 d DU . .
H68A H 0.9120 0.5817 0.1020 0.263 Uiso 1 1 calc R . .
H68B H 0.9202 0.5547 0.1407 0.263 Uiso 1 1 calc R . .
C69 C 0.9397(6) 0.5563(4) 0.0605(6) 0.257(11) Uani 1 1 d DU . .
H69A H 0.9362 0.5677 0.0276 0.385 Uiso 1 1 calc R . .
H69B H 0.9221 0.5286 0.0599 0.385 Uiso 1 1 calc R . .
H69C H 0.9661 0.5614 0.0622 0.385 Uiso 1 1 calc R . .
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
O6 Tb1 O5 84.1(2) . . ?
O6 Tb1 O7 83.5(3) . . ?
O5 Tb1 O7 84.4(2) . . ?
O6 Tb1 O13 86.8(3) . . ?
O5 Tb1 O13 147.6(3) . . ?
O7 Tb1 O13 125.3(2) . . ?
O6 Tb1 O12 77.3(3) . . ?
O5 Tb1 O12 151.5(2) . . ?
O7 Tb1 O12 72.2(2) . . ?
O13 Tb1 O12 53.1(2) . . ?
O6 Tb1 O9 123.4(2) . . ?
O5 Tb1 O9 85.7(2) . . ?
O7 Tb1 O9 150.2(2) . . ?
O13 Tb1 O9 73.6(2) . . ?
O12 Tb1 O9 122.6(2) . . ?
O6 Tb1 O15 147.6(2) . . ?
O5 Tb1 O15 125.2(2) . . ?
O7 Tb1 O15 85.8(3) . . ?
O13 Tb1 O15 74.7(3) . . ?
O12 Tb1 O15 70.3(3) . . ?
O9 Tb1 O15 77.1(3) . . ?
O6 Tb1 O16 151.75(17) . . ?
O5 Tb1 O16 72.6(2) . . ?
O7 Tb1 O16 78.6(2) . . ?
O13 Tb1 O16 121.4(3) . . ?
O12 Tb1 O16 116.8(3) . . ?
O9 Tb1 O16 71.6(2) . . ?
O15 Tb1 O16 52.55(19) . . ?
O6 Tb1 O10 71.8(2) . . ?
O5 Tb1 O10 78.2(2) . . ?
O7 Tb1 O10 150.9(3) . . ?
O13 Tb1 O10 69.5(3) . . ?
O12 Tb1 O10 115.3(2) . . ?
O9 Tb1 O10 51.6(2) . . ?
O15 Tb1 O10 123.3(2) . . ?
O16 Tb1 O10 117.2(2) . . ?
O8 Tb2 O8 86.0(2) 3_665 . ?
O8 Tb2 O8 86.0(2) 3_665 2_655 ?
O8 Tb2 O8 86.0(2) . 2_655 ?
O8 Tb2 O19 85.6(2) 3_665 2_655 ?
O8 Tb2 O19 148.1(2) . 2_655 ?
O8 Tb2 O19 124.0(2) 2_655 2_655 ?
O8 Tb2 O19 124.0(2) 3_665 3_665 ?
O8 Tb2 O19 85.6(2) . 3_665 ?
O8 Tb2 O19 148.1(2) 2_655 3_665 ?
O19 Tb2 O19 73.9(3) 2_655 3_665 ?
O8 Tb2 O19 148.1(2) 3_665 . ?
O8 Tb2 O19 124.0(2) . . ?
O8 Tb2 O19 85.6(2) 2_655 . ?
O19 Tb2 O19 73.9(3) 2_655 . ?
O19 Tb2 O19 73.9(3) 3_665 . ?
O8 Tb2 O18 71.5(2) 3_665 3_665 ?
O8 Tb2 O18 77.9(2) . 3_665 ?
O8 Tb2 O18 153.0(2) 2_655 3_665 ?
O19 Tb2 O18 70.2(2) 2_655 3_665 ?
O19 Tb2 O18 52.6(2) 3_665 3_665 ?
O19 Tb2 O18 121.4(2) . 3_665 ?
O8 Tb2 O18 77.9(2) 3_665 2_655 ?
O8 Tb2 O18 153.0(2) . 2_655 ?
O8 Tb2 O18 71.5(2) 2_655 2_655 ?
O19 Tb2 O18 52.6(2) 2_655 2_655 ?
O19 Tb2 O18 121.4(2) 3_665 2_655 ?
O19 Tb2 O18 70.2(2) . 2_655 ?
O18 Tb2 O18 116.21(10) 3_665 2_655 ?
O8 Tb2 O18 153.0(2) 3_665 . ?
O8 Tb2 O18 71.5(2) . . ?
O8 Tb2 O18 77.9(2) 2_655 . ?
O19 Tb2 O18 121.4(2) 2_655 . ?
O19 Tb2 O18 70.2(2) 3_665 . ?
O19 Tb2 O18 52.6(2) . . ?
O18 Tb2 O18 116.21(10) 3_665 . ?
O18 Tb2 O18 116.21(10) 2_655 . ?
O8 Tb2 N8 82.7(2) 3_665 2_655 ?
O8 Tb2 N8 167.8(2) . 2_655 ?
O8 Tb2 N8 97.7(2) 2_655 2_655 ?
O19 Tb2 N8 26.3(2) 2_655 2_655 ?
O19 Tb2 N8 97.0(3) 3_665 2_655 ?
O19 Tb2 N8 68.1(2) . 2_655 ?
O18 Tb2 N8 94.1(2) 3_665 2_655 ?
O18 Tb2 N8 26.45(19) 2_655 2_655 ?
O18 Tb2 N8 120.6(2) . 2_655 ?
O8 Tb2 N8 97.7(2) 3_665 3_665 ?
O8 Tb2 N8 82.7(2) . 3_665 ?
O8 Tb2 N8 167.8(2) 2_655 3_665 ?
O19 Tb2 N8 68.1(2) 2_655 3_665 ?
O19 Tb2 N8 26.3(2) 3_665 3_665 ?
O19 Tb2 N8 97.0(3) . 3_665 ?
O18 Tb2 N8 26.45(19) 3_665 3_665 ?
O18 Tb2 N8 120.6(2) 2_655 3_665 ?
O18 Tb2 N8 94.1(2) . 3_665 ?
N8 Tb2 N8 94.3(3) 2_655 3_665 ?
C6 N1 C13 115.9(11) . . ?
C6 N1 H1 122.0 . . ?
C13 N1 H1 122.1 . . ?
C20 N2 C27 116.3(9) . . ?
C20 N2 H2 121.8 . . ?
C27 N2 H2 121.9 . . ?
C34 N3 C41 113.1(7) . . ?
C34 N3 H3 123.4 . . ?
C41 N3 H3 123.4 . . ?
C48 N4 C55 114.7(11) . . ?
C48 N4 H4 122.5 . . ?
C55 N4 H4 122.8 . . ?
O10 N5 O11 116.7(9) . . ?
O10 N5 O9 121.1(8) . . ?
O11 N5 O9 120.6(9) . . ?
O14 N6 O12 117.4(9) . . ?
O14 N6 O13 120.8(7) . . ?
O12 N6 O13 120.9(7) . . ?
O17 N7 O16 117.4(7) . . ?
O17 N7 O15 120.0(8) . . ?
O16 N7 O15 119.2(8) . . ?
O18 N8 O20 120.3(8) . . ?
O18 N8 O19 119.9(8) . . ?
O20 N8 O19 119.4(8) . . ?
C8 O1 C2 115.5(7) . . ?
C22 O2 C3 116.9(7) 9_565 . ?
C36 O3 C4 121.6(7) 5_655 . ?
C50 O4 C5 118.2(6) . . ?
C6 O5 Tb1 167.9(8) . . ?
C20 O6 Tb1 168.6(6) . . ?
C34 O7 Tb1 168.3(6) . . ?
C48 O8 Tb2 167.6(7) . . ?
N5 O9 Tb1 93.1(5) . . ?
N5 O10 Tb1 94.0(6) . . ?
N6 O12 Tb1 93.0(5) . . ?
N6 O13 Tb1 92.7(5) . . ?
N7 O15 Tb1 93.5(5) . . ?
N7 O16 Tb1 93.5(5) . . ?
N8 O18 Tb2 93.5(6) . . ?
N8 O19 Tb2 93.4(5) . . ?
C64 O21 C62 116.4(10) . . ?
C66 O22 C68 119.5(10) . . ?
C4 C1 C5 106.8(8) . . ?
C4 C1 C2 111.2(8) . . ?
C5 C1 C2 110.0(6) . . ?
C4 C1 C3 111.5(6) . . ?
C5 C1 C3 111.1(8) . . ?
C2 C1 C3 106.4(7) . . ?
C1 C2 O1 104.3(7) . . ?
C1 C2 H2A 110.9 . . ?
O1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.8 . . ?
O1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C1 C3 O2 104.6(7) . . ?
C1 C3 H3A 110.9 . . ?
O2 C3 H3A 110.9 . . ?
C1 C3 H3B 110.8 . . ?
O2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C1 C4 O3 108.8(7) . . ?
C1 C4 H4A 109.9 . . ?
O3 C4 H4A 109.9 . . ?
C1 C4 H4B 109.9 . . ?
O3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C1 C5 O4 105.1(6) . . ?
C1 C5 H5A 110.7 . . ?
O4 C5 H5A 110.8 . . ?
C1 C5 H5B 110.7 . . ?
O4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O5 C6 N1 123.4(12) . . ?
O5 C6 C7 121.2(9) . . ?
N1 C6 C7 115.3(10) . . ?
C8 C7 C12 114.2(9) . . ?
C8 C7 C6 130.0(7) . . ?
C12 C7 C6 115.6(8) . . ?
C9 C8 C7 124.2(8) . . ?
C9 C8 O1 123.9(7) . . ?
C7 C8 O1 111.2(8) . . ?
C8 C9 C10 119.1(9) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 115.9(10) . . ?
C11 C10 H10 122.0 . . ?
C9 C10 H10 122.1 . . ?
C10 C11 C12 123.1(9) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C7 121.3(9) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.4 . . ?
N1 C13 C14 114.1(10) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 118.9(5) . . ?
C19 C14 C13 120.5(8) . . ?
C15 C14 C13 120.6(7) . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.0(7) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C14 121.9(7) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
N2 C20 C21 122.1(9) . . ?
N2 C20 O6 119.4(9) . . ?
C21 C20 O6 118.3(7) . . ?
C20 C21 C22 129.3(8) . . ?
C20 C21 C26 118.8(8) . . ?
C22 C21 C26 112.0(8) . . ?
C23 C22 O2 120.9(8) . 14_654 ?
C23 C22 C21 126.7(9) . . ?
O2 C22 C21 112.4(7) 14_654 . ?
C22 C23 C24 116.2(9) . . ?
C22 C23 H23 121.9 . . ?
C24 C23 H23 121.9 . . ?
C25 C24 C23 120.4(10) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.8(10) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 123.5(9) . . ?
C25 C26 H26 118.2 . . ?
C21 C26 H26 118.2 . . ?
N2 C27 C28 100.3(8) . . ?
N2 C27 H27A 111.8 . . ?
C28 C27 H27A 111.8 . . ?
N2 C27 H27B 111.6 . . ?
C28 C27 H27B 111.6 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 C33 118.7(6) . . ?
C29 C28 C27 130.2(6) . . ?
C33 C28 C27 110.7(6) . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 118.8(6) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C28 122.0(7) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
C35 C34 N3 120.6(8) . . ?
C35 C34 O7 125.4(8) . . ?
N3 C34 O7 113.3(9) . . ?
C34 C35 C36 126.5(7) . . ?
C34 C35 C40 116.8(7) . . ?
C36 C35 C40 116.0(7) . . ?
O3 C36 C37 121.9(6) 5_654 . ?
O3 C36 C35 116.1(7) 5_654 . ?
C37 C36 C35 122.0(6) . . ?
C36 C37 C38 119.7(7) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 117.3(7) . . ?
C39 C38 H38 121.4 . . ?
C37 C38 H38 121.4 . . ?
C38 C39 C40 121.5(7) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 120.6(7) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
N3 C41 C42 108.2(6) . . ?
N3 C41 H41A 110.2 . . ?
C42 C41 H41A 110.1 . . ?
N3 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C47 C42 C43 117.5(5) . . ?
C47 C42 C41 126.8(6) . . ?
C43 C42 C41 115.5(5) . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 122.2(6) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C46 C45 C44 119.5(7) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 118.7(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C42 C47 C46 122.4(6) . . ?
C42 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
O8 C48 N4 133.2(10) . . ?
O8 C48 C49 112.9(8) . . ?
N4 C48 C49 112.9(8) . . ?
C54 C49 C50 108.1(5) . . ?
C54 C49 C48 119.7(6) . . ?
C50 C49 C48 132.0(6) . . ?
C51 C50 O4 121.7(6) . . ?
C51 C50 C49 128.0(6) . . ?
O4 C50 C49 110.3(4) . . ?
C50 C51 C52 118.8(7) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.6 . . ?
C53 C52 C51 117.5(7) . . ?
C53 C52 H52 121.3 . . ?
C51 C52 H52 121.3 . . ?
C52 C53 C54 121.2(9) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C49 126.4(8) . . ?
C53 C54 H54 116.8 . . ?
C49 C54 H54 116.8 . . ?
N4 C55 C56 120.3(12) . . ?
N4 C55 H55A 107.1 . . ?
C56 C55 H55A 107.1 . . ?
N4 C55 H55B 107.4 . . ?
C56 C55 H55B 107.4 . . ?
H55A C55 H55B 106.8 . . ?
C61 C56 C57 118.0(7) . . ?
C61 C56 C55 121.3(9) . . ?
C57 C56 C55 120.6(9) . . ?
C58 C57 C56 118.7(7) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C59 122.3(7) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 118.8(7) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C61 C60 C59 119.2(7) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C56 123.1(8) . . ?
C60 C61 H61 118.5 . . ?
C56 C61 H61 118.5 . . ?
O21 C62 C63 113.6(11) . . ?
O21 C62 H62A 108.8 . . ?
C63 C62 H62A 108.7 . . ?
O21 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O21 C64 C65 114.0(11) . . ?
O21 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
O21 C64 H64B 108.7 . . ?
C65 C64 H64B 108.8 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 H65A 109.6 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.4 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O22 C66 C67 113.6(11) . . ?
O22 C66 H66A 108.8 . . ?
C67 C66 H66A 108.7 . . ?
O22 C66 H66B 108.9 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 H67A 109.6 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.4 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O22 C68 C69 109.5(10) . . ?
O22 C68 H68A 110.0 . . ?
C69 C68 H68A 109.9 . . ?
O22 C68 H68B 109.6 . . ?
C69 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.298(7) . ?
Tb1 O5 2.329(7) . ?
Tb1 O7 2.325(6) . ?
Tb1 O13 2.428(7) . ?
Tb1 O12 2.418(7) . ?
Tb1 O9 2.498(7) . ?
Tb1 O15 2.467(9) . ?
Tb1 O16 2.462(7) . ?
Tb1 O10 2.481(8) . ?
Tb2 O8 2.341(6) 3_665 ?
Tb2 O8 2.341(6) . ?
Tb2 O8 2.341(6) 2_655 ?
Tb2 O19 2.439(8) 2_655 ?
Tb2 O19 2.439(8) 3_665 ?
Tb2 O19 2.439(8) . ?
Tb2 O18 2.432(8) 3_665 ?
Tb2 O18 2.432(8) 2_655 ?
Tb2 O18 2.432(8) . ?
Tb2 N8 2.802(9) 2_655 ?
Tb2 N8 2.802(9) 3_665 ?
N1 C6 1.255(13) . ?
N1 C13 1.348(18) . ?
N1 H1 0.8600 . ?
N2 C20 1.368(11) . ?
N2 C27 1.456(11) . ?
N2 H2 0.8600 . ?
N3 C34 1.356(10) . ?
N3 C41 1.468(11) . ?
N3 H3 0.8600 . ?
N4 C48 1.229(16) . ?
N4 C55 1.351(16) . ?
N4 H4 0.8600 . ?
N5 O10 1.243(9) . ?
N5 O11 1.262(10) . ?
N5 O9 1.248(10) . ?
N6 O14 1.267(9) . ?
N6 O12 1.249(8) . ?
N6 O13 1.243(10) . ?
N7 O17 1.259(10) . ?
N7 O16 1.269(8) . ?
N7 O15 1.260(9) . ?
N8 O18 1.250(9) . ?
N8 O20 1.244(10) . ?
N8 O19 1.242(10) . ?
O1 C8 1.404(12) . ?
O1 C2 1.553(11) . ?
O2 C22 1.389(11) 9_565 ?
O2 C3 1.516(12) . ?
O3 C36 1.348(10) 5_655 ?
O3 C4 1.521(12) . ?
O4 C50 1.375(10) . ?
O4 C5 1.558(13) . ?
O5 C6 1.238(13) . ?
O6 C20 1.341(13) . ?
O7 C34 1.334(12) . ?
O8 C48 1.165(12) . ?
O21 C64 1.438(11) . ?
O21 C62 1.449(12) . ?
O22 C66 1.437(13) . ?
O22 C68 1.461(12) . ?
C1 C4 1.422(13) . ?
C1 C5 1.474(13) . ?
C1 C2 1.540(12) . ?
C1 C3 1.517(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.575(16) . ?
C7 C8 1.410(10) . ?
C7 C12 1.407(10) . ?
C8 C9 1.365(11) . ?
C9 C10 1.413(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.526(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.378(8) . ?
C14 C15 1.399(8) . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.353(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.535(13) . ?
C21 C22 1.407(11) . ?
C21 C26 1.419(11) . ?
C22 C23 1.377(10) . ?
C22 O2 1.389(11) 14_654 ?
C23 C24 1.405(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.498(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.380(6) . ?
C28 C33 1.394(7) . ?
C29 C30 1.380(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.425(13) . ?
C35 C36 1.409(9) . ?
C35 C40 1.399(9) . ?
C36 O3 1.348(10) 5_654 ?
C36 C37 1.368(10) . ?
C37 C38 1.395(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.490(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C47 1.387(8) . ?
C42 C43 1.401(7) . ?
C43 C44 1.359(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.667(10) . ?
C49 C54 1.427(10) . ?
C49 C50 1.427(8) . ?
C50 C51 1.392(7) . ?
C51 C52 1.398(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.375(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.394(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.386(10) . ?
C56 C57 1.400(8) . ?
C57 C58 1.366(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.388(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.380(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.351(10) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.496(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.511(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.512(13) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.540(15) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
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
O6 Tb1 O5 C6 179(100) . . . . ?
O7 Tb1 O5 C6 95(4) . . . . ?
O13 Tb1 O5 C6 -106(4) . . . . ?
O12 Tb1 O5 C6 130(3) . . . . ?
O9 Tb1 O5 C6 -56(4) . . . . ?
O15 Tb1 O5 C6 15(4) . . . . ?
O16 Tb1 O5 C6 16(4) . . . . ?
O10 Tb1 O5 C6 -108(4) . . . . ?
O5 Tb1 O6 C20 85(3) . . . . ?
O7 Tb1 O6 C20 170(3) . . . . ?
O13 Tb1 O6 C20 -64(3) . . . . ?
O12 Tb1 O6 C20 -117(3) . . . . ?
O9 Tb1 O6 C20 4(3) . . . . ?
O15 Tb1 O6 C20 -119(3) . . . . ?
O16 Tb1 O6 C20 119(3) . . . . ?
O10 Tb1 O6 C20 5(3) . . . . ?
O6 Tb1 O7 C34 127(3) . . . . ?
O5 Tb1 O7 C34 -148(3) . . . . ?
O13 Tb1 O7 C34 46(3) . . . . ?
O12 Tb1 O7 C34 49(3) . . . . ?
O9 Tb1 O7 C34 -77(3) . . . . ?
O15 Tb1 O7 C34 -22(3) . . . . ?
O16 Tb1 O7 C34 -75(3) . . . . ?
O10 Tb1 O7 C34 159(3) . . . . ?
O8 Tb2 O8 C48 -134(3) 3_665 . . . ?
O8 Tb2 O8 C48 -48(3) 2_655 . . . ?
O19 Tb2 O8 C48 151(3) 2_655 . . . ?
O19 Tb2 O8 C48 102(3) 3_665 . . . ?
O19 Tb2 O8 C48 34(3) . . . . ?
O18 Tb2 O8 C48 154(3) 3_665 . . . ?
O18 Tb2 O8 C48 -81(4) 2_655 . . . ?
O18 Tb2 O8 C48 31(3) . . . . ?
N8 Tb2 O8 C48 -156(3) 2_655 . . . ?
N8 Tb2 O8 C48 128(3) 3_665 . . . ?
O10 N5 O9 Tb1 4.3(8) . . . . ?
O11 N5 O9 Tb1 169.3(7) . . . . ?
O6 Tb1 O9 N5 -0.6(6) . . . . ?
O5 Tb1 O9 N5 -80.6(5) . . . . ?
O7 Tb1 O9 N5 -151.7(5) . . . . ?
O13 Tb1 O9 N5 74.1(5) . . . . ?
O12 Tb1 O9 N5 95.7(5) . . . . ?
O15 Tb1 O9 N5 151.8(5) . . . . ?
O16 Tb1 O9 N5 -153.8(5) . . . . ?
O10 Tb1 O9 N5 -2.4(4) . . . . ?
O11 N5 O10 Tb1 -169.9(7) . . . . ?
O9 N5 O10 Tb1 -4.4(8) . . . . ?
O6 Tb1 O10 N5 -176.1(5) . . . . ?
O5 Tb1 O10 N5 96.3(5) . . . . ?
O7 Tb1 O10 N5 150.9(5) . . . . ?
O13 Tb1 O10 N5 -82.6(5) . . . . ?
O12 Tb1 O10 N5 -110.4(5) . . . . ?
O9 Tb1 O10 N5 2.4(4) . . . . ?
O15 Tb1 O10 N5 -28.2(5) . . . . ?
O16 Tb1 O10 N5 33.1(5) . . . . ?
O14 N6 O12 Tb1 163.8(10) . . . . ?
O13 N6 O12 Tb1 -5.0(11) . . . . ?
O6 Tb1 O12 N6 98.3(6) . . . . ?
O5 Tb1 O12 N6 148.9(6) . . . . ?
O7 Tb1 O12 N6 -174.6(7) . . . . ?
O13 Tb1 O12 N6 2.7(6) . . . . ?
O9 Tb1 O12 N6 -23.4(7) . . . . ?
O15 Tb1 O12 N6 -82.6(6) . . . . ?
O16 Tb1 O12 N6 -107.8(6) . . . . ?
O10 Tb1 O12 N6 35.7(7) . . . . ?
O14 N6 O13 Tb1 -163.4(11) . . . . ?
O12 N6 O13 Tb1 4.9(11) . . . . ?
O6 Tb1 O13 N6 -79.3(7) . . . . ?
O5 Tb1 O13 N6 -152.9(6) . . . . ?
O7 Tb1 O13 N6 0.4(8) . . . . ?
O12 Tb1 O13 N6 -2.7(6) . . . . ?
O9 Tb1 O13 N6 154.5(7) . . . . ?
O15 Tb1 O13 N6 73.8(7) . . . . ?
O16 Tb1 O13 N6 99.0(7) . . . . ?
O10 Tb1 O13 N6 -151.0(7) . . . . ?
O17 N7 O15 Tb1 169.5(7) . . . . ?
O16 N7 O15 Tb1 10.8(8) . . . . ?
O6 Tb1 O15 N7 -155.8(5) . . . . ?
O5 Tb1 O15 N7 -4.8(6) . . . . ?
O7 Tb1 O15 N7 -85.0(5) . . . . ?
O13 Tb1 O15 N7 146.7(5) . . . . ?
O12 Tb1 O15 N7 -157.5(5) . . . . ?
O9 Tb1 O15 N7 70.4(5) . . . . ?
O16 Tb1 O15 N7 -6.1(5) . . . . ?
O10 Tb1 O15 N7 94.6(5) . . . . ?
O17 N7 O16 Tb1 -170.1(8) . . . . ?
O15 N7 O16 Tb1 -10.8(8) . . . . ?
O6 Tb1 O16 N7 151.2(5) . . . . ?
O5 Tb1 O16 N7 -172.8(6) . . . . ?
O7 Tb1 O16 N7 99.5(5) . . . . ?
O13 Tb1 O16 N7 -25.0(6) . . . . ?
O12 Tb1 O16 N7 36.4(6) . . . . ?
O9 Tb1 O16 N7 -81.5(5) . . . . ?
O15 Tb1 O16 N7 6.1(5) . . . . ?
O10 Tb1 O16 N7 -106.5(5) . . . . ?
O20 N8 O18 Tb2 -165.6(8) . . . . ?
O19 N8 O18 Tb2 7.5(9) . . . . ?
O8 Tb2 O18 N8 -152.7(5) 3_665 . . . ?
O8 Tb2 O18 N8 172.3(5) . . . . ?
O8 Tb2 O18 N8 -97.9(5) 2_655 . . . ?
O19 Tb2 O18 N8 24.7(5) 2_655 . . . ?
O19 Tb2 O18 N8 80.4(5) 3_665 . . . ?
O19 Tb2 O18 N8 -4.2(5) . . . . ?
O18 Tb2 O18 N8 106.6(4) 3_665 . . . ?
O18 Tb2 O18 N8 -35.7(6) 2_655 . . . ?
N8 Tb2 O18 N8 -6.0(5) 2_655 . . . ?
N8 Tb2 O18 N8 91.5(6) 3_665 . . . ?
O18 N8 O19 Tb2 -7.5(9) . . . . ?
O20 N8 O19 Tb2 165.7(7) . . . . ?
O8 Tb2 O19 N8 157.5(5) 3_665 . . . ?
O8 Tb2 O19 N8 0.2(6) . . . . ?
O8 Tb2 O19 N8 82.4(6) 2_655 . . . ?
O19 Tb2 O19 N8 -150.4(5) 2_655 . . . ?
O19 Tb2 O19 N8 -72.9(6) 3_665 . . . ?
O18 Tb2 O19 N8 -96.4(6) 3_665 . . . ?
O18 Tb2 O19 N8 154.3(6) 2_655 . . . ?
O18 Tb2 O19 N8 4.2(5) . . . . ?
N8 Tb2 O19 N8 -177.5(7) 2_655 . . . ?
N8 Tb2 O19 N8 -85.6(5) 3_665 . . . ?
C4 C1 C2 O1 170.0(7) . . . . ?
C5 C1 C2 O1 51.9(9) . . . . ?
C3 C1 C2 O1 -68.5(8) . . . . ?
C8 O1 C2 C1 -166.9(7) . . . . ?
C4 C1 C3 O2 57.4(10) . . . . ?
C5 C1 C3 O2 176.5(7) . . . . ?
C2 C1 C3 O2 -63.9(8) . . . . ?
C22 O2 C3 C1 -166.6(7) 9_565 . . . ?
C5 C1 C4 O3 67.4(10) . . . . ?
C2 C1 C4 O3 -52.6(11) . . . . ?
C3 C1 C4 O3 -171.1(8) . . . . ?
C36 O3 C4 C1 163.5(9) 5_655 . . . ?
C4 C1 C5 O4 66.5(9) . . . . ?
C2 C1 C5 O4 -172.7(7) . . . . ?
C3 C1 C5 O4 -55.2(10) . . . . ?
C50 O4 C5 C1 163.9(7) . . . . ?
Tb1 O5 C6 N1 -95(4) . . . . ?
Tb1 O5 C6 C7 88(4) . . . . ?
C13 N1 C6 O5 8(2) . . . . ?
C13 N1 C6 C7 -175.5(12) . . . . ?
O5 C6 C7 C8 -163.7(12) . . . . ?
N1 C6 C7 C8 19(2) . . . . ?
O5 C6 C7 C12 22.3(17) . . . . ?
N1 C6 C7 C12 -154.5(12) . . . . ?
C12 C7 C8 C9 -4.5(16) . . . . ?
C6 C7 C8 C9 -178.6(12) . . . . ?
C12 C7 C8 O1 -174.9(9) . . . . ?
C6 C7 C8 O1 11.0(16) . . . . ?
C2 O1 C8 C9 4.3(14) . . . . ?
C2 O1 C8 C7 174.7(8) . . . . ?
C7 C8 C9 C10 15.0(17) . . . . ?
O1 C8 C9 C10 -175.8(10) . . . . ?
C8 C9 C10 C11 -17.8(16) . . . . ?
C9 C10 C11 C12 11.7(17) . . . . ?
C10 C11 C12 C7 -1.8(19) . . . . ?
C8 C7 C12 C11 -2.3(17) . . . . ?
C6 C7 C12 C11 172.7(11) . . . . ?
C6 N1 C13 C14 169.6(12) . . . . ?
N1 C13 C14 C19 90.1(13) . . . . ?
N1 C13 C14 C15 -89.4(13) . . . . ?
C19 C14 C15 C16 0.6(4) . . . . ?
C13 C14 C15 C16 -179.9(8) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C16 C17 C18 C19 -2.2(11) . . . . ?
C17 C18 C19 C14 2.7(11) . . . . ?
C15 C14 C19 C18 -1.9(8) . . . . ?
C13 C14 C19 C18 178.7(9) . . . . ?
C27 N2 C20 C21 180.0(8) . . . . ?
C27 N2 C20 O6 5.4(13) . . . . ?
Tb1 O6 C20 N2 -85(3) . . . . ?
Tb1 O6 C20 C21 100(3) . . . . ?
N2 C20 C21 C22 27.7(14) . . . . ?
O6 C20 C21 C22 -157.6(9) . . . . ?
N2 C20 C21 C26 -151.1(9) . . . . ?
O6 C20 C21 C26 23.6(12) . . . . ?
C20 C21 C22 C23 -176.5(8) . . . . ?
C26 C21 C22 C23 2.4(12) . . . . ?
C20 C21 C22 O2 3.5(12) . . . 14_654 ?
C26 C21 C22 O2 -177.6(7) . . . 14_654 ?
O2 C22 C23 C24 -178.9(8) 14_654 . . . ?
C21 C22 C23 C24 1.1(13) . . . . ?
C22 C23 C24 C25 -6.8(12) . . . . ?
C23 C24 C25 C26 8.8(13) . . . . ?
C24 C25 C26 C21 -5.0(14) . . . . ?
C20 C21 C26 C25 178.4(8) . . . . ?
C22 C21 C26 C25 -0.6(12) . . . . ?
C20 N2 C27 C28 162.1(8) . . . . ?
N2 C27 C28 C29 -93.0(7) . . . . ?
N2 C27 C28 C33 94.5(6) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?
C27 C28 C29 C30 -171.9(6) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C30 C31 C32 C33 -1.1(10) . . . . ?
C31 C32 C33 C28 1.2(10) . . . . ?
C29 C28 C33 C32 -0.7(8) . . . . ?
C27 C28 C33 C32 172.8(7) . . . . ?
C41 N3 C34 C35 -160.5(8) . . . . ?
C41 N3 C34 O7 27.7(12) . . . . ?
Tb1 O7 C34 C35 55(3) . . . . ?
Tb1 O7 C34 N3 -133(3) . . . . ?
N3 C34 C35 C36 30.8(13) . . . . ?
O7 C34 C35 C36 -158.5(8) . . . . ?
N3 C34 C35 C40 -139.6(9) . . . . ?
O7 C34 C35 C40 31.2(12) . . . . ?
C34 C35 C36 O3 5.2(12) . . . 5_654 ?
C40 C35 C36 O3 175.6(8) . . . 5_654 ?
C34 C35 C36 C37 -175.0(8) . . . . ?
C40 C35 C36 C37 -4.6(11) . . . . ?
O3 C36 C37 C38 -171.6(8) 5_654 . . . ?
C35 C36 C37 C38 8.7(12) . . . . ?
C36 C37 C38 C39 -15.7(13) . . . . ?
C37 C38 C39 C40 19.7(13) . . . . ?
C38 C39 C40 C35 -16.3(12) . . . . ?
C34 C35 C40 C39 179.5(7) . . . . ?
C36 C35 C40 C39 8.2(11) . . . . ?
C34 N3 C41 C42 167.2(8) . . . . ?
N3 C41 C42 C47 75.0(10) . . . . ?
N3 C41 C42 C43 -110.4(7) . . . . ?
C47 C42 C43 C44 0.1(4) . . . . ?
C41 C42 C43 C44 -175.0(5) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C43 C44 C45 C46 0.7(9) . . . . ?
C44 C45 C46 C47 -1.0(11) . . . . ?
C43 C42 C47 C46 -0.4(8) . . . . ?
C41 C42 C47 C46 174.0(7) . . . . ?
C45 C46 C47 C42 0.9(11) . . . . ?
Tb2 O8 C48 N4 58(4) . . . . ?
Tb2 O8 C48 C49 -134(3) . . . . ?
C55 N4 C48 O8 -33(2) . . . . ?
C55 N4 C48 C49 158.7(11) . . . . ?
O8 C48 C49 C54 -27.2(12) . . . . ?
N4 C48 C49 C54 143.3(10) . . . . ?
O8 C48 C49 C50 159.5(7) . . . . ?
N4 C48 C49 C50 -30.1(14) . . . . ?
C5 O4 C50 C51 8.4(9) . . . . ?
C5 O4 C50 C49 -172.7(7) . . . . ?
C54 C49 C50 C51 0.3(4) . . . . ?
C48 C49 C50 C51 174.3(7) . . . . ?
C54 C49 C50 O4 -178.6(5) . . . . ?
C48 C49 C50 O4 -4.6(8) . . . . ?
O4 C50 C51 C52 178.6(6) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C50 C51 C52 C53 0.8(8) . . . . ?
C51 C52 C53 C54 -1.6(11) . . . . ?
C52 C53 C54 C49 1.9(12) . . . . ?
C50 C49 C54 C53 -1.1(8) . . . . ?
C48 C49 C54 C53 -176.0(8) . . . . ?
C48 N4 C55 C56 -169.9(13) . . . . ?
N4 C55 C56 C61 -67.0(16) . . . . ?
N4 C55 C56 C57 108.8(14) . . . . ?
C61 C56 C57 C58 -0.1(3) . . . . ?
C55 C56 C57 C58 -176.0(6) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C57 C58 C59 C60 -0.1(7) . . . . ?
C58 C59 C60 C61 0.3(8) . . . . ?
C59 C60 C61 C56 -0.4(9) . . . . ?
C57 C56 C61 C60 0.3(7) . . . . ?
C55 C56 C61 C60 176.2(7) . . . . ?
C64 O21 C62 C63 165.7(11) . . . . ?
C62 O21 C64 C65 176.5(11) . . . . ?
C68 O22 C66 C67 176.8(14) . . . . ?
C66 O22 C68 C69 -173.5(14) . . . . ?
