#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/50/7035098.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_7035098
loop_
_publ_author_name
'Xing, Shanghua'
'Zeng, Guang'
'Liu, Xiaomin'
'Yang, Fen'
'Hao, Zhiqiang'
'Gao, Wei'
'Yang, Yulin'
'Wang, Xiuru'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Multifunctional luminescence properties of co-doped lanthanide metal
 organic frameworks.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9588
_journal_page_last               9595
_journal_paper_doi               10.1039/c5dt00249d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C81 H99 N7 O42 Tb4'
_chemical_formula_sum            'C81 H99 N7 O42 Tb4'
_chemical_formula_weight         2478.35
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.64(3)
_cell_angle_beta                 79.46(3)
_cell_angle_gamma                85.71(3)
_cell_formula_units_Z            2
_cell_length_a                   12.903(3)
_cell_length_b                   13.782(3)
_cell_length_c                   27.912(6)
_cell_measurement_reflns_used    16184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     4725(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  0.4818
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         16184
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.719
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+18.0403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                13392
_reflns_number_total             16184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00249d2.cif
_cod_data_source_block           trf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035097--7035102.cif.
;
_cod_original_cell_volume        4724.9(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035098
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb -0.11984(3) 2.02123(2) -0.446350(11) 0.02213(10) Uani 1 1 d D
Tb2 Tb -0.52995(3) 1.53812(3) -0.585110(12) 0.02462(10) Uani 1 1 d D
Tb3 Tb 0.03018(3) 1.87474(2) -0.939543(11) 0.02185(10) Uani 1 1 d D
Tb4 Tb -0.48348(3) 1.47940(3) -0.085777(12) 0.02457(10) Uani 1 1 d D
O1 O -0.0543(4) 1.9323(4) -0.52795(19) 0.0338(12) Uani 1 1 d .
O2 O -0.2007(4) 1.9002(4) -0.4746(2) 0.0382(13) Uani 1 1 d .
O3 O -0.4006(5) 1.5666(4) -0.5440(2) 0.0431(15) Uani 1 1 d .
O4 O -0.3755(4) 1.5896(4) -0.47133(19) 0.0375(13) Uani 1 1 d .
O5 O 0.0447(5) 1.8879(5) -0.8558(2) 0.0523(17) Uani 1 1 d .
O6 O -0.0716(5) 1.7860(5) -0.85963(19) 0.0457(15) Uani 1 1 d .
O7 O -0.3630(4) 1.5163(4) -0.64258(19) 0.0359(13) Uani 1 1 d .
O8 O -0.4073(4) 1.3920(4) -0.57709(19) 0.0322(12) Uani 1 1 d .
O9 O -0.1318(4) 1.1350(4) -0.52403(18) 0.0353(13) Uani 1 1 d .
O10 O 0.0196(4) 1.1260(4) -0.57731(19) 0.0342(13) Uani 1 1 d .
O11 O 0.2606(5) 1.6604(5) -0.8523(2) 0.0502(16) Uani 1 1 d .
O12 O 0.3264(5) 1.5090(4) -0.8588(2) 0.0443(15) Uani 1 1 d .
O13 O -0.1099(5) 1.9837(4) -0.9230(2) 0.0392(14) Uani 1 1 d .
O14 O -0.1236(4) 2.1273(4) -0.97911(19) 0.0362(13) Uani 1 1 d .
O15 O -0.4944(5) 2.3539(4) -0.8615(2) 0.0427(15) Uani 1 1 d .
O16 O -0.3866(4) 2.3894(4) -0.93293(19) 0.0357(13) Uani 1 1 d .
O17 O -0.5113(5) 1.6941(4) -0.6368(2) 0.0439(15) Uani 1 1 d .
O18 O -0.5551(6) 1.8149(5) -0.5969(2) 0.067(2) Uani 1 1 d .
O19 O -0.4040(5) 1.5719(4) -0.0459(2) 0.0417(14) Uani 1 1 d .
O20 O -0.3895(5) 1.6084(4) 0.0249(2) 0.0397(14) Uani 1 1 d .
O21 O -0.0994(5) 1.9692(4) -0.0335(2) 0.0398(14) Uani 1 1 d .
O22 O -0.1063(4) 1.8276(4) 0.0247(2) 0.0373(13) Uani 1 1 d .
O23 O -0.2228(5) 1.9370(6) -0.3653(2) 0.065(2) Uani 1 1 d .
O24 O -0.0876(5) 2.0175(4) -0.36254(19) 0.0453(15) Uani 1 1 d .
O25 O -0.3101(5) 2.0612(6) -0.4445(3) 0.070(2) Uani 1 1 d D
O26 O -0.1441(6) 2.1866(4) -0.4321(2) 0.060(2) Uani 1 1 d D
O27 O -0.5770(6) 1.4627(6) -0.6437(2) 0.065(2) Uani 1 1 d .
O28 O -0.6106(5) 1.6430(4) -0.5279(2) 0.0477(16) Uani 1 1 d D
O29 O -0.7154(4) 1.5832(5) -0.5926(2) 0.0476(15) Uani 1 1 d D
O30 O 0.0576(5) 1.6997(4) -0.9363(2) 0.0519(16) Uani 1 1 d .
O31 O 0.2116(5) 1.8321(5) -0.9263(2) 0.0516(17) Uani 1 1 d D
O32 O -0.6239(7) 1.4711(6) -0.1326(3) 0.078(3) Uani 1 1 d D
O33 O -0.4649(5) 1.3190(5) -0.1081(2) 0.0520(16) Uani 1 1 d D
O34 O -0.3787(5) 1.3630(4) -0.0301(2) 0.0437(15) Uani 1 1 d D
C1 C -0.1757(6) 1.8243(6) -0.5431(3) 0.0275(16) Uani 1 1 d .
C2 C -0.2507(6) 1.7524(6) -0.5193(3) 0.0278(16) Uani 1 1 d .
H2 H -0.2773 1.7446 -0.4853 0.033 Uiso 1 1 calc R
C3 C -0.2852(6) 1.6936(5) -0.5452(3) 0.0257(15) Uani 1 1 d .
C4 C -0.2482(6) 1.7067(6) -0.5960(3) 0.0302(17) Uani 1 1 d .
H4 H -0.2746 1.6678 -0.6136 0.036 Uiso 1 1 calc R
C5 C -0.1723(6) 1.7766(6) -0.6215(3) 0.0312(17) Uani 1 1 d .
C6 C -0.1354(6) 1.8348(6) -0.5936(3) 0.0299(17) Uani 1 1 d .
H6 H -0.0833 1.8809 -0.6092 0.036 Uiso 1 1 calc R
C7 C -0.1353(6) 1.7884(6) -0.6762(3) 0.0320(17) Uani 1 1 d .
C8 C -0.0405(9) 1.8350(9) -0.6996(3) 0.065(3) Uani 1 1 d .
H8 H 0.0006 1.8576 -0.6807 0.078 Uiso 1 1 calc R
C9 C -0.0074(8) 1.8479(9) -0.7509(3) 0.061(3) Uani 1 1 d .
H9 H 0.0558 1.8793 -0.7660 0.073 Uiso 1 1 calc R
C10 C -0.0663(7) 1.8151(6) -0.7795(3) 0.0323(18) Uani 1 1 d .
C11 C -0.1551(7) 1.7635(8) -0.7562(3) 0.048(2) Uani 1 1 d .
H11 H -0.1932 1.7366 -0.7748 0.058 Uiso 1 1 calc R
C12 C -0.1888(8) 1.7509(7) -0.7054(3) 0.047(2) Uani 1 1 d .
H12 H -0.2498 1.7159 -0.6904 0.057 Uiso 1 1 calc R
C13 C -0.1403(6) 1.8889(6) -0.5143(3) 0.0286(16) Uani 1 1 d .
C14 C -0.3602(6) 1.6107(5) -0.5188(3) 0.0269(16) Uani 1 1 d .
C15 C -0.0290(7) 1.8299(6) -0.8352(3) 0.0348(19) Uani 1 1 d .
C16 C -0.2357(6) 1.3820(6) -0.6260(3) 0.0287(16) Uani 1 1 d .
C17 C -0.2064(6) 1.2987(5) -0.5918(3) 0.0283(16) Uani 1 1 d .
H17 H -0.2521 1.2729 -0.5622 0.034 Uiso 1 1 calc R
C18 C -0.1068(6) 1.2534(6) -0.6023(3) 0.0302(17) Uani 1 1 d .
C19 C -0.0397(6) 1.2927(6) -0.6463(3) 0.0317(18) Uani 1 1 d .
H19 H 0.0253 1.2608 -0.6535 0.038 Uiso 1 1 calc R
C20 C -0.0673(6) 1.3794(6) -0.6803(3) 0.0338(18) Uani 1 1 d .
C21 C -0.1662(6) 1.4231(6) -0.6691(3) 0.040(2) Uani 1 1 d .
H21 H -0.1863 1.4812 -0.6910 0.048 Uiso 1 1 calc R
C22 C 0.0105(6) 1.4277(6) -0.7251(3) 0.037(2) Uani 1 1 d .
C23 C 0.0155(7) 1.5301(7) -0.7401(3) 0.053(3) Uani 1 1 d .
H23 H -0.0335 1.5698 -0.7241 0.064 Uiso 1 1 calc R
C24 C 0.0932(7) 1.5746(7) -0.7790(4) 0.054(3) Uani 1 1 d .
H24 H 0.0953 1.6442 -0.7889 0.065 Uiso 1 1 calc R
C25 C 0.1676(6) 1.5179(6) -0.8033(3) 0.038(2) Uani 1 1 d .
C26 C 0.1602(7) 1.4148(6) -0.7892(3) 0.043(2) Uani 1 1 d .
H26 H 0.2084 1.3755 -0.8059 0.051 Uiso 1 1 calc R
C27 C 0.0828(7) 1.3692(7) -0.7508(3) 0.049(2) Uani 1 1 d .
H27 H 0.0787 1.2997 -0.7421 0.059 Uiso 1 1 calc R
C28 C -0.3423(6) 1.4339(6) -0.6145(3) 0.0290(17) Uani 1 1 d .
C29 C -0.0705(6) 1.1637(6) -0.5648(3) 0.0312(17) Uani 1 1 d .
C30 C 0.2581(7) 1.5665(6) -0.8412(3) 0.0366(19) Uani 1 1 d .
C31 C -0.2361(6) 2.1030(6) -0.9004(3) 0.0289(16) Uani 1 1 d .
C32 C -0.2838(6) 2.1987(6) -0.9123(3) 0.0311(17) Uani 1 1 d .
H32 H -0.2608 2.2423 -0.9431 0.037 Uiso 1 1 calc R
C33 C -0.3647(6) 2.2290(5) -0.8787(3) 0.0281(16) Uani 1 1 d .
C34 C -0.4007(6) 2.1636(6) -0.8332(3) 0.0310(17) Uani 1 1 d .
H34 H -0.4557 2.1840 -0.8108 0.037 Uiso 1 1 calc R
C35 C -0.3555(6) 2.0677(5) -0.8205(3) 0.0310(17) Uani 1 1 d .
C36 C -0.2727(6) 2.0395(6) -0.8541(3) 0.0327(18) Uani 1 1 d .
H36 H -0.2408 1.9763 -0.8455 0.039 Uiso 1 1 calc R
C37 C -0.3979(7) 1.9964(6) -0.7718(3) 0.0345(18) Uani 1 1 d .
C38 C -0.4009(8) 1.8946(6) -0.7709(3) 0.045(2) Uani 1 1 d .
H38 H -0.3762 1.8719 -0.7998 0.054 Uiso 1 1 calc R
C39 C -0.4416(8) 1.8272(6) -0.7261(3) 0.046(2) Uani 1 1 d .
H39 H -0.4436 1.7594 -0.7251 0.055 Uiso 1 1 calc R
C40 C -0.4793(7) 1.8617(6) -0.6827(3) 0.0347(18) Uani 1 1 d .
C41 C -0.4772(8) 1.9615(7) -0.6845(3) 0.053(3) Uani 1 1 d .
H41 H -0.5035 1.9849 -0.6560 0.064 Uiso 1 1 calc R
C42 C -0.4363(8) 2.0275(7) -0.7286(4) 0.055(3) Uani 1 1 d .
H42 H -0.4346 2.0951 -0.7291 0.066 Uiso 1 1 calc R
C43 C -0.1493(6) 2.0697(6) -0.9370(3) 0.0296(17) Uani 1 1 d .
C44 C -0.4193(6) 2.3294(5) -0.8917(3) 0.0311(17) Uani 1 1 d .
C45 C -0.5186(7) 1.7859(6) -0.6354(3) 0.0375(19) Uani 1 1 d .
C46 C -0.3004(5) 1.7079(5) -0.0489(3) 0.0236(15) Uani 1 1 d .
C47 C -0.2479(6) 1.7540(5) -0.0217(3) 0.0280(16) Uani 1 1 d .
H47 H -0.2550 1.7303 0.0129 0.034 Uiso 1 1 calc R
C48 C -0.1855(6) 1.8347(5) -0.0456(3) 0.0254(15) Uani 1 1 d .
C49 C -0.1759(6) 1.8686(6) -0.0970(3) 0.0302(17) Uani 1 1 d .
H49 H -0.1345 1.9235 -0.1132 0.036 Uiso 1 1 calc R
C50 C -0.2256(6) 1.8238(6) -0.1251(3) 0.0314(17) Uani 1 1 d .
C51 C -0.2877(6) 1.7418(6) -0.1008(3) 0.0312(17) Uani 1 1 d .
H51 H -0.3208 1.7098 -0.1192 0.037 Uiso 1 1 calc R
C52 C -0.2097(6) 1.8586(6) -0.1808(3) 0.0324(18) Uani 1 1 d .
C53 C -0.2880(7) 1.8508(8) -0.2073(3) 0.047(2) Uani 1 1 d .
H53 H -0.3520 1.8238 -0.1900 0.056 Uiso 1 1 calc R
C54 C -0.2729(8) 1.8825(8) -0.2591(3) 0.047(2) Uani 1 1 d .
H54 H -0.3266 1.8767 -0.2763 0.057 Uiso 1 1 calc R
C55 C -0.1774(7) 1.9230(6) -0.2856(3) 0.0341(18) Uani 1 1 d .
C56 C -0.1019(7) 1.9308(6) -0.2591(3) 0.039(2) Uani 1 1 d .
H56 H -0.0381 1.9584 -0.2764 0.047 Uiso 1 1 calc R
C57 C -0.1159(7) 1.8993(7) -0.2078(3) 0.044(2) Uani 1 1 d .
H57 H -0.0617 1.9055 -0.1910 0.053 Uiso 1 1 calc R
C58 C -0.3698(6) 1.6240(5) -0.0214(3) 0.0264(16) Uani 1 1 d .
C59 C -0.1273(6) 1.8812(5) -0.0161(3) 0.0285(16) Uani 1 1 d .
C60 C -0.1616(7) 1.9616(6) -0.3415(3) 0.0368(19) Uani 1 1 d .
N1 N -0.6195(10) 1.3759(9) -0.6946(5) 0.093(3) Uiso 1 1 d .
N2 N 0.1076(9) 1.5646(9) -0.9710(4) 0.084(3) Uiso 1 1 d .
C61 C -0.5608(15) 1.4354(14) -0.6772(7) 0.121(6) Uiso 1 1 d .
H61 H -0.4970 1.4550 -0.6979 0.146 Uiso 1 1 calc R
C62 C -0.7066(19) 1.3222(18) -0.6632(9) 0.181(10) Uiso 1 1 d .
H62A H -0.7379 1.2863 -0.6821 0.272 Uiso 1 1 calc R
H62B H -0.7580 1.3684 -0.6510 0.272 Uiso 1 1 calc R
H62C H -0.6828 1.2757 -0.6353 0.272 Uiso 1 1 calc R
C63 C -0.5673(19) 1.3451(19) -0.7457(9) 0.182(10) Uiso 1 1 d .
H63A H -0.6144 1.3034 -0.7540 0.273 Uiso 1 1 calc R
H63B H -0.5018 1.3089 -0.7414 0.273 Uiso 1 1 calc R
H63C H -0.5545 1.4044 -0.7723 0.273 Uiso 1 1 calc R
C64 C 0.0767(12) 1.6592(12) -0.9743(6) 0.097(4) Uiso 1 1 d .
H64 H 0.0682 1.6989 -1.0056 0.116 Uiso 1 1 calc R
C65 C 0.1379(14) 1.5275(13) -1.0186(6) 0.115(5) Uiso 1 1 d .
H65A H 0.1588 1.4578 -1.0102 0.173 Uiso 1 1 calc R
H65B H 0.1956 1.5652 -1.0400 0.173 Uiso 1 1 calc R
H65C H 0.0787 1.5359 -1.0358 0.173 Uiso 1 1 calc R
C66 C 0.1113(14) 1.4979(13) -0.9223(6) 0.115(5) Uiso 1 1 d .
H66A H 0.1355 1.4323 -0.9264 0.172 Uiso 1 1 calc R
H66B H 0.0421 1.4940 -0.9023 0.172 Uiso 1 1 calc R
H66C H 0.1588 1.5230 -0.9058 0.172 Uiso 1 1 calc R
O35 O 0.6009(6) 0.1529(6) -0.0040(3) 0.069(2) Uiso 1 1 d .
N3 N 0.5451(7) 0.0180(6) 0.0567(3) 0.054(2) Uiso 1 1 d .
C67 C 0.5391(10) 0.1133(10) 0.0336(5) 0.075(3) Uiso 1 1 d .
H67 H 0.4850 0.1531 0.0465 0.090 Uiso 1 1 calc R
C68 C 0.4627(13) -0.0185(13) 0.1001(6) 0.110(5) Uiso 1 1 d .
H68A H 0.4751 -0.0887 0.1137 0.165 Uiso 1 1 calc R
H68B H 0.3950 -0.0083 0.0898 0.165 Uiso 1 1 calc R
H68C H 0.4642 0.0175 0.1253 0.165 Uiso 1 1 calc R
C69 C 0.6260(12) -0.0492(11) 0.0429(6) 0.096(4) Uiso 1 1 d .
H69A H 0.6141 -0.1145 0.0648 0.144 Uiso 1 1 calc R
H69B H 0.6928 -0.0263 0.0455 0.144 Uiso 1 1 calc R
H69C H 0.6263 -0.0526 0.0089 0.144 Uiso 1 1 calc R
O36 O 0.2152(6) 0.7484(6) 0.3451(3) 0.075(2) Uiso 1 1 d .
N4 N 0.2866(7) 0.7705(7) 0.2621(3) 0.063(2) Uiso 1 1 d .
C70 C 0.2401(10) 0.8016(10) 0.3014(5) 0.076(3) Uiso 1 1 d .
H70 H 0.2237 0.8699 0.2966 0.091 Uiso 1 1 calc R
C71 C 0.3083(11) 0.8382(11) 0.2128(5) 0.089(4) Uiso 1 1 d .
H71A H 0.3426 0.8015 0.1889 0.134 Uiso 1 1 calc R
H71B H 0.3534 0.8898 0.2137 0.134 Uiso 1 1 calc R
H71C H 0.2432 0.8679 0.2032 0.134 Uiso 1 1 calc R
C72 C 0.3199(11) 0.6695(10) 0.2687(5) 0.085(4) Uiso 1 1 d .
H72A H 0.3524 0.6571 0.2368 0.127 Uiso 1 1 calc R
H72B H 0.2602 0.6277 0.2824 0.127 Uiso 1 1 calc R
H72C H 0.3700 0.6545 0.2913 0.127 Uiso 1 1 calc R
O37 O 0.8668(7) 0.3864(7) 0.5094(3) 0.078(2) Uiso 1 1 d .
N5 N 0.9864(7) 0.4531(6) 0.4427(3) 0.055(2) Uiso 1 1 d .
C73 C 0.8930(9) 0.4485(9) 0.4701(4) 0.067(3) Uiso 1 1 d .
H73 H 0.8423 0.4960 0.4589 0.080 Uiso 1 1 calc R
C74 C 1.0107(12) 0.5315(11) 0.3974(5) 0.097(4) Uiso 1 1 d .
H74A H 1.0826 0.5231 0.3820 0.145 Uiso 1 1 calc R
H74B H 1.0008 0.5956 0.4055 0.145 Uiso 1 1 calc R
H74C H 0.9647 0.5277 0.3745 0.145 Uiso 1 1 calc R
C75 C 1.0644(10) 0.3818(10) 0.4561(5) 0.083(4) Uiso 1 1 d .
H75A H 1.1278 0.3964 0.4319 0.125 Uiso 1 1 calc R
H75B H 1.0414 0.3166 0.4570 0.125 Uiso 1 1 calc R
H75C H 1.0778 0.3832 0.4886 0.125 Uiso 1 1 calc R
O38 O 0.7067(13) 0.4141(13) 0.2120(6) 0.172(6) Uiso 1 1 d .
N6 N 0.805(2) 0.262(2) 0.2237(11) 0.214(10) Uiso 1 1 d .
C76 C 0.714(2) 0.317(2) 0.2472(11) 0.187(10) Uiso 1 1 d .
H76 H 0.6707 0.2936 0.2779 0.225 Uiso 1 1 calc R
C77 C 0.874(3) 0.290(3) 0.1710(14) 0.290(19) Uiso 1 1 d .
H77A H 0.9240 0.2368 0.1668 0.434 Uiso 1 1 calc R
H77B H 0.9100 0.3504 0.1676 0.434 Uiso 1 1 calc R
H77C H 0.8295 0.3009 0.1458 0.434 Uiso 1 1 calc R
C78 C 0.810(3) 0.159(3) 0.2686(12) 0.255(15) Uiso 1 1 d .
H78A H 0.8664 0.1157 0.2577 0.382 Uiso 1 1 calc R
H78B H 0.7446 0.1261 0.2760 0.382 Uiso 1 1 calc R
H78C H 0.8237 0.1767 0.2981 0.382 Uiso 1 1 calc R
O39 O 0.6007(18) 0.2050(17) 0.3319(9) 0.244(9) Uiso 1 1 d D
N7 N 0.566(2) 0.119(2) 0.4245(11) 0.232(11) Uiso 1 1 d D
C79 C 0.544(3) 0.190(3) 0.3798(11) 0.246(15) Uiso 1 1 d D
H79 H 0.4836 0.2311 0.3839 0.295 Uiso 1 1 calc R
C80 C 0.528(3) 0.149(3) 0.4718(13) 0.288(18) Uiso 1 1 d D
H80A H 0.4695 0.1961 0.4675 0.433 Uiso 1 1 calc R
H80B H 0.5834 0.1795 0.4808 0.433 Uiso 1 1 calc R
H80C H 0.5049 0.0911 0.4979 0.433 Uiso 1 1 calc R
C81 C 0.657(2) 0.056(2) 0.4078(12) 0.242(14) Uiso 1 1 d D
H81A H 0.6579 0.0552 0.3735 0.363 Uiso 1 1 calc R
H81B H 0.6506 -0.0109 0.4284 0.363 Uiso 1 1 calc R
H81C H 0.7211 0.0835 0.4107 0.363 Uiso 1 1 calc R
O1W O 0.6436(10) 0.5829(9) 0.2508(5) 0.128(4) Uiso 1 1 d .
O2W O 0.6031(11) 0.7263(10) 0.1650(5) 0.145(5) Uiso 1 1 d .
O3W O 0.7887(16) 0.6787(15) 0.1084(8) 0.222(8) Uiso 1 1 d .
H25A H -0.3707(17) 2.017(9) -0.424(8) 0.333 Uiso 1 1 d D
H25B H -0.345(3) 2.131(3) -0.447(10) 0.333 Uiso 1 1 d D
H26A H -0.210(4) 2.234(9) -0.431(11) 0.333 Uiso 1 1 d D
H26B H -0.088(3) 2.239(9) -0.434(11) 0.333 Uiso 1 1 d D
H28A H -0.631(17) 1.617(4) -0.4911(15) 0.333 Uiso 1 1 d D
H28B H -0.590(14) 1.714(6) -0.533(5) 0.333 Uiso 1 1 d D
H29A H -0.750(5) 1.59(2) -0.623(4) 0.333 Uiso 1 1 d D
H29B H -0.778(4) 1.58(2) -0.5651(16) 0.333 Uiso 1 1 d D
H31A H 0.273(6) 1.879(5) -0.932(10) 0.333 Uiso 1 1 d D
H31B H 0.242(6) 1.767(6) -0.906(10) 0.333 Uiso 1 1 d D
H32A H -0.694(7) 1.442(17) -0.116(2) 0.333 Uiso 1 1 d D
H32B H -0.641(13) 1.529(8) -0.160(6) 0.333 Uiso 1 1 d D
H33A H -0.406(12) 1.269(8) -0.100(8) 0.333 Uiso 1 1 d D
H33B H -0.479(19) 1.310(5) -0.141(4) 0.333 Uiso 1 1 d D
H34A H -0.306(10) 1.372(9) -0.023(8) 0.333 Uiso 1 1 d D
H34B H -0.387(12) 1.285(7) -0.017(9) 0.333 Uiso 1 1 d 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
O1 Tb1 O10 74.80(19) 2_594 2_584
O1 Tb1 O9 79.76(19) 2_594 1_565
O10 Tb1 O9 133.70(18) 2_584 1_565
O1 Tb1 O2 125.23(19) 2_594 .
O10 Tb1 O2 76.3(2) 2_584 .
O9 Tb1 O2 88.2(2) 1_565 .
O1 Tb1 O26 82.8(2) 2_594 .
O10 Tb1 O26 139.5(2) 2_584 .
O9 Tb1 O26 72.1(2) 1_565 .
O2 Tb1 O26 142.9(2) . .
O1 Tb1 O24 84.7(2) 2_594 .
O10 Tb1 O24 74.4(2) 2_584 .
O9 Tb1 O24 140.77(19) 1_565 .
O2 Tb1 O24 129.49(19) . .
O26 Tb1 O24 70.3(2) . .
O1 Tb1 O23 133.69(19) 2_594 .
O10 Tb1 O23 77.3(2) 2_584 .
O9 Tb1 O23 143.8(2) 1_565 .
O2 Tb1 O23 81.7(2) . .
O26 Tb1 O23 95.7(3) . .
O24 Tb1 O23 52.3(2) . .
O1 Tb1 O25 150.3(2) 2_594 .
O10 Tb1 O25 134.5(2) 2_584 .
O9 Tb1 O25 74.8(2) 1_565 .
O2 Tb1 O25 69.4(2) . .
O26 Tb1 O25 75.2(3) . .
O24 Tb1 O25 105.7(3) . .
O23 Tb1 O25 69.2(3) . .
O1 Tb1 C60 109.0(2) 2_594 .
O10 Tb1 C60 72.9(2) 2_584 .
O9 Tb1 C60 153.0(2) 1_565 .
O2 Tb1 C60 105.4(2) . .
O26 Tb1 C60 83.5(2) . .
O24 Tb1 C60 26.2(2) . .
O23 Tb1 C60 26.2(2) . .
O25 Tb1 C60 88.2(3) . .
O1 Tb1 O1 77.70(18) 2_594 .
O10 Tb1 O1 69.24(17) 2_584 .
O9 Tb1 O1 67.92(17) 1_565 .
O2 Tb1 O1 48.66(17) . .
O26 Tb1 O1 137.91(18) . .
O24 Tb1 O1 142.54(19) . .
O23 Tb1 O1 124.6(2) . .
O25 Tb1 O1 105.9(2) . .
C60 Tb1 O1 138.1(2) . .
O1 Tb1 C13 102.0(2) 2_594 .
O10 Tb1 C13 72.2(2) 2_584 .
O9 Tb1 C13 76.25(19) 1_565 .
O2 Tb1 C13 24.08(19) . .
O26 Tb1 C13 146.6(2) . .
O24 Tb1 C13 142.6(2) . .
O23 Tb1 C13 103.7(2) . .
O25 Tb1 C13 86.6(2) . .
C60 Tb1 C13 124.2(2) . .
O1 Tb1 C13 24.62(17) . .
O1 Tb1 Tb1 43.31(14) 2_594 2_594
O10 Tb1 Tb1 66.39(13) 2_584 2_594
O9 Tb1 Tb1 68.49(13) 1_565 2_594
O2 Tb1 Tb1 82.51(13) . 2_594
O26 Tb1 Tb1 116.63(18) . 2_594
O24 Tb1 Tb1 120.26(16) . 2_594
O23 Tb1 Tb1 142.9(2) . 2_594
O25 Tb1 Tb1 133.97(19) . 2_594
C60 Tb1 Tb1 135.35(18) . 2_594
O1 Tb1 Tb1 34.38(10) . 2_594
C13 Tb1 Tb1 58.79(14) . 2_594
O17 Tb2 O3 90.6(2) . .
O17 Tb2 O4 154.1(2) . 2_484
O3 Tb2 O4 104.2(2) . 2_484
O17 Tb2 O27 96.0(3) . .
O3 Tb2 O27 147.8(2) . .
O4 Tb2 O27 82.8(2) 2_484 .
O17 Tb2 O8 130.37(19) . .
O3 Tb2 O8 71.9(2) . .
O4 Tb2 O8 75.04(19) 2_484 .
O27 Tb2 O8 80.0(2) . .
O17 Tb2 O28 78.8(2) . .
O3 Tb2 O28 73.0(2) . .
O4 Tb2 O28 85.4(2) 2_484 .
O27 Tb2 O28 139.2(2) . .
O8 Tb2 O28 133.70(18) . .
O17 Tb2 O29 80.0(2) . .
O3 Tb2 O29 141.0(2) . .
O4 Tb2 O29 75.2(2) 2_484 .
O27 Tb2 O29 71.2(2) . .
O8 Tb2 O29 140.6(2) . .
O28 Tb2 O29 68.1(2) . .
O17 Tb2 O7 78.36(19) . .
O3 Tb2 O7 76.0(2) . .
O4 Tb2 O7 125.43(19) 2_484 .
O27 Tb2 O7 74.6(2) . .
O8 Tb2 O7 52.68(16) . .
O28 Tb2 O7 140.9(2) . .
O29 Tb2 O7 136.86(19) . .
O17 Tb2 C28 104.1(2) . .
O3 Tb2 C28 70.1(2) . .
O4 Tb2 C28 100.9(2) 2_484 .
O27 Tb2 C28 77.7(2) . .
O8 Tb2 C28 26.46(19) . .
O28 Tb2 C28 143.0(2) . .
O29 Tb2 C28 148.8(2) . .
O7 Tb2 C28 26.36(19) . .
O21 Tb3 O13 75.0(2) 2_594 .
O21 Tb3 O14 77.5(2) 2_594 2_593
O13 Tb3 O14 124.68(18) . 2_593
O21 Tb3 O22 121.97(19) 2_594 1_554
O13 Tb3 O22 75.6(2) . 1_554
O14 Tb3 O22 79.9(2) 2_593 1_554
O21 Tb3 O30 146.8(2) 2_594 .
O13 Tb3 O30 137.6(2) . .
O14 Tb3 O30 76.8(2) 2_593 .
O22 Tb3 O30 73.3(2) 1_554 .
O21 Tb3 O5 85.7(2) 2_594 .
O13 Tb3 O5 78.2(2) . .
O14 Tb3 O5 145.4(2) 2_593 .
O22 Tb3 O5 134.1(2) 1_554 .
O30 Tb3 O5 104.2(2) . .
O21 Tb3 O31 80.4(2) 2_594 .
O13 Tb3 O31 141.9(2) . .
O14 Tb3 O31 76.2(2) 2_593 .
O22 Tb3 O31 142.5(2) 1_554 .
O30 Tb3 O31 73.4(2) . .
O5 Tb3 O31 71.2(2) . .
O21 Tb3 O6 132.8(2) 2_594 .
O13 Tb3 O6 75.4(2) . .
O14 Tb3 O6 149.4(2) 2_593 .
O22 Tb3 O6 84.38(19) 1_554 .
O30 Tb3 O6 73.6(2) . .
O5 Tb3 O6 52.6(2) . .
O31 Tb3 O6 102.1(2) . .
O21 Tb3 C15 109.3(2) 2_594 .
O13 Tb3 C15 74.0(2) . .
O14 Tb3 C15 161.3(2) 2_593 .
O22 Tb3 C15 108.9(2) 1_554 .
O30 Tb3 C15 89.8(2) . .
O5 Tb3 C15 26.5(2) . .
O31 Tb3 C15 87.5(2) . .
O6 Tb3 C15 26.2(2) . .
O19 Tb4 O20 105.3(2) . 2_485
O19 Tb4 O12 85.1(2) . 2_584
O20 Tb4 O12 153.0(2) 2_485 2_584
O19 Tb4 O33 140.6(2) . .
O20 Tb4 O33 79.8(2) 2_485 .
O12 Tb4 O33 76.7(2) 2_584 .
O19 Tb4 O15 79.8(2) . 2_494
O20 Tb4 O15 126.3(2) 2_485 2_494
O12 Tb4 O15 79.66(19) 2_584 2_494
O33 Tb4 O15 129.2(2) . 2_494
O19 Tb4 O32 147.2(2) . .
O20 Tb4 O32 77.3(2) 2_485 .
O12 Tb4 O32 107.5(3) 2_584 .
O33 Tb4 O32 72.2(3) . .
O15 Tb4 O32 73.2(2) 2_494 .
O19 Tb4 O34 72.5(2) . .
O20 Tb4 O34 77.2(2) 2_485 .
O12 Tb4 O34 82.6(2) 2_584 .
O33 Tb4 O34 70.8(2) . .
O15 Tb4 O34 148.2(2) 2_494 .
O32 Tb4 O34 137.9(2) . .
O19 Tb4 O16 73.8(2) . 2_494
O20 Tb4 O16 76.7(2) 2_485 2_494
O12 Tb4 O16 130.36(19) 2_584 2_494
O33 Tb4 O16 143.1(2) . 2_494
O15 Tb4 O16 52.97(17) 2_494 2_494
O32 Tb4 O16 75.1(2) . 2_494
O34 Tb4 O16 129.37(19) . 2_494
O19 Tb4 C44 75.5(2) . 2_494
O20 Tb4 C44 101.7(2) 2_485 2_494
O12 Tb4 C44 105.1(2) 2_584 2_494
O33 Tb4 C44 142.9(2) . 2_494
O15 Tb4 C44 26.3(2) 2_494 2_494
O32 Tb4 C44 72.0(2) . 2_494
O34 Tb4 C44 146.2(2) . 2_494
O16 Tb4 C44 26.6(2) 2_494 2_494
C13 O1 Tb1 167.7(5) . 2_594
C13 O1 Tb1 85.7(5) . .
Tb1 O1 Tb1 102.30(18) 2_594 .
C13 O2 Tb1 105.8(5) . .
C14 O3 Tb2 154.9(6) . .
C14 O4 Tb2 129.3(5) . 2_484
C15 O5 Tb3 93.3(5) . .
C15 O6 Tb3 92.6(5) . .
C28 O7 Tb2 91.7(4) . .
C28 O8 Tb2 93.0(4) . .
C29 O9 Tb1 135.6(5) . 1_545
C29 O10 Tb1 139.5(5) . 2_584
C30 O12 Tb4 138.5(5) . 2_584
C43 O13 Tb3 145.0(5) . .
C43 O14 Tb3 140.4(5) . 2_593
C44 O15 Tb4 94.0(4) . 2_494
C44 O16 Tb4 92.3(4) . 2_494
C45 O17 Tb2 140.8(5) . .
C58 O19 Tb4 174.0(6) . .
C58 O20 Tb4 134.0(5) . 2_485
C59 O21 Tb3 172.7(5) . 2_594
C59 O22 Tb3 119.4(5) . 1_556
C60 O23 Tb1 92.3(5) . .
C60 O24 Tb1 93.4(5) . .
Tb1 O25 H25A 126(2) . .
Tb1 O25 H25B 126(2) . .
H25A O25 H25B 101(3) . .
Tb1 O26 H26A 130(2) . .
Tb1 O26 H26B 129(3) . .
H26A O26 H26B 98(3) . .
C61 O27 Tb2 153.1(13) . .
Tb2 O28 H28A 123(2) . .
Tb2 O28 H28B 122(2) . .
H28A O28 H28B 107(3) . .
Tb2 O29 H29A 127(2) . .
Tb2 O29 H29B 129(2) . .
H29A O29 H29B 103(2) . .
C64 O30 Tb3 126.4(8) . .
Tb3 O31 H31A 128(2) . .
Tb3 O31 H31B 129(2) . .
H31A O31 H31B 101(3) . .
Tb4 O32 H32A 122(2) . .
Tb4 O32 H32B 122(2) . .
H32A O32 H32B 104(3) . .
Tb4 O33 H33A 123(2) . .
Tb4 O33 H33B 123(2) . .
H33A O33 H33B 104(3) . .
Tb4 O34 H34A 129(2) . .
Tb4 O34 H34B 127(3) . .
H34A O34 H34B 102(4) . .
C6 C1 C2 119.5(7) . .
C6 C1 C13 120.8(7) . .
C2 C1 C13 119.7(6) . .
C3 C2 C1 120.6(7) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 120.0(7) . .
C2 C3 C14 120.7(6) . .
C4 C3 C14 119.3(6) . .
C3 C4 C5 121.8(7) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 117.3(7) . .
C4 C5 C7 119.8(7) . .
C6 C5 C7 122.9(7) . .
C1 C6 C5 120.8(7) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C12 C7 C8 117.0(7) . .
C12 C7 C5 122.3(7) . .
C8 C7 C5 120.6(7) . .
C9 C8 C7 120.5(8) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 120.9(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 118.8(7) . .
C11 C10 C15 121.0(7) . .
C9 C10 C15 120.1(7) . .
C10 C11 C12 120.5(8) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C7 C12 C11 122.1(8) . .
C7 C12 H12 118.9 . .
C11 C12 H12 119.0 . .
O1 C13 O2 119.7(7) . .
O1 C13 C1 122.3(7) . .
O2 C13 C1 117.9(6) . .
O1 C13 Tb1 69.7(4) . .
O2 C13 Tb1 50.2(4) . .
C1 C13 Tb1 167.2(5) . .
O3 C14 O4 124.3(7) . .
O3 C14 C3 119.3(7) . .
O4 C14 C3 116.4(6) . .
O6 C15 O5 121.2(7) . .
O6 C15 C10 120.2(7) . .
O5 C15 C10 118.5(7) . .
O6 C15 Tb3 61.2(4) . .
O5 C15 Tb3 60.2(4) . .
C10 C15 Tb3 174.7(6) . .
C17 C16 C21 120.6(7) . .
C17 C16 C28 119.7(6) . .
C21 C16 C28 119.6(6) . .
C16 C17 C18 119.1(7) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 119.8(7) . .
C19 C18 C29 119.6(6) . .
C17 C18 C29 120.5(6) . .
C18 C19 C20 121.5(7) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C19 117.7(7) . .
C21 C20 C22 121.2(7) . .
C19 C20 C22 120.9(7) . .
C16 C21 C20 121.3(7) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.3 . .
C23 C22 C27 118.9(8) . .
C23 C22 C20 120.3(7) . .
C27 C22 C20 120.7(8) . .
C22 C23 C24 120.3(8) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 121.4(9) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C26 118.1(8) . .
C24 C25 C30 120.8(8) . .
C26 C25 C30 121.0(7) . .
C27 C26 C25 121.3(8) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C22 119.9(9) . .
C26 C27 H27 120.1 . .
C22 C27 H27 120.1 . .
O7 C28 O8 122.0(7) . .
O7 C28 C16 119.2(6) . .
O8 C28 C16 118.7(6) . .
O7 C28 Tb2 61.9(4) . .
O8 C28 Tb2 60.6(4) . .
C16 C28 Tb2 173.6(5) . .
O9 C29 O10 126.2(7) . .
O9 C29 C18 117.0(7) . .
O10 C29 C18 116.7(6) . .
O12 C30 O11 125.2(8) . .
O12 C30 C25 116.7(7) . .
O11 C30 C25 118.0(7) . .
C36 C31 C32 118.2(7) . .
C36 C31 C43 121.1(7) . .
C32 C31 C43 120.7(6) . .
C33 C32 C31 120.7(7) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 119.9(7) . .
C32 C33 C44 121.2(7) . .
C34 C33 C44 118.8(7) . .
C33 C34 C35 120.7(7) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 118.5(7) . .
C36 C35 C37 121.3(7) . .
C34 C35 C37 120.1(7) . .
C35 C36 C31 121.9(7) . .
C35 C36 H36 119.1 . .
C31 C36 H36 119.1 . .
C42 C37 C38 118.8(7) . .
C42 C37 C35 122.7(7) . .
C38 C37 C35 118.5(7) . .
C39 C38 C37 119.3(8) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C40 120.1(8) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 119.8(7) . .
C41 C40 C45 122.4(7) . .
C39 C40 C45 117.8(7) . .
C40 C41 C42 120.0(9) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C37 C42 C41 121.9(9) . .
C37 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
O14 C43 O13 125.0(7) . .
O14 C43 C31 118.5(7) . .
O13 C43 C31 116.5(6) . .
O15 C44 O16 120.7(7) . .
O15 C44 C33 120.1(7) . .
O16 C44 C33 119.1(7) . .
O15 C44 Tb4 59.7(4) . 2_494
O16 C44 Tb4 61.0(4) . 2_494
C33 C44 Tb4 177.8(6) . 2_494
O18 C45 O17 123.3(7) . .
O18 C45 C40 119.0(7) . .
O17 C45 C40 117.6(7) . .
C47 C46 C51 119.7(7) . .
C47 C46 C58 118.7(6) . .
C51 C46 C58 121.6(7) . .
C48 C47 C46 120.6(7) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C49 C48 C47 118.8(7) . .
C49 C48 C59 121.4(6) . .
C47 C48 C59 119.8(6) . .
C50 C49 C48 122.1(7) . .
C50 C49 H49 118.9 . .
C48 C49 H49 118.9 . .
C49 C50 C51 118.8(7) . .
C49 C50 C52 121.0(7) . .
C51 C50 C52 120.1(7) . .
C46 C51 C50 120.0(7) . .
C46 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C57 C52 C53 117.7(7) . .
C57 C52 C50 121.1(7) . .
C53 C52 C50 121.2(7) . .
C52 C53 C54 121.2(8) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C53 C54 C55 120.1(8) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C56 C55 C54 118.0(7) . .
C56 C55 C60 121.3(8) . .
C54 C55 C60 120.7(8) . .
C55 C56 C57 122.4(8) . .
C55 C56 H56 118.8 . .
C57 C56 H56 118.8 . .
C56 C57 C52 120.6(8) . .
C56 C57 H57 119.7 . .
C52 C57 H57 119.7 . .
O20 C58 O19 123.7(7) . .
O20 C58 C46 117.5(6) . .
O19 C58 C46 118.9(7) . .
O21 C59 O22 123.7(7) . .
O21 C59 C48 118.6(6) . .
O22 C59 C48 117.7(6) . .
O23 C60 O24 121.7(7) . .
O23 C60 C55 119.3(8) . .
O24 C60 C55 119.0(8) . .
O23 C60 Tb1 61.5(4) . .
O24 C60 Tb1 60.4(4) . .
C55 C60 Tb1 175.4(6) . .
C61 N1 C62 121.8(17) . .
C61 N1 C63 116.6(15) . .
C62 N1 C63 119.5(17) . .
C64 N2 C66 119.7(13) . .
C64 N2 C65 119.2(13) . .
C66 N2 C65 121.0(13) . .
O27 C61 N1 130(2) . .
O27 C61 H61 114.8 . .
N1 C61 H61 114.9 . .
N1 C62 H62A 109.5 . .
N1 C62 H62B 109.4 . .
H62A C62 H62B 109.5 . .
N1 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N1 C63 H63A 109.5 . .
N1 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N1 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O30 C64 N2 123.7(14) . .
O30 C64 H64 118.2 . .
N2 C64 H64 118.2 . .
N2 C65 H65A 109.5 . .
N2 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N2 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N2 C66 H66A 109.5 . .
N2 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N2 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C67 N3 C69 124.0(11) . .
C67 N3 C68 117.0(11) . .
C69 N3 C68 118.9(11) . .
O35 C67 N3 123.7(12) . .
O35 C67 H67 118.1 . .
N3 C67 H67 118.1 . .
N3 C68 H68A 109.5 . .
N3 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N3 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N3 C69 H69A 109.5 . .
N3 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N3 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C70 N4 C72 118.5(11) . .
C70 N4 C71 121.8(11) . .
C72 N4 C71 119.7(11) . .
O36 C70 N4 126.3(13) . .
O36 C70 H70 116.8 . .
N4 C70 H70 116.8 . .
N4 C71 H71A 109.5 . .
N4 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N4 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N4 C72 H72A 109.5 . .
N4 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N4 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C73 N5 C75 120.4(10) . .
C73 N5 C74 120.9(10) . .
C75 N5 C74 118.7(11) . .
O37 C73 N5 125.0(12) . .
O37 C73 H73 117.5 . .
N5 C73 H73 117.5 . .
N5 C74 H74A 109.5 . .
N5 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N5 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C76 N6 C77 130(3) . .
C76 N6 C78 101(2) . .
C77 N6 C78 129(3) . .
O38 C76 N6 106(2) . .
O38 C76 H76 127.1 . .
N6 C76 H76 127.1 . .
N6 C77 H77A 109.5 . .
N6 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N6 C77 H77C 109.4 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N6 C78 H78A 109.5 . .
N6 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N6 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C79 N7 C81 106(3) . .
C79 N7 C80 115(3) . .
C81 N7 C80 133(3) . .
O39 C79 N7 128(3) . .
O39 C79 H79 116.3 . .
N7 C79 H79 116.2 . .
N7 C80 H80A 109.4 . .
N7 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N7 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N7 C81 H81A 109.4 . .
N7 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N7 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.318(5) 2_594
Tb1 O10 2.341(5) 2_584
Tb1 O9 2.363(5) 1_565
Tb1 O2 2.388(5) .
Tb1 O26 2.398(6) .
Tb1 O24 2.437(5) .
Tb1 O23 2.460(6) .
Tb1 O25 2.470(6) .
Tb1 C60 2.797(7) .
Tb1 O1 2.816(6) .
Tb1 C13 2.994(8) .
Tb1 Tb1 4.0106(15) 2_594
Tb2 O17 2.274(5) .
Tb2 O3 2.297(5) .
Tb2 O4 2.304(5) 2_484
Tb2 O27 2.328(6) .
Tb2 O8 2.457(5) .
Tb2 O28 2.457(6) .
Tb2 O29 2.460(6) .
Tb2 O7 2.487(5) .
Tb2 C28 2.817(7) .
Tb3 O21 2.286(5) 2_594
Tb3 O13 2.317(5) .
Tb3 O14 2.374(5) 2_593
Tb3 O22 2.379(5) 1_554
Tb3 O30 2.393(6) .
Tb3 O5 2.429(6) .
Tb3 O31 2.442(6) .
Tb3 O6 2.452(6) .
Tb3 C15 2.795(7) .
Tb4 O19 2.286(6) .
Tb4 O20 2.301(5) 2_485
Tb4 O12 2.303(5) 2_584
Tb4 O33 2.425(6) .
Tb4 O15 2.431(5) 2_494
Tb4 O32 2.444(7) .
Tb4 O34 2.455(6) .
Tb4 O16 2.459(5) 2_494
Tb4 C44 2.808(7) 2_494
O1 C13 1.251(9) .
O1 Tb1 2.318(5) 2_594
O2 C13 1.269(9) .
O3 C14 1.237(9) .
O4 C14 1.265(9) .
O4 Tb2 2.304(5) 2_484
O5 C15 1.249(10) .
O6 C15 1.235(10) .
O7 C28 1.251(9) .
O8 C28 1.257(9) .
O9 C29 1.253(9) .
O9 Tb1 2.363(5) 1_545
O10 C29 1.262(9) .
O10 Tb1 2.341(5) 2_584
O11 C30 1.255(10) .
O12 C30 1.255(10) .
O12 Tb4 2.303(5) 2_584
O13 C43 1.253(9) .
O14 C43 1.247(9) .
O14 Tb3 2.374(5) 2_593
O15 C44 1.249(9) .
O15 Tb4 2.431(5) 2_494
O16 C44 1.260(9) .
O16 Tb4 2.459(5) 2_494
O17 C45 1.272(10) .
O18 C45 1.240(10) .
O19 C58 1.257(9) .
O20 C58 1.238(9) .
O20 Tb4 2.301(5) 2_485
O21 C59 1.244(9) .
O21 Tb3 2.286(5) 2_594
O22 C59 1.256(9) .
O22 Tb3 2.379(5) 1_556
O23 C60 1.235(10) .
O24 C60 1.237(10) .
O25 H25A 1.02(2) .
O25 H25B 1.03(2) .
O26 H26A 1.04(3) .
O26 H26B 1.05(3) .
O27 C61 1.075(19) .
O28 H28A 0.99(2) .
O28 H28B 1.00(2) .
O29 H29A 1.023(19) .
O29 H29B 1.010(19) .
O30 C64 1.294(16) .
O31 H31A 1.03(2) .
O31 H31B 1.02(3) .
O32 H32A 1.00(2) .
O32 H32B 1.01(2) .
O33 H33A 1.01(2) .
O33 H33B 1.01(2) .
O34 H34A 1.016(18) .
O34 H34B 1.06(6) .
C1 C6 1.384(10) .
C1 C2 1.394(10) .
C1 C13 1.484(10) .
C2 C3 1.357(10) .
C2 H2 0.9300 .
C3 C4 1.381(10) .
C3 C14 1.507(10) .
C4 C5 1.393(11) .
C4 H4 0.9300 .
C5 C6 1.408(10) .
C5 C7 1.485(10) .
C6 H6 0.9300 .
C7 C12 1.369(11) .
C7 C8 1.397(12) .
C8 C9 1.386(12) .
C8 H8 0.9300 .
C9 C10 1.368(12) .
C9 H9 0.9300 .
C10 C11 1.364(12) .
C10 C15 1.509(10) .
C11 C12 1.376(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C16 C17 1.377(10) .
C16 C21 1.383(11) .
C16 C28 1.520(10) .
C17 C18 1.400(10) .
C17 H17 0.9300 .
C18 C19 1.380(10) .
C18 C29 1.514(10) .
C19 C20 1.397(10) .
C19 H19 0.9300 .
C20 C21 1.387(11) .
C20 C22 1.498(10) .
C21 H21 0.9300 .
C22 C23 1.372(12) .
C22 C27 1.402(12) .
C23 C24 1.387(12) .
C23 H23 0.9300 .
C24 C25 1.380(12) .
C24 H24 0.9300 .
C25 C26 1.383(12) .
C25 C30 1.498(11) .
C26 C27 1.382(12) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C31 C36 1.392(10) .
C31 C32 1.402(10) .
C31 C43 1.499(10) .
C32 C33 1.383(10) .
C32 H32 0.9300 .
C33 C34 1.386(10) .
C33 C44 1.497(10) .
C34 C35 1.393(10) .
C34 H34 0.9300 .
C35 C36 1.388(11) .
C35 C37 1.501(10) .
C36 H36 0.9300 .
C37 C42 1.376(12) .
C37 C38 1.401(12) .
C38 C39 1.400(11) .
C38 H38 0.9300 .
C39 C40 1.402(12) .
C39 H39 0.9300 .
C40 C41 1.365(12) .
C40 C45 1.498(11) .
C41 C42 1.378(12) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C44 Tb4 2.808(7) 2_494
C46 C47 1.389(10) .
C46 C51 1.389(10) .
C46 C58 1.480(10) .
C47 C48 1.379(10) .
C47 H47 0.9300 .
C48 C49 1.379(10) .
C48 C59 1.489(10) .
C49 C50 1.375(10) .
C49 H49 0.9300 .
C50 C51 1.391(11) .
C50 C52 1.490(10) .
C51 H51 0.9300 .
C52 C57 1.380(11) .
C52 C53 1.381(11) .
C53 C54 1.384(11) .
C53 H53 0.9300 .
C54 C55 1.392(12) .
C54 H54 0.9300 .
C55 C56 1.350(11) .
C55 C60 1.500(10) .
C56 C57 1.373(11) .
C56 H56 0.9300 .
C57 H57 0.9300 .
N1 C61 1.38(2) .
N1 C62 1.42(2) .
N1 C63 1.61(2) .
N2 C64 1.321(18) .
N2 C66 1.448(18) .
N2 C65 1.516(18) .
C61 H61 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64 0.9300 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
O35 C67 1.230(14) .
N3 C67 1.316(14) .
N3 C69 1.408(16) .
N3 C68 1.469(17) .
C67 H67 0.9300 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
O36 C70 1.256(14) .
N4 C70 1.303(15) .
N4 C72 1.404(15) .
N4 C71 1.450(15) .
C70 H70 0.9300 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
O37 C73 1.221(13) .
N5 C73 1.301(14) .
N5 C75 1.387(14) .
N5 C74 1.446(16) .
C73 H73 0.9300 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
O38 C76 1.46(3) .
N6 C76 1.48(3) .
N6 C77 1.55(4) .
N6 C78 1.64(3) .
C76 H76 0.9300 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
O39 C79 1.376(18) .
N7 C79 1.448(18) .
N7 C81 1.472(18) .
N7 C80 1.475(18) .
C79 H79 0.9300 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O25 H25B O18 1.03(2) 1.86(18) 2.659(9) 132(18) 2_494
O28 H28A O8 0.99(2) 2.03(14) 2.899(8) 145(19) 2_484
O28 H28A O3 0.99(2) 2.50(4) 3.092(8) 118(2) 2_484
O28 H28B O18 1.00(2) 1.97(12) 2.705(9) 129(11) .
O29 H29B O37 1.010(19) 1.86(7) 2.844(11) 163(20) 2_575
O31 H31B O11 1.02(3) 1.86(12) 2.845(9) 159(23) .
O32 H32A O3W 1.00(2) 2.08(14) 2.95(2) 143(19) 2_575
O32 H32B O38 1.01(2) 1.79(3) 2.726(18) 153(5) 2_575
O33 H33B O2W 1.01(2) 1.99(18) 2.790(15) 135(20) 2_575
O34 H34B O35 1.06(6) 1.77(9) 2.825(10) 173(22) 1_465
