#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:50:43 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/17/7041706.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_7041706
loop_
_publ_author_name
'Mikhalyova, Elena A.'
'Yakovenko, Anastasiya V.'
'Zeller, Matthias'
'Gavrilenko, Konstantin S.'
'Kiskin, Mikhail A.'
'Smola, Sergey S.'
'Dotsenko, Vladimir P.'
'Eremenko, Igor L.'
'Addison, Anthony W.'
'Pavlishchuk, Vitaly V.'
_publ_section_title
;
 Crystal structures and intense luminescence of
 tris(3-(2'-pyridyl)-pyrazolyl)borate Tb(3+) and Eu(3+) complexes with
 carboxylate co-ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3457
_journal_page_last               3469
_journal_paper_doi               10.1039/c6dt04757b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C60 H48 B2 N18 O10 Tb2, 6(C H4 O), 1.084(H2 O)'
_chemical_formula_sum            'C66 H74.17 B2 N18 O17.08 Tb2'
_chemical_formula_weight         1732.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                111.837(3)
_cell_angle_beta                 116.813(3)
_cell_angle_gamma                94.321(4)
_cell_formula_units_Z            1
_cell_length_a                   12.432(3)
_cell_length_b                   13.512(3)
_cell_length_c                   13.553(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.32
_cell_volume                     1803.0(7)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'SAINT, V7.66A (Bruker, 2011)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21240
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         31.763
_diffrn_reflns_theta_min         1.698
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             872.8
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_refine_diff_density_max         5.918
_refine_diff_density_min         -3.471
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         11026
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+9.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9891
_reflns_number_total             11026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04757b2.cif
_cod_data_source_block           12mz340_0m
_cod_depositor_comments
'Adding full bibliography for 7041696--7041708.cif.'
_cod_original_cell_volume        1803.0(8)
_cod_database_code               7041706
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.664
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
Tb1 Tb 0.28910(2) 0.75066(2) 0.03762(2) 0.02516(7) Uani 1 1 d . . . . .
O1 O 0.2676(3) 0.7560(3) 0.1974(3) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.1903(18) 0.806(2) 0.324(3) 0.046(3) Uani 0.458(8) 1 d D U P A 1
O2B O 0.2065(15) 0.7738(16) 0.329(2) 0.046(3) Uani 0.542(8) 1 d D U P A 2
O3 O 0.3435(3) 0.9373(3) 0.1625(3) 0.0278(7) Uani 1 1 d . . . . .
O4 O 0.3707(5) 1.1115(4) 0.2819(4) 0.0515(12) Uani 1 1 d . . . . .
O5 O 0.0966(3) 0.5962(3) -0.1108(3) 0.0351(8) Uani 1 1 d . . . . .
H5A H 0.0997 0.5540 -0.1728 0.053 Uiso 0.458(8) 1 d R U P A 1
H5B H 0.0583 0.6126 -0.1693 0.053 Uiso 0.542(8) 1 d R U P A 2
O6 O 0.0501(10) 0.7384(11) 0.3966(11) 0.047(3) Uani 0.458(8) 1 d D . P A 1
H6A H 0.0974 0.7536 0.3721 0.071 Uiso 0.458(8) 1 d R U P A 1
C31 C -0.0513(19) 0.773(3) 0.336(4) 0.076(10) Uani 0.458(8) 1 d D . P A 1
H31A H -0.0223 0.8534 0.3626 0.114 Uiso 0.458(8) 1 calc R U P A 1
H31B H -0.1154 0.7596 0.3562 0.114 Uiso 0.458(8) 1 calc R U P A 1
H31C H -0.0877 0.7320 0.2459 0.114 Uiso 0.458(8) 1 calc R U P A 1
O6B O 0.0566(11) 0.8167(14) 0.4272(9) 0.080(4) Uani 0.542(8) 1 d D . P A 2
H6B H 0.1025 0.8328 0.4016 0.121 Uiso 0.542(8) 1 d R U P A 2
C31B C -0.062(2) 0.744(2) 0.328(3) 0.092(11) Uani 0.542(8) 1 d D . P A 2
H31D H -0.1097 0.7200 0.3601 0.138 Uiso 0.542(8) 1 calc R U P A 2
H31E H -0.0514 0.6791 0.2733 0.138 Uiso 0.542(8) 1 calc R U P A 2
H31F H -0.1073 0.7829 0.2814 0.138 Uiso 0.542(8) 1 calc R U P A 2
O7 O -0.0104(10) 0.5238(9) 0.3501(8) 0.049(3) Uani 0.458(8) 1 d D U P A 1
H7C H 0.0187 0.5832 0.3522 0.074 Uiso 0.458(8) 1 calc R U P A 1
C32 C 0.089(3) 0.492(2) 0.421(2) 0.090(6) Uani 0.458(8) 1 d D U P A 1
H32A H 0.1310 0.5473 0.5089 0.134 Uiso 0.458(8) 1 calc R U P A 1
H32B H 0.1491 0.4879 0.3932 0.134 Uiso 0.458(8) 1 calc R U P A 1
H32C H 0.0555 0.4190 0.4119 0.134 Uiso 0.458(8) 1 calc R U P A 1
O7B O 0.0640(15) 0.4449(11) 0.3373(13) 0.131(6) Uani 0.542(8) 1 d D U P A 2
H7B H 0.1309 0.4616 0.3380 0.196 Uiso 0.542(8) 1 calc DR U P A 2
C32B C 0.062(3) 0.534(2) 0.429(2) 0.132(8) Uani 0.542(8) 1 d D U P A 2
H32D H 0.0264 0.5054 0.4683 0.198 Uiso 0.542(8) 1 calc R U P A 2
H32E H 0.0110 0.5759 0.3929 0.198 Uiso 0.542(8) 1 calc R U P A 2
H32F H 0.1487 0.5821 0.4921 0.198 Uiso 0.542(8) 1 calc R U P A 2
O8B O 0.5662(13) 0.6962(8) 0.5164(9) 0.083(4) Uani 0.542(8) 1 d D U P A 2
H8B H 0.5852 0.7629 0.5679 0.125 Uiso 0.542(8) 1 d DR U P A 2
C33B C 0.648(2) 0.6459(13) 0.5746(15) 0.092(5) Uani 0.542(8) 1 d D U P A 2
H33D H 0.7301 0.6713 0.5852 0.138 Uiso 0.542(8) 1 calc R U P A 2
H33E H 0.6139 0.5648 0.5239 0.138 Uiso 0.542(8) 1 calc R U P A 2
H33F H 0.6577 0.6658 0.6562 0.138 Uiso 0.542(8) 1 calc R U P A 2
O9 O 0.2920(14) 0.6015(13) 0.3973(16) 0.146(7) Uani 0.542(8) 1 d D U P A 2
H9A H 0.3714 0.6216 0.4289 0.219 Uiso 0.542(8) 1 d DR U P A 2
H9B H 0.2667 0.6529 0.3760 0.219 Uiso 0.542(8) 1 d DR U P A 2
O8 O 0.548(2) 0.6661(16) 0.5979(18) 0.144(7) Uani 0.458(8) 1 d D U P A 1
H8A H 0.5809 0.7347 0.6282 0.216 Uiso 0.458(8) 1 d R U P A 1
C33 C 0.456(3) 0.6261(18) 0.4748(19) 0.101(6) Uani 0.458(8) 1 d D U P A 1
H33A H 0.4351 0.5446 0.4330 0.152 Uiso 0.458(8) 1 calc R U P A 1
H33B H 0.4883 0.6575 0.4352 0.152 Uiso 0.458(8) 1 calc R U P A 1
H33C H 0.3811 0.6478 0.4685 0.152 Uiso 0.458(8) 1 calc R U P A 1
N1 N 0.4489(4) 0.8313(3) -0.0907(4) 0.0274(8) Uani 1 1 d . . . . .
N2 N 0.4575(4) 0.8307(3) 0.0127(4) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.5316(4) 0.8146(3) 0.2214(4) 0.0279(8) Uani 1 1 d . . . . .
N4 N 0.2140(4) 0.7765(4) -0.2316(4) 0.0281(8) Uani 1 1 d . . . . .
N5 N 0.1823(4) 0.7879(3) -0.1435(3) 0.0257(7) Uani 1 1 d . . . . .
N6 N 0.0797(4) 0.8156(3) -0.0025(4) 0.0277(8) Uani 1 1 d . . . . .
N7 N 0.3268(4) 0.6305(3) -0.2189(4) 0.0295(8) Uani 1 1 d . . . . .
N8 N 0.3180(4) 0.6167(3) -0.1285(4) 0.0279(8) Uani 1 1 d . . . . .
N9 N 0.3236(4) 0.5602(3) 0.0440(4) 0.0288(8) Uani 1 1 d . . . . .
C1 C 0.5570(4) 0.8956(4) -0.0615(5) 0.0280(9) Uani 1 1 d . . . . .
H1 H 0.5733 0.9098 -0.1178 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6406(5) 0.9376(4) 0.0649(5) 0.0300(9) Uani 1 1 d . . . . .
H2 H 0.7243 0.9858 0.1127 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5740(4) 0.8931(4) 0.1068(4) 0.0271(9) Uani 1 1 d . . . . .
C4 C 0.6129(4) 0.8894(4) 0.2248(4) 0.0280(9) Uani 1 1 d . . . . .
C5 C 0.7306(5) 0.9542(5) 0.3316(5) 0.0365(11) Uani 1 1 d . . . . .
H5 H 0.7859 1.0076 0.3326 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7647(5) 0.9383(5) 0.4365(5) 0.0411(13) Uani 1 1 d . . . . .
H6 H 0.8438 0.9816 0.5105 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6843(5) 0.8605(5) 0.4327(5) 0.0374(12) Uani 1 1 d . . . . .
H7 H 0.7074 0.8473 0.5028 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5677(5) 0.8009(4) 0.3237(4) 0.0304(10) Uani 1 1 d . . . . .
H8 H 0.5109 0.7480 0.3218 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1258(5) 0.7957(4) -0.3211(4) 0.0317(10) Uani 1 1 d . . . . .
H9 H 0.1257 0.7918 -0.3926 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0357(5) 0.8221(5) -0.2914(5) 0.0325(10) Uani 1 1 d . . . . .
H10 H -0.0375 0.8398 -0.3368 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0762(4) 0.8168(4) -0.1797(4) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.0194(4) 0.8335(4) -0.1030(4) 0.0266(8) Uani 1 1 d . . . . .
C13 C -0.0907(5) 0.8651(5) -0.1325(5) 0.0343(10) Uani 1 1 d . . . . .
H13 H -0.1309 0.8769 -0.2039 0.041 Uiso 1 1 calc R U . . .
C14 C -0.1412(5) 0.8791(5) -0.0577(5) 0.0391(12) Uani 1 1 d . . . . .
H14 H -0.2167 0.9000 -0.0771 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0795(5) 0.8621(5) 0.0457(5) 0.0353(11) Uani 1 1 d . . . . .
H15 H -0.1110 0.8722 0.0998 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0291(5) 0.8301(5) 0.0690(5) 0.0320(10) Uani 1 1 d . . . . .
H16 H 0.0702 0.8175 0.1398 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3434(5) 0.5382(4) -0.2883(5) 0.0344(11) Uani 1 1 d . . . . .
H17 H 0.3515 0.5269 -0.3578 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3465(5) 0.4639(4) -0.2419(5) 0.0355(11) Uani 1 1 d . . . . .
H18 H 0.3566 0.3917 -0.2719 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3313(4) 0.5173(4) -0.1403(4) 0.0293(9) Uani 1 1 d . . . . .
C20 C 0.3332(4) 0.4837(4) -0.0484(5) 0.0293(9) Uani 1 1 d . . . . .
C21 C 0.3453(5) 0.3804(4) -0.0547(5) 0.0351(11) Uani 1 1 d . . . . .
H21 H 0.3553 0.3297 -0.1185 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3426(5) 0.3519(4) 0.0321(6) 0.0400(12) Uani 1 1 d . . . . .
H22 H 0.3504 0.2815 0.0288 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3281(5) 0.4282(5) 0.1244(6) 0.0366(11) Uani 1 1 d . . . . .
H23 H 0.3240 0.4105 0.1844 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3199(5) 0.5308(4) 0.1269(5) 0.0336(10) Uani 1 1 d . . . . .
H24 H 0.3112 0.5831 0.1908 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4525(4) 0.9164(4) 0.5159(4) 0.0277(9) Uani 1 1 d . . . . .
H25 H 0.4186 0.8585 0.5267 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3904(4) 0.9140(4) 0.3990(4) 0.0271(9) Uani 1 1 d . . . . .
C27 C 0.4377(4) 0.9996(4) 0.3827(4) 0.0255(8) Uani 1 1 d . . . . .
C28 C 0.2765(4) 0.8138(5) 0.3002(5) 0.0324(10) Uani 1 1 d D . . . .
C29 C 0.3782(4) 1.0162(4) 0.2666(4) 0.0278(9) Uani 1 1 d . . . . .
C30 C 0.0074(10) 0.5524(7) -0.0929(9) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.0395 0.5828 -0.0037 0.098 Uiso 1 1 calc R U . . .
H30B H -0.0112 0.4711 -0.1297 0.098 Uiso 1 1 calc R U . . .
H30C H -0.0698 0.5721 -0.1326 0.098 Uiso 1 1 calc R U . . .
B1 B 0.3347(5) 0.7458(5) -0.2189(5) 0.0283(10) Uani 1 1 d . . . . .
H1A H 0.3462 0.7444 -0.2878 0.034 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
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'
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 O3 76.88(12) . .
O1 Tb1 O5 90.68(13) . .
O3 Tb1 O5 137.33(12) . .
O1 Tb1 N5 138.98(13) . .
O3 Tb1 N5 88.06(12) . .
O5 Tb1 N5 74.93(13) . .
O1 Tb1 N2 136.94(12) . .
O3 Tb1 N2 77.25(13) . .
O5 Tb1 N2 130.99(13) . .
N5 Tb1 N2 73.17(13) . .
O1 Tb1 N8 138.15(13) . .
O3 Tb1 N8 141.00(13) . .
O5 Tb1 N8 71.12(13) . .
N5 Tb1 N8 73.48(13) . .
N2 Tb1 N8 64.72(13) . .
O1 Tb1 N9 75.73(12) . .
O3 Tb1 N9 142.29(12) . .
O5 Tb1 N9 68.30(12) . .
N5 Tb1 N9 129.41(12) . .
N2 Tb1 N9 106.73(13) . .
N8 Tb1 N9 62.62(13) . .
O1 Tb1 N6 76.84(12) . .
O3 Tb1 N6 70.12(12) . .
O5 Tb1 N6 67.32(13) . .
N5 Tb1 N6 62.14(13) . .
N2 Tb1 N6 124.34(13) . .
N8 Tb1 N6 124.93(12) . .
N9 Tb1 N6 126.73(13) . .
O1 Tb1 N3 78.29(12) . .
O3 Tb1 N3 72.30(12) . .
O5 Tb1 N3 145.36(13) . .
N5 Tb1 N3 133.10(13) . .
N2 Tb1 N3 61.28(13) . .
N8 Tb1 N3 95.45(12) . .
N9 Tb1 N3 77.14(12) . .
N6 Tb1 N3 138.58(11) . .
C28 O1 Tb1 148.4(3) . .
C29 O3 Tb1 149.8(3) . .
C30 O5 Tb1 129.4(4) . .
C30 O5 H5A 116.3 . .
Tb1 O5 H5A 111.2 . .
C30 O5 H5B 106.9 . .
Tb1 O5 H5B 104.1 . .
C31 O6 H6A 100.9 . .
O6 C31 H31A 109.5 . .
O6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C31B O6B H6B 111.0 . .
O6B C31B H31D 109.5 . .
O6B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
O6B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C32 O7 H7C 109.5 . .
O7 C32 H32A 109.5 . .
O7 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O7 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C32B O7B H7B 109.5 . .
O7B C32B H32D 109.5 . .
O7B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
O7B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C33B O8B H8B 108.7 . .
O8B C33B H33D 109.5 . .
O8B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
O8B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
H9A O9 H9B 104.3 . .
C33 O8 H8A 109.2 . .
O8 C33 H33A 109.5 . .
O8 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O8 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C1 N1 N2 110.3(4) . .
C1 N1 B1 130.5(4) . .
N2 N1 B1 118.0(4) . .
C3 N2 N1 106.6(4) . .
C3 N2 Tb1 124.1(3) . .
N1 N2 Tb1 129.0(3) . .
C8 N3 C4 118.0(4) . .
C8 N3 Tb1 123.5(3) . .
C4 N3 Tb1 116.0(3) . .
C9 N4 N5 109.7(4) . .
C9 N4 B1 129.6(4) . .
N5 N4 B1 120.7(4) . .
C11 N5 N4 105.9(4) . .
C11 N5 Tb1 126.0(3) . .
N4 N5 Tb1 128.0(3) . .
C16 N6 C12 117.0(4) . .
C16 N6 Tb1 124.9(3) . .
C12 N6 Tb1 118.1(3) . .
C17 N7 N8 109.3(4) . .
C17 N7 B1 130.1(4) . .
N8 N7 B1 120.0(4) . .
C19 N8 N7 107.2(4) . .
C19 N8 Tb1 124.3(3) . .
N7 N8 Tb1 128.5(3) . .
C24 N9 C20 117.5(4) . .
C24 N9 Tb1 123.5(3) . .
C20 N9 Tb1 118.6(3) . .
N1 C1 C2 108.2(4) . .
N1 C1 H1 125.9 . .
C2 C1 H1 125.9 . .
C1 C2 C3 104.6(4) . .
C1 C2 H2 127.7 . .
C3 C2 H2 127.7 . .
N2 C3 C2 110.3(4) . .
N2 C3 C4 116.4(4) . .
C2 C3 C4 132.6(4) . .
N3 C4 C5 122.2(5) . .
N3 C4 C3 115.7(4) . .
C5 C4 C3 121.9(5) . .
C6 C5 C4 118.2(5) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C7 C6 C5 120.0(5) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 118.4(5) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
N3 C8 C7 123.2(5) . .
N3 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
N4 C9 C10 108.5(4) . .
N4 C9 H9 125.7 . .
C10 C9 H9 125.7 . .
C9 C10 C11 104.6(4) . .
C9 C10 H10 127.7 . .
C11 C10 H10 127.7 . .
N5 C11 C10 111.4(4) . .
N5 C11 C12 117.8(4) . .
C10 C11 C12 130.8(4) . .
N6 C12 C13 122.2(4) . .
N6 C12 C11 115.9(4) . .
C13 C12 C11 121.9(4) . .
C14 C13 C12 119.8(5) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C15 C14 C13 118.4(5) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 C15 C16 118.7(5) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
N6 C16 C15 123.9(5) . .
N6 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
N7 C17 C18 108.6(5) . .
N7 C17 H17 125.7 . .
C18 C17 H17 125.7 . .
C17 C18 C19 104.9(4) . .
C17 C18 H18 127.6 . .
C19 C18 H18 127.6 . .
N8 C19 C18 110.0(5) . .
N8 C19 C20 118.5(4) . .
C18 C19 C20 131.5(5) . .
N9 C20 C21 122.0(5) . .
N9 C20 C19 115.8(4) . .
C21 C20 C19 122.2(5) . .
C22 C21 C20 119.7(5) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 118.7(5) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 C22 118.5(5) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
N9 C24 C23 123.5(5) . .
N9 C24 H24 118.2 . .
C23 C24 H24 118.2 . .
C27 C25 C26 122.7(5) 2_676 .
C27 C25 H25 118.6 2_676 .
C26 C25 H25 118.6 . .
C27 C26 C25 119.1(4) . .
C27 C26 C28 126.1(4) . .
C25 C26 C28 114.7(5) . .
C26 C27 C25 118.1(4) . 2_676
C26 C27 C29 126.8(4) . .
C25 C27 C29 115.0(4) 2_676 .
O2 C28 O1 125.9(14) . .
O2B C28 O1 119.0(11) . .
O2 C28 C26 114.0(14) . .
O2B C28 C26 119.8(11) . .
O1 C28 C26 119.3(4) . .
O4 C29 O3 123.0(4) . .
O4 C29 C27 116.6(4) . .
O3 C29 C27 120.4(4) . .
O5 C30 H30A 109.5 . .
O5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N4 B1 N1 108.9(4) . .
N4 B1 N7 109.1(4) . .
N1 B1 N7 106.4(4) . .
N4 B1 H1A 110.8 . .
N1 B1 H1A 110.8 . .
N7 B1 H1A 110.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.274(3) .
Tb1 O3 2.284(3) .
Tb1 O5 2.431(4) .
Tb1 N5 2.475(4) .
Tb1 N2 2.497(4) .
Tb1 N8 2.504(4) .
Tb1 N9 2.667(4) .
Tb1 N6 2.695(4) .
Tb1 N3 2.696(4) .
O1 C28 1.266(6) .
O2 C28 1.257(12) .
O2B C28 1.262(11) .
O3 C29 1.255(5) .
O4 C29 1.244(6) .
O5 C30 1.375(8) .
O5 H5A 0.8423 .
O5 H5B 0.8421 .
O6 C31 1.391(15) .
O6 H6A 0.8412 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O6B C31B 1.396(16) .
O6B H6B 0.8414 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
O7 C32 1.395(14) .
O7 H7C 0.8400 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O7B C32B 1.380(16) .
O7B H7B 0.8400 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
O8B C33B 1.377(15) .
O8B H8B 0.8400 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
O9 H9A 0.8497 .
O9 H9B 0.8743 .
O8 C33 1.375(16) .
O8 H8A 0.8400 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N1 C1 1.344(6) .
N1 N2 1.360(6) .
N1 B1 1.550(6) .
N2 C3 1.336(6) .
N3 C8 1.342(6) .
N3 C4 1.347(7) .
N4 C9 1.349(6) .
N4 N5 1.378(6) .
N4 B1 1.538(7) .
N5 C11 1.329(6) .
N6 C16 1.343(6) .
N6 C12 1.352(6) .
N7 C17 1.351(6) .
N7 N8 1.354(6) .
N7 B1 1.553(7) .
N8 C19 1.324(6) .
N9 C24 1.341(7) .
N9 C20 1.356(6) .
C1 C2 1.386(7) .
C1 H1 0.9500 .
C2 C3 1.404(7) .
C2 H2 0.9500 .
C3 C4 1.469(7) .
C4 C5 1.398(7) .
C5 C6 1.394(8) .
C5 H5 0.9500 .
C6 C7 1.365(9) .
C6 H6 0.9500 .
C7 C8 1.393(7) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.380(7) .
C9 H9 0.9500 .
C10 C11 1.396(7) .
C10 H10 0.9500 .
C11 C12 1.464(7) .
C12 C13 1.390(6) .
C13 C14 1.381(8) .
C13 H13 0.9500 .
C14 C15 1.379(7) .
C14 H14 0.9500 .
C15 C16 1.384(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.363(8) .
C17 H17 0.9500 .
C18 C19 1.403(7) .
C18 H18 0.9500 .
C19 C20 1.468(8) .
C20 C21 1.390(7) .
C21 C22 1.380(9) .
C21 H21 0.9500 .
C22 C23 1.390(8) .
C22 H22 0.9500 .
C23 C24 1.387(7) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C27 1.398(7) 2_676
C25 C26 1.401(6) .
C25 H25 0.9500 .
C26 C27 1.391(7) .
C26 C28 1.511(7) .
C27 C25 1.398(7) 2_676
C27 C29 1.520(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
B1 H1A 1.0000 .
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_4
C1 N1 N2 C3 -1.8(5) . .
B1 N1 N2 C3 167.1(4) . .
C1 N1 N2 Tb1 171.8(3) . .
B1 N1 N2 Tb1 -19.3(6) . .
C9 N4 N5 C11 -1.5(5) . .
B1 N4 N5 C11 178.7(4) . .
C9 N4 N5 Tb1 174.6(3) . .
B1 N4 N5 Tb1 -5.2(6) . .
C17 N7 N8 C19 1.1(5) . .
B1 N7 N8 C19 -171.1(4) . .
C17 N7 N8 Tb1 179.3(3) . .
B1 N7 N8 Tb1 7.1(6) . .
N2 N1 C1 C2 0.9(5) . .
B1 N1 C1 C2 -166.1(5) . .
N1 C1 C2 C3 0.2(5) . .
N1 N2 C3 C2 1.9(5) . .
Tb1 N2 C3 C2 -172.1(3) . .
N1 N2 C3 C4 -169.9(4) . .
Tb1 N2 C3 C4 16.1(5) . .
C1 C2 C3 N2 -1.4(5) . .
C1 C2 C3 C4 168.6(5) . .
C8 N3 C4 C5 -1.7(7) . .
Tb1 N3 C4 C5 160.8(4) . .
C8 N3 C4 C3 174.1(4) . .
Tb1 N3 C4 C3 -23.3(5) . .
N2 C3 C4 N3 6.7(6) . .
C2 C3 C4 N3 -162.8(5) . .
N2 C3 C4 C5 -177.4(4) . .
C2 C3 C4 C5 13.0(8) . .
N3 C4 C5 C6 1.3(7) . .
C3 C4 C5 C6 -174.3(5) . .
C4 C5 C6 C7 0.6(8) . .
C5 C6 C7 C8 -1.9(8) . .
C4 N3 C8 C7 0.3(7) . .
Tb1 N3 C8 C7 -160.8(4) . .
C6 C7 C8 N3 1.5(7) . .
N5 N4 C9 C10 1.1(6) . .
B1 N4 C9 C10 -179.2(5) . .
N4 C9 C10 C11 -0.2(6) . .
N4 N5 C11 C10 1.4(5) . .
Tb1 N5 C11 C10 -174.8(3) . .
N4 N5 C11 C12 179.3(4) . .
Tb1 N5 C11 C12 3.1(6) . .
C9 C10 C11 N5 -0.8(6) . .
C9 C10 C11 C12 -178.4(5) . .
C16 N6 C12 C13 -0.3(7) . .
Tb1 N6 C12 C13 178.7(4) . .
C16 N6 C12 C11 -179.8(4) . .
Tb1 N6 C12 C11 -0.7(5) . .
N5 C11 C12 N6 -1.3(6) . .
C10 C11 C12 N6 176.1(5) . .
N5 C11 C12 C13 179.2(5) . .
C10 C11 C12 C13 -3.4(8) . .
N6 C12 C13 C14 0.1(8) . .
C11 C12 C13 C14 179.6(5) . .
C12 C13 C14 C15 0.6(9) . .
C13 C14 C15 C16 -1.0(9) . .
C12 N6 C16 C15 -0.2(8) . .
Tb1 N6 C16 C15 -179.2(4) . .
C14 C15 C16 N6 0.9(9) . .
N8 N7 C17 C18 -0.5(6) . .
B1 N7 C17 C18 170.6(5) . .
N7 C17 C18 C19 -0.3(6) . .
N7 N8 C19 C18 -1.3(5) . .
Tb1 N8 C19 C18 -179.6(3) . .
N7 N8 C19 C20 176.4(4) . .
Tb1 N8 C19 C20 -1.9(6) . .
C17 C18 C19 N8 1.0(6) . .
C17 C18 C19 C20 -176.3(5) . .
C24 N9 C20 C21 -3.2(7) . .
Tb1 N9 C20 C21 -176.9(3) . .
C24 N9 C20 C19 177.4(4) . .
Tb1 N9 C20 C19 3.7(5) . .
N8 C19 C20 N9 -1.4(6) . .
C18 C19 C20 N9 175.7(5) . .
N8 C19 C20 C21 179.2(4) . .
C18 C19 C20 C21 -3.7(8) . .
N9 C20 C21 C22 2.6(7) . .
C19 C20 C21 C22 -178.0(5) . .
C20 C21 C22 C23 -0.2(8) . .
C21 C22 C23 C24 -1.4(8) . .
C20 N9 C24 C23 1.5(7) . .
Tb1 N9 C24 C23 174.8(4) . .
C22 C23 C24 N9 0.8(8) . .
C27 C25 C26 C27 -1.3(7) 2_676 .
C27 C25 C26 C28 177.6(4) 2_676 .
C25 C26 C27 C25 1.3(7) . 2_676
C28 C26 C27 C25 -177.6(4) . 2_676
C25 C26 C27 C29 -174.9(4) . .
C28 C26 C27 C29 6.3(7) . .
Tb1 O1 C28 O2 125.8(11) . .
Tb1 O1 C28 O2B 152.5(8) . .
Tb1 O1 C28 C26 -43.3(8) . .
C27 C26 C28 O2 -119.7(10) . .
C25 C26 C28 O2 61.5(10) . .
C27 C26 C28 O2B -145.2(8) . .
C25 C26 C28 O2B 36.0(9) . .
C27 C26 C28 O1 50.7(7) . .
C25 C26 C28 O1 -128.1(5) . .
Tb1 O3 C29 O4 -163.9(5) . .
Tb1 O3 C29 C27 18.7(9) . .
C26 C27 C29 O4 131.9(5) . .
C25 C27 C29 O4 -44.3(6) 2_676 .
C26 C27 C29 O3 -50.5(7) . .
C25 C27 C29 O3 133.3(5) 2_676 .
C9 N4 B1 N1 125.1(5) . .
N5 N4 B1 N1 -55.1(6) . .
C9 N4 B1 N7 -119.2(5) . .
N5 N4 B1 N7 60.6(5) . .
C1 N1 B1 N4 -125.6(5) . .
N2 N1 B1 N4 68.2(5) . .
C1 N1 B1 N7 117.0(5) . .
N2 N1 B1 N7 -49.2(5) . .
C17 N7 B1 N4 128.3(5) . .
N8 N7 B1 N4 -61.3(5) . .
C17 N7 B1 N1 -114.4(5) . .
N8 N7 B1 N1 55.9(5) . .
