#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014675.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_7014675
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Yanagi, Katsuya'
'Kaziki, Toru'
'Kitazawa, Takafumi'
'Hasegawa, Miki'
_publ_section_title
;
 Luminescence tuning of imidazole-based lanthanide(iii) complexes [Ln =
 Sm, Eu, Gd, Tb, Dy].
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2249
_journal_page_last               2256
_journal_paper_doi               10.1039/c0dt01046d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C19 H28 N13 O10 Tb'
_chemical_formula_weight         757.46
_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
_cell_angle_alpha                101.836(5)
_cell_angle_beta                 108.106(4)
_cell_angle_gamma                104.166(5)
_cell_formula_units_Z            4
_cell_length_a                   11.172(3)
_cell_length_b                   16.142(5)
_cell_length_c                   17.528(5)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.54
_cell_volume                     2774.2(14)
_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      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14266
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  0.6492
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.694
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         9779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0157P)²+59.6627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                7093
_reflns_number_total             9779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01046D.TXT
_cod_data_source_block           9_TbH3L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2774.1(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014675
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7137(14) 0.1874(9) 0.1100(8) 0.034(3) Uani 1 1 d . . .
H19A H 0.6665 0.1242 0.1031 0.041 Uiso 1 1 calc R . .
H19B H 0.7254 0.1898 0.0567 0.041 Uiso 1 1 calc R . .
C2 C 0.6298(13) 0.2445(8) 0.1272(8) 0.030(3) Uani 1 1 d . . .
H20A H 0.5425 0.2235 0.0795 0.036 Uiso 1 1 calc R . .
H20B H 0.6137 0.2403 0.1789 0.036 Uiso 1 1 calc R . .
C3 C 0.6511(12) 0.3804(8) 0.0913(7) 0.020(3) Uani 1 1 d . . .
H21 H 0.5613 0.3535 0.0522 0.024 Uiso 1 1 calc R . .
C4 C 0.7254(12) 0.4680(8) 0.0977(7) 0.021(3) Uani 1 1 d . . .
C5 C 0.6949(12) 0.5279(8) 0.0562(7) 0.025(3) Uani 1 1 d . . .
H23 H 0.6122 0.5195 0.0133 0.030 Uiso 1 1 calc R . .
C6 C 0.9024(13) 0.5843(9) 0.1461(8) 0.027(3) Uani 1 1 d . . .
H24 H 0.9909 0.6247 0.1768 0.033 Uiso 1 1 calc R . .
C7 C 0.9420(14) 0.1840(9) 0.1485(9) 0.034(3) Uani 1 1 d . . .
H25A H 0.9113 0.1177 0.1331 0.041 Uiso 1 1 calc R . .
H25B H 0.9420 0.2006 0.0971 0.041 Uiso 1 1 calc R . .
C8 C 1.0807(15) 0.2205(10) 0.2128(9) 0.041(4) Uani 1 1 d . . .
H26A H 1.1437 0.2099 0.1859 0.050 Uiso 1 1 calc R . .
H26B H 1.0879 0.1895 0.2565 0.050 Uiso 1 1 calc R . .
C9 C 1.2380(15) 0.3615(10) 0.3063(8) 0.037(3) Uani 1 1 d . . .
H27 H 1.3047 0.3336 0.3139 0.045 Uiso 1 1 calc R . .
C10 C 1.2670(13) 0.4531(10) 0.3535(8) 0.029(3) Uani 1 1 d . . .
C11 C 1.3862(15) 0.5133(11) 0.4144(9) 0.044(4) Uani 1 1 d . . .
H29 H 1.4715 0.5060 0.4314 0.052 Uiso 1 1 calc R . .
C12 C 1.2220(13) 0.5700(9) 0.4035(7) 0.033(3) Uani 1 1 d . . .
H30 H 1.1767 0.6111 0.4140 0.039 Uiso 1 1 calc R . .
C13 C 0.8303(14) 0.1846(9) 0.2494(8) 0.032(3) Uani 1 1 d . . .
H31A H 0.8528 0.1286 0.2451 0.038 Uiso 1 1 calc R . .
H31B H 0.7357 0.1696 0.2431 0.038 Uiso 1 1 calc R . .
C14 C 0.9180(14) 0.2514(8) 0.3374(7) 0.028(3) Uani 1 1 d . . .
H32A H 0.8880 0.2317 0.3803 0.033 Uiso 1 1 calc R . .
H32B H 1.0121 0.2541 0.3514 0.033 Uiso 1 1 calc R . .
C15 C 0.8661(13) 0.3796(8) 0.3906(7) 0.026(3) Uani 1 1 d . . .
H33 H 0.8451 0.3538 0.4308 0.032 Uiso 1 1 calc R . .
C16 C 0.8537(12) 0.4651(8) 0.3863(7) 0.021(3) Uani 1 1 d . . .
C17 C 0.8213(13) 0.5278(8) 0.4361(8) 0.030(3) Uani 1 1 d . . .
H35 H 0.8010 0.5243 0.4844 0.036 Uiso 1 1 calc R . .
C18 C 0.8593(11) 0.5746(8) 0.3347(7) 0.020(3) Uani 1 1 d . . .
H36 H 0.8686 0.6118 0.2998 0.024 Uiso 1 1 calc R . .
C19 C 0.6836(11) 0.3469(8) 0.8761(7) 0.023(3) Uani 1 1 d . . .
H7A H 0.6690 0.3401 0.9277 0.027 Uiso 1 1 calc R . .
H7B H 0.7138 0.4117 0.8822 0.027 Uiso 1 1 calc R . .
C20 C 0.7901(12) 0.3078(9) 0.8664(8) 0.030(3) Uani 1 1 d . . .
H8A H 0.8057 0.3143 0.8151 0.036 Uiso 1 1 calc R . .
H8B H 0.8750 0.3393 0.9158 0.036 Uiso 1 1 calc R . .
C21 C 0.8185(12) 0.1777(9) 0.9021(8) 0.027(2) Uani 1 1 d . . .
H9 H 0.9095 0.2116 0.9356 0.033 Uiso 1 1 calc R . .
C22 C 0.7622(13) 0.0834(9) 0.8976(8) 0.029(3) Uani 1 1 d . . .
C23 C 0.8154(16) 0.0254(12) 0.9307(9) 0.043(4) Uani 1 1 d . . .
H11 H 0.9065 0.0376 0.9643 0.051 Uiso 1 1 calc R . .
C24 C 0.6075(16) -0.0381(10) 0.8649(9) 0.040(4) Uani 1 1 d . . .
H12 H 0.5217 -0.0827 0.8425 0.048 Uiso 1 1 calc R . .
C25 C 0.4438(12) 0.3179(8) 0.8248(7) 0.023(3) Uani 1 1 d . . .
H1A H 0.4557 0.3827 0.8369 0.028 Uiso 1 1 calc R . .
H1B H 0.4468 0.3015 0.8766 0.028 Uiso 1 1 calc R . .
C26 C 0.3091(12) 0.2645(8) 0.7546(8) 0.028(3) Uani 1 1 d . . .
H2A H 0.2370 0.2658 0.7759 0.033 Uiso 1 1 calc R . .
H2B H 0.2958 0.2914 0.7079 0.033 Uiso 1 1 calc R . .
C27 C 0.1960(12) 0.1148(9) 0.6639(8) 0.027(2) Uani 1 1 d . . .
H3 H 0.1179 0.1306 0.6441 0.033 Uiso 1 1 calc R . .
C28 C 0.1983(12) 0.0273(8) 0.6285(7) 0.019(3) Uani 1 1 d . . .
C29 C 0.0971(13) -0.0459(8) 0.5651(8) 0.031(3) Uani 1 1 d . . .
H5 H 0.0066 -0.0510 0.5374 0.037 Uiso 1 1 calc R . .
C30 C 0.2862(14) -0.0750(8) 0.6025(7) 0.029(3) Uani 1 1 d . . .
H6 H 0.3472 -0.1071 0.6035 0.035 Uiso 1 1 calc R . .
C31 C 0.5632(12) 0.3327(8) 0.7282(7) 0.025(3) Uani 1 1 d . . .
H13A H 0.6583 0.3594 0.7375 0.030 Uiso 1 1 calc R . .
H13B H 0.5223 0.3806 0.7260 0.030 Uiso 1 1 calc R . .
C32 C 0.4938(12) 0.2590(8) 0.6438(7) 0.024(3) Uani 1 1 d . . .
H14A H 0.3958 0.2431 0.6260 0.029 Uiso 1 1 calc R . .
H14B H 0.5199 0.2800 0.6002 0.029 Uiso 1 1 calc R . .
C33 C 0.5830(11) 0.1455(8) 0.6032(7) 0.024(3) Uani 1 1 d . . .
H15 H 0.5925 0.1679 0.5585 0.028 Uiso 1 1 calc R . .
C34 C 0.6232(11) 0.0698(8) 0.6182(7) 0.021(3) Uani 1 1 d . . .
C35 C 0.6755(13) 0.0167(9) 0.5769(8) 0.030(3) Uani 1 1 d . . .
H17 H 0.6941 0.0212 0.5284 0.036 Uiso 1 1 calc R . .
C36 C 0.6551(13) -0.0269(9) 0.6829(8) 0.031(3) Uani 1 1 d . . .
H18A H 0.6581 -0.0607 0.7216 0.037 Uiso 1 1 calc R . .
C37 C 0.4852(15) 0.4339(10) 0.2109(8) 0.039(4) Uani 1 1 d . . .
H37A H 0.5789 0.4727 0.2362 0.059 Uiso 1 1 calc R . .
H37B H 0.4804 0.3713 0.2040 0.059 Uiso 1 1 calc R . .
H37C H 0.4390 0.4509 0.2477 0.059 Uiso 1 1 calc R . .
C38 C 0.9580(18) 0.8924(13) 0.1831(11) 0.070(6) Uani 1 1 d . . .
H38A H 0.8815 0.8983 0.1971 0.104 Uiso 1 1 calc R . .
H38B H 0.9473 0.9017 0.1282 0.104 Uiso 1 1 calc R . .
H38C H 1.0402 0.9372 0.2264 0.104 Uiso 1 1 calc R . .
N1 N 0.8453(11) 0.2183(7) 0.1787(6) 0.028(2) Uani 1 1 d . . .
N2 N 0.7037(9) 0.3371(6) 0.1377(6) 0.018(2) Uani 1 1 d . . .
N3 N 0.8571(10) 0.5050(7) 0.1536(6) 0.026(2) Uani 1 1 d . . .
N4 N 0.8051(10) 0.6010(7) 0.0881(6) 0.024(2) Uani 1 1 d . . .
H15A H 0.8130 0.6507 0.0740 0.029 Uiso 1 1 calc R . .
N5 N 1.1156(13) 0.3187(8) 0.2525(8) 0.040(3) Uani 1 1 d . . .
N6 N 1.1650(10) 0.4898(7) 0.3467(6) 0.026(2) Uani 1 1 d . . .
N7 N 1.3528(12) 0.5856(9) 0.4441(7) 0.042(3) Uani 1 1 d . . .
H18 H 1.4086 0.6351 0.4841 0.051 Uiso 1 1 calc R . .
N8 N 0.9070(11) 0.3391(7) 0.3374(6) 0.028(3) Uani 1 1 d . . .
N9 N 0.8787(10) 0.4961(7) 0.3235(6) 0.020(2) Uani 1 1 d . . .
N10 N 0.8252(10) 0.5950(7) 0.4006(6) 0.025(2) Uani 1 1 d . . .
H39 H 0.8080 0.6442 0.4184 0.030 Uiso 1 1 calc R . .
N11 N 1.0457(10) 0.4233(7) 0.0966(6) 0.027(2) Uani 1 1 d . . .
N12 N 0.5551(9) 0.3002(6) 0.8010(6) 0.021(2) Uani 1 1 d . . .
N13 N 0.7416(10) 0.2118(7) 0.8600(6) 0.025(2) Uani 1 1 d . . .
N14 N 0.6254(10) 0.0410(7) 0.8553(6) 0.028(3) Uani 1 1 d . . .
N15 N 0.7155(13) -0.0524(10) 0.9074(8) 0.044(3) Uani 1 1 d . . .
H7 H 0.7216 -0.1023 0.9183 0.052 Uiso 1 1 calc R . .
N16 N 0.3044(9) 0.1718(7) 0.7240(6) 0.021(2) Uani 1 1 d . . .
N17 N 0.3161(10) 0.0070(6) 0.6499(6) 0.019(2) Uani 1 1 d . . .
N18 N 0.1556(11) -0.1069(7) 0.5521(6) 0.032(3) Uani 1 1 d . . .
H4 H 0.1146 -0.1609 0.5155 0.039 Uiso 1 1 calc R . .
N19 N 0.5334(9) 0.1813(6) 0.6537(5) 0.016(2) Uani 1 1 d . . .
N20 N 0.6111(10) 0.0414(7) 0.6859(6) 0.022(2) Uani 1 1 d . . .
N21 N 0.6956(10) -0.0433(7) 0.6182(6) 0.029(3) Uani 1 1 d . . .
H10 H 0.7292 -0.0857 0.6053 0.035 Uiso 1 1 calc R . .
N22 N 0.4086(11) 0.0948(7) 0.8993(6) 0.031(3) Uani 1 1 d . . .
N23 N 0.4532(11) 0.7432(8) 0.6326(8) 0.038(2) Uani 1 1 d . . .
N24 N 0.7963(12) 0.7726(8) 0.9626(7) 0.038(2) Uani 1 1 d . . .
N25 N 0.7922(12) 0.7659(10) 0.5291(7) 0.045(3) Uani 1 1 d . . .
N26 N 0.1018(11) 0.7511(9) 0.3670(10) 0.051(4) Uani 1 1 d . . .
O1 O 1.1126(8) 0.4706(6) 0.1730(5) 0.025(2) Uani 1 1 d . . .
O2 O 0.9433(8) 0.3565(6) 0.0827(5) 0.026(2) Uani 1 1 d . . .
O3 O 1.0754(8) 0.4413(6) 0.0390(5) 0.034(2) Uani 1 1 d . . .
O4 O 0.3526(8) 0.0399(5) 0.8244(5) 0.026(2) Uani 1 1 d . . .
O5 O 0.4944(8) 0.1687(6) 0.9105(5) 0.026(2) Uani 1 1 d . . .
O6 O 0.3800(12) 0.0748(7) 0.9565(6) 0.063(4) Uani 1 1 d . . .
O7 O 0.4323(12) 0.7618(7) 0.5644(6) 0.062(4) Uani 1 1 d . . .
O8 O 0.4517(14) 0.7983(8) 0.6925(8) 0.071(4) Uani 1 1 d . . .
O9 O 0.4680(11) 0.6715(7) 0.6373(7) 0.054(3) Uani 1 1 d . . .
O10 O 0.8829(14) 0.8430(8) 0.9744(12) 0.104(4) Uani 1 1 d . . .
O11 O 0.6897(14) 0.7709(8) 0.9250(12) 0.104(4) Uani 1 1 d . . .
O12 O 0.8222(10) 0.7042(7) 0.9699(7) 0.055(3) Uani 1 1 d . . .
O13 O 0.8311(9) 0.7729(6) 0.4706(6) 0.036(2) Uani 1 1 d . . .
O14 O 0.7274(13) 0.6898(8) 0.5283(7) 0.058(3) Uani 1 1 d . . .
O15 O 0.8198(11) 0.8346(9) 0.5881(8) 0.079(5) Uani 1 1 d . . .
O16 O 0.1229(11) 0.7372(7) 0.4368(7) 0.054(3) Uani 1 1 d . . .
O17 O 0.0412(12) 0.8036(9) 0.3514(7) 0.067(4) Uani 1 1 d . . .
O18 O 0.1397(10) 0.7126(7) 0.3145(6) 0.053(3) Uani 1 1 d . . .
O19 O 0.4230(10) 0.4441(6) 0.1306(6) 0.039(2) Uani 1 1 d . . .
H19 H 0.4150 0.3996 0.0924 0.059 Uiso 1 1 calc R . .
O20 O 0.9650(11) 0.8049(8) 0.1797(8) 0.071(4) Uani 1 1 d . . .
H20 H 0.8968 0.7666 0.1405 0.106 Uiso 1 1 calc R . .
Tb1 Tb 0.94825(6) 0.39908(4) 0.22536(3) 0.01995(17) Uani 1 1 d . . .
Tb2 Tb 0.50742(5) 0.12465(4) 0.77117(3) 0.01636(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.5(10) . . ?
N1 C1 H19A 109.3 . . ?
C2 C1 H19A 109.3 . . ?
N1 C1 H19B 109.3 . . ?
C2 C1 H19B 109.3 . . ?
H19A C1 H19B 108.0 . . ?
N2 C2 C1 107.5(10) . . ?
N2 C2 H20A 110.2 . . ?
C1 C2 H20A 110.2 . . ?
N2 C2 H20B 110.2 . . ?
C1 C2 H20B 110.2 . . ?
H20A C2 H20B 108.5 . . ?
N2 C3 C4 120.7(11) . . ?
N2 C3 H21 119.7 . . ?
C4 C3 H21 119.7 . . ?
C5 C4 N3 108.6(11) . . ?
C5 C4 C3 132.7(12) . . ?
N3 C4 C3 118.7(11) . . ?
N4 C5 C4 106.5(11) . . ?
N4 C5 H23 126.7 . . ?
C4 C5 H23 126.7 . . ?
N3 C6 N4 110.6(11) . . ?
N3 C6 H24 124.7 . . ?
N4 C6 H24 124.7 . . ?
C8 C7 N1 112.9(11) . . ?
C8 C7 H25A 109.0 . . ?
N1 C7 H25A 109.0 . . ?
C8 C7 H25B 109.0 . . ?
N1 C7 H25B 109.0 . . ?
H25A C7 H25B 107.8 . . ?
C7 C8 N5 109.5(11) . . ?
C7 C8 H26A 109.8 . . ?
N5 C8 H26A 109.8 . . ?
C7 C8 H26B 109.8 . . ?
N5 C8 H26B 109.8 . . ?
H26A C8 H26B 108.2 . . ?
N5 C9 C10 116.7(13) . . ?
N5 C9 H27 121.7 . . ?
C10 C9 H27 121.7 . . ?
C11 C10 N6 110.3(13) . . ?
C11 C10 C9 129.0(13) . . ?
N6 C10 C9 120.4(12) . . ?
N7 C11 C10 103.8(13) . . ?
N7 C11 H29 128.1 . . ?
C10 C11 H29 128.1 . . ?
N6 C12 N7 110.7(13) . . ?
N6 C12 H30 124.6 . . ?
N7 C12 H30 124.6 . . ?
N1 C13 C14 114.2(11) . . ?
N1 C13 H31A 108.7 . . ?
C14 C13 H31A 108.7 . . ?
N1 C13 H31B 108.7 . . ?
C14 C13 H31B 108.7 . . ?
H31A C13 H31B 107.6 . . ?
N8 C14 C13 108.5(10) . . ?
N8 C14 H32A 110.0 . . ?
C13 C14 H32A 110.0 . . ?
N8 C14 H32B 110.0 . . ?
C13 C14 H32B 110.0 . . ?
H32A C14 H32B 108.4 . . ?
N8 C15 C16 117.2(11) . . ?
N8 C15 H33 121.4 . . ?
C16 C15 H33 121.4 . . ?
N9 C16 C17 109.7(10) . . ?
N9 C16 C15 118.2(10) . . ?
C17 C16 C15 132.1(12) . . ?
N10 C17 C16 104.7(11) . . ?
N10 C17 H35 127.7 . . ?
C16 C17 H35 127.7 . . ?
N9 C18 N10 111.7(10) . . ?
N9 C18 H36 124.2 . . ?
N10 C18 H36 124.2 . . ?
N12 C19 C20 110.5(9) . . ?
N12 C19 H7A 109.5 . . ?
C20 C19 H7A 109.5 . . ?
N12 C19 H7B 109.5 . . ?
C20 C19 H7B 109.5 . . ?
H7A C19 H7B 108.1 . . ?
N13 C20 C19 107.2(10) . . ?
N13 C20 H8A 110.3 . . ?
C19 C20 H8A 110.3 . . ?
N13 C20 H8B 110.3 . . ?
C19 C20 H8B 110.3 . . ?
H8A C20 H8B 108.5 . . ?
N13 C21 C22 117.6(12) . . ?
N13 C21 H9 121.2 . . ?
C22 C21 H9 121.2 . . ?
C23 C22 N14 108.4(13) . . ?
C23 C22 C21 133.4(14) . . ?
N14 C22 C21 118.1(11) . . ?
N15 C23 C22 107.5(13) . . ?
N15 C23 H11 126.3 . . ?
C22 C23 H11 126.3 . . ?
N14 C24 N15 115.4(15) . . ?
N14 C24 H12 122.3 . . ?
N15 C24 H12 122.3 . . ?
N12 C25 C26 111.1(9) . . ?
N12 C25 H1A 109.4 . . ?
C26 C25 H1A 109.4 . . ?
N12 C25 H1B 109.4 . . ?
C26 C25 H1B 109.4 . . ?
H1A C25 H1B 108.0 . . ?
N16 C26 C25 109.0(10) . . ?
N16 C26 H2A 109.9 . . ?
C25 C26 H2A 109.9 . . ?
N16 C26 H2B 109.9 . . ?
C25 C26 H2B 109.9 . . ?
H2A C26 H2B 108.3 . . ?
N16 C27 C28 117.6(11) . . ?
N16 C27 H3 121.2 . . ?
C28 C27 H3 121.2 . . ?
N17 C28 C29 108.8(11) . . ?
N17 C28 C27 121.5(10) . . ?
C29 C28 C27 129.4(12) . . ?
N18 C29 C28 104.4(11) . . ?
N18 C29 H5 127.8 . . ?
C28 C29 H5 127.8 . . ?
N17 C30 N18 109.6(12) . . ?
N17 C30 H6 125.2 . . ?
N18 C30 H6 125.2 . . ?
N12 C31 C32 113.3(10) . . ?
N12 C31 H13A 108.9 . . ?
C32 C31 H13A 108.9 . . ?
N12 C31 H13B 108.9 . . ?
C32 C31 H13B 108.9 . . ?
H13A C31 H13B 107.7 . . ?
N19 C32 C31 108.2(9) . . ?
N19 C32 H14A 110.1 . . ?
C31 C32 H14A 110.1 . . ?
N19 C32 H14B 110.1 . . ?
C31 C32 H14B 110.1 . . ?
H14A C32 H14B 108.4 . . ?
N19 C33 C34 116.6(11) . . ?
N19 C33 H15 121.7 . . ?
C34 C33 H15 121.7 . . ?
C35 C34 N20 108.9(11) . . ?
C35 C34 C33 131.6(12) . . ?
N20 C34 C33 119.5(11) . . ?
N21 C35 C34 106.8(11) . . ?
N21 C35 H17 126.6 . . ?
C34 C35 H17 126.6 . . ?
N20 C36 N21 111.5(12) . . ?
N20 C36 H18A 124.2 . . ?
N21 C36 H18A 124.2 . . ?
O19 C37 H37A 109.5 . . ?
O19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O20 C38 H38A 109.5 . . ?
O20 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O20 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C13 108.6(10) . . ?
C1 N1 C7 110.3(10) . . ?
C13 N1 C7 110.2(10) . . ?
C1 N1 Tb1 109.6(7) . . ?
C13 N1 Tb1 112.5(7) . . ?
C7 N1 Tb1 105.5(7) . . ?
C3 N2 C2 120.5(10) . . ?
C3 N2 Tb1 119.3(8) . . ?
C2 N2 Tb1 119.0(8) . . ?
C6 N3 C4 106.3(11) . . ?
C6 N3 Tb1 138.2(9) . . ?
C4 N3 Tb1 114.9(8) . . ?
C5 N4 C6 107.9(11) . . ?
C5 N4 H15A 126.1 . . ?
C6 N4 H15A 126.1 . . ?
C9 N5 C8 116.6(12) . . ?
C9 N5 Tb1 120.5(10) . . ?
C8 N5 Tb1 122.9(9) . . ?
C12 N6 C10 105.1(11) . . ?
C12 N6 Tb1 139.4(9) . . ?
C10 N6 Tb1 114.8(8) . . ?
C12 N7 C11 110.0(13) . . ?
C12 N7 H18 125.0 . . ?
C11 N7 H18 125.0 . . ?
C15 N8 C14 119.5(11) . . ?
C15 N8 Tb1 122.4(9) . . ?
C14 N8 Tb1 117.9(7) . . ?
C18 N9 C16 105.0(9) . . ?
C18 N9 Tb1 137.8(8) . . ?
C16 N9 Tb1 117.2(7) . . ?
C18 N10 C17 108.9(10) . . ?
C18 N10 H39 125.5 . . ?
C17 N10 H39 125.5 . . ?
O3 N11 O1 121.9(10) . . ?
O3 N11 O2 121.5(10) . . ?
O1 N11 O2 116.6(9) . . ?
O3 N11 Tb1 170.4(8) . . ?
O1 N11 Tb1 59.0(5) . . ?
O2 N11 Tb1 58.3(5) . . ?
C31 N12 C25 111.3(9) . . ?
C31 N12 C19 110.1(9) . . ?
C25 N12 C19 108.4(9) . . ?
C31 N12 Tb2 114.0(7) . . ?
C25 N12 Tb2 105.3(7) . . ?
C19 N12 Tb2 107.4(7) . . ?
C21 N13 C20 120.0(11) . . ?
C21 N13 Tb2 121.7(9) . . ?
C20 N13 Tb2 118.2(7) . . ?
C24 N14 C22 103.1(11) . . ?
C24 N14 Tb2 140.9(10) . . ?
C22 N14 Tb2 114.9(8) . . ?
C24 N15 C23 105.5(13) . . ?
C24 N15 H7 127.2 . . ?
C23 N15 H7 127.2 . . ?
C27 N16 C26 118.5(10) . . ?
C27 N16 Tb2 119.0(8) . . ?
C26 N16 Tb2 122.1(7) . . ?
C30 N17 C28 106.2(10) . . ?
C30 N17 Tb2 139.2(9) . . ?
C28 N17 Tb2 114.2(7) . . ?
C29 N18 C30 110.9(11) . . ?
C29 N18 H4 124.5 . . ?
C30 N18 H4 124.5 . . ?
C33 N19 C32 119.8(10) . . ?
C33 N19 Tb2 122.5(8) . . ?
C32 N19 Tb2 117.7(7) . . ?
C36 N20 C34 105.2(10) . . ?
C36 N20 Tb2 138.9(8) . . ?
C34 N20 Tb2 115.9(8) . . ?
C35 N21 C36 107.6(11) . . ?
C35 N21 H10 126.2 . . ?
C36 N21 H10 126.2 . . ?
O6 N22 O5 122.7(10) . . ?
O6 N22 O4 120.2(11) . . ?
O5 N22 O4 117.1(10) . . ?
O6 N22 Tb2 170.0(10) . . ?
O5 N22 Tb2 58.7(5) . . ?
O4 N22 Tb2 59.3(6) . . ?
O9 N23 O8 122.1(13) . . ?
O9 N23 O7 120.6(13) . . ?
O8 N23 O7 117.2(13) . . ?
O11 N24 O10 112.9(14) . . ?
O11 N24 O12 122.3(14) . . ?
O10 N24 O12 122.3(12) . . ?
O13 N25 O15 119.2(16) . . ?
O13 N25 O14 119.6(12) . . ?
O15 N25 O14 121.1(15) . . ?
O17 N26 O18 120.8(17) . . ?
O17 N26 O16 117.8(12) . . ?
O18 N26 O16 121.4(15) . . ?
N11 O1 Tb1 94.6(6) . . ?
N11 O2 Tb1 95.0(6) . . ?
N22 O4 Tb2 94.3(6) . . ?
N22 O5 Tb2 95.1(6) . . ?
C37 O19 H19 109.5 . . ?
C38 O20 H20 109.5 . . ?
O2 Tb1 O1 52.8(3) . . ?
O2 Tb1 N8 143.7(3) . . ?
O1 Tb1 N8 147.3(3) . . ?
O2 Tb1 N2 77.4(3) . . ?
O1 Tb1 N2 122.3(3) . . ?
N8 Tb1 N2 90.1(3) . . ?
O2 Tb1 N5 82.9(3) . . ?
O1 Tb1 N5 76.3(3) . . ?
N8 Tb1 N5 79.1(4) . . ?
N2 Tb1 N5 129.2(4) . . ?
O2 Tb1 N6 120.1(3) . . ?
O1 Tb1 N6 70.1(3) . . ?
N8 Tb1 N6 80.3(3) . . ?
N2 Tb1 N6 160.4(3) . . ?
N5 Tb1 N6 66.0(4) . . ?
O2 Tb1 N9 144.3(3) . . ?
O1 Tb1 N9 119.1(3) . . ?
N8 Tb1 N9 64.9(3) . . ?
N2 Tb1 N9 83.6(3) . . ?
N5 Tb1 N9 131.8(3) . . ?
N6 Tb1 N9 76.8(3) . . ?
O2 Tb1 N3 73.5(3) . . ?
O1 Tb1 N3 73.0(3) . . ?
N8 Tb1 N3 131.8(3) . . ?
N2 Tb1 N3 65.6(3) . . ?
N5 Tb1 N3 148.6(3) . . ?
N6 Tb1 N3 108.6(3) . . ?
N9 Tb1 N3 71.2(3) . . ?
O2 Tb1 N1 78.0(3) . . ?
O1 Tb1 N1 120.0(3) . . ?
N8 Tb1 N1 65.8(3) . . ?
N2 Tb1 N1 65.9(3) . . ?
N5 Tb1 N1 64.4(4) . . ?
N6 Tb1 N1 123.6(3) . . ?
N9 Tb1 N1 120.8(3) . . ?
N3 Tb1 N1 127.7(3) . . ?
O2 Tb1 N11 26.7(3) . . ?
O1 Tb1 N11 26.4(3) . . ?
N8 Tb1 N11 159.4(3) . . ?
N2 Tb1 N11 98.9(3) . . ?
N5 Tb1 N11 80.9(3) . . ?
N6 Tb1 N11 95.8(3) . . ?
N9 Tb1 N11 134.2(3) . . ?
N3 Tb1 N11 68.6(3) . . ?
N1 Tb1 N11 101.0(3) . . ?
N13 Tb2 O5 78.8(3) . . ?
N13 Tb2 O4 122.7(3) . . ?
O5 Tb2 O4 52.3(3) . . ?
N13 Tb2 N19 90.1(3) . . ?
O5 Tb2 N19 143.4(3) . . ?
O4 Tb2 N19 146.8(3) . . ?
N13 Tb2 N14 66.6(4) . . ?
O5 Tb2 N14 73.9(3) . . ?
O4 Tb2 N14 72.1(3) . . ?
N19 Tb2 N14 133.0(3) . . ?
N13 Tb2 N17 157.1(3) . . ?
O5 Tb2 N17 120.8(3) . . ?
O4 Tb2 N17 70.7(3) . . ?
N19 Tb2 N17 80.2(3) . . ?
N14 Tb2 N17 105.3(3) . . ?
N13 Tb2 N16 131.5(3) . . ?
O5 Tb2 N16 83.5(3) . . ?
O4 Tb2 N16 76.0(3) . . ?
N19 Tb2 N16 78.1(3) . . ?
N14 Tb2 N16 147.8(3) . . ?
N17 Tb2 N16 66.9(3) . . ?
N13 Tb2 N20 82.7(3) . . ?
O5 Tb2 N20 144.7(3) . . ?
O4 Tb2 N20 119.2(3) . . ?
N19 Tb2 N20 65.4(3) . . ?
N14 Tb2 N20 71.3(3) . . ?
N17 Tb2 N20 74.4(3) . . ?
N16 Tb2 N20 130.4(3) . . ?
N13 Tb2 N12 67.8(3) . . ?
O5 Tb2 N12 78.1(3) . . ?
O4 Tb2 N12 119.2(3) . . ?
N19 Tb2 N12 65.5(3) . . ?
N14 Tb2 N12 130.0(3) . . ?
N17 Tb2 N12 124.6(3) . . ?
N16 Tb2 N12 64.4(3) . . ?
N20 Tb2 N12 121.6(3) . . ?
N13 Tb2 N22 99.5(3) . . ?
O5 Tb2 N22 26.1(3) . . ?
O4 Tb2 N22 26.4(3) . . ?
N19 Tb2 N22 158.7(3) . . ?
N14 Tb2 N22 68.2(3) . . ?
N17 Tb2 N22 96.7(3) . . ?
N16 Tb2 N22 81.3(3) . . ?
N20 Tb2 N22 134.3(3) . . ?
N12 Tb2 N22 100.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.468(16) . ?
C1 C2 1.518(18) . ?
C1 H19A 0.9900 . ?
C1 H19B 0.9900 . ?
C2 N2 1.462(15) . ?
C2 H20A 0.9900 . ?
C2 H20B 0.9900 . ?
C3 N2 1.278(14) . ?
C3 C4 1.416(17) . ?
C3 H21 0.9500 . ?
C4 C5 1.369(17) . ?
C4 N3 1.384(15) . ?
C5 N4 1.345(15) . ?
C5 H23 0.9500 . ?
C6 N3 1.306(16) . ?
C6 N4 1.362(15) . ?
C6 H24 0.9500 . ?
C7 C8 1.488(19) . ?
C7 N1 1.511(16) . ?
C7 H25A 0.9900 . ?
C7 H25B 0.9900 . ?
C8 N5 1.492(17) . ?
C8 H26A 0.9900 . ?
C8 H26B 0.9900 . ?
C9 N5 1.306(17) . ?
C9 C10 1.44(2) . ?
C9 H27 0.9500 . ?
C10 C11 1.384(19) . ?
C10 N6 1.392(15) . ?
C11 N7 1.363(19) . ?
C11 H29 0.9500 . ?
C12 N6 1.322(16) . ?
C12 N7 1.344(17) . ?
C12 H30 0.9500 . ?
C13 N1 1.489(16) . ?
C13 C14 1.537(17) . ?
C13 H31A 0.9900 . ?
C13 H31B 0.9900 . ?
C14 N8 1.452(15) . ?
C14 H32A 0.9900 . ?
C14 H32B 0.9900 . ?
C15 N8 1.291(15) . ?
C15 C16 1.436(17) . ?
C15 H33 0.9500 . ?
C16 N9 1.374(15) . ?
C16 C17 1.389(16) . ?
C17 N10 1.356(16) . ?
C17 H35 0.9500 . ?
C18 N9 1.323(14) . ?
C18 N10 1.331(14) . ?
C18 H36 0.9500 . ?
C19 N12 1.500(14) . ?
C19 C20 1.514(17) . ?
C19 H7A 0.9900 . ?
C19 H7B 0.9900 . ?
C20 N13 1.478(17) . ?
C20 H8A 0.9900 . ?
C20 H8B 0.9900 . ?
C21 N13 1.261(15) . ?
C21 C22 1.473(19) . ?
C21 H9 0.9500 . ?
C22 C23 1.359(18) . ?
C22 N14 1.388(16) . ?
C23 N15 1.34(2) . ?
C23 H11 0.9500 . ?
C24 N14 1.297(17) . ?
C24 N15 1.308(17) . ?
C24 H12 0.9500 . ?
C25 N12 1.500(15) . ?
C25 C26 1.516(16) . ?
C25 H1A 0.9900 . ?
C25 H1B 0.9900 . ?
C26 N16 1.464(15) . ?
C26 H2A 0.9900 . ?
C26 H2B 0.9900 . ?
C27 N16 1.300(15) . ?
C27 C28 1.431(17) . ?
C27 H3 0.9500 . ?
C28 N17 1.391(14) . ?
C28 C29 1.391(16) . ?
C29 N18 1.328(16) . ?
C29 H5 0.9500 . ?
C30 N17 1.308(15) . ?
C30 N18 1.349(16) . ?
C30 H6 0.9500 . ?
C31 N12 1.495(14) . ?
C31 C32 1.523(16) . ?
C31 H13A 0.9900 . ?
C31 H13B 0.9900 . ?
C32 N19 1.453(15) . ?
C32 H14A 0.9900 . ?
C32 H14B 0.9900 . ?
C33 N19 1.294(15) . ?
C33 C34 1.447(17) . ?
C33 H15 0.9500 . ?
C34 C35 1.360(17) . ?
C34 N20 1.388(15) . ?
C35 N21 1.344(17) . ?
C35 H17 0.9500 . ?
C36 N20 1.311(16) . ?
C36 N21 1.348(16) . ?
C36 H18A 0.9500 . ?
C37 O19 1.425(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O20 1.42(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Tb1 2.703(10) . ?
N2 Tb1 2.500(9) . ?
N3 Tb1 2.545(11) . ?
N4 H15A 0.8800 . ?
N5 Tb1 2.508(12) . ?
N6 Tb1 2.514(10) . ?
N7 H18 0.8800 . ?
N8 Tb1 2.475(10) . ?
N9 Tb1 2.517(9) . ?
N10 H39 0.8800 . ?
N11 O3 1.224(12) . ?
N11 O1 1.270(12) . ?
N11 O2 1.282(12) . ?
N11 Tb1 2.847(10) . ?
N12 Tb2 2.659(10) . ?
N13 Tb2 2.452(10) . ?
N14 Tb2 2.494(10) . ?
N15 H7 0.8800 . ?
N16 Tb2 2.519(9) . ?
N17 Tb2 2.496(9) . ?
N18 H4 0.8800 . ?
N19 Tb2 2.486(9) . ?
N20 Tb2 2.529(9) . ?
N21 H10 0.8800 . ?
N22 O6 1.222(13) . ?
N22 O5 1.268(13) . ?
N22 O4 1.280(12) . ?
N22 Tb2 2.867(10) . ?
N23 O9 1.224(14) . ?
N23 O8 1.237(15) . ?
N23 O7 1.256(15) . ?
N24 O11 1.159(16) . ?
N24 O10 1.228(16) . ?
N24 O12 1.229(14) . ?
N25 O13 1.246(15) . ?
N25 O15 1.249(14) . ?
N25 O14 1.259(17) . ?
N26 O17 1.231(17) . ?
N26 O18 1.245(15) . ?
N26 O16 1.249(18) . ?
O1 Tb1 2.448(8) . ?
O2 Tb1 2.433(8) . ?
O4 Tb2 2.471(8) . ?
O5 Tb2 2.460(8) . ?
O19 H19 0.8400 . ?
O20 H20 0.8400 . ?
