#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:24:47 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345922.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_4345922
loop_
_publ_author_name
'Ye, Jia-Wen'
'Lin, Jiao-Min'
'Mo, Zong-Wen'
'He, Chun-Ting'
'Zhou, Hao-Long'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Mixed-Lanthanide Porous Coordination Polymers Showing Range-Tunable
 Ratiometric Luminescence for O2 Sensing.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00252
_journal_year                    2017
_chemical_formula_moiety         'C23.5 H16 N3 O7.5 Tb, 3(H2 O)'
_chemical_formula_sum            'C23.5 H22 N3 O10.5 Tb'
_chemical_formula_weight         673.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7412(3)
_cell_length_b                   23.7760(6)
_cell_length_c                   24.6736(7)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.5700
_cell_measurement_theta_min      3.5880
_cell_volume                     5127.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25208
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.444
_diffrn_reflns_theta_min         3.583
_exptl_absorpt_coefficient_mu    14.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       needle
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0599
_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)+(0.0618P)²+41.0191P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4437
_reflns_number_total             5305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00252_si_002.cif
_cod_data_source_block           mcf-53(tb)-guest
_cod_original_formula_sum        'C23.50 H22 N3 O10.50 Tb'
_cod_database_code               4345922
_shelxl_version_number           2013-2
_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   ?8
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5) O9(0.5) H9A(0.5) H9B(0.5) O10(0.5)
 H10A(0.5) H10B(0.5) O11(0.5) O12(0.5) H12(0.5) C24(0.5) H24(0.5) O13(0.5)
 H13A(0.5) H13B(0.5) O14(0.5) H14A(0.5) H14B(0.5)
3.a Riding coordinates:
 O7(H7A,H7B), O9(H9A,H9B), O10(H10A,H10B), O12(H12), O13(H13A,H13B), O14(H14A,
 H14B)
3.b Rotating group:
 O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.78734(5) 0.24656(2) 0.53079(2) 0.03327(15) Uani 1 1 d . . . .
O1 O 0.6109(6) 0.3120(2) 0.5623(2) 0.0565(14) Uani 1 1 d . . . .
O2 O 0.3805(7) 0.3241(2) 0.5250(2) 0.0564(14) Uani 1 1 d . . . .
O3 O -0.0976(7) 0.6866(3) 0.5654(2) 0.0635(17) Uani 1 1 d . . . .
O4 O 0.1391(7) 0.6865(2) 0.5317(2) 0.0577(14) Uani 1 1 d . . . .
O5 O 0.5851(6) 0.2430(2) 0.46206(18) 0.0400(11) Uani 1 1 d . . . .
O6 O 0.4322(9) 0.1939(6) 0.4071(4) 0.152(5) Uani 1 1 d . . . .
N1 N 0.1934(11) 0.5400(3) 0.9073(3) 0.075(2) Uani 1 1 d . . . .
N2 N 0.2066(8) 0.5394(2) 0.7931(2) 0.0431(14) Uani 1 1 d . . . .
H2 H 0.1566 0.5689 0.8055 0.052 Uiso 1 1 calc R . . .
N3 N 0.3366(8) 0.4595(2) 0.7924(2) 0.0432(14) Uani 1 1 d . . . .
O7 O 0.4053(17) 0.3414(5) 0.8067(5) 0.170(5) Uani 1 1 d . . . .
H7A H 0.3588 0.3725 0.7984 0.256 Uiso 1 1 d R . . .
H7B H 0.3970 0.3388 0.8420 0.256 Uiso 1 1 d R . . .
C1 C 0.1878(16) 0.5389(5) 0.9619(4) 0.093(4) Uani 1 1 d . . . .
H1 H 0.1411 0.5694 0.9804 0.111 Uiso 1 1 calc R . . .
C2 C 0.2470(14) 0.4953(4) 0.9916(3) 0.087(4) Uani 1 1 d . . . .
H2A H 0.2388 0.4957 1.0300 0.104 Uiso 1 1 calc R . . .
C3 C 0.3168(15) 0.4520(4) 0.9665(3) 0.076(3) Uani 1 1 d . . . .
H3 H 0.3567 0.4214 0.9867 0.091 Uiso 1 1 calc R . . .
C4 C 0.3288(11) 0.4534(3) 0.9108(3) 0.056(2) Uani 1 1 d . . . .
H4 H 0.3804 0.4240 0.8922 0.067 Uiso 1 1 calc R . . .
C5 C 0.2656(10) 0.4974(3) 0.8822(3) 0.0505(19) Uani 1 1 d . . . .
C6 C 0.2712(9) 0.4984(3) 0.8231(3) 0.0456(17) Uani 1 1 d . . . .
C7 C 0.2333(9) 0.5268(3) 0.7395(2) 0.0398(15) Uani 1 1 d . . . .
C8 C 0.3121(8) 0.4767(3) 0.7396(3) 0.0386(15) Uani 1 1 d . . . .
C9 C 0.3561(9) 0.4410(3) 0.6933(3) 0.0413(16) Uani 1 1 d . . . .
C10 C 0.2622(10) 0.4361(3) 0.6485(3) 0.053(2) Uani 1 1 d . . . .
H10 H 0.1684 0.4562 0.6475 0.064 Uiso 1 1 calc R . . .
C11 C 0.3022(10) 0.4023(3) 0.6051(3) 0.054(2) Uani 1 1 d . . . .
H11 H 0.2362 0.3994 0.5746 0.065 Uiso 1 1 calc R . . .
C12 C 0.4392(9) 0.3725(3) 0.6060(3) 0.0428(16) Uani 1 1 d . . . .
C13 C 0.5337(9) 0.3772(3) 0.6508(3) 0.0457(17) Uani 1 1 d . . . .
H13 H 0.6281 0.3574 0.6517 0.055 Uiso 1 1 calc R . . .
C14 C 0.4904(9) 0.4110(3) 0.6948(3) 0.0444(16) Uani 1 1 d . . . .
H14 H 0.5544 0.4132 0.7258 0.053 Uiso 1 1 calc R . . .
C15 C 0.4805(10) 0.3329(3) 0.5609(3) 0.0472(17) Uani 1 1 d . . . .
C16 C 0.1847(9) 0.5639(3) 0.6949(3) 0.0399(15) Uani 1 1 d . . . .
C17 C 0.0436(9) 0.5900(3) 0.6967(3) 0.0455(17) Uani 1 1 d . . . .
H17 H -0.0213 0.5845 0.7272 0.055 Uiso 1 1 calc R . . .
C18 C -0.0039(10) 0.6240(3) 0.6542(3) 0.0506(18) Uani 1 1 d . . . .
H18 H -0.1020 0.6412 0.6554 0.061 Uiso 1 1 calc R . . .
C19 C 0.0910(9) 0.6332(3) 0.6100(3) 0.0419(16) Uani 1 1 d . . . .
C20 C 0.2337(10) 0.6083(3) 0.6089(3) 0.0469(17) Uani 1 1 d . . . .
H20 H 0.3003 0.6151 0.5792 0.056 Uiso 1 1 calc R . . .
C21 C 0.2802(10) 0.5736(3) 0.6507(3) 0.0467(17) Uani 1 1 d . . . .
H21 H 0.3780 0.5562 0.6493 0.056 Uiso 1 1 calc R . . .
C22 C 0.0390(9) 0.6720(3) 0.5653(3) 0.0439(16) Uani 1 1 d . . . .
C23 C 0.5661(12) 0.2100(7) 0.4229(4) 0.105(5) Uani 1 1 d . . . .
H23 H 0.6535 0.1964 0.4041 0.126 Uiso 1 1 calc R . . .
O8 O 0.8940(17) 0.1717(6) 0.5918(5) 0.068(4) Uani 0.5 1 d . P A 2
H8A H 1.0107 0.1707 0.5951 0.103 Uiso 0.5 1 d GR P A 2
H8B H 0.8679 0.1309 0.5811 0.103 Uiso 0.5 1 d GR P A 2
O9 O 0.288(2) 0.2459(6) 0.7601(9) 0.095(5) Uiso 0.5 1 d . P B 1
H9A H 0.3166 0.2115 0.7515 0.143 Uiso 0.5 1 d R P B 1
H9B H 0.3617 0.2587 0.7804 0.143 Uiso 0.5 1 d R P B 1
O10 O 0.337(3) 0.1704(11) 0.7959(8) 0.124(8) Uani 0.5 1 d . P C 2
H10A H 0.3756 0.1826 0.8262 0.186 Uiso 0.5 1 d R P C 2
H10B H 0.3857 0.1856 0.7688 0.186 Uiso 0.5 1 d R P C 2
O11 O 0.8777(15) 0.2121(4) 0.6158(4) 0.058(3) Uani 0.5 1 d . P A 1
O12 O 0.8993(18) 0.1500(5) 0.6836(5) 0.056(3) Uani 0.5 1 d . P A 1
H12 H 0.8654 0.1681 0.7103 0.084 Uiso 0.5 1 d R P A 1
C24 C 0.8951(19) 0.1637(6) 0.6352(7) 0.052(4) Uani 0.5 1 d . P A 1
H24 H 0.9064 0.1340 0.6097 0.062 Uiso 0.5 1 calc R P A 1
O13 O 0.281(4) 0.2487(12) 0.7038(18) 0.208(16) Uiso 0.5 1 d . P D 2
H13A H 0.2328 0.2180 0.7140 0.312 Uiso 0.5 1 d R P D 2
H13B H 0.2843 0.2701 0.7334 0.312 Uiso 0.5 1 d R P D 2
O14 O 0.132(5) 0.2496(11) 0.7807(12) 0.190(14) Uiso 0.5 1 d . P E 2
H14A H 0.1315 0.2135 0.7872 0.285 Uiso 0.5 1 d R P E 2
H14B H 0.0651 0.2539 0.7552 0.285 Uiso 0.5 1 d R P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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 79.4(2) . 8_655
O1 Tb1 O5 77.09(17) . .
O1 Tb1 O5 124.94(18) . 4_556
O1 Tb1 O6 75.3(2) . 4_556
O1 Tb1 C23 100.8(3) . 4_556
O1 Tb1 O8 121.3(3) . .
O1 Tb1 O11 98.9(3) . .
O2 Tb1 O1 156.4(2) 4_556 .
O2 Tb1 O3 91.4(2) 4_556 8_655
O2 Tb1 O5 76.13(18) 4_556 4_556
O2 Tb1 O5 79.48(19) 4_556 .
O2 Tb1 O6 127.6(2) 4_556 4_556
O2 Tb1 C23 101.4(3) 4_556 4_556
O2 Tb1 O8 73.2(3) 4_556 .
O2 Tb1 O11 99.0(3) 4_556 .
O3 Tb1 O5 137.28(17) 8_655 4_556
O3 Tb1 O5 73.81(17) 8_655 .
O3 Tb1 O6 119.4(3) 8_655 4_556
O3 Tb1 C23 132.1(3) 8_655 4_556
O3 Tb1 O8 67.3(4) 8_655 .
O3 Tb1 O11 72.9(3) 8_655 .
O4 Tb1 O1 86.9(2) 5_666 .
O4 Tb1 O2 90.3(2) 5_666 4_556
O4 Tb1 O3 149.2(2) 5_666 8_655
O4 Tb1 O5 76.29(19) 5_666 .
O4 Tb1 O5 72.70(18) 5_666 4_556
O4 Tb1 O6 82.8(4) 5_666 4_556
O4 Tb1 C23 77.4(3) 5_666 4_556
O4 Tb1 O8 141.8(4) 5_666 .
O4 Tb1 O11 137.0(3) 5_666 .
O5 Tb1 O5 140.01(9) . 4_556
O5 Tb1 C23 25.8(2) 4_556 4_556
O5 Tb1 C23 153.7(3) . 4_556
O5 Tb1 O8 131.1(4) . .
O6 Tb1 O5 52.2(2) 4_556 4_556
O6 Tb1 O5 146.0(3) 4_556 .
O6 Tb1 C23 26.5(3) 4_556 4_556
O6 Tb1 O8 80.9(5) 4_556 .
O8 Tb1 O5 70.0(4) . 4_556
O8 Tb1 C23 72.7(5) . 4_556
O11 Tb1 O5 69.2(3) . 4_556
O11 Tb1 O5 146.6(3) . .
O11 Tb1 O6 58.4(4) . 4_556
O11 Tb1 C23 59.6(4) . 4_556
C15 O1 Tb1 150.0(5) . .
C15 O2 Tb1 141.2(5) . 4_456
C22 O3 Tb1 147.9(5) . 8_665
C22 O4 Tb1 145.7(5) . 5_666
Tb1 O5 Tb1 131.79(18) . 4_456
C23 O5 Tb1 130.6(7) . .
C23 O5 Tb1 88.8(6) . 4_456
C23 O6 Tb1 96.2(6) . 4_456
C5 N1 C1 117.6(8) . .
C6 N2 H2 126.4 . .
C6 N2 C7 107.3(6) . .
C7 N2 H2 126.4 . .
C6 N3 C8 105.5(6) . .
H7A O7 H7B 104.9 . .
N1 C1 H1 118.8 . .
N1 C1 C2 122.5(9) . .
C2 C1 H1 118.8 . .
C1 C2 H2A 119.9 . .
C3 C2 C1 120.2(8) . .
C3 C2 H2A 119.9 . .
C2 C3 H3 120.8 . .
C2 C3 C4 118.4(8) . .
C4 C3 H3 120.8 . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.8(8) . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.6(7) . .
N1 C5 C6 117.7(7) . .
C4 C5 C6 120.7(7) . .
N2 C6 C5 123.0(7) . .
N3 C6 N2 111.8(6) . .
N3 C6 C5 125.1(6) . .
N2 C7 C16 122.5(6) . .
C8 C7 N2 105.9(5) . .
C8 C7 C16 131.6(6) . .
N3 C8 C9 121.3(6) . .
C7 C8 N3 109.5(5) . .
C7 C8 C9 128.9(6) . .
C10 C9 C8 120.9(7) . .
C14 C9 C8 120.0(6) . .
C14 C9 C10 119.0(6) . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.2(7) . .
C11 C10 H10 119.4 . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0(7) . .
C12 C11 H11 120.0 . .
C11 C12 C15 120.9(7) . .
C13 C12 C11 119.1(6) . .
C13 C12 C15 119.9(7) . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.2(7) . .
C14 C13 H13 119.9 . .
C9 C14 C13 120.4(7) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
O1 C15 O2 126.0(7) . .
O1 C15 C12 116.7(7) . .
O2 C15 C12 117.3(7) . .
C17 C16 C7 120.1(6) . .
C17 C16 C21 119.2(6) . .
C21 C16 C7 120.7(7) . .
C16 C17 H17 119.8 . .
C16 C17 C18 120.3(7) . .
C18 C17 H17 119.8 . .
C17 C18 H18 119.8 . .
C17 C18 C19 120.4(7) . .
C19 C18 H18 119.8 . .
C18 C19 C22 119.4(7) . .
C20 C19 C18 119.2(6) . .
C20 C19 C22 121.4(6) . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.5(7) . .
C21 C20 H20 119.7 . .
C16 C21 H21 119.8 . .
C20 C21 C16 120.4(7) . .
C20 C21 H21 119.8 . .
O3 C22 O4 126.5(7) . .
O3 C22 C19 117.3(6) . .
O4 C22 C19 116.2(7) . .
Tb1 C23 H23 174.2 4_456 .
O5 C23 Tb1 65.4(5) . 4_456
O5 C23 O6 122.5(9) . .
O5 C23 H23 118.7 . .
O6 C23 Tb1 57.3(5) . 4_456
O6 C23 H23 118.7 . .
Tb1 O8 H8A 115.6 . .
Tb1 O8 H8B 115.5 . .
H8A O8 H8B 102.7 . .
H9A O9 H9B 104.8 . .
H10A O10 H10B 109.5 . .
C24 O11 Tb1 133.6(11) . .
C24 O12 H12 127.8 . .
O11 C24 H24 116.2 . .
O12 C24 O11 127.6(15) . .
O12 C24 H24 116.2 . .
H13A O13 H13B 104.6 . .
H14A O14 H14B 104.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.326(5) .
Tb1 O2 2.320(5) 4_556
Tb1 O3 2.347(5) 8_655
Tb1 O4 2.307(5) 5_666
Tb1 O5 2.451(5) .
Tb1 O5 2.621(5) 4_556
Tb1 O6 2.441(8) 4_556
Tb1 C23 2.883(11) 4_556
Tb1 O8 2.511(12) .
Tb1 O11 2.386(10) .
O1 C15 1.244(9) .
O2 Tb1 2.320(5) 4_456
O2 C15 1.263(9) .
O3 Tb1 2.347(5) 8_665
O3 C22 1.244(9) .
O4 Tb1 2.308(5) 5_666
O4 C22 1.254(9) .
O5 Tb1 2.621(5) 4_456
O5 C23 1.256(11) .
O6 Tb1 2.441(8) 4_456
O6 C23 1.292(12) .
N1 C1 1.346(10) .
N1 C5 1.345(10) .
N2 H2 0.8800 .
N2 C6 1.349(9) .
N2 C7 1.376(8) .
N3 C6 1.325(9) .
N3 C8 1.382(8) .
O7 H7A 0.8692 .
O7 H7B 0.8757 .
C1 H1 0.9500 .
C1 C2 1.370(14) .
C2 H2A 0.9500 .
C2 C3 1.347(14) .
C3 H3 0.9500 .
C3 C4 1.379(10) .
C4 H4 0.9500 .
C4 C5 1.379(11) .
C5 C6 1.458(10) .
C7 C8 1.375(10) .
C7 C16 1.475(9) .
C8 C9 1.474(9) .
C9 C10 1.382(10) .
C9 C14 1.374(10) .
C10 H10 0.9500 .
C10 C11 1.384(10) .
C11 H11 0.9500 .
C11 C12 1.391(11) .
C12 C13 1.383(10) .
C12 C15 1.502(9) .
C13 H13 0.9500 .
C13 C14 1.404(9) .
C14 H14 0.9500 .
C16 C17 1.380(10) .
C16 C21 1.393(10) .
C17 H17 0.9500 .
C17 C18 1.388(9) .
C18 H18 0.9500 .
C18 C19 1.388(10) .
C19 C20 1.381(11) .
C19 C22 1.508(9) .
C20 H20 0.9500 .
C20 C21 1.382(9) .
C21 H21 0.9500 .
C23 Tb1 2.883(11) 4_456
C23 H23 0.9500 .
O8 H8A 1.0239 .
O8 H8B 1.0295 .
O9 H9A 0.8792 .
O9 H9B 0.8701 .
O10 H10A 0.8695 .
O10 H10B 0.8700 .
O11 C24 1.257(18) .
O12 H12 0.8397 .
O12 C24 1.24(2) .
C24 H24 0.9500 .
O13 H13A 0.8820 .
O13 H13B 0.8896 .
O14 H14A 0.8737 .
O14 H14B 0.8650 .
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
Tb1 O1 C15 O2 -12.1(18) . .
Tb1 O1 C15 C12 168.3(8) . .
Tb1 O2 C15 O1 36.0(15) 4_456 .
Tb1 O2 C15 C12 -144.4(6) 4_456 .
Tb1 O3 C22 O4 -11.8(17) 8_665 .
Tb1 O3 C22 C19 167.9(8) 8_665 .
Tb1 O4 C22 O3 23.8(15) 5_666 .
Tb1 O4 C22 C19 -155.9(7) 5_666 .
Tb1 O5 C23 Tb1 149.3(7) . 4_456
Tb1 O5 C23 O6 -4.6(16) 4_456 .
Tb1 O5 C23 O6 144.7(12) . .
Tb1 O6 C23 O5 5.0(17) 4_456 .
Tb1 O11 C24 O12 -156.6(15) . .
N1 C1 C2 C3 1(2) . .
N1 C5 C6 N2 -0.6(12) . .
N1 C5 C6 N3 -179.4(8) . .
N2 C7 C8 N3 -1.3(9) . .
N2 C7 C8 C9 173.2(7) . .
N2 C7 C16 C17 -41.0(11) . .
N2 C7 C16 C21 138.6(8) . .
N3 C8 C9 C10 139.1(8) . .
N3 C8 C9 C14 -39.4(11) . .
C1 N1 C5 C4 1.5(15) . .
C1 N1 C5 C6 179.7(10) . .
C1 C2 C3 C4 1.0(19) . .
C2 C3 C4 C5 -2.1(17) . .
C3 C4 C5 N1 0.8(15) . .
C3 C4 C5 C6 -177.3(9) . .
C4 C5 C6 N2 177.6(8) . .
C4 C5 C6 N3 -1.2(13) . .
C5 N1 C1 C2 -3(2) . .
C6 N2 C7 C8 1.3(8) . .
C6 N2 C7 C16 -177.2(7) . .
C6 N3 C8 C7 0.9(9) . .
C6 N3 C8 C9 -174.1(7) . .
C7 N2 C6 N3 -0.8(9) . .
C7 N2 C6 C5 -179.7(7) . .
C7 C8 C9 C10 -34.9(12) . .
C7 C8 C9 C14 146.6(8) . .
C7 C16 C17 C18 -178.6(7) . .
C7 C16 C21 C20 179.8(7) . .
C8 N3 C6 N2 -0.1(9) . .
C8 N3 C6 C5 178.8(7) . .
C8 C7 C16 C17 140.9(9) . .
C8 C7 C16 C21 -39.5(12) . .
C8 C9 C10 C11 -179.5(8) . .
C8 C9 C14 C13 -179.6(7) . .
C9 C10 C11 C12 0.0(13) . .
C10 C9 C14 C13 1.9(11) . .
C10 C11 C12 C13 0.2(12) . .
C10 C11 C12 C15 176.2(8) . .
C11 C12 C13 C14 0.7(12) . .
C11 C12 C15 O1 173.5(8) . .
C11 C12 C15 O2 -6.1(12) . .
C12 C13 C14 C9 -1.7(12) . .
C13 C12 C15 O1 -10.4(11) . .
C13 C12 C15 O2 169.9(7) . .
C14 C9 C10 C11 -1.0(12) . .
C15 C12 C13 C14 -175.4(7) . .
C16 C7 C8 N3 177.0(8) . .
C16 C7 C8 C9 -8.5(14) . .
C16 C17 C18 C19 -1.3(12) . .
C17 C16 C21 C20 -0.6(11) . .
C17 C18 C19 C20 -0.4(12) . .
C17 C18 C19 C22 -177.9(7) . .
C18 C19 C20 C21 1.5(12) . .
C18 C19 C22 O3 -12.0(11) . .
C18 C19 C22 O4 167.7(7) . .
C19 C20 C21 C16 -1.0(12) . .
C20 C19 C22 O3 170.4(8) . .
C20 C19 C22 O4 -9.9(11) . .
C21 C16 C17 C18 1.8(11) . .
C22 C19 C20 C21 179.0(7) . .
