#------------------------------------------------------------------------------
#$Date: 2018-04-04 04:37:37 +0300 (Wed, 04 Apr 2018) $
#$Revision: 207220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230404.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_7230404
loop_
_publ_author_name
'Qin, Yaru'
'Ge, Yu'
'Zhang, Shasha'
'Sun, Hao'
'Jing, Yu'
'Li, Yahong'
'Liu, Wei'
_publ_section_title
;
 A series of Ln4III clusters: Dy4 single molecule magnet and Tb4
 multi-responsive luminescent sensor for Fe3+,
 CrO42−/Cr2O72− and 4-nitroaniline
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              12641
_journal_paper_doi               10.1039/C8RA01485J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C74 H78 N6 O26 Tb4, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 N6 O28 Tb4'
_chemical_formula_weight         2167.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.984(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4681(15)
_cell_length_b                   11.9193(13)
_cell_length_c                   24.483(3)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.38
_cell_volume                     3908.8(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.287
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1859 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.8193. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0113P)²+10.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7553
_reflns_number_total             8987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra01485j2.cif
_cod_data_source_block           mo_tb4xws_0m
_cod_original_cell_volume        3908.9(7)
_cod_database_code               7230404
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C37A(H37D,H37E,H37F)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.81539(2) 0.30559(2) 0.35577(2) 0.01574(5) Uani 1 1 d . . . . .
Tb2 Tb 0.90000(2) 0.07363(2) 0.45039(2) 0.01600(5) Uani 1 1 d . . . . .
O1 O 0.94829(17) 0.2413(2) 0.41348(9) 0.0173(5) Uani 1 1 d . . . . .
O2 O 0.97346(19) 0.2197(2) 0.52105(10) 0.0242(6) Uani 1 1 d . . . . .
O3 O 0.75084(18) 0.4736(2) 0.35095(10) 0.0219(6) Uani 1 1 d . . . . .
O4 O 0.58388(19) 0.6063(2) 0.31875(11) 0.0265(6) Uani 1 1 d . . . . .
O5 O 0.78621(17) 0.1077(2) 0.37112(10) 0.0178(5) Uani 1 1 d . . . . .
O6 O 0.64839(18) 0.2436(2) 0.32095(11) 0.0235(6) Uani 1 1 d . . . . .
O7 O 0.93356(18) -0.0266(2) 0.52991(9) 0.0191(5) Uani 1 1 d . . . . .
O8 O 1.0001(2) -0.0094(2) 0.63140(10) 0.0252(6) Uani 1 1 d . . . . .
O9 O 0.77241(18) 0.1556(2) 0.48823(10) 0.0215(5) Uani 1 1 d . . . . .
O10 O 0.73088(19) 0.3039(2) 0.43542(10) 0.0228(6) Uani 1 1 d . . . . .
O11 O 0.7871(2) 0.3452(2) 0.25371(11) 0.0296(6) Uani 1 1 d . . . . .
O12 O 0.8970(2) 0.2206(2) 0.27979(11) 0.0299(6) Uani 1 1 d . . . . .
O13 O 0.8628(2) 0.2553(3) 0.19272(11) 0.0377(7) Uani 1 1 d . . . . .
O14 O 0.3813(3) 0.4779(3) 0.28837(18) 0.0608(10) Uani 1 1 d . . . . .
H14 H 0.4279 0.5066 0.2728 0.091 Uiso 1 1 calc GR . . . .
N1 N 0.9543(2) 0.4371(2) 0.34116(12) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.7859(2) -0.0865(3) 0.45001(13) 0.0231(7) Uani 1 1 d . . . . .
N3 N 0.8491(2) 0.2730(3) 0.24039(13) 0.0252(7) Uani 1 1 d . . . . .
C1 C 1.0193(3) 0.3056(3) 0.44199(15) 0.0193(7) Uani 1 1 d . . . . .
C2 C 1.0335(3) 0.2976(3) 0.49915(15) 0.0217(8) Uani 1 1 d . . . . .
C3 C 0.9497(3) 0.2384(3) 0.57599(15) 0.0292(9) Uani 1 1 d . . . . .
H3A H 0.8956 0.1878 0.5839 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.9284 0.3164 0.5798 0.044 Uiso 1 1 calc GR . . . .
H3C H 1.0088 0.2238 0.6019 0.044 Uiso 1 1 calc GR . . . .
C4 C 1.1039(3) 0.3637(3) 0.52978(16) 0.0281(9) Uani 1 1 d . . . . .
H4 H 1.1121 0.3583 0.5687 0.034 Uiso 1 1 calc R . . . .
C5 C 1.1618(3) 0.4376(3) 0.50296(18) 0.0325(10) Uani 1 1 d . . . . .
H5 H 1.2103 0.4828 0.5235 0.039 Uiso 1 1 calc R . . . .
C6 C 1.1491(3) 0.4455(3) 0.44628(17) 0.0301(9) Uani 1 1 d . . . . .
H6 H 1.1895 0.4959 0.4282 0.036 Uiso 1 1 calc R . . . .
C7 C 1.0775(3) 0.3800(3) 0.41511(15) 0.0222(8) Uani 1 1 d . . . . .
C8 C 1.0568(3) 0.3924(3) 0.35399(15) 0.0223(8) Uani 1 1 d . . . . .
H8A H 1.1058 0.4444 0.3402 0.027 Uiso 1 1 calc R . . . .
H8B H 1.0628 0.3187 0.3360 0.027 Uiso 1 1 calc R . . . .
C9 C 0.9481(3) 0.5388(3) 0.32358(14) 0.0211(8) Uani 1 1 d . . . . .
H9 H 1.0092 0.5753 0.3184 0.025 Uiso 1 1 calc R . . . .
C10 C 0.8570(3) 0.6037(3) 0.31079(14) 0.0201(8) Uani 1 1 d . . . . .
C11 C 0.8658(3) 0.7052(3) 0.28232(15) 0.0244(8) Uani 1 1 d . . . . .
H11 H 0.9299 0.7299 0.2745 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7834(3) 0.7691(3) 0.26570(16) 0.0263(9) Uani 1 1 d . . . . .
H12 H 0.7898 0.8360 0.2453 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6899(3) 0.7346(3) 0.27910(15) 0.0235(8) Uani 1 1 d . . . . .
H13 H 0.6326 0.7786 0.2677 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6797(3) 0.6374(3) 0.30868(15) 0.0214(8) Uani 1 1 d . . . . .
C15 C 0.7627(3) 0.5670(3) 0.32431(14) 0.0199(7) Uani 1 1 d . . . . .
C16 C 0.5705(3) 0.5816(3) 0.37486(17) 0.0307(9) Uani 1 1 d . . . . .
H16A H 0.4998 0.5665 0.3780 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.5923 0.6459 0.3980 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.6102 0.5155 0.3869 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.6930(3) 0.0675(3) 0.35924(14) 0.0179(7) Uani 1 1 d . . . . .
C18 C 0.6169(3) 0.1362(3) 0.33355(14) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.5757(3) 0.3158(3) 0.29142(18) 0.0322(10) Uani 1 1 d . . . . .
H19A H 0.5192 0.3266 0.3130 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.5522 0.2813 0.2561 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.6064 0.3886 0.2850 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.5200(3) 0.0993(3) 0.32117(16) 0.0264(9) Uani 1 1 d . . . . .
H20 H 0.4705 0.1480 0.3039 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4961(3) -0.0101(3) 0.33436(17) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.4294 -0.0363 0.3269 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5687(3) -0.0801(3) 0.35810(16) 0.0264(8) Uani 1 1 d . . . . .
H22 H 0.5517 -0.1550 0.3666 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6669(3) -0.0441(3) 0.37006(15) 0.0210(8) Uani 1 1 d . . . . .
C24 C 0.7453(3) -0.1243(3) 0.39561(16) 0.0257(8) Uani 1 1 d . . . . .
H24A H 0.7154 -0.1997 0.3985 0.031 Uiso 1 1 calc R . . . .
H24B H 0.7999 -0.1303 0.3717 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7470(3) -0.1301(3) 0.49118(17) 0.0282(9) Uani 1 1 d . . . . .
H25 H 0.6943 -0.1826 0.4833 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7776(3) -0.1049(3) 0.54880(16) 0.0280(9) Uani 1 1 d . . . . .
C27 C 0.7156(3) -0.1362(4) 0.58903(18) 0.0406(12) Uani 1 1 d . . . . .
H27 H 0.6531 -0.1709 0.5784 0.049 Uiso 1 1 calc R . . . .
C28 C 0.7451(3) -0.1166(5) 0.64343(19) 0.0473(13) Uani 1 1 d . . . . .
H28 H 0.7012 -0.1344 0.6701 0.057 Uiso 1 1 calc R . . . .
C29 C 0.8387(3) -0.0711(4) 0.66021(17) 0.0382(11) Uani 1 1 d . . . . .
H29 H 0.8587 -0.0575 0.6980 0.046 Uiso 1 1 calc R . . . .
C30 C 0.9010(3) -0.0463(3) 0.62153(16) 0.0268(9) Uani 1 1 d . . . . .
C31 C 0.8702(3) -0.0574(3) 0.56517(15) 0.0221(8) Uani 1 1 d . . . . .
C32 C 1.0324(3) 0.0184(3) 0.68720(16) 0.0314(10) Uani 1 1 d . . . . .
H32A H 1.0251 -0.0472 0.7106 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.9916 0.0802 0.6990 0.047 Uiso 1 1 calc GR . . . .
H32C H 1.1026 0.0415 0.6903 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.7154(3) 0.2362(3) 0.47300(15) 0.0211(8) Uani 1 1 d . . . . .
C34 C 0.6217(3) 0.2482(3) 0.50318(17) 0.0282(9) Uani 1 1 d . . . . .
C35 C 0.6546(4) 0.2588(5) 0.56488(19) 0.0455(13) Uani 1 1 d . . . . .
H35A H 0.6936 0.1926 0.5774 0.068 Uiso 1 1 calc GR . . . .
H35B H 0.5955 0.2643 0.5850 0.068 Uiso 1 1 calc GR . . . .
H35C H 0.6956 0.3263 0.5716 0.068 Uiso 1 1 calc GR . . . .
C36 C 0.5619(3) 0.1395(4) 0.4938(2) 0.0421(12) Uani 1 1 d . . . . .
H36A H 0.5407 0.1307 0.4545 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.5030 0.1425 0.5141 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.6038 0.0757 0.5068 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.5481(7) 0.3346(8) 0.4737(4) 0.030(2) Uani 0.5 1 d . U P A 1
H37A H 0.5798 0.4086 0.4744 0.045 Uiso 0.5 1 calc GR . P A 1
H37B H 0.4875 0.3383 0.4925 0.045 Uiso 0.5 1 calc GR . P A 1
H37C H 0.5306 0.3112 0.4355 0.045 Uiso 0.5 1 calc GR . P A 1
C38 C 0.3095(4) 0.5600(4) 0.2957(2) 0.0519(13) Uani 1 1 d . . . . .
H38A H 0.2617 0.5643 0.2627 0.078 Uiso 1 1 calc GR . . . .
H38B H 0.3424 0.6328 0.3022 0.078 Uiso 1 1 calc GR . . . .
H38C H 0.2742 0.5403 0.3274 0.078 Uiso 1 1 calc GR . . . .
C37A C 0.5705(8) 0.3589(8) 0.4910(4) 0.037(2) Uani 0.5 1 d . U P A 2
H37D H 0.6177 0.4201 0.5005 0.055 Uiso 0.5 1 calc GR . P A 2
H37E H 0.5136 0.3657 0.5128 0.055 Uiso 0.5 1 calc GR . P A 2
H37F H 0.5467 0.3630 0.4519 0.055 Uiso 0.5 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 O5 73.05(8) . .
O1 Tb1 O6 138.35(8) . .
O1 Tb1 O10 84.30(9) . .
O1 Tb1 O11 134.22(9) . .
O1 Tb1 O12 86.97(9) . .
O1 Tb1 N1 75.49(9) . .
O1 Tb1 N3 111.09(9) . .
O3 Tb1 O1 128.40(9) . .
O3 Tb1 O5 146.15(9) . .
O3 Tb1 O6 84.91(9) . .
O3 Tb1 O10 80.12(9) . .
O3 Tb1 O11 75.97(9) . .
O3 Tb1 O12 122.75(9) . .
O3 Tb1 N1 73.50(9) . .
O3 Tb1 N3 99.80(9) . .
O5 Tb1 Tb2 39.01(5) . .
O5 Tb1 O6 66.47(8) . .
O5 Tb1 O11 108.89(9) . .
O5 Tb1 O12 79.06(9) . .
O5 Tb1 N1 140.25(9) . .
O5 Tb1 N3 93.69(8) . .
O6 Tb1 O11 70.90(9) . .
O6 Tb1 O12 94.52(9) . .
O6 Tb1 N1 145.02(9) . .
O6 Tb1 N3 81.54(9) . .
O10 Tb1 O5 76.35(8) . .
O10 Tb1 O6 77.25(9) . .
O10 Tb1 O11 141.42(9) . .
O10 Tb1 O12 155.35(9) . .
O10 Tb1 N1 123.88(9) . .
O10 Tb1 N3 158.72(9) . .
O11 Tb1 Tb2 139.45(7) . .
O11 Tb1 N3 25.42(9) . .
O12 Tb1 O11 50.74(9) . .
O12 Tb1 N1 75.59(9) . .
O12 Tb1 N3 25.34(9) . .
N1 Tb1 O11 77.25(9) . .
N1 Tb1 N3 75.60(9) . .
O1 Tb2 O2 64.85(8) . .
O1 Tb2 O5 73.58(8) . .
O1 Tb2 O8 76.58(8) . 3_756
O1 Tb2 N2 150.82(9) . .
O2 Tb2 O8 120.96(8) . 3_756
O5 Tb2 O2 126.99(8) . .
O5 Tb2 O8 76.50(8) . 3_756
O5 Tb2 N2 77.27(9) . .
O7 Tb2 O1 89.15(8) 3_756 .
O7 Tb2 O1 138.08(8) . .
O7 Tb2 O2 74.22(9) 3_756 .
O7 Tb2 O2 75.73(9) . .
O7 Tb2 O5 146.76(8) . .
O7 Tb2 O5 137.70(8) 3_756 .
O7 Tb2 O7 66.09(10) . 3_756
O7 Tb2 O8 61.85(8) 3_756 3_756
O7 Tb2 O8 115.03(8) . 3_756
O7 Tb2 N2 113.93(9) 3_756 .
O7 Tb2 N2 70.41(9) . .
O9 Tb2 O1 92.48(9) . .
O9 Tb2 O2 71.79(9) . .
O9 Tb2 O5 78.92(9) . .
O9 Tb2 O7 88.16(9) . .
O9 Tb2 O7 141.45(9) . 3_756
O9 Tb2 O8 155.05(8) . 3_756
O9 Tb2 N2 80.50(10) . .
N2 Tb2 O2 136.50(9) . .
N2 Tb2 O8 98.07(10) . 3_756
Tb1 O1 Tb2 107.22(9) . .
C1 O1 Tb1 126.1(2) . .
C1 O1 Tb2 119.8(2) . .
C2 O2 Tb2 113.2(2) . .
C2 O2 C3 117.3(3) . .
C3 O2 Tb2 128.9(2) . .
C15 O3 Tb1 137.7(2) . .
C14 O4 C16 115.9(3) . .
Tb2 O5 Tb1 101.03(8) . .
C17 O5 Tb1 118.3(2) . .
C17 O5 Tb2 128.5(2) . .
C18 O6 Tb1 119.5(2) . .
C18 O6 C19 117.0(3) . .
C19 O6 Tb1 123.3(2) . .
Tb2 O7 Tb2 113.90(10) . 3_756
C31 O7 Tb2 127.9(2) . .
C31 O7 Tb2 118.2(2) . 3_756
C30 O8 Tb2 109.3(2) . 3_756
C30 O8 C32 115.3(3) . .
C32 O8 Tb2 131.6(2) . 3_756
C33 O9 Tb2 132.4(2) . .
C33 O10 Tb1 137.8(2) . .
N3 O11 Tb1 95.3(2) . .
N3 O12 Tb1 98.0(2) . .
C38 O14 H14 109.5 . .
C8 N1 Tb1 116.1(2) . .
C9 N1 Tb1 128.1(3) . .
C9 N1 C8 115.8(3) . .
C24 N2 Tb2 114.8(2) . .
C25 N2 Tb2 128.0(3) . .
C25 N2 C24 116.4(3) . .
O11 N3 Tb1 59.28(17) . .
O11 N3 O12 115.8(3) . .
O12 N3 Tb1 56.63(17) . .
O13 N3 Tb1 177.6(3) . .
O13 N3 O11 122.3(3) . .
O13 N3 O12 121.9(3) . .
O1 C1 C2 119.4(3) . .
O1 C1 C7 121.1(3) . .
C7 C1 C2 119.5(3) . .
O2 C2 C1 114.3(3) . .
O2 C2 C4 124.6(3) . .
C4 C2 C1 121.1(4) . .
O2 C3 H3A 109.5 . .
O2 C3 H3B 109.5 . .
O2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4 120.3 . .
C5 C4 C2 119.3(4) . .
C5 C4 H4 120.3 . .
C4 C5 H5 120.0 . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 120.0 . .
C5 C6 H6 119.5 . .
C5 C6 C7 120.9(4) . .
C7 C6 H6 119.5 . .
C1 C7 C6 119.0(3) . .
C1 C7 C8 118.6(3) . .
C6 C7 C8 122.2(3) . .
N1 C8 C7 108.6(3) . .
N1 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C7 C8 H8A 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N1 C9 H9 116.7 . .
N1 C9 C10 126.6(3) . .
C10 C9 H9 116.7 . .
C11 C10 C9 116.7(3) . .
C11 C10 C15 120.4(3) . .
C15 C10 C9 122.8(3) . .
C10 C11 H11 119.5 . .
C12 C11 C10 121.1(4) . .
C12 C11 H11 119.5 . .
C11 C12 H12 120.4 . .
C11 C12 C13 119.3(4) . .
C13 C12 H12 120.4 . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.8(4) . .
C14 C13 H13 119.6 . .
O4 C14 C15 121.0(3) . .
C13 C14 O4 117.6(3) . .
C13 C14 C15 121.2(3) . .
O3 C15 C10 122.6(3) . .
O3 C15 C14 120.3(3) . .
C10 C15 C14 117.1(3) . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 C18 120.6(3) . .
O5 C17 C23 122.7(3) . .
C18 C17 C23 116.7(3) . .
O6 C18 C17 114.2(3) . .
C20 C18 O6 123.1(3) . .
C20 C18 C17 122.7(3) . .
O6 C19 H19A 109.5 . .
O6 C19 H19B 109.5 . .
O6 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20 120.5 . .
C18 C20 C21 119.0(4) . .
C21 C20 H20 120.5 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.9(4) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.2 . .
C21 C22 C23 121.5(4) . .
C23 C22 H22 119.2 . .
C17 C23 C24 119.9(3) . .
C22 C23 C17 120.1(3) . .
C22 C23 C24 120.0(3) . .
N2 C24 C23 111.3(3) . .
N2 C24 H24A 109.4 . .
N2 C24 H24B 109.4 . .
C23 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
N2 C25 H25 117.5 . .
N2 C25 C26 125.0(4) . .
C26 C25 H25 117.5 . .
C27 C26 C25 119.6(4) . .
C31 C26 C25 121.2(4) . .
C31 C26 C27 119.1(4) . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 119.9 . .
C27 C28 H28 119.5 . .
C27 C28 C29 121.0(4) . .
C29 C28 H28 119.5 . .
C28 C29 H29 120.6 . .
C30 C29 C28 118.9(4) . .
C30 C29 H29 120.6 . .
O8 C30 C31 112.2(3) . .
C29 C30 O8 126.3(4) . .
C29 C30 C31 121.5(4) . .
O7 C31 C26 122.9(3) . .
O7 C31 C30 117.9(3) . .
C26 C31 C30 119.1(3) . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O9 C33 C34 115.7(3) . .
O10 C33 O9 124.3(3) . .
O10 C33 C34 120.0(3) . .
C33 C34 C37 110.8(4) . .
C35 C34 C33 108.3(3) . .
C35 C34 C37 120.5(5) . .
C36 C34 C33 107.2(3) . .
C36 C34 C35 108.1(4) . .
C36 C34 C37 101.0(5) . .
C37A C34 C33 111.7(5) . .
C37A C34 C35 101.7(5) . .
C37A C34 C36 119.4(5) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O14 C38 H38A 109.5 . .
O14 C38 H38B 109.5 . .
O14 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C37A H37D 109.5 . .
C34 C37A H37E 109.5 . .
C34 C37A H37F 109.5 . .
H37D C37A H37E 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 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 2.293(2) .
Tb1 O3 2.181(2) .
Tb1 O5 2.427(2) .
Tb1 O6 2.435(2) .
Tb1 O10 2.358(2) .
Tb1 O11 2.533(3) .
Tb1 O12 2.474(3) .
Tb1 N1 2.495(3) .
Tb1 N3 2.933(3) .
Tb2 O1 2.314(2) .
Tb2 O2 2.578(2) .
Tb2 O5 2.379(2) .
Tb2 O7 2.312(2) 3_756
Tb2 O7 2.289(2) .
Tb2 O8 2.640(3) 3_756
Tb2 O9 2.258(2) .
Tb2 N2 2.450(3) .
O1 C1 1.361(4) .
O2 C2 1.377(4) .
O2 C3 1.432(4) .
O3 C15 1.309(4) .
O4 C14 1.389(4) .
O4 C16 1.435(5) .
O5 C17 1.347(4) .
O6 C18 1.393(4) .
O6 C19 1.440(4) .
O7 Tb2 2.312(2) 3_756
O7 C31 1.328(4) .
O8 Tb2 2.640(3) 3_756
O8 C30 1.402(5) .
O8 C32 1.429(4) .
O9 C33 1.262(4) .
O10 C33 1.257(4) .
O11 N3 1.265(4) .
O12 N3 1.268(4) .
O13 N3 1.219(4) .
O14 H14 0.8400 .
O14 C38 1.400(6) .
N1 C8 1.483(5) .
N1 C9 1.286(5) .
N2 C24 1.457(5) .
N2 C25 1.293(5) .
C1 C2 1.396(5) .
C1 C7 1.393(5) .
C2 C4 1.390(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4 0.9500 .
C4 C5 1.387(6) .
C5 H5 0.9500 .
C5 C6 1.383(6) .
C6 H6 0.9500 .
C6 C7 1.403(5) .
C7 C8 1.501(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.457(5) .
C10 C11 1.408(5) .
C10 C15 1.414(5) .
C11 H11 0.9500 .
C11 C12 1.373(5) .
C12 H12 0.9500 .
C12 C13 1.395(5) .
C13 H13 0.9500 .
C13 C14 1.381(5) .
C14 C15 1.419(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.407(5) .
C17 C23 1.408(5) .
C18 C20 1.381(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.389(5) .
C21 H21 0.9500 .
C21 C22 1.368(6) .
C22 H22 0.9500 .
C22 C23 1.392(5) .
C23 C24 1.511(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25 0.9500 .
C25 C26 1.459(6) .
C26 C27 1.407(6) .
C26 C31 1.390(5) .
C27 H27 0.9500 .
C27 C28 1.370(6) .
C28 H28 0.9500 .
C28 C29 1.395(7) .
C29 H29 0.9500 .
C29 C30 1.361(6) .
C30 C31 1.405(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.535(5) .
C34 C35 1.535(6) .
C34 C36 1.530(6) .
C34 C37 1.554(10) .
C34 C37A 1.504(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
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
O14 H14 O4 0.84 2.57 3.149(5) 127.3 .
C16 H16C O3 0.98 2.23 2.864(5) 121.5 .
C32 H32A O12 0.98 2.32 3.085(5) 134.4 3_756
