data_sion1feb2
_audit_creation_date              2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C11 H10 N O7 Tb'
_chemical_formula_sum             'C11 H10 N O7 Tb'
_chemical_formula_weight          427.12
_chemical_melting_point           ?
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'

_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.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    13.388(3)
_cell_length_b                    6.6366(12)
_cell_length_c                    15.567(2)
_cell_angle_alpha                 90
_cell_angle_beta                  98.599(14)
_cell_angle_gamma                 90
_cell_volume                      1367.6(4)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     5339
_cell_measurement_temperature     293(2)
_cell_measurement_theta_max       30.375
_cell_measurement_theta_min       2.173
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     5.200
_exptl_absorpt_correction_T_max   0.7461
_exptl_absorpt_correction_T_min   0.5862
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.7857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             orange
_exptl_crystal_colour_primary     orange
_exptl_crystal_density_diffrn     2.074
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              816
_exptl_crystal_preparation        ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max           0.062
_exptl_crystal_size_mid           0.059
_exptl_crystal_size_min           0.024
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0666
_diffrn_reflns_av_unetI/netI      0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_number             15156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          30.539
_diffrn_reflns_theta_min          2.647
_diffrn_ambient_temperature       293(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 3034
_reflns_number_total              4070
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_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     ?
_refine_diff_density_max          0.910
_refine_diff_density_min          -1.001
_refine_diff_density_rms          0.234
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      225
_refine_ls_number_reflns          4070
_refine_ls_number_restraints      40
_refine_ls_R_factor_all           0.0681
_refine_ls_R_factor_gt            0.0369
_refine_ls_restrained_S_all       1.079
_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)+(0.0047P)²+2.2371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0495
_refine_ls_wR_factor_ref          0.0552
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-C2B \\sim N1-C3B
 with sigma of 0.02
 N1-C2A \\sim N1-C3A
 with sigma of 0.02
3. Restrained planarity
 C3A, C2A, N1, C1A
 with sigma of 0.1
 C3B, C2B, N1, C1B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C3B) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2B)
\\sim Ueq: with sigma of 0.0075 and sigma for terminal atoms of 0.015
Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C2B)=Sof(H2BA)=
 Sof(H2BB)=Sof(H2BC)=FVAR(1)
 Sof(O1B)=Sof(H1B)=Sof(H13)=1-FVAR(2)
 Sof(O1A)=Sof(H1A)=Sof(H14)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C13(H13), C1B(H1BA), C1A(H1AA)
6.b Idealised Me refined as rotating group:
 C3B(H3BA,H3BB,H3BC), C2B(H2BA,H2BB,H2BC), C3A(H3AA,H3AB,H3AC), C2A(H2AA,H2AB,
 H2AC)
6.c Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
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 0.33134(2) 0.57866(3) 0.28752(2) 0.00976(5) Uani 1 1 d . . . . .
 O7 O 0.7130(2) 1.0908(4) 0.67639(17) 0.0139(6) Uani 1 1 d . . . . .
 O8 O 0.6800(2) 0.7698(4) 0.67351(18) 0.0165(7) Uani 1 1 d . . . . .
 O9 O 0.1919(2) 0.5440(4) 0.3591(2) 0.0251(8) Uani 1 1 d . . . . .
 O2 O 0.4346(2) 0.6658(4) 0.4018(2) 0.0237(8) Uani 1 1 d . . . . .
 O11 O 0.1029(3) 0.2666(5) 0.3188(2) 0.0310(8) Uani 1 1 d . . . . .
 O3 O 0.4814(3) 0.4197(5) 0.2546(2) 0.0352(8) Uani 1 1 d . . . . .
 C6 C 0.6587(3) 0.9429(6) 0.6425(2) 0.0110(8) Uani 1 1 d . . . . .
 C4 C 0.5407(3) 0.8102(5) 0.5198(3) 0.0163(9) Uani 1 1 d . . . . .
 H4 H 0.5682 0.6837 0.5340 0.020 Uiso 1 1 calc R . . . .
 C5 C 0.5772(3) 0.9765(6) 0.5706(3) 0.0143(9) Uani 1 1 d . . . . .
 C10 C 0.1231(3) 0.4214(7) 0.3667(3) 0.0215(9) Uani 1 1 d . . . . .
 C3 C 0.4640(3) 0.8286(6) 0.4484(3) 0.0160(9) Uani 1 1 d . . . . .
 C12 C 0.0592(4) 0.4583(6) 0.4355(3) 0.0227(11) Uani 1 1 d . . . . .
 O1A O -0.0445(4) 0.1572(7) 0.4010(3) 0.0479(16) Uani 0.830(7) 1 d . U P A 1
 H1A H 0.0008 0.1283 0.3731 0.072 Uiso 0.830(7) 1 calc GR . P A 1
 O1B O -0.1333(19) 0.203(3) 0.5311(17) 0.052(8) Uani 0.170(7) 1 d . U P A 2
 H1B H -0.1581 0.2231 0.5754 0.078 Uiso 0.170(7) 1 calc GR . P A 2
 C14 C -0.0757(4) 0.3673(7) 0.5147(3) 0.0306(12) Uani 1 1 d . . . . .
 H14 H -0.1263 0.2781 0.5246 0.037 Uiso 0.830(7) 1 calc R . P A 1
 C13 C -0.0176(4) 0.3255(7) 0.4504(3) 0.0324(13) Uani 1 1 d . . . . .
 H13 H -0.0296 0.2092 0.4171 0.039 Uiso 0.170(7) 1 calc R . P A 2
 N1 N 0.6245(4) 0.2571(9) 0.3116(4) 0.0627(16) Uani 1 1 d D . . . .
 C1B C 0.5554(8) 0.3786(16) 0.3138(8) 0.042(3) Uani 0.589(11) 1 d . . P B 1
 H1BA H 0.5574 0.4500 0.3655 0.050 Uiso 0.589(11) 1 calc R . P B 1
 C3B C 0.7057(10) 0.196(2) 0.3789(10) 0.091(5) Uani 0.589(11) 1 d D U P B 1
 H3BA H 0.7112 0.2909 0.4260 0.136 Uiso 0.589(11) 1 calc GR . P B 1
 H3BB H 0.7681 0.1929 0.3556 0.136 Uiso 0.589(11) 1 calc GR . P B 1
 H3BC H 0.6916 0.0647 0.3998 0.136 Uiso 0.589(11) 1 calc GR . P B 1
 C2B C 0.6243(13) 0.145(2) 0.2281(10) 0.136(8) Uani 0.589(11) 1 d D U P B 1
 H2BA H 0.5918 0.0168 0.2315 0.205 Uiso 0.589(11) 1 calc GR . P B 1
 H2BB H 0.6926 0.1242 0.2181 0.205 Uiso 0.589(11) 1 calc GR . P B 1
 H2BC H 0.5884 0.2217 0.1810 0.205 Uiso 0.589(11) 1 calc GR . P B 1
 C1A C 0.5361(12) 0.279(2) 0.2633(11) 0.044(4) Uani 0.411(11) 1 d . . P B 2
 H1AA H 0.5129 0.1667 0.2308 0.053 Uiso 0.411(11) 1 calc R . P B 2
 C3A C 0.6552(15) 0.431(3) 0.3730(12) 0.091(7) Uani 0.411(11) 1 d D U P B 2
 H3AA H 0.6269 0.5540 0.3475 0.136 Uiso 0.411(11) 1 calc GR . P B 2
 H3AB H 0.7275 0.4417 0.3833 0.136 Uiso 0.411(11) 1 calc GR . P B 2
 H3AC H 0.6306 0.4078 0.4270 0.136 Uiso 0.411(11) 1 calc GR . P B 2
 C2A C 0.6791(17) 0.070(3) 0.3289(16) 0.097(8) Uani 0.411(11) 1 d D U P B 2
 H2AA H 0.6701 0.0213 0.3853 0.145 Uiso 0.411(11) 1 calc GR . P B 2
 H2AB H 0.7496 0.0930 0.3275 0.145 Uiso 0.411(11) 1 calc GR . P B 2
 H2AC H 0.6538 -0.0274 0.2856 0.145 Uiso 0.411(11) 1 calc GR . P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Tb1 O7 2.362(3) 3_676 ?
 Tb1 O7 2.439(3) 4_575 ?
 Tb1 O8 2.401(3) 3_666 ?
 Tb1 O8 2.682(3) 4_575 ?
 Tb1 O9 2.324(3) . ?
 Tb1 O2 2.162(3) . ?
 Tb1 O11 2.346(3) 2 ?
 Tb1 O3 2.391(3) . ?
 Tb1 C6 2.983(4) 4_575 ?
 O7 Tb1 2.439(3) 4_676 ?
 O7 Tb1 2.362(3) 3_676 ?
 O7 C6 1.287(4) . ?
 O8 Tb1 2.401(3) 3_666 ?
 O8 Tb1 2.682(3) 4_676 ?
 O8 C6 1.262(4) . ?
 O9 C10 1.248(5) . ?
 O2 C3 1.328(4) . ?
 O11 Tb1 2.346(3) 2_545 ?
 O11 C10 1.275(5) . ?
 O3 C1B 1.278(11) . ?
 O3 C1A 1.180(14) . ?
 C6 Tb1 2.983(4) 4_676 ?
 C6 C5 1.460(5) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.401(5) . ?
 C4 C3 1.401(6) . ?
 C5 C3 1.420(5) 3_676 ?
 C10 C12 1.487(6) . ?
 C3 C5 1.420(5) 3_676 ?
 C12 C14 1.392(6) 3_566 ?
 C12 C13 1.400(6) . ?
 O1A H1A 0.8200 . ?
 O1A C13 1.374(5) . ?
 O1B H1B 0.8200 . ?
 O1B C14 1.38(2) . ?
 C14 C12 1.392(6) 3_566 ?
 C14 H14 0.9300 . ?
 C14 C13 1.384(6) . ?
 C13 H13 0.9300 . ?
 N1 C1B 1.231(11) . ?
 N1 C3B 1.451(12) . ?
 N1 C2B 1.498(13) . ?
 N1 C1A 1.312(17) . ?
 N1 C3A 1.516(16) . ?
 N1 C2A 1.444(16) . ?
 C1B H1BA 0.9300 . ?
 C3B H3BA 0.9600 . ?
 C3B H3BB 0.9600 . ?
 C3B H3BC 0.9600 . ?
 C2B H2BA 0.9600 . ?
 C2B H2BB 0.9600 . ?
 C2B H2BC 0.9600 . ?
 C1A H1AA 0.9300 . ?
 C3A H3AA 0.9600 . ?
 C3A H3AB 0.9600 . ?
 C3A H3AC 0.9600 . ?
 C2A H2AA 0.9600 . ?
 C2A H2AB 0.9600 . ?
 C2A H2AC 0.9600 . ?

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
 O7 Tb1 O7 115.93(6) 3_676 4_575 ?
 O7 Tb1 O8 67.49(8) 3_676 4_575 ?
 O7 Tb1 O8 143.76(10) 3_676 3_666 ?
 O7 Tb1 O8 50.00(8) 4_575 4_575 ?
 O7 Tb1 O3 135.22(11) 3_676 . ?
 O7 Tb1 C6 91.75(9) 3_676 4_575 ?
 O7 Tb1 C6 24.97(9) 4_575 4_575 ?
 O8 Tb1 O7 71.11(9) 3_666 4_575 ?
 O8 Tb1 O8 117.28(7) 3_666 4_575 ?
 O8 Tb1 C6 94.24(9) 3_666 4_575 ?
 O8 Tb1 C6 25.02(9) 4_575 4_575 ?
 O9 Tb1 O7 79.11(10) . 4_575 ?
 O9 Tb1 O7 74.30(10) . 3_676 ?
 O9 Tb1 O8 72.43(10) . 3_666 ?
 O9 Tb1 O8 76.85(11) . 4_575 ?
 O9 Tb1 O11 143.48(11) . 2 ?
 O9 Tb1 O3 145.05(11) . . ?
 O9 Tb1 C6 76.74(11) . 4_575 ?
 O2 Tb1 O7 73.04(9) . 3_676 ?
 O2 Tb1 O7 167.05(10) . 4_575 ?
 O2 Tb1 O8 140.45(9) . 4_575 ?
 O2 Tb1 O8 96.11(9) . 3_666 ?
 O2 Tb1 O9 95.33(12) . . ?
 O2 Tb1 O11 100.20(13) . 2 ?
 O2 Tb1 O3 80.79(12) . . ?
 O2 Tb1 C6 164.40(10) . 4_575 ?
 O11 Tb1 O7 90.98(11) 2 4_575 ?
 O11 Tb1 O7 78.96(10) 2 3_676 ?
 O11 Tb1 O8 70.12(11) 2 4_575 ?
 O11 Tb1 O8 137.27(11) 2 3_666 ?
 O11 Tb1 O3 70.60(11) 2 . ?
 O11 Tb1 C6 79.73(12) 2 4_575 ?
 O3 Tb1 O7 97.01(11) . 4_575 ?
 O3 Tb1 O8 126.85(11) . 4_575 ?
 O3 Tb1 O8 73.49(11) . 3_666 ?
 O3 Tb1 C6 113.43(11) . 4_575 ?
 Tb1 O7 Tb1 114.79(10) 3_676 4_676 ?
 C6 O7 Tb1 101.9(2) . 4_676 ?
 C6 O7 Tb1 131.2(2) . 3_676 ?
 Tb1 O8 Tb1 105.30(9) 3_666 4_676 ?
 C6 O8 Tb1 90.9(2) . 4_676 ?
 C6 O8 Tb1 162.6(3) . 3_666 ?
 C10 O9 Tb1 140.1(3) . . ?
 C3 O2 Tb1 140.2(3) . . ?
 C10 O11 Tb1 140.5(3) . 2_545 ?
 C1B O3 Tb1 121.7(6) . . ?
 C1A O3 Tb1 148.3(8) . . ?
 O7 C6 Tb1 53.15(19) . 4_676 ?
 O7 C6 C5 120.6(3) . . ?
 O8 C6 Tb1 64.0(2) . 4_676 ?
 O8 C6 O7 117.2(3) . . ?
 O8 C6 C5 122.2(3) . . ?
 C5 C6 Tb1 173.7(3) . 4_676 ?
 C5 C4 H4 119.0 . . ?
 C3 C4 H4 119.0 . . ?
 C3 C4 C5 122.1(4) . . ?
 C4 C5 C6 118.0(3) . . ?
 C4 C5 C3 120.6(4) . 3_676 ?
 C3 C5 C6 121.4(3) 3_676 . ?
 O9 C10 O11 124.4(4) . . ?
 O9 C10 C12 118.3(4) . . ?
 O11 C10 C12 117.4(4) . . ?
 O2 C3 C4 119.0(4) . . ?
 O2 C3 C5 123.6(4) . 3_676 ?
 C4 C3 C5 117.4(3) . 3_676 ?
 C14 C12 C10 118.5(4) 3_566 . ?
 C14 C12 C13 119.3(4) 3_566 . ?
 C13 C12 C10 122.1(4) . . ?
 C13 O1A H1A 109.5 . . ?
 C14 O1B H1B 109.5 . . ?
 C12 C14 H14 119.7 3_566 . ?
 O1B C14 C12 126.8(10) . 3_566 ?
 O1B C14 C13 111.4(9) . . ?
 C13 C14 C12 120.6(4) . 3_566 ?
 C13 C14 H14 119.7 . . ?
 C12 C13 H13 120.0 . . ?
 O1A C13 C12 123.8(4) . . ?
 O1A C13 C14 116.0(4) . . ?
 C14 C13 C12 120.0(4) . . ?
 C14 C13 H13 120.0 . . ?
 C1B N1 C3B 130.3(11) . . ?
 C1B N1 C2B 116.5(10) . . ?
 C3B N1 C2B 113.1(10) . . ?
 C1A N1 C3A 114.3(11) . . ?
 C1A N1 C2A 126.3(14) . . ?
 C2A N1 C3A 117.0(13) . . ?
 O3 C1B H1BA 115.7 . . ?
 N1 C1B O3 128.6(12) . . ?
 N1 C1B H1BA 115.7 . . ?
 N1 C3B H3BA 109.5 . . ?
 N1 C3B H3BB 109.5 . . ?
 N1 C3B H3BC 109.5 . . ?
 H3BA C3B H3BB 109.5 . . ?
 H3BA C3B H3BC 109.5 . . ?
 H3BB C3B H3BC 109.5 . . ?
 N1 C2B H2BA 109.5 . . ?
 N1 C2B H2BB 109.5 . . ?
 N1 C2B H2BC 109.5 . . ?
 H2BA C2B H2BB 109.5 . . ?
 H2BA C2B H2BC 109.5 . . ?
 H2BB C2B H2BC 109.5 . . ?
 O3 C1A N1 130.2(16) . . ?
 O3 C1A H1AA 114.9 . . ?
 N1 C1A H1AA 114.9 . . ?
 N1 C3A H3AA 109.5 . . ?
 N1 C3A H3AB 109.5 . . ?
 N1 C3A H3AC 109.5 . . ?
 H3AA C3A H3AB 109.5 . . ?
 H3AA C3A H3AC 109.5 . . ?
 H3AB C3A H3AC 109.5 . . ?
 N1 C2A H2AA 109.5 . . ?
 N1 C2A H2AB 109.5 . . ?
 N1 C2A H2AC 109.5 . . ?
 H2AA C2A H2AB 109.5 . . ?
 H2AA C2A H2AC 109.5 . . ?
 H2AB C2A H2AC 109.5 . . ?

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_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Tb1 O7 C6 Tb1 -139.0(3) 3_676 . . 4_676 ?
 Tb1 O7 C6 O8 0.1(4) 4_676 . . . ?
 Tb1 O7 C6 O8 -138.9(3) 3_676 . . . ?
 Tb1 O7 C6 C5 42.0(5) 3_676 . . . ?
 Tb1 O7 C6 C5 -179.1(3) 4_676 . . . ?
 Tb1 O8 C6 Tb1 159.1(9) 3_666 . . 4_676 ?
 Tb1 O8 C6 O7 -0.1(3) 4_676 . . . ?
 Tb1 O8 C6 O7 159.0(7) 3_666 . . . ?
 Tb1 O8 C6 C5 179.1(3) 4_676 . . . ?
 Tb1 O8 C6 C5 -21.9(11) 3_666 . . . ?
 Tb1 O9 C10 O11 -11.4(8) . . . . ?
 Tb1 O9 C10 C12 169.4(3) . . . . ?
 Tb1 O2 C3 C4 -177.5(3) . . . . ?
 Tb1 O2 C3 C5 1.7(8) . . . 3_676 ?
 Tb1 O11 C10 O9 9.8(8) 2_545 . . . ?
 Tb1 O11 C10 C12 -171.0(3) 2_545 . . . ?
 Tb1 O3 C1B N1 160.2(7) . . . . ?
 Tb1 O3 C1A N1 -103.3(19) . . . . ?
 O7 C6 C5 C4 161.4(4) . . . . ?
 O7 C6 C5 C3 -18.2(6) . . . 3_676 ?
 O8 C6 C5 C4 -17.7(6) . . . . ?
 O8 C6 C5 C3 162.7(4) . . . 3_676 ?
 O9 C10 C12 C14 3.0(7) . . . 3_566 ?
 O9 C10 C12 C13 -178.1(5) . . . . ?
 O11 C10 C12 C14 -176.2(5) . . . 3_566 ?
 O11 C10 C12 C13 2.7(7) . . . . ?
 C5 C4 C3 O2 178.4(4) . . . . ?
 C5 C4 C3 C5 -0.9(7) . . . 3_676 ?
 C10 C12 C13 O1A -3.6(9) . . . . ?
 C10 C12 C13 C14 -179.4(5) . . . . ?
 C3 C4 C5 C6 -178.7(4) . . . . ?
 C3 C4 C5 C3 0.9(7) . . . 3_676 ?
 C12 C14 C13 C12 0.5(9) 3_566 . . . ?
 C12 C14 C13 O1A -175.6(5) 3_566 . . . ?
 O1B C14 C13 C12 -168.2(14) . . . . ?
 C14 C12 C13 O1A 175.3(6) 3_566 . . . ?
 C14 C12 C13 C14 -0.5(9) 3_566 . . . ?
 C3B N1 C1B O3 -175.2(11) . . . . ?
 C2B N1 C1B O3 1.7(15) . . . . ?
 C3A N1 C1A O3 8(2) . . . . ?
 C2A N1 C1A O3 169.4(16) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'
