# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1n2f49
_database_code_depnum_ccdc_archive 'CCDC 1521670'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_audit_creation_date             2016-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C168 H96 O60 Tb6), C2 H4 N4, C2 H8 N'
_chemical_formula_sum            'C32 H28 N5 O10 Tb'
_chemical_formula_weight         801.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Tb'
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      hexagonal
_space_group_IT_number           181
_space_group_name_H-M_alt        'P 64 2 2'
_space_group_name_Hall           'P 64 2c (0 0 -1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'

_cell_length_a                   15.1834(4)
_cell_length_b                   15.1834(4)
_cell_length_c                   26.5282(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5296.3(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8680
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   75.00   1.0000   45.7300
omega____ theta____ kappa____ phi______ frames
    -       18.4204    0.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00    2.00   1.0000   45.7300
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00  -44.00   1.0000   45.7300
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -77.0000  -90.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0442181000
_diffrn_orient_matrix_UB_12      -0.0479749000
_diffrn_orient_matrix_UB_13      0.0038274000
_diffrn_orient_matrix_UB_21      -0.0226406000
_diffrn_orient_matrix_UB_22      0.0080044000
_diffrn_orient_matrix_UB_23      -0.0216063000
_diffrn_orient_matrix_UB_31      0.0209549000
_diffrn_orient_matrix_UB_32      -0.0232918000
_diffrn_orient_matrix_UB_33      -0.0152947000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2770
_reflns_number_total             3121
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         1.030
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 1004 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+21.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1B_$1-H19
 2.1 with sigma of 0.02
 N10-O
 2.9 with sigma of 0.001
 C3-N4
 1.47 with sigma of 0.01
 C3-C1
 2.28 with sigma of 0.01
 N4-C3 = N4-C1
 1.41 with sigma of 0.01
 N10-N10_$2
 2.1 with sigma of 0.01
 N2-N10 = N10-C0AA = N10-C1AA
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim N4 \\sim C3: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) N2(0.5) H2(0.5) C0AA(0.5) H0AA(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) N4(0.5) H4A(0.5) H4B(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5)
5.a Riding coordinates:
 N4(H4A,H4B)
5.b Ternary CH refined with riding coordinates:
 N2(H2), C0AA(H0AA)
5.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
5.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C22(H22), C23(H23), C30(H30), C31(H31), C(H), C2AA(H2AA)
5.e X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
5.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.5000 0.5000 1.08869(2) 0.02562(19) Uani 1 2 d S T P . .
O1AA O 0.5715(6) 0.4389(6) 1.0231(2) 0.0453(17) Uani 1 1 d . . . . .
C7 C 0.4830(7) 0.3641(7) 1.0090(3) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.2287(7) -0.2000(7) 0.8352(4) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.4587(7) 0.0980(6) 0.8560(3) 0.070(3) Uani 1 1 d . . . . .
O O 0.4148(4) 0.3574(6) 1.0311(3) 0.059(2) Uani 1 1 d D . . . .
O12 O 0.1149(6) -0.3327(5) 0.7806(3) 0.0430(17) Uani 1 1 d . . . . .
C13 C 0.3812(9) 0.0003(10) 0.8516(4) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.2588(9) -0.1642(9) 0.8828(4) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.2279 -0.2075 0.9100 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3743(9) 0.1467(10) 0.9184(5) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.3105 0.0939 0.9091 0.075 Uiso 1 1 calc DR . . . .
C20 C 0.4595(9) 0.1588(9) 0.8948(5) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.4759(8) 0.2945(8) 0.9691(4) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.3832(9) 0.2131(8) 0.9560(5) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.3252 0.2027 0.9730 0.067 Uiso 1 1 calc R . . . .
C23 C 0.5602(9) 0.3077(8) 0.9444(4) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.6236 0.3620 0.9530 0.063 Uiso 1 1 calc R . . . .
O27 O 0.1062(6) -0.3650(5) 0.8628(3) 0.0451(19) Uani 1 1 d . . . . .
C29 C 0.1432(7) -0.3068(7) 0.8250(4) 0.034(2) Uani 1 1 d . . . . .
C30 C 0.3350(10) -0.0638(9) 0.8917(4) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.3543 -0.0406 0.9245 0.070 Uiso 1 1 calc R . . . .
C31 C 0.2799(10) -0.1361(8) 0.7955(4) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.2633 -0.1607 0.7627 0.065 Uiso 1 1 calc R . . . .
C1AA C 0.1725(5) 0.3451(9) 1.0000 0.039(3) Uani 1 2 d DS T P . .
N6 N 0.2201(4) 0.4402(9) 1.0000 0.040(3) Uani 1 2 d S T P . .
H6A H 0.2819 0.4729 1.0105 0.048 Uiso 0.5 1 calc R . . . .
H6B H 0.1910 0.4729 0.9895 0.048 Uiso 0.5 1 calc R . . . .
N10 N 0.1992(5) 0.2751(6) 1.0143(5) 0.077(4) Uani 1 1 d D . . . .
C C 0.5528(10) 0.2401(9) 0.9059(5) 0.063(4) Uani 1 1 d . . . . .
H H 0.6104 0.2508 0.8884 0.075 Uiso 1 1 calc R . . . .
C2AA C 0.3544(11) -0.0374(8) 0.8031(4) 0.057(3) Uani 1 1 d . . . . .
H2AA H 0.3871 0.0045 0.7756 0.068 Uiso 1 1 calc R . . . .
N2 N 0.1439(16) 0.1822(13) 0.9915(11) 0.070(7) Uani 0.5 1 d D . . . .
H2 H 0.1563 0.1249 0.9938 0.084 Uiso 0.5 1 calc R . . . .
C0AA C 0.1185(17) 0.1787(14) 1.0239(11) 0.061(8) Uani 0.5 1 d D U . . .
H0AA H 0.1207 0.1210 1.0392 0.073 Uiso 0.5 1 calc R . . . .
C3 C 0.006(3) -0.094(3) 0.7884(14) 0.121(9) Uani 0.5 1 d D U . A -1
H3A H 0.0121 -0.1451 0.8070 0.182 Uiso 0.5 1 calc R . . A -1
H3B H -0.0362 -0.0749 0.8070 0.182 Uiso 0.5 1 calc R . . A -1
H3C H -0.0255 -0.1218 0.7564 0.182 Uiso 0.5 1 calc R . . A -1
N4 N 0.104(2) -0.007(3) 0.7807(13) 0.130(8) Uani 0.5 1 d D U . . .
H4A H 0.1448 0.0227 0.8102 0.156 Uiso 0.5 1 d R . . A .
H4B H 0.1410 -0.0296 0.7591 0.156 Uiso 0.5 1 d R . . . .
C1 C 0.094(3) 0.066(2) 0.7536(15) 0.118(9) Uani 0.5 1 d D U . A .
H1A H 0.0907 0.0517 0.7182 0.176 Uiso 0.5 1 calc GR . . . .
H1B H 0.1512 0.1322 0.7603 0.176 Uiso 0.5 1 calc DGR . . . .
H1C H 0.0326 0.0649 0.7638 0.176 Uiso 0.5 1 calc GR . . . .


_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 O1AA 2.463(6) 4_665 ?
Tb1 O1AA 2.463(6) . ?
Tb1 C7 2.873(9) 4_665 ?
Tb1 C7 2.873(9) . ?
Tb1 O 2.427(7) 4_665 ?
Tb1 O 2.427(7) . ?
Tb1 O12 2.347(7) 3 ?
Tb1 O12 2.347(7) 6_665 ?
Tb1 O27 2.270(7) 7_557 ?
Tb1 O27 2.270(7) 11_667 ?
O1AA C7 1.306(12) . ?
C7 O 1.150(10) . ?
C7 C21 1.462(13) . ?
C8 C18 1.359(14) . ?
C8 C29 1.511(13) . ?
C8 C31 1.379(14) . ?
O9 C13 1.362(15) . ?
O9 C20 1.377(13) . ?
O12 Tb1 2.347(7) 2_544 ?
O12 C29 1.249(11) . ?
C13 C30 1.375(16) . ?
C13 C2AA 1.383(15) . ?
C18 H18 0.9300 . ?
C18 C30 1.398(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(16) . ?
C19 C22 1.376(15) . ?
C20 C 1.368(16) . ?
C21 C22 1.374(14) . ?
C21 C23 1.361(14) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C 1.413(15) . ?
O27 Tb1 2.270(7) 7_557 ?
O27 C29 1.268(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C2AA 1.368(15) . ?
C1AA N6 1.251(16) . ?
C1AA N10 1.365(9) . ?
C1AA N10 1.365(9) 11_557 ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N10 N2 1.369(12) . ?
N10 C0AA 1.385(13) . ?
C H 0.9300 . ?
C2AA H2AA 0.9300 . ?
N2 N2 1.66(5) 11_557 ?
N2 H2 0.9800 . ?
N2 C0AA 1.31(3) 11_557 ?
C0AA N2 1.31(3) 11_557 ?
C0AA C0AA 1.55(6) 11_557 ?
C0AA H0AA 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N4 1.435(10) . ?
N4 H4A 0.9587 . ?
N4 H4B 0.9730 . ?
N4 C1 1.398(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
O1AA Tb1 O1AA 90.2(4) . 4_665 ?
O1AA Tb1 C7 27.0(3) . . ?
O1AA Tb1 C7 81.5(3) 4_665 . ?
O1AA Tb1 C7 27.0(3) 4_665 4_665 ?
O1AA Tb1 C7 81.5(3) . 4_665 ?
C7 Tb1 C7 85.3(4) 4_665 . ?
O Tb1 O1AA 75.7(2) . 4_665 ?
O Tb1 O1AA 50.1(2) 4_665 4_665 ?
O Tb1 O1AA 50.1(2) . . ?
O Tb1 O1AA 75.7(2) 4_665 . ?
O Tb1 C7 89.7(3) . 4_665 ?
O Tb1 C7 23.1(2) . . ?
O Tb1 C7 89.7(3) 4_665 . ?
O Tb1 C7 23.1(2) 4_665 4_665 ?
O Tb1 O 102.0(4) 4_665 . ?
O12 Tb1 O1AA 132.8(3) 3 . ?
O12 Tb1 O1AA 73.9(3) 3 4_665 ?
O12 Tb1 O1AA 73.9(3) 6_665 . ?
O12 Tb1 O1AA 132.8(3) 6_665 4_665 ?
O12 Tb1 C7 105.8(3) 6_665 4_665 ?
O12 Tb1 C7 105.8(3) 3 . ?
O12 Tb1 C7 98.4(3) 6_665 . ?
O12 Tb1 C7 98.4(3) 3 4_665 ?
O12 Tb1 O 82.7(2) 3 . ?
O12 Tb1 O 119.0(2) 3 4_665 ?
O12 Tb1 O 119.0(2) 6_665 . ?
O12 Tb1 O 82.7(2) 6_665 4_665 ?
O12 Tb1 O12 146.9(4) 6_665 3 ?
O27 Tb1 O1AA 89.0(3) 11_667 4_665 ?
O27 Tb1 O1AA 144.9(3) 11_667 . ?
O27 Tb1 O1AA 144.9(3) 7_557 4_665 ?
O27 Tb1 O1AA 89.0(3) 7_557 . ?
O27 Tb1 C7 82.0(3) 11_667 4_665 ?
O27 Tb1 C7 166.6(3) 7_557 4_665 ?
O27 Tb1 C7 82.0(3) 7_557 . ?
O27 Tb1 C7 166.6(3) 11_667 . ?
O27 Tb1 O 77.0(3) 11_667 4_665 ?
O27 Tb1 O 77.0(3) 7_557 . ?
O27 Tb1 O 159.7(3) 7_557 4_665 ?
O27 Tb1 O 159.7(3) 11_667 . ?
O27 Tb1 O12 80.3(3) 7_557 6_665 ?
O27 Tb1 O12 81.1(3) 7_557 3 ?
O27 Tb1 O12 80.3(3) 11_667 3 ?
O27 Tb1 O12 81.1(3) 11_667 6_665 ?
O27 Tb1 O27 111.0(4) 11_667 7_557 ?
C7 O1AA Tb1 94.3(5) . . ?
O1AA C7 Tb1 58.8(4) . . ?
O1AA C7 C21 120.6(8) . . ?
O C7 Tb1 56.1(5) . . ?
O C7 O1AA 114.9(8) . . ?
O C7 C21 124.6(9) . . ?
C21 C7 Tb1 178.8(7) . . ?
C18 C8 C29 122.1(9) . . ?
C18 C8 C31 118.0(10) . . ?
C31 C8 C29 119.8(10) . . ?
C13 O9 C20 120.5(9) . . ?
C7 O Tb1 100.8(6) . . ?
C29 O12 Tb1 124.2(6) . 2_544 ?
O9 C13 C30 124.1(10) . . ?
O9 C13 C2AA 116.5(10) . . ?
C30 C13 C2AA 119.1(12) . . ?
C8 C18 H18 119.2 . . ?
C8 C18 C30 121.5(10) . . ?
C30 C18 H18 119.2 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C22 119.7(11) . . ?
C22 C19 H19 120.1 . . ?
C19 C20 O9 124.3(11) . . ?
C19 C20 C 120.4(11) . . ?
C C20 O9 115.1(10) . . ?
C22 C21 C7 120.4(9) . . ?
C23 C21 C7 121.2(9) . . ?
C23 C21 C22 118.4(10) . . ?
C19 C22 H22 119.2 . . ?
C21 C22 C19 121.5(11) . . ?
C21 C22 H22 119.2 . . ?
C21 C23 H23 119.5 . . ?
C21 C23 C 120.9(10) . . ?
C C23 H23 119.5 . . ?
C29 O27 Tb1 160.9(7) . 7_557 ?
O12 C29 C8 118.9(9) . . ?
O12 C29 O27 124.4(9) . . ?
O27 C29 C8 116.7(9) . . ?
C13 C30 C18 119.4(11) . . ?
C13 C30 H30 120.3 . . ?
C18 C30 H30 120.3 . . ?
C8 C31 H31 119.2 . . ?
C2AA C31 C8 121.6(10) . . ?
C2AA C31 H31 119.2 . . ?
N6 C1AA N10 132.3(4) . . ?
N6 C1AA N10 132.3(4) . 11_557 ?
N10 C1AA N10 95.3(9) . 11_557 ?
C1AA N6 H6A 120.0 . . ?
C1AA N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C1AA N10 N2 114.3(12) . . ?
C1AA N10 C0AA 115.1(14) . . ?
N2 N10 C0AA 39.6(13) . . ?
C20 C C23 118.8(11) . . ?
C20 C H 120.6 . . ?
C23 C H 120.6 . . ?
C13 C2AA H2AA 120.0 . . ?
C31 C2AA C13 120.1(11) . . ?
C31 C2AA H2AA 120.0 . . ?
N10 N2 N2 88.6(15) . 11_557 ?
N10 N2 H2 126.6 . . ?
N2 N2 H2 126.6 11_557 . ?
C0AA N2 N10 105.2(16) 11_557 . ?
C0AA N2 N2 34.0(15) 11_557 11_557 ?
C0AA N2 H2 126.6 11_557 . ?
N10 C0AA C0AA 92.9(16) . 11_557 ?
N10 C0AA H0AA 127.8 . . ?
N2 C0AA N10 104(2) 11_557 . ?
N2 C0AA C0AA 36.9(17) 11_557 11_557 ?
N2 C0AA H0AA 127.8 11_557 . ?
C0AA C0AA H0AA 127.8 11_557 . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
C3 N4 H4A 116.6 . . ?
C3 N4 H4B 106.1 . . ?
H4A N4 H4B 107.5 . . ?
C1 N4 C3 109.1(13) . . ?
C1 N4 H4A 110.1 . . ?
C1 N4 H4B 106.8 . . ?
N4 C1 H1A 109.5 . . ?
N4 C1 H1B 109.5 . . ?
N4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 O1AA C7 O -0.7(9) . . . . ?
Tb1 O1AA C7 C21 -178.8(8) . . . . ?
Tb1 O12 C29 C8 171.2(6) 2_544 . . . ?
Tb1 O12 C29 O27 -7.4(14) 2_544 . . . ?
Tb1 O27 C29 C8 166.9(15) 7_557 . . . ?
Tb1 O27 C29 O12 -14(3) 7_557 . . . ?
O1AA C7 O Tb1 0.7(10) . . . . ?
O1AA C7 C21 C22 176.9(10) . . . . ?
O1AA C7 C21 C23 -2.4(15) . . . . ?
C7 C21 C22 C19 179.7(11) . . . . ?
C7 C21 C23 C 180.0(11) . . . . ?
C8 C18 C30 C13 0(2) . . . . ?
C8 C31 C2AA C13 1(2) . . . . ?
O9 C13 C30 C18 -177.4(12) . . . . ?
O9 C13 C2AA C31 177.5(12) . . . . ?
O9 C20 C C23 178.7(12) . . . . ?
O C7 C21 C22 -1.0(17) . . . . ?
O C7 C21 C23 179.6(11) . . . . ?
C13 O9 C20 C19 -27(2) . . . . ?
C13 O9 C20 C 159.0(13) . . . . ?
C18 C8 C29 O12 175.3(10) . . . . ?
C18 C8 C29 O27 -6.0(15) . . . . ?
C18 C8 C31 C2AA -4.1(18) . . . . ?
C19 C20 C C23 4(2) . . . . ?
C20 O9 C13 C30 -38.5(19) . . . . ?
C20 O9 C13 C2AA 146.9(13) . . . . ?
C20 C19 C22 C21 3(2) . . . . ?
C21 C7 O Tb1 178.8(8) . . . . ?
C21 C23 C C20 -2(2) . . . . ?
C22 C19 C20 O9 -178.5(13) . . . . ?
C22 C19 C20 C -4(2) . . . . ?
C22 C21 C23 C 0.6(18) . . . . ?
C23 C21 C22 C19 -1.0(19) . . . . ?
C29 C8 C18 C30 -177.2(11) . . . . ?
C29 C8 C31 C2AA 176.8(12) . . . . ?
C30 C13 C2AA C31 3(2) . . . . ?
C31 C8 C18 C30 3.8(17) . . . . ?
C31 C8 C29 O12 -5.7(15) . . . . ?
C31 C8 C29 O27 173.0(10) . . . . ?
C1AA N10 N2 N2 -51(2) . . . 11_557 ?
C1AA N10 N2 C0AA -21(3) . . . 11_557 ?
C1AA N10 C0AA N2 9(3) . . . 11_557 ?
C1AA N10 C0AA C0AA 45(3) . . . 11_557 ?
N6 C1AA N10 N2 -155.9(14) . . . . ?
N6 C1AA N10 C0AA 160.3(15) . . . . ?
N10 C1AA N10 N2 24.1(14) 11_557 . . . ?
N10 C1AA N10 C0AA -19.7(15) 11_557 . . . ?
C2AA C13 C30 C18 -3(2) . . . . ?
N2 N10 C0AA N2 -89(3) . . . 11_557 ?
N2 N10 C0AA C0AA -54(2) . . . 11_557 ?
C0AA N10 N2 N2 50(3) . . . 11_557 ?
C0AA N10 N2 C0AA 80(4) . . . 11_557 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
