# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1510310'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 N24 O24 Y2'
_chemical_formula_weight         1823.26

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   17.694(3)
_cell_length_b                   17.694(3)
_cell_length_c                   21.240(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5758.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10407
_cell_measurement_theta_min      1.6387
_cell_measurement_theta_max      27.4804

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22641
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.45
_reflns_number_total             4292
_reflns_number_gt                2910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1900P)²+8.0700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     190
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.3213
_refine_ls_wR_factor_gt          0.2891
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Y1 Y 0.3333 0.6667 0.44892(4) 0.0429(3) Uani 1 3 d SD . .
O2 O 0.4432(3) 0.7006(3) 0.37025(18) 0.0539(9) Uani 1 1 d U . .
O1 O 0.4083(3) 0.5845(3) 0.4303(3) 0.0793(15) Uani 1 1 d . . .
O1W O 0.2761(3) 0.5508(3) 0.5178(2) 0.0602(11) Uani 1 1 d D . .
N2 N 0.4617(3) 0.6290(3) 0.6136(2) 0.0560(12) Uani 1 1 d . . .
C1 C 0.4513(4) 0.6599(4) 0.6674(3) 0.0583(14) Uani 1 1 d . . .
H1 H 0.4638 0.7176 0.6687 0.070 Uiso 1 1 calc R . .
N3 N 0.2689(5) 0.4007(4) 0.5505(3) 0.0814(17) Uani 1 1 d . . .
N4 N 0.4496(4) 0.4177(4) 0.4710(2) 0.0656(14) Uani 1 1 d . . .
C9 C 0.3007(6) 0.2814(6) 0.5471(4) 0.084(2) Uani 1 1 d . . .
H9 H 0.3383 0.2606 0.5374 0.100 Uiso 1 1 calc R . .
O3 O 0.5254(4) 0.6437(5) 0.3657(3) 0.108(2) Uani 1 1 d . . .
N1 N 0.4633(4) 0.6482(4) 0.3872(3) 0.0745(15) Uani 1 1 d U . .
C5 C 0.4447(5) 0.5470(5) 0.6124(3) 0.0723(19) Uani 1 1 d . . .
C12 C 0.1939(7) 0.3446(6) 0.5662(5) 0.093(3) Uani 1 1 d . . .
H12 H 0.1544 0.3641 0.5728 0.111 Uiso 1 1 calc R . .
C6 C 0.4626(5) 0.5123(5) 0.5510(3) 0.0636(16) Uani 1 1 d . . .
C10 C 0.2209(9) 0.2267(8) 0.5644(6) 0.120(4) Uani 1 1 d . . .
H10 H 0.2046 0.1683 0.5694 0.144 Uiso 1 1 calc R . .
C8 C 0.3310(5) 0.3720(5) 0.5430(3) 0.0699(16) Uani 1 1 d U . .
C7 C 0.4248(6) 0.4418(6) 0.5226(4) 0.084(2) Uani 1 1 d U . .
C2 C 0.4224(5) 0.6100(6) 0.7229(4) 0.082(2) Uani 1 1 d . . .
H2 H 0.4200 0.6350 0.7608 0.099 Uiso 1 1 calc R . .
C4 C 0.4053(6) 0.4860(7) 0.6609(4) 0.092(2) Uani 1 1 d . . .
H4 H 0.3857 0.4268 0.6561 0.111 Uiso 1 1 calc R . .
C11 C 0.1606(9) 0.2509(7) 0.5754(5) 0.117(3) Uani 1 1 d . . .
H11 H 0.1035 0.2120 0.5876 0.140 Uiso 1 1 calc R . .
C3 C 0.3980(7) 0.5240(8) 0.7193(4) 0.102(3) Uani 1 1 d . . .
H3 H 0.3763 0.4891 0.7549 0.123 Uiso 1 1 calc R . .
H1WA H 0.310(4) 0.536(7) 0.537(4) 0.153 Uiso 1 1 d D . .
H1WB H 0.235(5) 0.540(7) 0.543(4) 0.153 Uiso 1 1 d D . .


_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
Y1 O1W 2.301(4) 3_565 ?
Y1 O1W 2.301(4) 2_665 ?
Y1 O1W 2.301(4) . ?
Y1 O2 2.401(4) 2_665 ?
Y1 O2 2.401(4) 3_565 ?
Y1 O2 2.401(4) . ?
Y1 O1 2.442(5) 3_565 ?
Y1 O1 2.442(5) 2_665 ?
Y1 O1 2.442(5) . ?
Y1 N1 2.804(6) 2_665 ?
Y1 N1 2.804(6) 3_565 ?
Y1 N1 2.804(6) . ?
O2 N1 1.202(7) . ?
O1 N1 1.399(8) . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.84(2) . ?
N2 C1 1.319(7) . ?
N2 C5 1.327(9) . ?
C1 C2 1.406(10) . ?
C1 H1 0.9300 . ?
N3 C12 1.241(11) . ?
N3 C8 1.432(9) . ?
N4 C7 1.328(11) . ?
N4 C6 1.496(9) 7_666 ?
C9 C10 1.303(14) . ?
C9 C8 1.417(11) . ?
C9 H9 0.9300 . ?
O3 N1 1.229(8) . ?
C5 C4 1.400(11) . ?
C5 C6 1.540(10) . ?
C12 C11 1.469(13) . ?
C12 H12 0.9300 . ?
C6 C7 1.240(12) . ?
C6 N4 1.496(9) 7_666 ?
C10 C11 1.355(15) . ?
C10 H10 0.9300 . ?
C8 C7 1.555(11) . ?
C2 C3 1.360(14) . ?
C2 H2 0.9300 . ?
C4 C3 1.446(12) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?

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
O1W Y1 O1W 83.83(18) 3_565 2_665 ?
O1W Y1 O1W 83.83(18) 3_565 . ?
O1W Y1 O1W 83.83(18) 2_665 . ?
O1W Y1 O2 84.42(15) 3_565 2_665 ?
O1W Y1 O2 127.31(15) 2_665 2_665 ?
O1W Y1 O2 145.04(14) . 2_665 ?
O1W Y1 O2 127.31(15) 3_565 3_565 ?
O1W Y1 O2 145.04(14) 2_665 3_565 ?
O1W Y1 O2 84.42(15) . 3_565 ?
O2 Y1 O2 76.91(15) 2_665 3_565 ?
O1W Y1 O2 145.04(14) 3_565 . ?
O1W Y1 O2 84.42(15) 2_665 . ?
O1W Y1 O2 127.31(15) . . ?
O2 Y1 O2 76.91(15) 2_665 . ?
O2 Y1 O2 76.91(15) 3_565 . ?
O1W Y1 O1 72.59(17) 3_565 3_565 ?
O1W Y1 O1 149.77(19) 2_665 3_565 ?
O1W Y1 O1 75.22(16) . 3_565 ?
O2 Y1 O1 69.86(16) 2_665 3_565 ?
O2 Y1 O1 54.74(17) 3_565 3_565 ?
O2 Y1 O1 125.65(16) . 3_565 ?
O1W Y1 O1 75.22(16) 3_565 2_665 ?
O1W Y1 O1 72.59(17) 2_665 2_665 ?
O1W Y1 O1 149.77(19) . 2_665 ?
O2 Y1 O1 54.74(17) 2_665 2_665 ?
O2 Y1 O1 125.65(16) 3_565 2_665 ?
O2 Y1 O1 69.86(16) . 2_665 ?
O1 Y1 O1 117.42(7) 3_565 2_665 ?
O1W Y1 O1 149.77(18) 3_565 . ?
O1W Y1 O1 75.22(16) 2_665 . ?
O1W Y1 O1 72.59(17) . . ?
O2 Y1 O1 125.65(16) 2_665 . ?
O2 Y1 O1 69.86(16) 3_565 . ?
O2 Y1 O1 54.74(17) . . ?
O1 Y1 O1 117.42(7) 3_565 . ?
O1 Y1 O1 117.42(7) 2_665 . ?
O1W Y1 N1 75.66(17) 3_565 2_665 ?
O1W Y1 N1 102.41(17) 2_665 2_665 ?
O1W Y1 N1 157.65(17) . 2_665 ?
O2 Y1 N1 25.21(15) 2_665 2_665 ?
O2 Y1 N1 100.90(16) 3_565 2_665 ?
O2 Y1 N1 74.93(17) . 2_665 ?
O1 Y1 N1 90.05(18) 3_565 2_665 ?
O1 Y1 N1 29.92(17) 2_665 2_665 ?
O1 Y1 N1 129.68(19) . 2_665 ?
O1W Y1 N1 102.41(17) 3_565 3_565 ?
O1W Y1 N1 157.65(17) 2_665 3_565 ?
O1W Y1 N1 75.66(17) . 3_565 ?
O2 Y1 N1 74.93(17) 2_665 3_565 ?
O2 Y1 N1 25.21(15) 3_565 3_565 ?
O2 Y1 N1 100.90(16) . 3_565 ?
O1 Y1 N1 29.92(17) 3_565 3_565 ?
O1 Y1 N1 129.68(19) 2_665 3_565 ?
O1 Y1 N1 90.05(18) . 3_565 ?
N1 Y1 N1 99.93(15) 2_665 3_565 ?
O1W Y1 N1 157.65(18) 3_565 . ?
O1W Y1 N1 75.66(17) 2_665 . ?
O1W Y1 N1 102.41(16) . . ?
O2 Y1 N1 100.90(16) 2_665 . ?
O2 Y1 N1 74.93(17) 3_565 . ?
O2 Y1 N1 25.21(15) . . ?
O1 Y1 N1 129.68(19) 3_565 . ?
O1 Y1 N1 90.05(18) 2_665 . ?
O1 Y1 N1 29.92(17) . . ?
N1 Y1 N1 99.93(15) 2_665 . ?
N1 Y1 N1 99.93(15) 3_565 . ?
N1 O2 Y1 96.5(4) . . ?
N1 O1 Y1 89.5(3) . . ?
Y1 O1W H1WA 120(4) . . ?
Y1 O1W H1WB 123(5) . . ?
H1WA O1W H1WB 108(5) . . ?
C1 N2 C5 117.9(6) . . ?
N2 C1 C2 123.2(7) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C12 N3 C8 116.8(7) . . ?
C7 N4 C6 111.4(6) . 7_666 ?
C10 C9 C8 120.9(8) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
O2 N1 O3 123.9(7) . . ?
O2 N1 O1 117.6(5) . . ?
O3 N1 O1 118.3(6) . . ?
O2 N1 Y1 58.3(3) . . ?
O3 N1 Y1 173.4(5) . . ?
O1 N1 Y1 60.5(3) . . ?
N2 C5 C4 125.6(7) . . ?
N2 C5 C6 118.2(6) . . ?
C4 C5 C6 116.1(7) . . ?
N3 C12 C11 127.1(9) . . ?
N3 C12 H12 116.5 . . ?
C11 C12 H12 116.5 . . ?
C7 C6 N4 119.7(7) . 7_666 ?
C7 C6 C5 134.3(7) . . ?
N4 C6 C5 105.6(6) 7_666 . ?
C9 C10 C11 123.1(10) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C9 C8 N3 118.1(7) . . ?
C9 C8 C7 124.4(7) . . ?
N3 C8 C7 117.0(6) . . ?
C6 C7 N4 128.8(8) . . ?
C6 C7 C8 119.2(8) . . ?
N4 C7 C8 111.7(8) . . ?
C3 C2 C1 117.9(8) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C5 C4 C3 113.5(9) . . ?
C5 C4 H4 123.3 . . ?
C3 C4 H4 123.3 . . ?
C10 C11 C12 113.6(10) . . ?
C10 C11 H11 123.2 . . ?
C12 C11 H11 123.2 . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?

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
O1W Y1 O2 N1 138.7(4) 3_565 . . . ?
O1W Y1 O2 N1 67.9(4) 2_665 . . . ?
O1W Y1 O2 N1 -10.0(5) . . . . ?
O2 Y1 O2 N1 -161.7(4) 2_665 . . . ?
O2 Y1 O2 N1 -82.4(5) 3_565 . . . ?
O1 Y1 O2 N1 -108.7(4) 3_565 . . . ?
O1 Y1 O2 N1 141.4(4) 2_665 . . . ?
O1 Y1 O2 N1 -8.0(4) . . . . ?
N1 Y1 O2 N1 172.3(4) 2_665 . . . ?
N1 Y1 O2 N1 -90.2(3) 3_565 . . . ?
O1W Y1 O1 N1 -134.5(4) 3_565 . . . ?
O1W Y1 O1 N1 -86.9(4) 2_665 . . . ?
O1W Y1 O1 N1 -174.9(4) . . . . ?
O2 Y1 O1 N1 38.8(4) 2_665 . . . ?
O2 Y1 O1 N1 94.7(4) 3_565 . . . ?
O2 Y1 O1 N1 6.8(3) . . . . ?
O1 Y1 O1 N1 122.7(3) 3_565 . . . ?
O1 Y1 O1 N1 -25.9(5) 2_665 . . . ?
N1 Y1 O1 N1 7.2(4) 2_665 . . . ?
N1 Y1 O1 N1 110.1(4) 3_565 . . . ?
C5 N2 C1 C2 -0.8(9) . . . . ?
Y1 O2 N1 O3 -172.6(7) . . . . ?
Y1 O2 N1 O1 12.9(6) . . . . ?
Y1 O1 N1 O2 -12.6(6) . . . . ?
Y1 O1 N1 O3 172.6(6) . . . . ?
O1W Y1 N1 O2 -83.9(6) 3_565 . . . ?
O1W Y1 N1 O2 -107.9(4) 2_665 . . . ?
O1W Y1 N1 O2 171.9(4) . . . . ?
O2 Y1 N1 O2 18.1(4) 2_665 . . . ?
O2 Y1 N1 O2 91.2(4) 3_565 . . . ?
O1 Y1 N1 O2 90.9(4) 3_565 . . . ?
O1 Y1 N1 O2 -35.9(4) 2_665 . . . ?
O1 Y1 N1 O2 166.9(6) . . . . ?
N1 Y1 N1 O2 -7.5(4) 2_665 . . . ?
N1 Y1 N1 O2 94.5(3) 3_565 . . . ?
O1W Y1 N1 O3 27(5) 3_565 . . . ?
O1W Y1 N1 O3 3(5) 2_665 . . . ?
O1W Y1 N1 O3 -77(5) . . . . ?
O2 Y1 N1 O3 129(5) 2_665 . . . ?
O2 Y1 N1 O3 -157(5) 3_565 . . . ?
O2 Y1 N1 O3 111(5) . . . . ?
O1 Y1 N1 O3 -158(5) 3_565 . . . ?
O1 Y1 N1 O3 75(5) 2_665 . . . ?
O1 Y1 N1 O3 -82(5) . . . . ?
N1 Y1 N1 O3 104(5) 2_665 . . . ?
N1 Y1 N1 O3 -154(5) 3_565 . . . ?
O1W Y1 N1 O1 109.2(5) 3_565 . . . ?
O1W Y1 N1 O1 85.2(4) 2_665 . . . ?
O1W Y1 N1 O1 5.0(4) . . . . ?
O2 Y1 N1 O1 -148.8(3) 2_665 . . . ?
O2 Y1 N1 O1 -75.7(3) 3_565 . . . ?
O2 Y1 N1 O1 -166.9(6) . . . . ?
O1 Y1 N1 O1 -76.0(3) 3_565 . . . ?
O1 Y1 N1 O1 157.2(4) 2_665 . . . ?
N1 Y1 N1 O1 -174.4(3) 2_665 . . . ?
N1 Y1 N1 O1 -72.4(4) 3_565 . . . ?
C1 N2 C5 C4 9.4(11) . . . . ?
C1 N2 C5 C6 -175.9(6) . . . . ?
C8 N3 C12 C11 -2.7(16) . . . . ?
N2 C5 C6 C7 -141.6(9) . . . . ?
C4 C5 C6 C7 33.6(12) . . . . ?
N2 C5 C6 N4 45.1(8) . . . 7_666 ?
C4 C5 C6 N4 -139.7(7) . . . 7_666 ?
C8 C9 C10 C11 4.4(18) . . . . ?
C10 C9 C8 N3 -7.7(13) . . . . ?
C10 C9 C8 C7 -179.7(10) . . . . ?
C12 N3 C8 C9 6.7(11) . . . . ?
C12 N3 C8 C7 179.2(8) . . . . ?
N4 C6 C7 N4 -3.0(13) 7_666 . . . ?
C5 C6 C7 N4 -175.6(7) . . . . ?
N4 C6 C7 C8 -175.8(5) 7_666 . . . ?
C5 C6 C7 C8 11.5(13) . . . . ?
C6 N4 C7 C6 2.8(12) 7_666 . . . ?
C6 N4 C7 C8 176.1(5) 7_666 . . . ?
C9 C8 C7 C6 -138.9(8) . . . . ?
N3 C8 C7 C6 49.1(10) . . . . ?
C9 C8 C7 N4 47.1(10) . . . . ?
N3 C8 C7 N4 -124.9(7) . . . . ?
N2 C1 C2 C3 -4.9(12) . . . . ?
N2 C5 C4 C3 -10.9(12) . . . . ?
C6 C5 C4 C3 174.3(7) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
N3 C12 C11 C10 -0.6(18) . . . . ?
C1 C2 C3 C4 2.7(14) . . . . ?
C5 C4 C3 C2 4.4(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.096

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 2436.8 657.8
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1510309'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 Er2 N24 O24'
_chemical_formula_weight         1979.96

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   17.786(3)
_cell_length_b                   17.786(3)
_cell_length_c                   21.419(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5868.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18157
_cell_measurement_theta_min      1.3220
_cell_measurement_theta_max      27.4613

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         4903
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4426
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.43
_reflns_number_total             4426
_reflns_number_gt                3916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1371P)²+15.0770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4426
_refine_ls_number_parameters     190
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.3333 0.6667 0.554405(16) 0.03119(19) Uani 1 3 d SD . .
N2 N 0.0321(2) 0.5811(3) 0.47211(17) 0.0314(8) Uani 1 1 d . . .
O2 O 0.1758(3) 0.5922(2) 0.5729(2) 0.0431(9) Uani 1 1 d . . .
C6 C -0.0187(3) 0.5590(3) 0.5217(2) 0.0319(9) Uani 1 1 d . . .
C7 C 0.0517(3) 0.5223(3) 0.4489(2) 0.0314(10) Uani 1 1 d . . .
O1W O 0.4468(3) 0.7206(2) 0.48553(19) 0.0402(9) Uani 1 1 d D . .
N1 N -0.1289(2) 0.5951(3) 0.5503(2) 0.0378(9) Uani 1 1 d . . .
C5 C -0.0455(3) 0.6245(3) 0.5417(2) 0.0329(9) Uani 1 1 d . . .
C4 C 0.0177(3) 0.7115(3) 0.5465(3) 0.0436(12) Uani 1 1 d . . .
H4 H 0.0757 0.7296 0.5385 0.052 Uiso 1 1 calc R . .
C8 C 0.1036(3) 0.5522(3) 0.3903(2) 0.0350(11) Uani 1 1 d . . .
N3 N 0.1700(2) 0.6345(3) 0.38958(18) 0.0343(8) Uani 1 1 d . . .
C1 C -0.1540(4) 0.6517(4) 0.5652(3) 0.0476(12) Uani 1 1 d . . .
H1 H -0.2129 0.6309 0.5712 0.057 Uiso 1 1 calc R . .
C9 C 0.0812(3) 0.5002(3) 0.3372(2) 0.0375(10) Uani 1 1 d . . .
H9 H 0.0363 0.4428 0.3388 0.045 Uiso 1 1 calc R . .
C12 C 0.2119(3) 0.6661(3) 0.3368(2) 0.0406(11) Uani 1 1 d . . .
H12 H 0.2580 0.7229 0.3366 0.049 Uiso 1 1 calc R . .
C2 C -0.0973(4) 0.7400(4) 0.5723(3) 0.0530(14) Uani 1 1 d . . .
H2 H -0.1174 0.7778 0.5824 0.064 Uiso 1 1 calc R . .
C3 C -0.0077(4) 0.7704(4) 0.5635(3) 0.0588(16) Uani 1 1 d . . .
H3 H 0.0331 0.8288 0.5690 0.071 Uiso 1 1 calc R . .
C11 C 0.1910(4) 0.6190(5) 0.2807(2) 0.0494(13) Uani 1 1 d . . .
H11 H 0.2204 0.6445 0.2439 0.059 Uiso 1 1 calc R . .
C10 C 0.1256(4) 0.5339(4) 0.2823(3) 0.0500(13) Uani 1 1 d . . .
H10 H 0.1115 0.4995 0.2467 0.060 Uiso 1 1 calc R . .
O1 O 0.2572(2) 0.7003(3) 0.63159(16) 0.0377(7) Uani 1 1 d . . .
O3 O 0.1173(3) 0.6439(3) 0.63640(19) 0.0610(12) Uani 1 1 d . . .
N4 N 0.1807(2) 0.6441(3) 0.61440(17) 0.0346(8) Uani 1 1 d . . .
H1WA H 0.484(3) 0.704(3) 0.481(2) 0.052 Uiso 1 1 d D . .
H1WB H 0.462(3) 0.763(3) 0.461(2) 0.052 Uiso 1 1 d D . .


_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
Er1 O1W 2.287(4) 2_665 ?
Er1 O1W 2.287(4) 3_565 ?
Er1 O1W 2.287(4) . ?
Er1 O1 2.395(3) . ?
Er1 O1 2.395(3) 3_565 ?
Er1 O1 2.395(3) 2_665 ?
Er1 O2 2.460(4) . ?
Er1 O2 2.460(4) 3_565 ?
Er1 O2 2.460(4) 2_665 ?
Er1 N4 2.844(4) . ?
Er1 N4 2.844(4) 3_565 ?
Er1 N4 2.844(4) 2_665 ?
N2 C6 1.320(6) . ?
N2 C7 1.352(6) . ?
O2 N4 1.252(6) . ?
C6 C7 1.409(6) 7_566 ?
C6 C5 1.523(7) . ?
C7 C6 1.409(6) 7_566 ?
C7 C8 1.489(7) . ?
O1W H1WA 0.861(19) . ?
O1W H1WB 0.854(19) . ?
N1 C5 1.317(6) . ?
N1 C1 1.327(7) . ?
C5 C4 1.389(7) . ?
C4 C3 1.381(8) . ?
C4 H4 0.9300 . ?
C8 N3 1.344(6) . ?
C8 C9 1.394(7) . ?
N3 C12 1.315(6) . ?
C1 C2 1.387(8) . ?
C1 H1 0.9300 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9300 . ?
C12 C11 1.404(8) . ?
C12 H12 0.9300 . ?
C2 C3 1.416(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C11 C10 1.372(10) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
O1 N4 1.274(5) . ?
O3 N4 1.222(5) . ?

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
O1W Er1 O1W 82.87(17) 2_665 3_565 ?
O1W Er1 O1W 82.87(17) 2_665 . ?
O1W Er1 O1W 82.87(17) 3_565 . ?
O1W Er1 O1 84.79(14) 2_665 . ?
O1W Er1 O1 126.54(12) 3_565 . ?
O1W Er1 O1 146.20(13) . . ?
O1W Er1 O1 126.54(12) 2_665 3_565 ?
O1W Er1 O1 146.20(13) 3_565 3_565 ?
O1W Er1 O1 84.79(14) . 3_565 ?
O1 Er1 O1 77.61(13) . 3_565 ?
O1W Er1 O1 146.20(13) 2_665 2_665 ?
O1W Er1 O1 84.79(14) 3_565 2_665 ?
O1W Er1 O1 126.54(12) . 2_665 ?
O1 Er1 O1 77.61(13) . 2_665 ?
O1 Er1 O1 77.61(13) 3_565 2_665 ?
O1W Er1 O2 73.99(12) 2_665 . ?
O1W Er1 O2 74.26(13) 3_565 . ?
O1W Er1 O2 149.07(15) . . ?
O1 Er1 O2 52.35(13) . . ?
O1 Er1 O2 125.51(13) 3_565 . ?
O1 Er1 O2 72.39(13) 2_665 . ?
O1W Er1 O2 74.26(13) 2_665 3_565 ?
O1W Er1 O2 149.07(15) 3_565 3_565 ?
O1W Er1 O2 73.99(12) . 3_565 ?
O1 Er1 O2 72.39(13) . 3_565 ?
O1 Er1 O2 52.35(13) 3_565 3_565 ?
O1 Er1 O2 125.51(13) 2_665 3_565 ?
O2 Er1 O2 117.47(5) . 3_565 ?
O1W Er1 O2 149.07(15) 2_665 2_665 ?
O1W Er1 O2 73.99(12) 3_565 2_665 ?
O1W Er1 O2 74.26(13) . 2_665 ?
O1 Er1 O2 125.51(13) . 2_665 ?
O1 Er1 O2 72.39(13) 3_565 2_665 ?
O1 Er1 O2 52.35(13) 2_665 2_665 ?
O2 Er1 O2 117.47(5) . 2_665 ?
O2 Er1 O2 117.47(5) 3_565 2_665 ?
O1W Er1 N4 76.45(13) 2_665 . ?
O1W Er1 N4 100.29(12) 3_565 . ?
O1W Er1 N4 158.45(12) . . ?
O1 Er1 N4 26.42(12) . . ?
O1 Er1 N4 102.64(12) 3_565 . ?
O1 Er1 N4 75.00(12) 2_665 . ?
O2 Er1 N4 26.04(12) . . ?
O2 Er1 N4 94.37(12) 3_565 . ?
O2 Er1 N4 127.20(12) 2_665 . ?
O1W Er1 N4 100.29(12) 2_665 3_565 ?
O1W Er1 N4 158.45(12) 3_565 3_565 ?
O1W Er1 N4 76.45(13) . 3_565 ?
O1 Er1 N4 75.00(12) . 3_565 ?
O1 Er1 N4 26.42(12) 3_565 3_565 ?
O1 Er1 N4 102.64(12) 2_665 3_565 ?
O2 Er1 N4 127.20(12) . 3_565 ?
O2 Er1 N4 26.04(12) 3_565 3_565 ?
O2 Er1 N4 94.37(12) 2_665 3_565 ?
N4 Er1 N4 101.17(9) . 3_565 ?
O1W Er1 N4 158.45(12) 2_665 2_665 ?
O1W Er1 N4 76.45(13) 3_565 2_665 ?
O1W Er1 N4 100.29(12) . 2_665 ?
O1 Er1 N4 102.64(12) . 2_665 ?
O1 Er1 N4 75.00(12) 3_565 2_665 ?
O1 Er1 N4 26.42(12) 2_665 2_665 ?
O2 Er1 N4 94.37(12) . 2_665 ?
O2 Er1 N4 127.20(12) 3_565 2_665 ?
O2 Er1 N4 26.04(12) 2_665 2_665 ?
N4 Er1 N4 101.17(10) . 2_665 ?
N4 Er1 N4 101.17(9) 3_565 2_665 ?
C6 N2 C7 118.0(4) . . ?
N4 O2 Er1 94.3(3) . . ?
N2 C6 C7 122.5(4) . 7_566 ?
N2 C6 C5 115.3(4) . . ?
C7 C6 C5 122.0(4) 7_566 . ?
N2 C7 C6 119.5(5) . 7_566 ?
N2 C7 C8 112.8(4) . . ?
C6 C7 C8 127.6(4) 7_566 . ?
Er1 O1W H1WA 127(2) . . ?
Er1 O1W H1WB 127(3) . . ?
H1WA O1W H1WB 106(4) . . ?
C5 N1 C1 118.1(5) . . ?
N1 C5 C4 123.7(5) . . ?
N1 C5 C6 117.2(4) . . ?
C4 C5 C6 119.0(4) . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N3 C8 C9 121.1(5) . . ?
N3 C8 C7 116.7(4) . . ?
C9 C8 C7 122.0(5) . . ?
C12 N3 C8 118.5(5) . . ?
N1 C1 C2 123.8(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N3 C12 C11 123.8(5) . . ?
N3 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C1 C2 C3 117.4(5) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N4 O1 Er1 96.8(3) . . ?
O3 N4 O2 123.2(4) . . ?
O3 N4 O1 120.8(4) . . ?
O2 N4 O1 116.0(4) . . ?
O3 N4 Er1 171.8(4) . . ?
O2 N4 Er1 59.6(2) . . ?
O1 N4 Er1 56.8(2) . . ?

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
O1W Er1 O2 N4 -91.8(3) 2_665 . . . ?
O1W Er1 O2 N4 -178.8(3) 3_565 . . . ?
O1W Er1 O2 N4 -134.9(3) . . . . ?
O1 Er1 O2 N4 4.0(2) . . . . ?
O1 Er1 O2 N4 32.0(3) 3_565 . . . ?
O1 Er1 O2 N4 91.8(3) 2_665 . . . ?
O2 Er1 O2 N4 -29.7(4) 3_565 . . . ?
O2 Er1 O2 N4 119.2(2) 2_665 . . . ?
N4 Er1 O2 N4 -0.9(3) 3_565 . . . ?
N4 Er1 O2 N4 106.6(3) 2_665 . . . ?
C7 N2 C6 C7 0.7(8) . . . 7_566 ?
C7 N2 C6 C5 -174.3(4) . . . . ?
C6 N2 C7 C6 -0.7(8) . . . 7_566 ?
C6 N2 C7 C8 175.6(4) . . . . ?
C1 N1 C5 C4 -0.8(8) . . . . ?
C1 N1 C5 C6 -177.3(5) . . . . ?
N2 C6 C5 N1 128.7(5) . . . . ?
C7 C6 C5 N1 -46.3(6) 7_566 . . . ?
N2 C6 C5 C4 -47.9(6) . . . . ?
C7 C6 C5 C4 137.1(5) 7_566 . . . ?
N1 C5 C4 C3 2.4(8) . . . . ?
C6 C5 C4 C3 178.7(5) . . . . ?
N2 C7 C8 N3 44.7(6) . . . . ?
C6 C7 C8 N3 -139.3(5) 7_566 . . . ?
N2 C7 C8 C9 -130.7(5) . . . . ?
C6 C7 C8 C9 45.2(7) 7_566 . . . ?
C9 C8 N3 C12 2.3(7) . . . . ?
C7 C8 N3 C12 -173.2(4) . . . . ?
C5 N1 C1 C2 -0.1(9) . . . . ?
N3 C8 C9 C10 -2.2(7) . . . . ?
C7 C8 C9 C10 173.1(5) . . . . ?
C8 N3 C12 C11 0.4(7) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
C5 C4 C3 C2 -2.9(9) . . . . ?
C1 C2 C3 C4 2.1(10) . . . . ?
N3 C12 C11 C10 -3.1(9) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C12 C11 C10 C9 3.1(9) . . . . ?
O1W Er1 O1 N4 69.8(3) 2_665 . . . ?
O1W Er1 O1 N4 -7.3(3) 3_565 . . . ?
O1W Er1 O1 N4 138.7(3) . . . . ?
O1 Er1 O1 N4 -161.0(3) 3_565 . . . ?
O1 Er1 O1 N4 -81.2(3) 2_665 . . . ?
O2 Er1 O1 N4 -4.0(2) . . . . ?
O2 Er1 O1 N4 144.9(3) 3_565 . . . ?
O2 Er1 O1 N4 -103.5(3) 2_665 . . . ?
N4 Er1 O1 N4 171.9(3) 3_565 . . . ?
N4 Er1 O1 N4 -89.7(2) 2_665 . . . ?
Er1 O2 N4 O3 170.9(4) . . . . ?
Er1 O2 N4 O1 -6.7(4) . . . . ?
Er1 O1 N4 O3 -170.8(4) . . . . ?
Er1 O1 N4 O2 6.9(4) . . . . ?
O1W Er1 N4 O3 -31(2) 2_665 . . . ?
O1W Er1 N4 O3 -111(2) 3_565 . . . ?
O1W Er1 N4 O3 -14(3) . . . . ?
O1 Er1 N4 O3 75(2) . . . . ?
O1 Er1 N4 O3 94(2) 3_565 . . . ?
O1 Er1 N4 O3 167(2) 2_665 . . . ?
O2 Er1 N4 O3 -112(3) . . . . ?
O2 Er1 N4 O3 42(2) 3_565 . . . ?
O2 Er1 N4 O3 171(2) 2_665 . . . ?
N4 Er1 N4 O3 67(3) 3_565 . . . ?
N4 Er1 N4 O3 171(2) 2_665 . . . ?
O1W Er1 N4 O2 81.2(3) 2_665 . . . ?
O1W Er1 N4 O2 1.2(3) 3_565 . . . ?
O1W Er1 N4 O2 97.9(4) . . . . ?
O1 Er1 N4 O2 -172.8(4) . . . . ?
O1 Er1 N4 O2 -153.8(3) 3_565 . . . ?
O1 Er1 N4 O2 -80.5(3) 2_665 . . . ?
O2 Er1 N4 O2 153.9(3) 3_565 . . . ?
O2 Er1 N4 O2 -76.4(2) 2_665 . . . ?
N4 Er1 N4 O2 179.2(3) 3_565 . . . ?
N4 Er1 N4 O2 -76.9(3) 2_665 . . . ?
O1W Er1 N4 O1 -106.0(3) 2_665 . . . ?
O1W Er1 N4 O1 174.0(3) 3_565 . . . ?
O1W Er1 N4 O1 -89.3(4) . . . . ?
O1 Er1 N4 O1 19.0(3) 3_565 . . . ?
O1 Er1 N4 O1 92.3(3) 2_665 . . . ?
O2 Er1 N4 O1 172.8(4) . . . . ?
O2 Er1 N4 O1 -33.3(3) 3_565 . . . ?
O2 Er1 N4 O1 96.4(3) 2_665 . . . ?
N4 Er1 N4 O1 -8.0(3) 3_565 . . . ?
N4 Er1 N4 O1 96.0(2) 2_665 . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.121

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.001 2468.4 155.8
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1510308'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H60 N24 O24 Tb2'
_chemical_formula_weight         1963.28

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3c1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   17.788(3)
_cell_length_b                   17.788(3)
_cell_length_c                   21.332(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5845.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15079
_cell_measurement_theta_min      1.6306
_cell_measurement_theta_max      27.4579

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_T_max  0.7599
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         4709
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3392
_diffrn_reflns_R_av_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3392
_reflns_number_gt                2966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1001P)²+16.1958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3392
_refine_ls_number_parameters     190
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.6667 0.3333 0.447511(17) 0.0356(2) Uani 1 3 d SD . .
O1W O 0.5507(3) 0.2739(2) 0.51748(18) 0.0456(9) Uani 1 1 d D . .
O1 O 0.8248(3) 0.4152(3) 0.42809(19) 0.0560(11) Uani 1 1 d . . .
N2 N 0.9675(2) 0.5476(3) 0.5277(2) 0.0483(11) Uani 1 1 d . . .
C6 C 1.0179(3) 0.5785(4) 0.4781(3) 0.0545(14) Uani 1 1 d . . .
C7 C 0.9480(4) 0.4721(4) 0.5508(3) 0.0508(14) Uani 1 1 d . . .
N1 N 1.1273(3) 0.7252(3) 0.4492(2) 0.0566(12) Uani 1 1 d . . .
C5 C 1.0423(3) 0.6672(4) 0.4570(2) 0.0507(13) Uani 1 1 d . . .
C2 C 1.0919(5) 0.8319(5) 0.4240(4) 0.082(2) Uani 1 1 d . . .
H2 H 1.1106 0.8883 0.4108 0.098 Uiso 1 1 calc R . .
C3 C 1.0046(5) 0.7748(6) 0.4338(4) 0.082(2) Uani 1 1 d . . .
H3 H 0.9639 0.7925 0.4287 0.099 Uiso 1 1 calc R . .
C4 C 0.9798(4) 0.6920(5) 0.4510(3) 0.0683(18) Uani 1 1 d . . .
H4 H 0.9217 0.6523 0.4587 0.082 Uiso 1 1 calc R . .
C1 C 1.1503(4) 0.8051(5) 0.4338(3) 0.0621(16) Uani 1 1 d . . .
H1 H 1.2090 0.8452 0.4294 0.075 Uiso 1 1 calc R . .
O2 O 0.7445(2) 0.4436(2) 0.36841(16) 0.0503(9) Uani 1 1 d . . .
N4 N 0.8197(3) 0.4613(3) 0.38628(19) 0.0534(12) Uani 1 1 d . . .
O3 O 0.8835(3) 0.5249(4) 0.3633(2) 0.0959(19) Uani 1 1 d . . .
C8 C 0.8972(4) 0.4493(3) 0.6101(3) 0.0518(14) Uani 1 1 d . . .
N3 N 0.8326(3) 0.4641(3) 0.61173(19) 0.0462(10) Uani 1 1 d . . .
C9 C 0.9185(4) 0.4176(6) 0.6627(3) 0.084(3) Uani 1 1 d . . .
H9 H 0.9633 0.4050 0.6610 0.101 Uiso 1 1 calc R . .
C12 C 0.7895(3) 0.4535(3) 0.6646(2) 0.0539(14) Uani 1 1 d . . .
H12 H 0.7437 0.4646 0.6651 0.065 Uiso 1 1 calc R . .
C11 C 0.8111(5) 0.4258(5) 0.7200(3) 0.073(2) Uani 1 1 d . . .
H11 H 0.7828 0.4223 0.7575 0.088 Uiso 1 1 calc R . .
C10 C 0.8723(4) 0.4050(6) 0.7174(3) 0.077(2) Uani 1 1 d . . .
H10 H 0.8844 0.3819 0.7524 0.092 Uiso 1 1 calc R . .
H1WB H 0.511(4) 0.2199(16) 0.521(3) 0.116 Uiso 1 1 d D . .
H1WA H 0.536(4) 0.299(3) 0.545(3) 0.116 Uiso 1 1 d D . .


_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 O1W 2.328(4) 2_655 ?
Tb1 O1W 2.328(4) 3_665 ?
Tb1 O1W 2.328(4) . ?
Tb1 O2 2.428(3) 3_665 ?
Tb1 O2 2.428(4) . ?
Tb1 O2 2.428(3) 2_655 ?
Tb1 O1 2.472(4) 3_665 ?
Tb1 O1 2.472(4) . ?
Tb1 O1 2.472(4) 2_655 ?
Tb1 N4 2.846(4) 3_665 ?
Tb1 N4 2.846(4) . ?
Tb1 N4 2.846(4) 2_655 ?
O1W H1WB 0.86(2) . ?
O1W H1WA 0.85(2) . ?
O1 N4 1.245(6) . ?
N2 C7 1.306(7) . ?
N2 C6 1.317(8) . ?
C6 C7 1.450(9) 7_766 ?
C6 C5 1.481(8) . ?
C7 C6 1.450(9) 7_766 ?
C7 C8 1.489(8) . ?
N1 C1 1.309(8) . ?
N1 C5 1.348(6) . ?
C5 C4 1.392(8) . ?
C2 C1 1.356(9) . ?
C2 C3 1.382(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(10) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
O2 N4 1.270(6) . ?
N4 O3 1.234(6) . ?
C8 N3 1.301(7) . ?
C8 C9 1.390(8) . ?
N3 C12 1.323(6) . ?
C9 C10 1.380(10) . ?
C9 H9 0.9300 . ?
C12 C11 1.405(9) . ?
C12 H12 0.9300 . ?
C11 C10 1.313(11) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?

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
O1W Tb1 O1W 83.30(15) 2_655 3_665 ?
O1W Tb1 O1W 83.30(15) 2_655 . ?
O1W Tb1 O1W 83.30(15) 3_665 . ?
O1W Tb1 O2 84.87(14) 2_655 3_665 ?
O1W Tb1 O2 146.12(13) 3_665 3_665 ?
O1W Tb1 O2 126.58(13) . 3_665 ?
O1W Tb1 O2 126.58(13) 2_655 . ?
O1W Tb1 O2 84.87(14) 3_665 . ?
O1W Tb1 O2 146.12(13) . . ?
O2 Tb1 O2 77.03(13) 3_665 . ?
O1W Tb1 O2 146.12(13) 2_655 2_655 ?
O1W Tb1 O2 126.58(13) 3_665 2_655 ?
O1W Tb1 O2 84.87(14) . 2_655 ?
O2 Tb1 O2 77.03(13) 3_665 2_655 ?
O2 Tb1 O2 77.03(13) . 2_655 ?
O1W Tb1 O1 74.06(12) 2_655 3_665 ?
O1W Tb1 O1 149.76(14) 3_665 3_665 ?
O1W Tb1 O1 74.51(13) . 3_665 ?
O2 Tb1 O1 52.16(14) 3_665 3_665 ?
O2 Tb1 O1 124.74(13) . 3_665 ?
O2 Tb1 O1 72.20(13) 2_655 3_665 ?
O1W Tb1 O1 74.51(13) 2_655 . ?
O1W Tb1 O1 74.06(12) 3_665 . ?
O1W Tb1 O1 149.76(14) . . ?
O2 Tb1 O1 72.20(13) 3_665 . ?
O2 Tb1 O1 52.16(14) . . ?
O2 Tb1 O1 124.74(13) 2_655 . ?
O1 Tb1 O1 117.25(5) 3_665 . ?
O1W Tb1 O1 149.76(14) 2_655 2_655 ?
O1W Tb1 O1 74.51(13) 3_665 2_655 ?
O1W Tb1 O1 74.06(12) . 2_655 ?
O2 Tb1 O1 124.74(13) 3_665 2_655 ?
O2 Tb1 O1 72.20(13) . 2_655 ?
O2 Tb1 O1 52.16(14) 2_655 2_655 ?
O1 Tb1 O1 117.25(5) 3_665 2_655 ?
O1 Tb1 O1 117.25(5) . 2_655 ?
O1W Tb1 N4 76.65(13) 2_655 3_665 ?
O1W Tb1 N4 158.97(13) 3_665 3_665 ?
O1W Tb1 N4 100.39(13) . 3_665 ?
O2 Tb1 N4 26.38(13) 3_665 3_665 ?
O2 Tb1 N4 101.96(13) . 3_665 ?
O2 Tb1 N4 74.45(14) 2_655 3_665 ?
O1 Tb1 N4 25.87(13) 3_665 3_665 ?
O1 Tb1 N4 94.27(14) . 3_665 ?
O1 Tb1 N4 126.48(14) 2_655 3_665 ?
O1W Tb1 N4 100.39(13) 2_655 . ?
O1W Tb1 N4 76.65(13) 3_665 . ?
O1W Tb1 N4 158.97(13) . . ?
O2 Tb1 N4 74.45(14) 3_665 . ?
O2 Tb1 N4 26.38(13) . . ?
O2 Tb1 N4 101.96(13) 2_655 . ?
O1 Tb1 N4 126.48(14) 3_665 . ?
O1 Tb1 N4 25.87(13) . . ?
O1 Tb1 N4 94.27(14) 2_655 . ?
N4 Tb1 N4 100.61(10) 3_665 . ?
O1W Tb1 N4 158.97(13) 2_655 2_655 ?
O1W Tb1 N4 100.39(13) 3_665 2_655 ?
O1W Tb1 N4 76.65(13) . 2_655 ?
O2 Tb1 N4 101.96(13) 3_665 2_655 ?
O2 Tb1 N4 74.45(14) . 2_655 ?
O2 Tb1 N4 26.38(13) 2_655 2_655 ?
O1 Tb1 N4 94.27(14) 3_665 2_655 ?
O1 Tb1 N4 126.48(14) . 2_655 ?
O1 Tb1 N4 25.87(13) 2_655 2_655 ?
N4 Tb1 N4 100.61(10) 3_665 2_655 ?
N4 Tb1 N4 100.61(10) . 2_655 ?
Tb1 O1W H1WB 127(3) . . ?
Tb1 O1W H1WA 129(3) . . ?
H1WB O1W H1WA 104(4) . . ?
N4 O1 Tb1 94.1(3) . . ?
C7 N2 C6 120.5(5) . . ?
N2 C6 C7 119.5(5) . 7_766 ?
N2 C6 C5 117.6(5) . . ?
C7 C6 C5 122.7(5) 7_766 . ?
N2 C7 C6 120.0(5) . 7_766 ?
N2 C7 C8 114.4(5) . . ?
C6 C7 C8 125.3(5) 7_766 . ?
C1 N1 C5 119.0(5) . . ?
N1 C5 C4 120.8(6) . . ?
N1 C5 C6 118.3(5) . . ?
C4 C5 C6 120.7(5) . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C1 C2 122.7(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 O2 Tb1 95.5(3) . . ?
O3 N4 O1 123.4(5) . . ?
O3 N4 O2 118.7(5) . . ?
O1 N4 O2 117.8(4) . . ?
O3 N4 Tb1 171.3(5) . . ?
O1 N4 Tb1 60.0(2) . . ?
O2 N4 Tb1 58.1(2) . . ?
N3 C8 C9 120.6(6) . . ?
N3 C8 C7 116.4(5) . . ?
C9 C8 C7 122.9(6) . . ?
C8 N3 C12 120.0(5) . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C12 C11 121.8(6) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C10 C11 C12 118.2(6) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?

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
O1W Tb1 O1 N4 -179.5(3) 2_655 . . . ?
O1W Tb1 O1 N4 -92.2(3) 3_665 . . . ?
O1W Tb1 O1 N4 -135.2(3) . . . . ?
O2 Tb1 O1 N4 91.0(3) 3_665 . . . ?
O2 Tb1 O1 N4 3.8(3) . . . . ?
O2 Tb1 O1 N4 31.6(3) 2_655 . . . ?
O1 Tb1 O1 N4 118.1(3) 3_665 . . . ?
O1 Tb1 O1 N4 -29.6(4) 2_655 . . . ?
N4 Tb1 O1 N4 105.6(3) 3_665 . . . ?
N4 Tb1 O1 N4 -0.9(4) 2_655 . . . ?
C7 N2 C6 C7 0.0(9) . . . 7_766 ?
C7 N2 C6 C5 -175.8(5) . . . . ?
C6 N2 C7 C6 0.0(9) . . . 7_766 ?
C6 N2 C7 C8 174.7(5) . . . . ?
C1 N1 C5 C4 -2.2(9) . . . . ?
C1 N1 C5 C6 -176.4(6) . . . . ?
N2 C6 C5 N1 126.9(6) . . . . ?
C7 C6 C5 N1 -48.8(8) 7_766 . . . ?
N2 C6 C5 C4 -47.3(8) . . . . ?
C7 C6 C5 C4 137.0(6) 7_766 . . . ?
C1 C2 C3 C4 -2.2(13) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
N1 C5 C4 C3 3.5(10) . . . . ?
C6 C5 C4 C3 177.5(6) . . . . ?
C5 N1 C1 C2 -1.4(11) . . . . ?
C3 C2 C1 N1 3.7(13) . . . . ?
O1W Tb1 O2 N4 -7.7(4) 2_655 . . . ?
O1W Tb1 O2 N4 70.1(3) 3_665 . . . ?
O1W Tb1 O2 N4 140.0(3) . . . . ?
O2 Tb1 O2 N4 -81.1(4) 3_665 . . . ?
O2 Tb1 O2 N4 -160.5(3) 2_655 . . . ?
O1 Tb1 O2 N4 -103.3(3) 3_665 . . . ?
O1 Tb1 O2 N4 -3.7(3) . . . . ?
O1 Tb1 O2 N4 145.4(3) 2_655 . . . ?
N4 Tb1 O2 N4 -89.8(2) 3_665 . . . ?
N4 Tb1 O2 N4 172.4(3) 2_655 . . . ?
Tb1 O1 N4 O3 170.6(5) . . . . ?
Tb1 O1 N4 O2 -6.4(5) . . . . ?
Tb1 O2 N4 O3 -170.6(5) . . . . ?
Tb1 O2 N4 O1 6.6(5) . . . . ?
O1W Tb1 N4 O3 -116(2) 2_655 . . . ?
O1W Tb1 N4 O3 -35(2) 3_665 . . . ?
O1W Tb1 N4 O3 -17(3) . . . . ?
O2 Tb1 N4 O3 163(2) 3_665 . . . ?
O2 Tb1 N4 O3 71(2) . . . . ?
O2 Tb1 N4 O3 90(2) 2_655 . . . ?
O1 Tb1 N4 O3 167(2) 3_665 . . . ?
O1 Tb1 N4 O3 -116(3) . . . . ?
O1 Tb1 N4 O3 38(2) 2_655 . . . ?
N4 Tb1 N4 O3 166(2) 3_665 . . . ?
N4 Tb1 N4 O3 63(3) 2_655 . . . ?
O1W Tb1 N4 O1 0.5(3) 2_655 . . . ?
O1W Tb1 N4 O1 80.9(3) 3_665 . . . ?
O1W Tb1 N4 O1 98.9(5) . . . . ?
O2 Tb1 N4 O1 -81.2(3) 3_665 . . . ?
O2 Tb1 N4 O1 -173.3(5) . . . . ?
O2 Tb1 N4 O1 -153.9(3) 2_655 . . . ?
O1 Tb1 N4 O1 -77.3(2) 3_665 . . . ?
O1 Tb1 N4 O1 153.9(3) 2_655 . . . ?
N4 Tb1 N4 O1 -77.7(4) 3_665 . . . ?
N4 Tb1 N4 O1 179.2(3) 2_655 . . . ?
O1W Tb1 N4 O2 173.7(3) 2_655 . . . ?
O1W Tb1 N4 O2 -105.8(3) 3_665 . . . ?
O1W Tb1 N4 O2 -87.8(4) . . . . ?
O2 Tb1 N4 O2 92.1(4) 3_665 . . . ?
O2 Tb1 N4 O2 19.4(3) 2_655 . . . ?
O1 Tb1 N4 O2 96.0(3) 3_665 . . . ?
O1 Tb1 N4 O2 173.3(5) . . . . ?
O1 Tb1 N4 O2 -32.8(3) 2_655 . . . ?
N4 Tb1 N4 O2 95.6(2) 3_665 . . . ?
N4 Tb1 N4 O2 -7.5(3) 2_655 . . . ?
N2 C7 C8 N3 45.0(7) . . . . ?
C6 C7 C8 N3 -140.7(6) 7_766 . . . ?
N2 C7 C8 C9 -132.0(7) . . . . ?
C6 C7 C8 C9 42.3(9) 7_766 . . . ?
C9 C8 N3 C12 3.5(9) . . . . ?
C7 C8 N3 C12 -173.5(5) . . . . ?
N3 C8 C9 C10 -2.3(11) . . . . ?
C7 C8 C9 C10 174.6(7) . . . . ?
C8 N3 C12 C11 -0.3(8) . . . . ?
N3 C12 C11 C10 -4.3(10) . . . . ?
C12 C11 C10 C9 5.5(12) . . . . ?
C8 C9 C10 C11 -2.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.155

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.001 2536.5 873.8
_platon_squeeze_details          
;
;
