# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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-Eu
_database_code_depnum_ccdc_archive 'CCDC 1577337'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Eu N11 O15'
_chemical_formula_weight         852.45

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.438(2)
_cell_length_b                   19.463(4)
_cell_length_c                   13.640(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                90.00
_cell_volume                     3017.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5502
_cell_measurement_theta_min      2.0752
_cell_measurement_theta_max      27.4845

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_T_max  0.8284
_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            18534
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3438
_reflns_number_gt                3384
_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. 
;

_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)+(0.0627P)²+9.9261P] 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         3438
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
N4 N 0.5761(3) 0.23956(17) 0.0847(3) 0.0361(7) Uani 1 1 d . . .
H4A H 0.5648 0.1985 0.0624 0.043 Uiso 1 1 calc R . .
N5 N 0.5142(3) 0.13533(16) -0.0189(2) 0.0291(6) Uani 1 1 d . . .
N6 N 0.2842(2) 0.30621(15) 0.0526(2) 0.0264(6) Uani 1 1 d . . .
C7 C 0.3296(3) 0.20050(17) -0.0208(3) 0.0249(6) Uani 1 1 d . . .
C8 C 0.3992(3) 0.14066(18) -0.0515(3) 0.0258(7) Uani 1 1 d . . .
C6 C 0.3658(3) 0.26046(18) 0.0347(3) 0.0257(7) Uani 1 1 d . . .
C5 C 0.4860(3) 0.28367(18) 0.0778(3) 0.0270(7) Uani 1 1 d . . .
C4 C 0.5042(3) 0.35065(19) 0.1122(3) 0.0313(7) Uani 1 1 d . . .
H4B H 0.4425 0.3821 0.1066 0.038 Uiso 1 1 calc R . .
C3 C 0.6148(3) 0.3700(2) 0.1549(3) 0.0367(8) Uani 1 1 d . . .
H3A H 0.6278 0.4145 0.1784 0.044 Uiso 1 1 calc R . .
C10 C 0.4141(3) 0.03533(19) -0.1416(3) 0.0325(8) Uani 1 1 d . . .
H10A H 0.3795 0.0010 -0.1825 0.039 Uiso 1 1 calc R . .
C12 C 0.5802(3) 0.0836(2) -0.0466(3) 0.0328(8) Uani 1 1 d . . .
H12A H 0.6598 0.0822 -0.0233 0.039 Uiso 1 1 calc R . .
C11 C 0.5332(3) 0.03269(19) -0.1087(3) 0.0339(8) Uani 1 1 d . . .
H11A H 0.5801 -0.0027 -0.1281 0.041 Uiso 1 1 calc R . .
C9 C 0.3468(3) 0.08989(19) -0.1128(3) 0.0290(7) Uani 1 1 d . . .
H9A H 0.2669 0.0922 -0.1347 0.035 Uiso 1 1 calc R . .
C2 C 0.7059(3) 0.3230(2) 0.1625(3) 0.0369(9) Uani 1 1 d . . .
H2A H 0.7804 0.3350 0.1918 0.044 Uiso 1 1 calc R . .
C1 C 0.6834(3) 0.2577(2) 0.1255(4) 0.0423(10) Uani 1 1 d . . .
H1A H 0.7441 0.2257 0.1291 0.051 Uiso 1 1 calc R . .
Eu1 Eu 0.0000 0.110504(11) 0.2500 0.02539(10) Uani 1 2 d S . .
O8 O 0.0484(2) 0.22641(13) 0.3229(2) 0.0318(6) Uani 1 1 d . . .
N1 N -0.2371(3) 0.11075(16) 0.3118(3) 0.0366(8) Uani 1 1 d . . .
O9 O 0.0000 0.32402(18) 0.2500 0.0330(8) Uani 1 2 d S . .
O3 O -0.3387(3) 0.11402(17) 0.3312(3) 0.0573(10) Uani 1 1 d . . .
N3 N 0.0000 0.2607(2) 0.2500 0.0251(8) Uani 1 2 d S . .
O6 O 0.1591(3) 0.00696(17) 0.4915(2) 0.0465(7) Uani 1 1 d . . .
N2 N 0.1067(3) 0.03841(17) 0.4230(3) 0.0363(7) Uani 1 1 d . . .
O4 O 0.1192(5) 0.10307(15) 0.4130(3) 0.0621(11) Uani 1 1 d . . .
O1 O -0.1982(3) 0.0588(2) 0.2721(3) 0.0626(10) Uani 1 1 d . . .
O2 O -0.1635(3) 0.1567(2) 0.3342(4) 0.0737(13) Uani 1 1 d . . .
O5 O 0.0405(3) 0.00935(16) 0.3558(3) 0.0492(8) Uani 1 1 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
N4 C1 1.336(5) . ?
N4 C5 1.337(4) . ?
N4 H4A 0.8600 . ?
N5 C12 1.338(5) . ?
N5 C8 1.345(4) . ?
N6 C7 1.331(4) 7 ?
N6 C6 1.332(4) . ?
C7 N6 1.331(4) 7 ?
C7 C6 1.426(5) . ?
C7 C8 1.497(5) . ?
C8 C9 1.386(5) . ?
C6 C5 1.502(4) . ?
C5 C4 1.393(5) . ?
C4 C3 1.384(5) . ?
C4 H4B 0.9300 . ?
C3 C2 1.382(6) . ?
C3 H3A 0.9300 . ?
C10 C9 1.394(5) . ?
C10 C11 1.386(6) . ?
C10 H10A 0.9300 . ?
C12 C11 1.374(6) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C9 H9A 0.9300 . ?
C2 C1 1.380(6) . ?
C2 H2A 0.9300 . ?
C1 H1A 0.9300 . ?
Eu1 O5 2.454(3) 2 ?
Eu1 O5 2.454(3) . ?
Eu1 O2 2.471(4) 2 ?
Eu1 O2 2.471(4) . ?
Eu1 O4 2.477(4) . ?
Eu1 O4 2.477(4) 2 ?
Eu1 O8 2.502(3) . ?
Eu1 O8 2.502(3) 2 ?
Eu1 O1 2.529(4) . ?
Eu1 O1 2.529(4) 2 ?
Eu1 N2 2.894(3) 2 ?
Eu1 N2 2.894(3) . ?
O8 N3 1.271(3) . ?
N1 O1 1.252(5) . ?
N1 O2 1.242(5) . ?
N1 O3 1.223(5) . ?
O9 N3 1.233(5) . ?
N3 O8 1.271(3) 2 ?
O6 N2 1.217(4) . ?
N2 O5 1.255(5) . ?
N2 O4 1.276(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
_geom_angle_publ_flag
C1 N4 C5 121.6(3) . . ?
C1 N4 H4A 119.2 . . ?
C5 N4 H4A 119.2 . . ?
C12 N5 C8 121.8(3) . . ?
C7 N6 C6 123.6(3) 7 . ?
N6 C7 C6 117.9(3) 7 . ?
N6 C7 C8 111.3(3) 7 . ?
C6 C7 C8 130.8(3) . . ?
N5 C8 C9 119.0(3) . . ?
N5 C8 C7 119.9(3) . . ?
C9 C8 C7 121.1(3) . . ?
N6 C6 C7 118.4(3) . . ?
N6 C6 C5 110.9(3) . . ?
C7 C6 C5 130.7(3) . . ?
N4 C5 C4 119.5(3) . . ?
N4 C5 C6 119.9(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4B 120.3 . . ?
C3 C4 H4B 120.3 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
N5 C12 C11 121.5(3) . . ?
N5 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
N4 C1 C2 121.3(4) . . ?
N4 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
O5 Eu1 O5 73.32(16) 2 . ?
O5 Eu1 O2 96.95(15) 2 2 ?
O5 Eu1 O2 117.55(11) . 2 ?
O5 Eu1 O2 117.55(11) 2 . ?
O5 Eu1 O2 96.95(15) . . ?
O2 Eu1 O2 137.34(18) 2 . ?
O5 Eu1 O4 121.95(10) 2 . ?
O5 Eu1 O4 51.48(10) . . ?
O2 Eu1 O4 93.98(17) 2 . ?
O2 Eu1 O4 88.46(17) . . ?
O5 Eu1 O4 51.48(10) 2 2 ?
O5 Eu1 O4 121.95(10) . 2 ?
O2 Eu1 O4 88.46(17) 2 2 ?
O2 Eu1 O4 93.98(17) . 2 ?
O4 Eu1 O4 173.30(14) . 2 ?
O5 Eu1 O8 167.32(11) 2 . ?
O5 Eu1 O8 118.10(10) . . ?
O2 Eu1 O8 73.24(13) 2 . ?
O2 Eu1 O8 68.44(10) . . ?
O4 Eu1 O8 67.76(9) . . ?
O4 Eu1 O8 118.94(9) 2 . ?
O5 Eu1 O8 118.10(10) 2 2 ?
O5 Eu1 O8 167.32(11) . 2 ?
O2 Eu1 O8 68.44(10) 2 2 ?
O2 Eu1 O8 73.24(13) . 2 ?
O4 Eu1 O8 118.94(9) . 2 ?
O4 Eu1 O8 67.76(9) 2 2 ?
O8 Eu1 O8 51.24(12) . 2 ?
O5 Eu1 O1 68.81(12) 2 . ?
O5 Eu1 O1 73.90(13) . . ?
O2 Eu1 O1 159.30(16) 2 . ?
O2 Eu1 O1 49.77(11) . . ?
O4 Eu1 O1 106.24(16) . . ?
O4 Eu1 O1 70.96(16) 2 . ?
O8 Eu1 O1 118.21(10) . . ?
O8 Eu1 O1 104.20(12) 2 . ?
O5 Eu1 O1 73.90(13) 2 2 ?
O5 Eu1 O1 68.81(12) . 2 ?
O2 Eu1 O1 49.77(11) 2 2 ?
O2 Eu1 O1 159.30(16) . 2 ?
O4 Eu1 O1 70.96(15) . 2 ?
O4 Eu1 O1 106.24(16) 2 2 ?
O8 Eu1 O1 104.20(12) . 2 ?
O8 Eu1 O1 118.21(10) 2 2 ?
O1 Eu1 O1 133.08(19) . 2 ?
O5 Eu1 N2 25.49(10) 2 2 ?
O5 Eu1 N2 97.17(11) . 2 ?
O2 Eu1 N2 93.98(15) 2 2 ?
O2 Eu1 N2 106.46(12) . 2 ?
O4 Eu1 N2 147.35(10) . 2 ?
O4 Eu1 N2 26.02(10) 2 2 ?
O8 Eu1 N2 144.60(9) . 2 ?
O8 Eu1 N2 93.40(9) 2 2 ?
O1 Eu1 N2 66.59(11) . 2 ?
O1 Eu1 N2 90.64(13) 2 2 ?
O5 Eu1 N2 97.17(11) 2 . ?
O5 Eu1 N2 25.49(10) . . ?
O2 Eu1 N2 106.46(12) 2 . ?
O2 Eu1 N2 93.98(15) . . ?
O4 Eu1 N2 26.02(10) . . ?
O4 Eu1 N2 147.35(10) 2 . ?
O8 Eu1 N2 93.40(9) . . ?
O8 Eu1 N2 144.60(9) 2 . ?
O1 Eu1 N2 90.64(13) . . ?
O1 Eu1 N2 66.59(11) 2 . ?
N2 Eu1 N2 121.99(14) 2 . ?
N3 O8 Eu1 96.0(2) . . ?
O1 N1 O2 115.1(4) . . ?
O1 N1 O3 121.9(4) . . ?
O2 N1 O3 122.9(4) . . ?
O1 N1 Eu1 59.3(2) . . ?
O2 N1 Eu1 56.5(2) . . ?
O3 N1 Eu1 174.9(3) . . ?
O9 N3 O8 121.64(19) . 2 ?
O9 N3 O8 121.64(19) . . ?
O8 N3 O8 116.7(4) 2 . ?
O9 N3 Eu1 180.0 . . ?
O8 N3 Eu1 58.36(19) 2 . ?
O8 N3 Eu1 58.36(19) . . ?
O6 N2 O5 122.6(4) . . ?
O6 N2 O4 121.8(4) . . ?
O5 N2 O4 115.6(3) . . ?
O6 N2 Eu1 174.8(3) . . ?
O5 N2 Eu1 57.27(19) . . ?
O4 N2 Eu1 58.4(2) . . ?
N2 O4 Eu1 95.6(3) . . ?
N1 O1 Eu1 95.5(2) . . ?
N1 O2 Eu1 98.7(3) . . ?
N2 O5 Eu1 97.2(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
C12 N5 C8 C9 2.3(6) . . . . ?
C12 N5 C8 C7 -178.2(3) . . . . ?
N6 C7 C8 N5 -174.2(3) 7 . . . ?
C6 C7 C8 N5 5.8(6) . . . . ?
N6 C7 C8 C9 5.2(5) 7 . . . ?
C6 C7 C8 C9 -174.7(4) . . . . ?
C7 N6 C6 C7 -0.7(6) 7 . . . ?
C7 N6 C6 C5 178.3(3) 7 . . . ?
N6 C7 C6 N6 0.7(6) 7 . . . ?
C8 C7 C6 N6 -179.4(3) . . . . ?
N6 C7 C6 C5 -178.1(4) 7 . . . ?
C8 C7 C6 C5 1.8(7) . . . . ?
C1 N4 C5 C4 1.1(6) . . . . ?
C1 N4 C5 C6 -177.8(4) . . . . ?
N6 C6 C5 N4 167.0(3) . . . . ?
C7 C6 C5 N4 -14.1(6) . . . . ?
N6 C6 C5 C4 -11.9(5) . . . . ?
C7 C6 C5 C4 166.9(4) . . . . ?
N4 C5 C4 C3 -1.3(6) . . . . ?
C6 C5 C4 C3 177.7(4) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C8 N5 C12 C11 -1.1(6) . . . . ?
N5 C12 C11 C10 -0.8(6) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C11 C10 C9 C8 -0.2(6) . . . . ?
N5 C8 C9 C10 -1.6(5) . . . . ?
C7 C8 C9 C10 178.9(3) . . . . ?
C4 C3 C2 C1 0.9(7) . . . . ?
C5 N4 C1 C2 0.1(7) . . . . ?
C3 C2 C1 N4 -1.1(7) . . . . ?
O5 Eu1 O8 N3 35.2(5) 2 . . . ?
O5 Eu1 O8 N3 -171.75(13) . . . . ?
O2 Eu1 O8 N3 75.50(17) 2 . . . ?
O2 Eu1 O8 N3 -85.39(19) . . . . ?
O4 Eu1 O8 N3 177.1(2) . . . . ?
O4 Eu1 O8 N3 -3.0(2) 2 . . . ?
O8 Eu1 O8 N3 0.0 2 . . . ?
O1 Eu1 O8 N3 -85.77(18) . . . . ?
O1 Eu1 O8 N3 114.97(15) 2 . . . ?
N2 Eu1 O8 N3 2.9(2) 2 . . . ?
N2 Eu1 O8 N3 -178.33(14) . . . . ?
O5 Eu1 N1 O1 16.4(3) 2 . . . ?
O5 Eu1 N1 O1 -56.7(3) . . . . ?
O2 Eu1 N1 O1 129.8(4) 2 . . . ?
O2 Eu1 N1 O1 -169.9(5) . . . . ?
O4 Eu1 N1 O1 -106.8(3) . . . . ?
O4 Eu1 N1 O1 66.4(3) 2 . . . ?
O8 Eu1 N1 O1 -174.7(3) . . . . ?
O8 Eu1 N1 O1 134.4(3) 2 . . . ?
O1 Eu1 N1 O1 -40.4(6) 2 . . . ?
N2 Eu1 N1 O1 40.7(3) 2 . . . ?
N2 Eu1 N1 O1 -81.0(3) . . . . ?
O5 Eu1 N1 O2 -173.7(4) 2 . . . ?
O5 Eu1 N1 O2 113.2(4) . . . . ?
O2 Eu1 N1 O2 -60.3(7) 2 . . . ?
O4 Eu1 N1 O2 63.2(4) . . . . ?
O4 Eu1 N1 O2 -123.6(4) 2 . . . ?
O8 Eu1 N1 O2 -4.8(4) . . . . ?
O8 Eu1 N1 O2 -55.7(4) 2 . . . ?
O1 Eu1 N1 O2 169.9(5) . . . . ?
O1 Eu1 N1 O2 129.5(4) 2 . . . ?
N2 Eu1 N1 O2 -149.4(4) 2 . . . ?
N2 Eu1 N1 O2 88.9(4) . . . . ?
O5 Eu1 N1 O3 -88(3) 2 . . . ?
O5 Eu1 N1 O3 -161(3) . . . . ?
O2 Eu1 N1 O3 25(3) 2 . . . ?
O2 Eu1 N1 O3 85(3) . . . . ?
O4 Eu1 N1 O3 149(3) . . . . ?
O4 Eu1 N1 O3 -38(3) 2 . . . ?
O8 Eu1 N1 O3 81(3) . . . . ?
O8 Eu1 N1 O3 30(3) 2 . . . ?
O1 Eu1 N1 O3 -105(3) . . . . ?
O1 Eu1 N1 O3 -145(3) 2 . . . ?
N2 Eu1 N1 O3 -64(3) 2 . . . ?
N2 Eu1 N1 O3 174(3) . . . . ?
Eu1 O8 N3 O9 180.0 . . . . ?
Eu1 O8 N3 O8 0.0 . . . 2 ?
O5 Eu1 N3 O9 78(100) 2 . . . ?
O5 Eu1 N3 O9 -102(100) . . . . ?
O2 Eu1 N3 O9 150(100) 2 . . . ?
O2 Eu1 N3 O9 -30(100) . . . . ?
O4 Eu1 N3 O9 -117(100) . . . . ?
O4 Eu1 N3 O9 63(100) 2 . . . ?
O8 Eu1 N3 O9 -114(100) . . . . ?
O8 Eu1 N3 O9 66(100) 2 . . . ?
O1 Eu1 N3 O9 -7(100) . . . . ?
O1 Eu1 N3 O9 173(100) 2 . . . ?
N2 Eu1 N3 O9 68(100) 2 . . . ?
N2 Eu1 N3 O9 -112(100) . . . . ?
O5 Eu1 N3 O8 12.25(19) 2 . . 2 ?
O5 Eu1 N3 O8 -167.75(19) . . . 2 ?
O2 Eu1 N3 O8 84.4(2) 2 . . 2 ?
O2 Eu1 N3 O8 -95.6(2) . . . 2 ?
O4 Eu1 N3 O8 177.34(19) . . . 2 ?
O4 Eu1 N3 O8 -2.66(19) 2 . . 2 ?
O8 Eu1 N3 O8 180.0 . . . 2 ?
O1 Eu1 N3 O8 -73.34(18) . . . 2 ?
O1 Eu1 N3 O8 106.66(18) 2 . . 2 ?
N2 Eu1 N3 O8 1.91(16) 2 . . 2 ?
N2 Eu1 N3 O8 -178.09(16) . . . 2 ?
O5 Eu1 N3 O8 -167.75(19) 2 . . . ?
O5 Eu1 N3 O8 12.25(19) . . . . ?
O2 Eu1 N3 O8 -95.6(2) 2 . . . ?
O2 Eu1 N3 O8 84.4(2) . . . . ?
O4 Eu1 N3 O8 -2.66(19) . . . . ?
O4 Eu1 N3 O8 177.34(19) 2 . . . ?
O8 Eu1 N3 O8 180.0 2 . . . ?
O1 Eu1 N3 O8 106.66(18) . . . . ?
O1 Eu1 N3 O8 -73.34(18) 2 . . . ?
N2 Eu1 N3 O8 -178.09(16) 2 . . . ?
N2 Eu1 N3 O8 1.91(16) . . . . ?
O5 Eu1 N2 O6 69(3) 2 . . . ?
O5 Eu1 N2 O6 90(3) . . . . ?
O2 Eu1 N2 O6 -30(3) 2 . . . ?
O2 Eu1 N2 O6 -172(3) . . . . ?
O4 Eu1 N2 O6 -94(3) . . . . ?
O4 Eu1 N2 O6 84(3) 2 . . . ?
O8 Eu1 N2 O6 -104(3) . . . . ?
O8 Eu1 N2 O6 -106(3) 2 . . . ?
O1 Eu1 N2 O6 138(3) . . . . ?
O1 Eu1 N2 O6 0(3) 2 . . . ?
N2 Eu1 N2 O6 75(3) 2 . . . ?
O5 Eu1 N2 O5 -20.6(3) 2 . . . ?
O2 Eu1 N2 O5 -120.1(3) 2 . . . ?
O2 Eu1 N2 O5 97.8(3) . . . . ?
O4 Eu1 N2 O5 176.0(4) . . . . ?
O4 Eu1 N2 O5 -5.9(4) 2 . . . ?
O8 Eu1 N2 O5 166.4(3) . . . . ?
O8 Eu1 N2 O5 164.2(2) 2 . . . ?
O1 Eu1 N2 O5 48.1(3) . . . . ?
O1 Eu1 N2 O5 -89.6(3) 2 . . . ?
N2 Eu1 N2 O5 -14.4(2) 2 . . . ?
O5 Eu1 N2 O4 163.3(3) 2 . . . ?
O5 Eu1 N2 O4 -176.0(4) . . . . ?
O2 Eu1 N2 O4 63.9(3) 2 . . . ?
O2 Eu1 N2 O4 -78.2(3) . . . . ?
O4 Eu1 N2 O4 178.03(8) 2 . . . ?
O8 Eu1 N2 O4 -9.6(3) . . . . ?
O8 Eu1 N2 O4 -11.9(4) 2 . . . ?
O1 Eu1 N2 O4 -127.9(3) . . . . ?
O1 Eu1 N2 O4 94.4(3) 2 . . . ?
N2 Eu1 N2 O4 169.5(3) 2 . . . ?
O6 N2 O4 Eu1 173.9(3) . . . . ?
O5 N2 O4 Eu1 -3.7(4) . . . . ?
O5 Eu1 O4 N2 -19.6(4) 2 . . . ?
O5 Eu1 O4 N2 2.2(2) . . . . ?
O2 Eu1 O4 N2 -120.3(3) 2 . . . ?
O2 Eu1 O4 N2 102.3(3) . . . . ?
O4 Eu1 O4 N2 -9.1(3) 2 . . . ?
O8 Eu1 O4 N2 169.6(4) . . . . ?
O8 Eu1 O4 N2 172.2(3) 2 . . . ?
O1 Eu1 O4 N2 55.2(3) . . . . ?
O1 Eu1 O4 N2 -75.5(3) 2 . . . ?
N2 Eu1 O4 N2 -16.6(5) 2 . . . ?
O2 N1 O1 Eu1 -9.3(5) . . . . ?
O3 N1 O1 Eu1 174.2(4) . . . . ?
O5 Eu1 O1 N1 -162.4(3) 2 . . . ?
O5 Eu1 O1 N1 119.7(3) . . . . ?
O2 Eu1 O1 N1 -113.6(4) 2 . . . ?
O2 Eu1 O1 N1 5.5(3) . . . . ?
O4 Eu1 O1 N1 79.1(3) . . . . ?
O4 Eu1 O1 N1 -107.3(3) 2 . . . ?
O8 Eu1 O1 N1 6.0(3) . . . . ?
O8 Eu1 O1 N1 -47.3(3) 2 . . . ?
O1 Eu1 O1 N1 158.0(3) 2 . . . ?
N2 Eu1 O1 N1 -134.9(3) 2 . . . ?
N2 Eu1 O1 N1 100.2(3) . . . . ?
O1 N1 O2 Eu1 9.6(5) . . . . ?
O3 N1 O2 Eu1 -174.0(4) . . . . ?
O5 Eu1 O2 N1 7.1(4) 2 . . . ?
O5 Eu1 O2 N1 -67.6(3) . . . . ?
O2 Eu1 O2 N1 147.3(4) 2 . . . ?
O4 Eu1 O2 N1 -118.5(3) . . . . ?
O4 Eu1 O2 N1 55.2(3) 2 . . . ?
O8 Eu1 O2 N1 174.8(4) . . . . ?
O8 Eu1 O2 N1 120.6(4) 2 . . . ?
O1 Eu1 O2 N1 -5.6(3) . . . . ?
O1 Eu1 O2 N1 -112.6(4) 2 . . . ?
N2 Eu1 O2 N1 32.0(4) 2 . . . ?
N2 Eu1 O2 N1 -93.1(3) . . . . ?
O6 N2 O5 Eu1 -173.8(3) . . . . ?
O4 N2 O5 Eu1 3.7(4) . . . . ?
O5 Eu1 O5 N2 158.6(3) 2 . . . ?
O2 Eu1 O5 N2 69.4(3) 2 . . . ?
O2 Eu1 O5 N2 -84.7(3) . . . . ?
O4 Eu1 O5 N2 -2.2(3) . . . . ?
O4 Eu1 O5 N2 176.2(3) 2 . . . ?
O8 Eu1 O5 N2 -15.4(3) . . . . ?
O8 Eu1 O5 N2 -46.1(5) 2 . . . ?
O1 Eu1 O5 N2 -129.2(3) . . . . ?
O1 Eu1 O5 N2 79.8(3) 2 . . . ?
N2 Eu1 O5 N2 167.7(2) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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-Tb
_database_code_depnum_ccdc_archive 'CCDC 1577338'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 N11 O15 Tb'
_chemical_formula_weight         857.41

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.434(2)
_cell_length_b                   19.348(4)
_cell_length_c                   13.721(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                90.00
_cell_volume                     3015.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5620
_cell_measurement_theta_min      2.0793
_cell_measurement_theta_max      27.4851

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_T_max  0.8674
_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            18074
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3413
_reflns_number_gt                3385
_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. 
;

_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)+(0.0856P)²+17.6718P] 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         3413
_refine_ls_number_parameters     232
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.040
_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
N5 N 0.5143(4) 0.1346(2) -0.0193(3) 0.0301(8) Uani 1 1 d . . .
N4 N 0.5762(4) 0.2391(2) 0.0831(4) 0.0359(9) Uani 1 1 d . . .
C6 C 0.3661(4) 0.2607(2) 0.0342(3) 0.0251(8) Uani 1 1 d . . .
N6 N 0.2159(3) 0.1935(2) -0.0523(3) 0.0257(7) Uani 1 1 d . . .
C7 C 0.3294(4) 0.2004(2) -0.0205(3) 0.0252(8) Uani 1 1 d . . .
C5 C 0.4858(4) 0.2838(2) 0.0774(4) 0.0281(9) Uani 1 1 d . . .
C12 C 0.5798(4) 0.0824(3) -0.0479(4) 0.0337(10) Uani 1 1 d . . .
H12 H 0.6596 0.0808 -0.0252 0.040 Uiso 1 1 calc R . .
C4 C 0.5041(4) 0.3506(3) 0.1130(4) 0.0339(10) Uani 1 1 d . . .
H4 H 0.4421 0.3819 0.1083 0.041 Uiso 1 1 calc R . .
C8 C 0.3999(4) 0.1400(2) -0.0515(3) 0.0255(8) Uani 1 1 d . . .
C10 C 0.4132(5) 0.0342(3) -0.1417(4) 0.0324(10) Uani 1 1 d . . .
H10 H 0.3780 -0.0002 -0.1825 0.039 Uiso 1 1 calc R . .
C3 C 0.6150(5) 0.3706(3) 0.1554(5) 0.0391(12) Uani 1 1 d . . .
H3 H 0.6279 0.4152 0.1792 0.047 Uiso 1 1 calc R . .
C11 C 0.5327(5) 0.0311(3) -0.1096(4) 0.0347(10) Uani 1 1 d . . .
H11 H 0.5794 -0.0045 -0.1292 0.042 Uiso 1 1 calc R . .
C9 C 0.3460(4) 0.0891(3) -0.1125(4) 0.0291(9) Uani 1 1 d . . .
H9 H 0.2658 0.0915 -0.1337 0.035 Uiso 1 1 calc R . .
C1 C 0.6837(4) 0.2576(3) 0.1235(5) 0.0424(13) Uani 1 1 d . . .
H1 H 0.7449 0.2258 0.1260 0.051 Uiso 1 1 calc R . .
C2 C 0.7058(4) 0.3233(3) 0.1619(4) 0.0392(12) Uani 1 1 d . . .
H2 H 0.7804 0.3352 0.1913 0.047 Uiso 1 1 calc R . .
Tb1 Tb 0.0000 0.111714(14) 0.2500 0.02575(13) Uani 1 2 d S . .
O7 O -0.0491(3) 0.22725(17) 0.1781(3) 0.0329(7) Uani 1 1 d . . .
O8 O 0.0000 0.3251(2) 0.2500 0.0329(10) Uani 1 2 d S . .
O3 O 0.3362(5) 0.1155(2) 0.1693(5) 0.0595(14) Uani 1 1 d U . .
N1 N 0.2354(5) 0.1130(2) 0.1885(4) 0.0421(11) Uani 1 1 d U . .
N3 N 0.0000 0.2614(3) 0.2500 0.0269(11) Uani 1 2 d S . .
O6 O 0.1535(4) 0.0077(2) 0.4898(3) 0.0478(10) Uani 1 1 d U . .
O4 O 0.1155(7) 0.1043(2) 0.4112(4) 0.0715(16) Uani 1 1 d U . .
N2 N 0.1031(4) 0.0391(2) 0.4212(3) 0.0365(9) Uani 1 1 d U . .
O2 O 0.1957(5) 0.0607(3) 0.2277(5) 0.0794(16) Uani 1 1 d U . .
O5 O 0.0406(4) 0.0105(2) 0.3526(3) 0.0522(11) Uani 1 1 d U . .
O1 O 0.1620(5) 0.1575(3) 0.1663(5) 0.0778(16) Uani 1 1 d U . .


_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
N5 C8 1.336(6) . ?
N5 C12 1.344(6) . ?
N4 C5 1.342(6) . ?
N4 C1 1.338(6) . ?
C6 N6 1.335(6) 7 ?
C6 C7 1.423(6) . ?
C6 C5 1.496(6) . ?
N6 C7 1.328(6) . ?
N6 C6 1.335(6) 7 ?
C7 C8 1.509(6) . ?
C5 C4 1.388(7) . ?
C12 C11 1.373(8) . ?
C12 H12 0.9300 . ?
C4 C3 1.388(7) . ?
C4 H4 0.9300 . ?
C8 C9 1.391(7) . ?
C10 C9 1.397(7) . ?
C10 C11 1.388(7) . ?
C10 H10 0.9300 . ?
C3 C2 1.378(8) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C1 C2 1.388(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
Tb1 O5 2.426(4) 2 ?
Tb1 O5 2.426(4) . ?
Tb1 O4 2.446(5) . ?
Tb1 O4 2.446(5) 2 ?
Tb1 O1 2.455(5) 2 ?
Tb1 O1 2.455(5) . ?
Tb1 O7 2.481(4) 2 ?
Tb1 O7 2.481(3) . ?
Tb1 O2 2.496(5) 2 ?
Tb1 O2 2.496(5) . ?
Tb1 N2 2.872(4) 2 ?
Tb1 N2 2.872(4) . ?
O7 N3 1.264(4) . ?
O8 N3 1.232(7) . ?
O3 N1 1.212(7) . ?
N1 O1 1.218(7) . ?
N1 O2 1.256(7) . ?
N3 O7 1.264(4) 2 ?
O6 N2 1.209(6) . ?
O4 N2 1.279(6) . ?
N2 O5 1.244(6) . ?

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
C8 N5 C12 121.3(4) . . ?
C5 N4 C1 121.1(5) . . ?
N6 C6 C7 118.2(4) 7 . ?
N6 C6 C5 110.9(4) 7 . ?
C7 C6 C5 130.9(4) . . ?
C7 N6 C6 123.5(4) . 7 ?
N6 C7 C6 118.3(4) . . ?
N6 C7 C8 111.2(4) . . ?
C6 C7 C8 130.5(4) . . ?
N4 C5 C4 119.7(4) . . ?
N4 C5 C6 119.6(4) . . ?
C4 C5 C6 120.8(4) . . ?
N5 C12 C11 122.2(5) . . ?
N5 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N5 C8 C9 119.6(4) . . ?
N5 C8 C7 120.1(4) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C1 C2 121.4(5) . . ?
N4 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
O5 Tb1 O5 72.3(2) 2 . ?
O5 Tb1 O4 121.63(15) 2 . ?
O5 Tb1 O4 51.72(15) . . ?
O5 Tb1 O4 51.72(15) 2 2 ?
O5 Tb1 O4 121.63(15) . 2 ?
O4 Tb1 O4 173.2(2) . 2 ?
O5 Tb1 O1 117.34(17) 2 2 ?
O5 Tb1 O1 97.1(2) . 2 ?
O4 Tb1 O1 87.5(3) . 2 ?
O4 Tb1 O1 95.0(3) 2 2 ?
O5 Tb1 O1 97.1(2) 2 . ?
O5 Tb1 O1 117.34(17) . . ?
O4 Tb1 O1 95.0(3) . . ?
O4 Tb1 O1 87.5(3) 2 . ?
O1 Tb1 O1 137.7(3) 2 . ?
O5 Tb1 O7 167.83(15) 2 2 ?
O5 Tb1 O7 118.52(13) . 2 ?
O4 Tb1 O7 67.66(13) . 2 ?
O4 Tb1 O7 119.10(13) 2 2 ?
O1 Tb1 O7 68.72(14) 2 2 ?
O1 Tb1 O7 73.27(19) . 2 ?
O5 Tb1 O7 118.52(13) 2 . ?
O5 Tb1 O7 167.83(15) . . ?
O4 Tb1 O7 119.10(13) . . ?
O4 Tb1 O7 67.66(13) 2 . ?
O1 Tb1 O7 73.27(19) 2 . ?
O1 Tb1 O7 68.72(14) . . ?
O7 Tb1 O7 51.45(16) 2 . ?
O5 Tb1 O2 68.74(18) 2 2 ?
O5 Tb1 O2 74.0(2) . 2 ?
O4 Tb1 O2 105.3(3) . 2 ?
O4 Tb1 O2 71.9(3) 2 2 ?
O1 Tb1 O2 49.50(17) 2 2 ?
O1 Tb1 O2 159.3(3) . 2 ?
O7 Tb1 O2 118.22(15) 2 2 ?
O7 Tb1 O2 103.89(19) . 2 ?
O5 Tb1 O2 73.9(2) 2 . ?
O5 Tb1 O2 68.74(18) . . ?
O4 Tb1 O2 71.9(3) . . ?
O4 Tb1 O2 105.3(3) 2 . ?
O1 Tb1 O2 159.3(3) 2 . ?
O1 Tb1 O2 49.50(17) . . ?
O7 Tb1 O2 103.89(19) 2 . ?
O7 Tb1 O2 118.22(15) . . ?
O2 Tb1 O2 133.4(3) 2 . ?
O5 Tb1 N2 25.43(13) 2 2 ?
O5 Tb1 N2 96.46(14) . 2 ?
O4 Tb1 N2 147.02(14) . 2 ?
O4 Tb1 N2 26.30(14) 2 2 ?
O1 Tb1 N2 107.39(17) 2 2 ?
O1 Tb1 N2 93.1(2) . 2 ?
O7 Tb1 N2 144.97(12) 2 2 ?
O7 Tb1 N2 93.62(12) . 2 ?
O2 Tb1 N2 67.49(17) 2 2 ?
O2 Tb1 N2 89.7(2) . 2 ?
O5 Tb1 N2 96.46(14) 2 . ?
O5 Tb1 N2 25.43(13) . . ?
O4 Tb1 N2 26.30(14) . . ?
O4 Tb1 N2 147.02(14) 2 . ?
O1 Tb1 N2 93.1(2) 2 . ?
O1 Tb1 N2 107.39(17) . . ?
O7 Tb1 N2 93.62(12) 2 . ?
O7 Tb1 N2 144.97(12) . . ?
O2 Tb1 N2 89.7(2) 2 . ?
O2 Tb1 N2 67.49(17) . . ?
N2 Tb1 N2 121.39(18) 2 . ?
N3 O7 Tb1 95.8(3) . . ?
O3 N1 O1 124.2(5) . . ?
O3 N1 O2 121.7(5) . . ?
O1 N1 O2 113.9(5) . . ?
O3 N1 Tb1 175.4(5) . . ?
O1 N1 Tb1 56.3(3) . . ?
O2 N1 Tb1 58.5(3) . . ?
O8 N3 O7 121.5(3) . 2 ?
O8 N3 O7 121.5(3) . . ?
O7 N3 O7 116.9(5) 2 . ?
O8 N3 Tb1 180.0 . . ?
O7 N3 Tb1 58.5(3) 2 . ?
O7 N3 Tb1 58.5(3) . . ?
N2 O4 Tb1 95.8(3) . . ?
O6 N2 O5 123.1(5) . . ?
O6 N2 O4 122.1(5) . . ?
O5 N2 O4 114.7(5) . . ?
O6 N2 Tb1 175.3(4) . . ?
O5 N2 Tb1 56.8(2) . . ?
O4 N2 Tb1 57.9(3) . . ?
N1 O2 Tb1 96.2(4) . . ?
N2 O5 Tb1 97.7(3) . . ?
N1 O1 Tb1 99.4(4) . . ?

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
C6 N6 C7 C6 -1.3(8) 7 . . . ?
C6 N6 C7 C8 179.3(4) 7 . . . ?
N6 C6 C7 N6 1.3(7) 7 . . . ?
C5 C6 C7 N6 -178.6(5) . . . . ?
N6 C6 C7 C8 -179.5(4) 7 . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C1 N4 C5 C4 0.8(8) . . . . ?
C1 N4 C5 C6 -178.3(5) . . . . ?
N6 C6 C5 N4 167.6(5) 7 . . . ?
C7 C6 C5 N4 -12.6(8) . . . . ?
N6 C6 C5 C4 -11.6(7) 7 . . . ?
C7 C6 C5 C4 168.3(5) . . . . ?
C8 N5 C12 C11 -1.5(8) . . . . ?
N4 C5 C4 C3 -1.0(8) . . . . ?
C6 C5 C4 C3 178.2(5) . . . . ?
C12 N5 C8 C9 2.9(7) . . . . ?
C12 N5 C8 C7 -178.2(4) . . . . ?
N6 C7 C8 N5 -174.1(4) . . . . ?
C6 C7 C8 N5 6.6(8) . . . . ?
N6 C7 C8 C9 4.8(6) . . . . ?
C6 C7 C8 C9 -174.5(5) . . . . ?
C5 C4 C3 C2 -0.1(9) . . . . ?
N5 C12 C11 C10 -0.6(8) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C11 C10 C9 C8 0.0(7) . . . . ?
N5 C8 C9 C10 -2.1(7) . . . . ?
C7 C8 C9 C10 179.0(4) . . . . ?
C5 N4 C1 C2 0.5(9) . . . . ?
C4 C3 C2 C1 1.4(10) . . . . ?
N4 C1 C2 C3 -1.6(10) . . . . ?
O5 Tb1 O7 N3 -171.70(19) 2 . . . ?
O5 Tb1 O7 N3 37.0(7) . . . . ?
O4 Tb1 O7 N3 -1.5(3) . . . . ?
O4 Tb1 O7 N3 178.6(3) 2 . . . ?
O1 Tb1 O7 N3 75.8(2) 2 . . . ?
O1 Tb1 O7 N3 -85.1(3) . . . . ?
O7 Tb1 O7 N3 0.0 2 . . . ?
O2 Tb1 O7 N3 115.2(2) 2 . . . ?
O2 Tb1 O7 N3 -85.5(3) . . . . ?
N2 Tb1 O7 N3 -177.1(2) 2 . . . ?
N2 Tb1 O7 N3 5.1(4) . . . . ?
O5 Tb1 N1 O3 -149(5) 2 . . . ?
O5 Tb1 N1 O3 -77(5) . . . . ?
O4 Tb1 N1 O3 -27(5) . . . . ?
O4 Tb1 N1 O3 160(5) 2 . . . ?
O1 Tb1 N1 O3 37(5) 2 . . . ?
O1 Tb1 N1 O3 98(5) . . . . ?
O7 Tb1 N1 O3 41(5) 2 . . . ?
O7 Tb1 N1 O3 92(5) . . . . ?
O2 Tb1 N1 O3 -134(5) 2 . . . ?
O2 Tb1 N1 O3 -93(5) . . . . ?
N2 Tb1 N1 O3 -174(5) 2 . . . ?
N2 Tb1 N1 O3 -53(5) . . . . ?
O5 Tb1 N1 O1 112.9(5) 2 . . . ?
O5 Tb1 N1 O1 -174.9(5) . . . . ?
O4 Tb1 N1 O1 -124.5(5) . . . . ?
O4 Tb1 N1 O1 62.3(5) 2 . . . ?
O1 Tb1 N1 O1 -61.0(10) 2 . . . ?
O7 Tb1 N1 O1 -56.5(5) 2 . . . ?
O7 Tb1 N1 O1 -5.5(5) . . . . ?
O2 Tb1 N1 O1 128.4(7) 2 . . . ?
O2 Tb1 N1 O1 168.8(8) . . . . ?
N2 Tb1 N1 O1 88.3(5) 2 . . . ?
N2 Tb1 N1 O1 -150.4(5) . . . . ?
O5 Tb1 N1 O2 -55.9(5) 2 . . . ?
O5 Tb1 N1 O2 16.2(5) . . . . ?
O4 Tb1 N1 O2 66.6(5) . . . . ?
O4 Tb1 N1 O2 -106.5(5) 2 . . . ?
O1 Tb1 N1 O2 130.2(7) 2 . . . ?
O1 Tb1 N1 O2 -168.8(8) . . . . ?
O7 Tb1 N1 O2 134.6(5) 2 . . . ?
O7 Tb1 N1 O2 -174.3(5) . . . . ?
O2 Tb1 N1 O2 -40.4(10) 2 . . . ?
N2 Tb1 N1 O2 -80.5(5) 2 . . . ?
N2 Tb1 N1 O2 40.7(5) . . . . ?
Tb1 O7 N3 O8 180.0 . . . . ?
Tb1 O7 N3 O7 0.0 . . . 2 ?
O5 Tb1 N3 O8 78(100) 2 . . . ?
O5 Tb1 N3 O8 -102(100) . . . . ?
O4 Tb1 N3 O8 -116(100) . . . . ?
O4 Tb1 N3 O8 64(100) 2 . . . ?
O1 Tb1 N3 O8 -30(100) 2 . . . ?
O1 Tb1 N3 O8 150(100) . . . . ?
O7 Tb1 N3 O8 -115(100) 2 . . . ?
O7 Tb1 N3 O8 65(100) . . . . ?
O2 Tb1 N3 O8 -8(100) 2 . . . ?
O2 Tb1 N3 O8 172(100) . . . . ?
N2 Tb1 N3 O8 69(100) 2 . . . ?
N2 Tb1 N3 O8 -111(100) . . . . ?
O5 Tb1 N3 O7 -167.6(3) 2 . . 2 ?
O5 Tb1 N3 O7 12.4(3) . . . 2 ?
O4 Tb1 N3 O7 -1.3(3) . . . 2 ?
O4 Tb1 N3 O7 178.7(3) 2 . . 2 ?
O1 Tb1 N3 O7 84.7(3) 2 . . 2 ?
O1 Tb1 N3 O7 -95.3(3) . . . 2 ?
O7 Tb1 N3 O7 180.0 . . . 2 ?
O2 Tb1 N3 O7 107.0(3) 2 . . 2 ?
O2 Tb1 N3 O7 -73.0(3) . . . 2 ?
N2 Tb1 N3 O7 -176.7(2) 2 . . 2 ?
N2 Tb1 N3 O7 3.3(2) . . . 2 ?
O5 Tb1 N3 O7 12.4(3) 2 . . . ?
O5 Tb1 N3 O7 -167.6(3) . . . . ?
O4 Tb1 N3 O7 178.7(3) . . . . ?
O4 Tb1 N3 O7 -1.3(3) 2 . . . ?
O1 Tb1 N3 O7 -95.3(3) 2 . . . ?
O1 Tb1 N3 O7 84.7(3) . . . . ?
O7 Tb1 N3 O7 180.0 2 . . . ?
O2 Tb1 N3 O7 -73.0(3) 2 . . . ?
O2 Tb1 N3 O7 107.0(3) . . . . ?
N2 Tb1 N3 O7 3.3(2) 2 . . . ?
N2 Tb1 N3 O7 -176.7(2) . . . . ?
O5 Tb1 O4 N2 -18.6(6) 2 . . . ?
O5 Tb1 O4 N2 1.1(4) . . . . ?
O4 Tb1 O4 N2 -9.1(5) 2 . . . ?
O1 Tb1 O4 N2 102.3(5) 2 . . . ?
O1 Tb1 O4 N2 -120.1(5) . . . . ?
O7 Tb1 O4 N2 170.3(5) 2 . . . ?
O7 Tb1 O4 N2 171.5(4) . . . . ?
O2 Tb1 O4 N2 55.6(5) 2 . . . ?
O2 Tb1 O4 N2 -75.7(5) . . . . ?
N2 Tb1 O4 N2 -16.5(8) 2 . . . ?
Tb1 O4 N2 O6 174.5(5) . . . . ?
Tb1 O4 N2 O5 -1.9(6) . . . . ?
O5 Tb1 N2 O6 73(5) 2 . . . ?
O5 Tb1 N2 O6 91(5) . . . . ?
O4 Tb1 N2 O6 -91(5) . . . . ?
O4 Tb1 N2 O6 87(5) 2 . . . ?
O1 Tb1 N2 O6 -169(5) 2 . . . ?
O1 Tb1 N2 O6 -27(5) . . . . ?
O7 Tb1 N2 O6 -100(5) 2 . . . ?
O7 Tb1 N2 O6 -104(5) . . . . ?
O2 Tb1 N2 O6 142(5) 2 . . . ?
O2 Tb1 N2 O6 3(5) . . . . ?
N2 Tb1 N2 O6 78(5) 2 . . . ?
O5 Tb1 N2 O5 -17.9(5) 2 . . . ?
O4 Tb1 N2 O5 177.9(7) . . . . ?
O4 Tb1 N2 O5 -4.0(6) 2 . . . ?
O1 Tb1 N2 O5 100.0(4) 2 . . . ?
O1 Tb1 N2 O5 -117.5(4) . . . . ?
O7 Tb1 N2 O5 168.9(4) 2 . . . ?
O7 Tb1 N2 O5 164.9(3) . . . . ?
O2 Tb1 N2 O5 50.6(4) 2 . . . ?
O2 Tb1 N2 O5 -87.6(4) . . . . ?
N2 Tb1 N2 O5 -12.5(3) 2 . . . ?
O5 Tb1 N2 O4 164.2(5) 2 . . . ?
O5 Tb1 N2 O4 -177.9(7) . . . . ?
O4 Tb1 N2 O4 178.04(11) 2 . . . ?
O1 Tb1 N2 O4 -77.9(5) 2 . . . ?
O1 Tb1 N2 O4 64.6(5) . . . . ?
O7 Tb1 N2 O4 -9.0(5) 2 . . . ?
O7 Tb1 N2 O4 -13.0(6) . . . . ?
O2 Tb1 N2 O4 -127.3(5) 2 . . . ?
O2 Tb1 N2 O4 94.5(5) . . . . ?
N2 Tb1 N2 O4 169.5(5) 2 . . . ?
O3 N1 O2 Tb1 174.6(6) . . . . ?
O1 N1 O2 Tb1 -10.1(7) . . . . ?
O5 Tb1 O2 N1 120.6(5) 2 . . . ?
O5 Tb1 O2 N1 -162.6(6) . . . . ?
O4 Tb1 O2 N1 -107.5(5) . . . . ?
O4 Tb1 O2 N1 78.9(5) 2 . . . ?
O1 Tb1 O2 N1 -113.3(5) 2 . . . ?
O1 Tb1 O2 N1 6.0(4) . . . . ?
O7 Tb1 O2 N1 -47.0(5) 2 . . . ?
O7 Tb1 O2 N1 6.4(6) . . . . ?
O2 Tb1 O2 N1 158.3(5) 2 . . . ?
N2 Tb1 O2 N1 100.4(5) 2 . . . ?
N2 Tb1 O2 N1 -135.2(5) . . . . ?
O6 N2 O5 Tb1 -174.4(5) . . . . ?
O4 N2 O5 Tb1 1.9(6) . . . . ?
O5 Tb1 O5 N2 161.3(5) 2 . . . ?
O4 Tb1 O5 N2 -1.2(4) . . . . ?
O4 Tb1 O5 N2 177.4(4) 2 . . . ?
O1 Tb1 O5 N2 -82.3(4) 2 . . . ?
O1 Tb1 O5 N2 72.3(4) . . . . ?
O7 Tb1 O5 N2 -12.6(4) 2 . . . ?
O7 Tb1 O5 N2 -45.0(8) . . . . ?
O2 Tb1 O5 N2 -126.4(4) 2 . . . ?
O2 Tb1 O5 N2 82.1(4) . . . . ?
N2 Tb1 O5 N2 169.2(3) 2 . . . ?
O3 N1 O1 Tb1 -174.5(6) . . . . ?
O2 N1 O1 Tb1 10.4(7) . . . . ?
O5 Tb1 O1 N1 -68.0(5) 2 . . . ?
O5 Tb1 O1 N1 5.7(6) . . . . ?
O4 Tb1 O1 N1 54.8(5) . . . . ?
O4 Tb1 O1 N1 -118.9(5) 2 . . . ?
O1 Tb1 O1 N1 146.5(5) 2 . . . ?
O7 Tb1 O1 N1 119.6(5) 2 . . . ?
O7 Tb1 O1 N1 174.1(6) . . . . ?
O2 Tb1 O1 N1 -113.4(6) 2 . . . ?
O2 Tb1 O1 N1 -6.3(4) . . . . ?
N2 Tb1 O1 N1 -93.2(5) 2 . . . ?
N2 Tb1 O1 N1 31.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.032
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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-Y
_database_code_depnum_ccdc_archive 'CCDC 1577340'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 N11 O15 Y'
_chemical_formula_weight         787.39

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.569(2)
_cell_length_b                   12.133(2)
_cell_length_c                   12.816(3)
_cell_angle_alpha                111.04(3)
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                101.65(3)
_cell_volume                     1494.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5101
_cell_measurement_theta_min      1.7113
_cell_measurement_theta_max      27.4837

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  0.8063
_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            19084
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6809
_reflns_number_gt                6262
_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. 
;

_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)+(0.0697P)²+1.6746P] 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         6809
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
N9 N 0.7549(3) 0.4973(3) -0.2199(2) 0.0308(6) Uani 1 1 d . . .
N6 N 0.2910(3) 0.1194(3) 0.3434(3) 0.0376(7) Uani 1 1 d . . .
N7 N 0.2856(3) 0.2240(3) 0.5532(3) 0.0429(8) Uani 1 1 d . . .
Y2 Y 0.82879(2) 0.23961(2) 0.21635(2) 0.01806(9) Uani 1 1 d . . .
N5 N 0.9958(3) 0.1614(3) 0.0448(2) 0.0294(6) Uani 1 1 d . . .
N2 N 0.6486(3) 0.3052(3) 0.3820(2) 0.0336(6) Uani 1 1 d . . .
O10 O 0.9685(2) 0.4430(2) 0.3039(2) 0.0379(6) Uani 1 1 d . . .
O15 O 1.0670(3) 0.1218(2) -0.0263(2) 0.0393(6) Uani 1 1 d . . .
O2 O 0.7049(3) 0.0280(2) 0.1468(2) 0.0406(6) Uani 1 1 d . . .
O8 O 0.8089(2) 0.3630(2) 0.1059(2) 0.0333(5) Uani 1 1 d . . .
O7 O 0.6421(2) 0.2180(2) 0.0854(2) 0.0346(5) Uani 1 1 d . . .
O6 O 0.5716(3) 0.3306(3) 0.4516(2) 0.0512(7) Uani 1 1 d . . .
O14 O 1.0393(2) 0.2335(2) 0.1455(2) 0.0352(5) Uani 1 1 d . . .
O5 O 0.6882(3) 0.3691(2) 0.3252(2) 0.0399(6) Uani 1 1 d . . .
O11 O 0.9912(3) 0.3129(2) 0.3775(2) 0.0412(6) Uani 1 1 d . . .
O4 O 0.6951(3) 0.2103(2) 0.3616(2) 0.0392(6) Uani 1 1 d . . .
O13 O 0.8738(2) 0.1336(2) 0.0247(2) 0.0390(6) Uani 1 1 d . . .
N3 N 0.6985(3) 0.3014(3) 0.0529(2) 0.0333(6) Uani 1 1 d . . .
O12 O 1.1248(3) 0.4906(3) 0.4368(2) 0.0478(7) Uani 1 1 d . . .
O1 O 0.8801(3) 0.0723(2) 0.2564(2) 0.0414(6) Uani 1 1 d . . .
N4 N 1.0314(3) 0.4188(3) 0.3756(2) 0.0351(6) Uani 1 1 d . . .
O9 O 0.6502(3) 0.3220(3) -0.0234(3) 0.0545(8) Uani 1 1 d . . .
N1 N 0.7787(3) -0.0070(3) 0.2023(3) 0.0373(7) Uani 1 1 d . . .
O3 O 0.7540(3) -0.1078(3) 0.2047(3) 0.0544(8) Uani 1 1 d . . .
N8 N 0.5026(3) 0.0606(3) 0.6113(2) 0.0315(6) Uani 1 1 d . . .
C6 C 0.4391(3) 0.0326(3) 0.4241(3) 0.0310(7) Uani 1 1 d . . .
C5 C 0.3837(3) 0.0541(3) 0.3275(3) 0.0309(7) Uani 1 1 d . . .
C1 C 0.2354(4) 0.1385(4) 0.2579(3) 0.0420(9) Uani 1 1 d . . .
H1 H 0.1713 0.1829 0.2709 0.050 Uiso 1 1 calc R . .
C7 C 0.4415(3) 0.0963(3) 0.5417(3) 0.0301(7) Uani 1 1 d . . .
C4 C 0.4239(3) 0.0072(3) 0.2220(3) 0.0365(8) Uani 1 1 d . . .
H4 H 0.4873 -0.0380 0.2100 0.044 Uiso 1 1 calc R . .
C9 C 0.4307(4) 0.2736(3) 0.7153(3) 0.0412(8) Uani 1 1 d . . .
H9 H 0.5004 0.2595 0.7501 0.049 Uiso 1 1 calc R . .
C8 C 0.3847(4) 0.2024(3) 0.6044(3) 0.0363(8) Uani 1 1 d . . .
C3 C 0.3682(4) 0.0287(4) 0.1337(3) 0.0424(9) Uani 1 1 d . . .
H3 H 0.3958 -0.0007 0.0624 0.051 Uiso 1 1 calc R . .
C2 C 0.2725(4) 0.0931(3) 0.1517(4) 0.0437(9) Uani 1 1 d . . .
H2 H 0.2334 0.1058 0.0927 0.052 Uiso 1 1 calc R . .
C12 C 0.2291(5) 0.3152(4) 0.6095(4) 0.0527(11) Uani 1 1 d . . .
H12 H 0.1617 0.3300 0.5724 0.063 Uiso 1 1 calc R . .
C10 C 0.3709(5) 0.3660(3) 0.7731(4) 0.0501(11) Uani 1 1 d . . .
H10 H 0.3999 0.4141 0.8477 0.060 Uiso 1 1 calc R . .
C11 C 0.2682(5) 0.3871(4) 0.7206(4) 0.0542(12) Uani 1 1 d . . .
H11 H 0.2266 0.4482 0.7591 0.065 Uiso 1 1 calc R . .
C17 C 0.7901(3) 0.5466(3) -0.1089(3) 0.0276(6) Uani 1 1 d . . .
C18 C 0.9000(3) 0.5140(3) -0.0605(3) 0.0272(6) Uani 1 1 d . . .
C13 C 0.6605(3) 0.5294(3) -0.2671(3) 0.0346(7) Uani 1 1 d . . .
H13 H 0.6394 0.4947 -0.3445 0.042 Uiso 1 1 calc R . .
C15 C 0.6279(3) 0.6630(3) -0.0875(3) 0.0381(8) Uani 1 1 d . . .
H15 H 0.5836 0.7184 -0.0422 0.046 Uiso 1 1 calc R . .
C14 C 0.5950(3) 0.6123(3) -0.2027(3) 0.0382(8) Uani 1 1 d . . .
H14 H 0.5299 0.6341 -0.2356 0.046 Uiso 1 1 calc R . .
C16 C 0.7265(3) 0.6313(3) -0.0399(3) 0.0335(7) Uani 1 1 d . . .
H16 H 0.7500 0.6661 0.0372 0.040 Uiso 1 1 calc R . .
N10 N 0.8604(3) 0.3179(3) -0.3004(2) 0.0337(6) Uani 1 1 d . . .
C20 C 0.9257(3) 0.3079(3) -0.2146(3) 0.0301(7) Uani 1 1 d . . .
C21 C 0.9711(3) 0.2026(3) -0.2310(3) 0.0332(7) Uani 1 1 d . . .
H21 H 1.0150 0.1943 -0.1716 0.040 Uiso 1 1 calc R . .
C22 C 0.9500(4) 0.1117(3) -0.3356(3) 0.0399(8) Uani 1 1 d . . .
H22 H 0.9800 0.0416 -0.3474 0.048 Uiso 1 1 calc R . .
C23 C 0.8840(4) 0.1249(3) -0.4236(3) 0.0409(8) Uani 1 1 d . . .
H23 H 0.8697 0.0645 -0.4950 0.049 Uiso 1 1 calc R . .
C24 C 0.8400(4) 0.2296(3) -0.4027(3) 0.0412(8) Uani 1 1 d . . .
H24 H 0.7952 0.2392 -0.4609 0.049 Uiso 1 1 calc R . .
N11 N 0.9464(3) 0.5964(2) 0.0419(2) 0.0280(6) Uani 1 1 d . . .
C19 C 0.9563(3) 0.4121(3) -0.1043(3) 0.0280(6) Uani 1 1 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
N9 C17 1.341(4) . ?
N9 C13 1.347(4) . ?
N6 C1 1.346(5) . ?
N6 C5 1.355(4) . ?
N7 C8 1.342(5) . ?
N7 C12 1.347(5) . ?
Y2 O1 2.421(3) . ?
Y2 O14 2.425(3) . ?
Y2 O8 2.434(2) . ?
Y2 O11 2.435(3) . ?
Y2 O13 2.437(3) . ?
Y2 O4 2.443(3) . ?
Y2 O10 2.450(3) . ?
Y2 O2 2.461(3) . ?
Y2 O5 2.464(3) . ?
Y2 O7 2.475(3) . ?
Y2 N5 2.860(3) . ?
Y2 N1 2.870(3) . ?
N5 O15 1.219(4) . ?
N5 O13 1.261(4) . ?
N5 O14 1.282(4) . ?
N2 O6 1.219(4) . ?
N2 O5 1.261(4) . ?
N2 O4 1.286(4) . ?
O10 N4 1.273(4) . ?
O2 N1 1.275(4) . ?
O8 N3 1.278(4) . ?
O7 N3 1.274(4) . ?
O11 N4 1.277(4) . ?
N3 O9 1.219(4) . ?
O12 N4 1.216(4) . ?
O1 N1 1.276(4) . ?
N1 O3 1.210(4) . ?
N8 C7 1.331(4) . ?
N8 C6 1.337(4) 2_656 ?
C6 N8 1.337(4) 2_656 ?
C6 C7 1.422(5) . ?
C6 C5 1.486(5) . ?
C5 C4 1.379(5) . ?
C1 C2 1.370(6) . ?
C1 H1 0.9300 . ?
C7 C8 1.501(5) . ?
C4 C3 1.394(5) . ?
C4 H4 0.9300 . ?
C9 C10 1.383(6) . ?
C9 C8 1.386(5) . ?
C9 H9 0.9300 . ?
C3 C2 1.373(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C12 C11 1.377(7) . ?
C12 H12 0.9300 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C17 C16 1.393(5) . ?
C17 C18 1.492(4) . ?
C18 N11 1.340(4) . ?
C18 C19 1.417(4) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.382(5) . ?
C15 C14 1.386(5) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
N10 C24 1.342(5) . ?
N10 C20 1.342(4) . ?
C20 C21 1.402(5) . ?
C20 C19 1.494(5) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N11 C19 1.334(4) 2_765 ?
C19 N11 1.334(4) 2_765 ?

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
C17 N9 C13 121.5(3) . . ?
C1 N6 C5 121.5(3) . . ?
C8 N7 C12 120.1(4) . . ?
O1 Y2 O14 78.69(9) . . ?
O1 Y2 O8 156.89(9) . . ?
O14 Y2 O8 84.76(9) . . ?
O1 Y2 O11 69.20(10) . . ?
O14 Y2 O11 72.36(9) . . ?
O8 Y2 O11 120.81(9) . . ?
O1 Y2 O13 85.99(10) . . ?
O14 Y2 O13 52.44(8) . . ?
O8 Y2 O13 71.10(9) . . ?
O11 Y2 O13 123.07(9) . . ?
O1 Y2 O4 72.41(9) . . ?
O14 Y2 O4 144.86(9) . . ?
O8 Y2 O4 128.13(8) . . ?
O11 Y2 O4 78.91(9) . . ?
O13 Y2 O4 141.54(9) . . ?
O1 Y2 O10 119.94(9) . . ?
O14 Y2 O10 72.28(9) . . ?
O8 Y2 O10 68.88(9) . . ?
O11 Y2 O10 52.38(9) . . ?
O13 Y2 O10 112.92(9) . . ?
O4 Y2 O10 105.44(9) . . ?
O1 Y2 O2 52.39(9) . . ?
O14 Y2 O2 105.80(9) . . ?
O8 Y2 O2 118.80(9) . . ?
O11 Y2 O2 119.78(9) . . ?
O13 Y2 O2 70.06(10) . . ?
O4 Y2 O2 71.55(9) . . ?
O10 Y2 O2 172.15(8) . . ?
O1 Y2 O5 123.95(9) . . ?
O14 Y2 O5 146.06(9) . . ?
O8 Y2 O5 78.29(9) . . ?
O11 Y2 O5 91.39(9) . . ?
O13 Y2 O5 142.23(9) . . ?
O4 Y2 O5 52.04(8) . . ?
O10 Y2 O5 74.22(9) . . ?
O2 Y2 O5 108.13(9) . . ?
O1 Y2 O7 123.62(9) . . ?
O14 Y2 O7 118.38(8) . . ?
O8 Y2 O7 52.23(8) . . ?
O11 Y2 O7 163.39(9) . . ?
O13 Y2 O7 71.17(9) . . ?
O4 Y2 O7 94.48(9) . . ?
O10 Y2 O7 116.43(9) . . ?
O2 Y2 O7 71.30(9) . . ?
O5 Y2 O7 72.74(9) . . ?
O1 Y2 N5 80.35(9) . . ?
O14 Y2 N5 26.48(8) . . ?
O8 Y2 N5 77.68(8) . . ?
O11 Y2 N5 97.71(9) . . ?
O13 Y2 N5 26.01(8) . . ?
O4 Y2 N5 151.97(8) . . ?
O10 Y2 N5 93.63(9) . . ?
O2 Y2 N5 86.80(9) . . ?
O5 Y2 N5 155.69(8) . . ?
O7 Y2 N5 95.16(8) . . ?
O1 Y2 N1 26.20(9) . . ?
O14 Y2 N1 93.59(9) . . ?
O8 Y2 N1 142.21(9) . . ?
O11 Y2 N1 94.14(10) . . ?
O13 Y2 N1 78.10(9) . . ?
O4 Y2 N1 68.44(9) . . ?
O10 Y2 N1 145.97(9) . . ?
O2 Y2 N1 26.26(9) . . ?
O5 Y2 N1 117.68(9) . . ?
O7 Y2 N1 97.57(9) . . ?
N5 Y2 N1 84.22(9) . . ?
O15 N5 O13 122.3(3) . . ?
O15 N5 O14 122.4(3) . . ?
O13 N5 O14 115.3(3) . . ?
O15 N5 Y2 175.8(2) . . ?
O13 N5 Y2 57.93(16) . . ?
O14 N5 Y2 57.50(15) . . ?
O6 N2 O5 123.0(3) . . ?
O6 N2 O4 121.6(3) . . ?
O5 N2 O4 115.4(3) . . ?
O6 N2 Y2 178.8(3) . . ?
O5 N2 Y2 58.12(16) . . ?
O4 N2 Y2 57.28(16) . . ?
N4 O10 Y2 95.7(2) . . ?
N1 O2 Y2 95.1(2) . . ?
N3 O8 Y2 96.62(18) . . ?
N3 O7 Y2 94.82(18) . . ?
N5 O14 Y2 96.02(18) . . ?
N2 O5 Y2 96.12(19) . . ?
N4 O11 Y2 96.27(19) . . ?
N2 O4 Y2 96.43(19) . . ?
N5 O13 Y2 96.06(18) . . ?
O9 N3 O7 122.3(3) . . ?
O9 N3 O8 122.0(3) . . ?
O7 N3 O8 115.8(3) . . ?
O9 N3 Y2 174.1(3) . . ?
O7 N3 Y2 58.99(16) . . ?
O8 N3 Y2 57.20(15) . . ?
N1 O1 Y2 96.9(2) . . ?
O12 N4 O10 122.4(3) . . ?
O12 N4 O11 122.2(3) . . ?
O10 N4 O11 115.4(3) . . ?
O12 N4 Y2 174.4(2) . . ?
O10 N4 Y2 58.15(16) . . ?
O11 N4 Y2 57.47(16) . . ?
O3 N1 O2 122.5(3) . . ?
O3 N1 O1 122.2(3) . . ?
O2 N1 O1 115.3(3) . . ?
O3 N1 Y2 174.8(3) . . ?
O2 N1 Y2 58.66(16) . . ?
O1 N1 Y2 56.89(16) . . ?
C7 N8 C6 123.1(3) . 2_656 ?
N8 C6 C7 118.7(3) 2_656 . ?
N8 C6 C5 110.9(3) 2_656 . ?
C7 C6 C5 130.4(3) . . ?
N6 C5 C4 119.6(3) . . ?
N6 C5 C6 119.3(3) . . ?
C4 C5 C6 121.0(3) . . ?
N6 C1 C2 120.6(4) . . ?
N6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N8 C7 C6 118.2(3) . . ?
N8 C7 C8 111.6(3) . . ?
C6 C7 C8 130.2(3) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N7 C8 C9 120.8(3) . . ?
N7 C8 C7 119.0(3) . . ?
C9 C8 C7 120.1(3) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
N7 C12 C11 121.8(4) . . ?
N7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N9 C17 C16 119.6(3) . . ?
N9 C17 C18 120.0(3) . . ?
C16 C17 C18 120.4(3) . . ?
N11 C18 C19 118.5(3) . . ?
N11 C18 C17 111.1(3) . . ?
C19 C18 C17 130.4(3) . . ?
N9 C13 C14 121.0(3) . . ?
N9 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C24 N10 C20 121.0(3) . . ?
N10 C20 C21 119.7(3) . . ?
N10 C20 C19 119.6(3) . . ?
C21 C20 C19 120.6(3) . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N10 C24 C23 121.5(3) . . ?
N10 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C19 N11 C18 123.3(3) 2_765 . ?
N11 C19 C18 118.3(3) 2_765 . ?
N11 C19 C20 111.5(3) 2_765 . ?
C18 C19 C20 130.2(3) . . ?

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
O1 Y2 N5 O15 7(3) . . . . ?
O14 Y2 N5 O15 91(3) . . . . ?
O8 Y2 N5 O15 -166(3) . . . . ?
O11 Y2 N5 O15 74(3) . . . . ?
O13 Y2 N5 O15 -94(3) . . . . ?
O4 Y2 N5 O15 -7(3) . . . . ?
O10 Y2 N5 O15 126(3) . . . . ?
O2 Y2 N5 O15 -46(3) . . . . ?
O5 Y2 N5 O15 -175(3) . . . . ?
O7 Y2 N5 O15 -117(3) . . . . ?
N1 Y2 N5 O15 -20(3) . . . . ?
O1 Y2 N5 O13 100.8(2) . . . . ?
O14 Y2 N5 O13 -175.3(3) . . . . ?
O8 Y2 N5 O13 -72.0(2) . . . . ?
O11 Y2 N5 O13 168.02(19) . . . . ?
O4 Y2 N5 O13 87.2(3) . . . . ?
O10 Y2 N5 O13 -139.5(2) . . . . ?
O2 Y2 N5 O13 48.4(2) . . . . ?
O5 Y2 N5 O13 -80.9(3) . . . . ?
O7 Y2 N5 O13 -22.5(2) . . . . ?
N1 Y2 N5 O13 74.6(2) . . . . ?
O1 Y2 N5 O14 -83.99(19) . . . . ?
O8 Y2 N5 O14 103.23(19) . . . . ?
O11 Y2 N5 O14 -16.73(19) . . . . ?
O13 Y2 N5 O14 175.3(3) . . . . ?
O4 Y2 N5 O14 -97.6(2) . . . . ?
O10 Y2 N5 O14 35.78(19) . . . . ?
O2 Y2 N5 O14 -136.36(19) . . . . ?
O5 Y2 N5 O14 94.3(3) . . . . ?
O7 Y2 N5 O14 152.75(18) . . . . ?
N1 Y2 N5 O14 -110.14(19) . . . . ?
O1 Y2 N2 O6 -35(11) . . . . ?
O14 Y2 N2 O6 -116(11) . . . . ?
O8 Y2 N2 O6 136(11) . . . . ?
O11 Y2 N2 O6 -103(11) . . . . ?
O13 Y2 N2 O6 62(12) . . . . ?
O4 Y2 N2 O6 -28(11) . . . . ?
O10 Y2 N2 O6 -155(11) . . . . ?
O2 Y2 N2 O6 17(11) . . . . ?
O5 Y2 N2 O6 153(12) . . . . ?
O7 Y2 N2 O6 88(11) . . . . ?
N5 Y2 N2 O6 35(12) . . . . ?
N1 Y2 N2 O6 -9(11) . . . . ?
O1 Y2 N2 O5 172.0(2) . . . . ?
O14 Y2 N2 O5 90.9(3) . . . . ?
O8 Y2 N2 O5 -16.5(2) . . . . ?
O11 Y2 N2 O5 104.0(2) . . . . ?
O13 Y2 N2 O5 -90.9(3) . . . . ?
O4 Y2 N2 O5 179.2(3) . . . . ?
O10 Y2 N2 O5 51.8(2) . . . . ?
O2 Y2 N2 O5 -136.1(2) . . . . ?
O7 Y2 N2 O5 -64.9(2) . . . . ?
N5 Y2 N2 O5 -117.8(13) . . . . ?
N1 Y2 N2 O5 -162.1(2) . . . . ?
O1 Y2 N2 O4 -7.2(2) . . . . ?
O14 Y2 N2 O4 -88.3(3) . . . . ?
O8 Y2 N2 O4 164.31(19) . . . . ?
O11 Y2 N2 O4 -75.2(2) . . . . ?
O13 Y2 N2 O4 89.9(3) . . . . ?
O10 Y2 N2 O4 -127.45(19) . . . . ?
O2 Y2 N2 O4 44.70(19) . . . . ?
O5 Y2 N2 O4 -179.2(3) . . . . ?
O7 Y2 N2 O4 115.9(2) . . . . ?
N5 Y2 N2 O4 63.0(13) . . . . ?
N1 Y2 N2 O4 18.6(2) . . . . ?
O1 Y2 O10 N4 -12.8(2) . . . . ?
O14 Y2 O10 N4 -77.87(19) . . . . ?
O8 Y2 O10 N4 -169.1(2) . . . . ?
O11 Y2 O10 N4 3.19(18) . . . . ?
O13 Y2 O10 N4 -111.78(19) . . . . ?
O4 Y2 O10 N4 65.5(2) . . . . ?
O2 Y2 O10 N4 -0.9(7) . . . . ?
O5 Y2 O10 N4 107.7(2) . . . . ?
O7 Y2 O10 N4 168.65(18) . . . . ?
N5 Y2 O10 N4 -93.76(19) . . . . ?
N1 Y2 O10 N4 -8.7(3) . . . . ?
O1 Y2 O2 N1 3.15(18) . . . . ?
O14 Y2 O2 N1 64.8(2) . . . . ?
O8 Y2 O2 N1 157.49(18) . . . . ?
O11 Y2 O2 N1 -13.6(2) . . . . ?
O13 Y2 O2 N1 103.8(2) . . . . ?
O4 Y2 O2 N1 -78.50(19) . . . . ?
O10 Y2 O2 N1 -9.9(7) . . . . ?
O5 Y2 O2 N1 -116.16(19) . . . . ?
O7 Y2 O2 N1 180.0(2) . . . . ?
N5 Y2 O2 N1 83.42(19) . . . . ?
O1 Y2 O8 N3 83.8(3) . . . . ?
O14 Y2 O8 N3 128.07(19) . . . . ?
O11 Y2 O8 N3 -166.07(18) . . . . ?
O13 Y2 O8 N3 76.07(19) . . . . ?
O4 Y2 O8 N3 -65.5(2) . . . . ?
O10 Y2 O8 N3 -158.9(2) . . . . ?
O2 Y2 O8 N3 22.9(2) . . . . ?
O5 Y2 O8 N3 -81.50(19) . . . . ?
O7 Y2 O8 N3 -4.37(17) . . . . ?
N5 Y2 O8 N3 102.23(19) . . . . ?
N1 Y2 O8 N3 39.0(3) . . . . ?
O1 Y2 O7 N3 -147.53(18) . . . . ?
O14 Y2 O7 N3 -52.3(2) . . . . ?
O8 Y2 O7 N3 4.37(17) . . . . ?
O11 Y2 O7 N3 75.0(4) . . . . ?
O13 Y2 O7 N3 -75.91(19) . . . . ?
O4 Y2 O7 N3 140.66(19) . . . . ?
O10 Y2 O7 N3 31.0(2) . . . . ?
O2 Y2 O7 N3 -150.5(2) . . . . ?
O5 Y2 O7 N3 92.76(19) . . . . ?
N5 Y2 O7 N3 -65.70(19) . . . . ?
N1 Y2 O7 N3 -150.54(18) . . . . ?
O15 N5 O14 Y2 -175.1(3) . . . . ?
O13 N5 O14 Y2 4.5(3) . . . . ?
O1 Y2 O14 N5 91.03(19) . . . . ?
O8 Y2 O14 N5 -72.75(18) . . . . ?
O11 Y2 O14 N5 162.6(2) . . . . ?
O13 Y2 O14 N5 -2.63(17) . . . . ?
O4 Y2 O14 N5 125.96(19) . . . . ?
O10 Y2 O14 N5 -142.2(2) . . . . ?
O2 Y2 O14 N5 45.73(19) . . . . ?
O5 Y2 O14 N5 -132.67(19) . . . . ?
O7 Y2 O14 N5 -31.2(2) . . . . ?
N1 Y2 O14 N5 69.38(19) . . . . ?
O6 N2 O5 Y2 -179.3(3) . . . . ?
O4 N2 O5 Y2 0.7(3) . . . . ?
O1 Y2 O5 N2 -9.5(2) . . . . ?
O14 Y2 O5 N2 -134.75(19) . . . . ?
O8 Y2 O5 N2 163.6(2) . . . . ?
O11 Y2 O5 N2 -75.2(2) . . . . ?
O13 Y2 O5 N2 127.48(19) . . . . ?
O4 Y2 O5 N2 -0.45(17) . . . . ?
O10 Y2 O5 N2 -125.3(2) . . . . ?
O2 Y2 O5 N2 46.9(2) . . . . ?
O7 Y2 O5 N2 109.8(2) . . . . ?
N5 Y2 O5 N2 172.47(18) . . . . ?
N1 Y2 O5 N2 20.2(2) . . . . ?
O1 Y2 O11 N4 162.0(2) . . . . ?
O14 Y2 O11 N4 77.7(2) . . . . ?
O8 Y2 O11 N4 5.2(2) . . . . ?
O13 Y2 O11 N4 91.7(2) . . . . ?
O4 Y2 O11 N4 -122.8(2) . . . . ?
O10 Y2 O11 N4 -3.18(18) . . . . ?
O2 Y2 O11 N4 176.18(18) . . . . ?
O5 Y2 O11 N4 -71.9(2) . . . . ?
O7 Y2 O11 N4 -55.0(4) . . . . ?
N5 Y2 O11 N4 85.5(2) . . . . ?
N1 Y2 O11 N4 170.2(2) . . . . ?
O6 N2 O4 Y2 179.3(3) . . . . ?
O5 N2 O4 Y2 -0.7(3) . . . . ?
O1 Y2 O4 N2 172.6(2) . . . . ?
O14 Y2 O4 N2 136.46(19) . . . . ?
O8 Y2 O4 N2 -19.6(2) . . . . ?
O11 Y2 O4 N2 101.1(2) . . . . ?
O13 Y2 O4 N2 -128.60(19) . . . . ?
O10 Y2 O4 N2 55.5(2) . . . . ?
O2 Y2 O4 N2 -132.1(2) . . . . ?
O5 Y2 O4 N2 0.44(17) . . . . ?
O7 Y2 O4 N2 -63.55(19) . . . . ?
N5 Y2 O4 N2 -173.36(17) . . . . ?
N1 Y2 O4 N2 -159.9(2) . . . . ?
O15 N5 O13 Y2 175.1(3) . . . . ?
O14 N5 O13 Y2 -4.4(3) . . . . ?
O1 Y2 O13 N5 -76.1(2) . . . . ?
O14 Y2 O13 N5 2.67(17) . . . . ?
O8 Y2 O13 N5 100.8(2) . . . . ?
O11 Y2 O13 N5 -14.2(2) . . . . ?
O4 Y2 O13 N5 -131.00(19) . . . . ?
O10 Y2 O13 N5 44.8(2) . . . . ?
O2 Y2 O13 N5 -127.4(2) . . . . ?
O5 Y2 O13 N5 138.41(19) . . . . ?
O7 Y2 O13 N5 156.3(2) . . . . ?
N1 Y2 O13 N5 -101.4(2) . . . . ?
Y2 O7 N3 O9 173.2(3) . . . . ?
Y2 O7 N3 O8 -7.3(3) . . . . ?
Y2 O8 N3 O9 -173.0(3) . . . . ?
Y2 O8 N3 O7 7.5(3) . . . . ?
O1 Y2 N3 O9 -55(3) . . . . ?
O14 Y2 N3 O9 31(3) . . . . ?
O8 Y2 N3 O9 84(3) . . . . ?
O11 Y2 N3 O9 105(3) . . . . ?
O13 Y2 N3 O9 -10(2) . . . . ?
O4 Y2 N3 O9 -148(2) . . . . ?
O10 Y2 N3 O9 103(3) . . . . ?
O2 Y2 N3 O9 -76(3) . . . . ?
O5 Y2 N3 O9 176(3) . . . . ?
O7 Y2 N3 O9 -104(3) . . . . ?
N5 Y2 N3 O9 10(3) . . . . ?
N1 Y2 N3 O9 -70(3) . . . . ?
O1 Y2 N3 O7 49.2(2) . . . . ?
O14 Y2 N3 O7 134.87(18) . . . . ?
O8 Y2 N3 O7 -172.2(3) . . . . ?
O11 Y2 N3 O7 -150.55(19) . . . . ?
O13 Y2 N3 O7 94.01(19) . . . . ?
O4 Y2 N3 O7 -43.9(2) . . . . ?
O10 Y2 N3 O7 -152.52(19) . . . . ?
O2 Y2 N3 O7 27.84(19) . . . . ?
O5 Y2 N3 O7 -79.77(19) . . . . ?
N5 Y2 N3 O7 114.18(19) . . . . ?
N1 Y2 N3 O7 34.2(2) . . . . ?
O1 Y2 N3 O8 -138.7(2) . . . . ?
O14 Y2 N3 O8 -52.97(19) . . . . ?
O11 Y2 N3 O8 21.6(3) . . . . ?
O13 Y2 N3 O8 -93.8(2) . . . . ?
O4 Y2 N3 O8 128.29(18) . . . . ?
O10 Y2 N3 O8 19.64(19) . . . . ?
O2 Y2 N3 O8 -160.00(19) . . . . ?
O5 Y2 N3 O8 92.39(19) . . . . ?
O7 Y2 N3 O8 172.2(3) . . . . ?
N5 Y2 N3 O8 -73.67(19) . . . . ?
N1 Y2 N3 O8 -153.60(18) . . . . ?
O14 Y2 O1 N1 -123.5(2) . . . . ?
O8 Y2 O1 N1 -78.3(3) . . . . ?
O11 Y2 O1 N1 161.3(2) . . . . ?
O13 Y2 O1 N1 -71.0(2) . . . . ?
O4 Y2 O1 N1 76.8(2) . . . . ?
O10 Y2 O1 N1 174.80(18) . . . . ?
O2 Y2 O1 N1 -3.16(18) . . . . ?
O5 Y2 O1 N1 84.3(2) . . . . ?
O7 Y2 O1 N1 -6.8(2) . . . . ?
N5 Y2 O1 N1 -96.6(2) . . . . ?
Y2 O10 N4 O12 173.4(3) . . . . ?
Y2 O10 N4 O11 -5.3(3) . . . . ?
Y2 O11 N4 O12 -173.3(3) . . . . ?
Y2 O11 N4 O10 5.4(3) . . . . ?
O1 Y2 N4 O12 72(3) . . . . ?
O14 Y2 N4 O12 -4(3) . . . . ?
O8 Y2 N4 O12 -87(3) . . . . ?
O11 Y2 N4 O12 89(3) . . . . ?
O13 Y2 N4 O12 -16(3) . . . . ?
O4 Y2 N4 O12 144(3) . . . . ?
O10 Y2 N4 O12 -97(3) . . . . ?
O2 Y2 N4 O12 83(3) . . . . ?
O5 Y2 N4 O12 -164(3) . . . . ?
O7 Y2 N4 O12 -114(3) . . . . ?
N5 Y2 N4 O12 -9(3) . . . . ?
N1 Y2 N4 O12 77(3) . . . . ?
O1 Y2 N4 O10 168.89(19) . . . . ?
O14 Y2 N4 O10 92.8(2) . . . . ?
O8 Y2 N4 O10 10.23(19) . . . . ?
O11 Y2 N4 O10 -174.3(3) . . . . ?
O13 Y2 N4 O10 81.0(2) . . . . ?
O4 Y2 N4 O10 -118.51(19) . . . . ?
O2 Y2 N4 O10 179.78(17) . . . . ?
O5 Y2 N4 O10 -67.39(19) . . . . ?
O7 Y2 N4 O10 -16.6(3) . . . . ?
N5 Y2 N4 O10 88.23(19) . . . . ?
N1 Y2 N4 O10 174.38(18) . . . . ?
O1 Y2 N4 O11 -16.8(2) . . . . ?
O14 Y2 N4 O11 -92.9(2) . . . . ?
O8 Y2 N4 O11 -175.5(2) . . . . ?
O13 Y2 N4 O11 -104.7(2) . . . . ?
O4 Y2 N4 O11 55.8(2) . . . . ?
O10 Y2 N4 O11 174.3(3) . . . . ?
O2 Y2 N4 O11 -5.9(3) . . . . ?
O5 Y2 N4 O11 106.9(2) . . . . ?
O7 Y2 N4 O11 157.69(19) . . . . ?
N5 Y2 N4 O11 -97.5(2) . . . . ?
N1 Y2 N4 O11 -11.3(2) . . . . ?
Y2 O2 N1 O3 174.0(3) . . . . ?
Y2 O2 N1 O1 -5.2(3) . . . . ?
Y2 O1 N1 O3 -173.9(3) . . . . ?
Y2 O1 N1 O2 5.3(3) . . . . ?
O1 Y2 N1 O3 82(3) . . . . ?
O14 Y2 N1 O3 137(3) . . . . ?
O8 Y2 N1 O3 -137(3) . . . . ?
O11 Y2 N1 O3 64(3) . . . . ?
O13 Y2 N1 O3 -173(3) . . . . ?
O4 Y2 N1 O3 -12(3) . . . . ?
O10 Y2 N1 O3 74(3) . . . . ?
O2 Y2 N1 O3 -104(3) . . . . ?
O5 Y2 N1 O3 -29(3) . . . . ?
O7 Y2 N1 O3 -104(3) . . . . ?
N5 Y2 N1 O3 162(3) . . . . ?
O1 Y2 N1 O2 -174.3(3) . . . . ?
O14 Y2 N1 O2 -119.29(19) . . . . ?
O8 Y2 N1 O2 -33.2(3) . . . . ?
O11 Y2 N1 O2 168.16(19) . . . . ?
O13 Y2 N1 O2 -68.89(19) . . . . ?
O4 Y2 N1 O2 91.8(2) . . . . ?
O10 Y2 N1 O2 177.59(18) . . . . ?
O5 Y2 N1 O2 74.4(2) . . . . ?
O7 Y2 N1 O2 0.0(2) . . . . ?
N5 Y2 N1 O2 -94.5(2) . . . . ?
O14 Y2 N1 O1 55.1(2) . . . . ?
O8 Y2 N1 O1 141.1(2) . . . . ?
O11 Y2 N1 O1 -17.5(2) . . . . ?
O13 Y2 N1 O1 105.5(2) . . . . ?
O4 Y2 N1 O1 -93.8(2) . . . . ?
O10 Y2 N1 O1 -8.1(3) . . . . ?
O2 Y2 N1 O1 174.3(3) . . . . ?
O5 Y2 N1 O1 -111.3(2) . . . . ?
O7 Y2 N1 O1 174.3(2) . . . . ?
N5 Y2 N1 O1 79.9(2) . . . . ?
C1 N6 C5 C4 1.0(5) . . . . ?
C1 N6 C5 C6 -178.2(3) . . . . ?
N8 C6 C5 N6 161.3(3) 2_656 . . . ?
C7 C6 C5 N6 -20.7(5) . . . . ?
N8 C6 C5 C4 -17.9(5) 2_656 . . . ?
C7 C6 C5 C4 160.1(4) . . . . ?
C5 N6 C1 C2 -0.8(6) . . . . ?
C6 N8 C7 C6 -0.4(5) 2_656 . . . ?
C6 N8 C7 C8 179.7(3) 2_656 . . . ?
N8 C6 C7 N8 0.4(5) 2_656 . . . ?
C5 C6 C7 N8 -177.5(3) . . . . ?
N8 C6 C7 C8 -179.8(3) 2_656 . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
N6 C5 C4 C3 0.1(5) . . . . ?
C6 C5 C4 C3 179.3(3) . . . . ?
C12 N7 C8 C9 -0.4(6) . . . . ?
C12 N7 C8 C7 176.9(3) . . . . ?
C10 C9 C8 N7 1.3(6) . . . . ?
C10 C9 C8 C7 -175.9(3) . . . . ?
N8 C7 C8 N7 -157.5(3) . . . . ?
C6 C7 C8 N7 22.7(6) . . . . ?
N8 C7 C8 C9 19.8(5) . . . . ?
C6 C7 C8 C9 -160.1(4) . . . . ?
C5 C4 C3 C2 -1.5(6) . . . . ?
N6 C1 C2 C3 -0.6(6) . . . . ?
C4 C3 C2 C1 1.7(6) . . . . ?
C8 N7 C12 C11 -1.3(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
N7 C12 C11 C10 1.9(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C13 N9 C17 C16 1.3(5) . . . . ?
C13 N9 C17 C18 -176.6(3) . . . . ?
N9 C17 C18 N11 161.1(3) . . . . ?
C16 C17 C18 N11 -16.8(4) . . . . ?
N9 C17 C18 C19 -20.7(5) . . . . ?
C16 C17 C18 C19 161.4(3) . . . . ?
C17 N9 C13 C14 -1.2(5) . . . . ?
N9 C13 C14 C15 0.0(5) . . . . ?
C16 C15 C14 C13 1.2(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
N9 C17 C16 C15 -0.1(5) . . . . ?
C18 C17 C16 C15 177.8(3) . . . . ?
C24 N10 C20 C21 -1.4(5) . . . . ?
C24 N10 C20 C19 175.0(3) . . . . ?
N10 C20 C21 C22 1.2(5) . . . . ?
C19 C20 C21 C22 -175.1(3) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C20 N10 C24 C23 0.6(6) . . . . ?
C22 C23 C24 N10 0.4(6) . . . . ?
C19 C18 N11 C19 0.6(5) . . . 2_765 ?
C17 C18 N11 C19 179.0(3) . . . 2_765 ?
N11 C18 C19 N11 -0.5(5) . . . 2_765 ?
C17 C18 C19 N11 -178.7(3) . . . 2_765 ?
N11 C18 C19 C20 -179.5(3) . . . . ?
C17 C18 C19 C20 2.4(6) . . . . ?
N10 C20 C19 N11 -160.0(3) . . . 2_765 ?
C21 C20 C19 N11 16.3(4) . . . 2_765 ?
N10 C20 C19 C18 19.0(5) . . . . ?
C21 C20 C19 C18 -164.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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-Er
_database_code_depnum_ccdc_archive 'CCDC 1577339'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Er N11 O15'
_chemical_formula_weight         867.75

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'
Er Er -0.2586 4.9576 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.564(2)
_cell_length_b                   12.125(2)
_cell_length_c                   12.807(3)
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 91.16(3)
_cell_angle_gamma                101.61(3)
_cell_volume                     1491.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5170
_cell_measurement_theta_min      1.7129
_cell_measurement_theta_max      27.4824

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             854
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_T_max  0.8223
_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18768
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6781
_reflns_number_gt                6484
_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. 
;

_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)+(0.0419P)²+1.3077P] 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         6781
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_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
C15 C 0.6277(3) 1.6631(3) 0.4117(3) 0.0295(8) Uani 1 1 d . . .
H15A H 0.5838 1.7190 0.4569 0.035 Uiso 1 1 calc R . .
N10 N 0.7556(3) 1.4969(3) 0.2789(2) 0.0234(6) Uani 1 1 d . . .
N9 N 0.9461(3) 1.5966(2) 0.5413(2) 0.0206(5) Uani 1 1 d . . .
C18 C 0.9000(3) 1.5143(3) 0.4401(3) 0.0206(6) Uani 1 1 d . . .
C17 C 0.7897(3) 1.5459(3) 0.3905(3) 0.0212(6) Uani 1 1 d . . .
C16 C 0.7260(3) 1.6309(3) 0.4594(3) 0.0260(7) Uani 1 1 d . . .
H16A H 0.7493 1.6656 0.5367 0.031 Uiso 1 1 calc R . .
C13 C 0.6602(3) 1.5289(3) 0.2320(3) 0.0289(8) Uani 1 1 d . . .
H13A H 0.6384 1.4938 0.1546 0.035 Uiso 1 1 calc R . .
C14 C 0.5948(3) 1.6122(4) 0.2966(3) 0.0320(8) Uani 1 1 d . . .
H14A H 0.5295 1.6340 0.2636 0.038 Uiso 1 1 calc R . .
C1 C 0.7708(5) 0.6845(4) -0.1103(4) 0.0451(11) Uani 1 1 d . . .
H1A H 0.8388 0.6700 -0.0737 0.054 Uiso 1 1 calc R . .
C2 C 0.7308(5) 0.6127(4) -0.2204(4) 0.0459(11) Uani 1 1 d . . .
H2A H 0.7721 0.5511 -0.2587 0.055 Uiso 1 1 calc R . .
C10 C 0.6327(4) 0.9717(4) 0.3658(3) 0.0343(8) Uani 1 1 d . . .
H10B H 0.6060 1.0021 0.4373 0.041 Uiso 1 1 calc R . .
C12 C 0.7643(4) 0.8610(4) 0.2422(4) 0.0349(9) Uani 1 1 d . . .
H12A H 0.8282 0.8162 0.2291 0.042 Uiso 1 1 calc R . .
N7 N 0.7145(3) 0.7756(3) -0.0537(3) 0.0349(7) Uani 1 1 d . . .
C5 C 0.6153(4) 0.7971(3) -0.1049(3) 0.0279(7) Uani 1 1 d . . .
C4 C 0.5691(4) 0.7265(3) -0.2159(3) 0.0331(8) Uani 1 1 d . . .
H4A H 0.4998 0.7412 -0.2509 0.040 Uiso 1 1 calc R . .
C3 C 0.6288(5) 0.6331(4) -0.2736(4) 0.0418(10) Uani 1 1 d . . .
H3A H 0.5997 0.5845 -0.3482 0.050 Uiso 1 1 calc R . .
C6 C 0.5583(3) 0.9034(3) -0.0417(3) 0.0235(7) Uani 1 1 d . . .
C7 C 0.5605(3) 0.9670(3) 0.0755(3) 0.0235(7) Uani 1 1 d . . .
C9 C 0.5766(3) 0.9924(3) 0.2779(3) 0.0291(8) Uani 1 1 d . . .
H9B H 0.5129 1.0373 0.2900 0.035 Uiso 1 1 calc R . .
C11 C 0.7281(4) 0.9063(3) 0.3475(4) 0.0365(9) Uani 1 1 d . . .
H11A H 0.7671 0.8933 0.4065 0.044 Uiso 1 1 calc R . .
N8 N 0.7091(3) 0.8798(3) 0.1563(3) 0.0296(7) Uani 1 1 d . . .
C8 C 0.6166(3) 0.9452(3) 0.1721(3) 0.0247(7) Uani 1 1 d . . .
Er1 Er 1.170819(13) 0.760546(12) 0.283486(12) 0.01952(6) Uani 1 1 d . . .
N4 N 1.3496(3) 0.6960(3) 0.1186(2) 0.0265(6) Uani 1 1 d . . .
N2 N 1.0040(3) 0.8382(3) 0.4537(2) 0.0231(6) Uani 1 1 d . . .
O6 O 0.9334(2) 0.8767(2) 0.5248(2) 0.0293(5) Uani 1 1 d . . .
O2 O 1.2961(2) 0.9705(2) 0.3526(2) 0.0311(6) Uani 1 1 d . . .
O7 O 1.0320(2) 0.5579(2) 0.1962(2) 0.0296(5) Uani 1 1 d . . .
O12 O 1.4273(3) 0.6699(3) 0.0495(2) 0.0428(7) Uani 1 1 d . . .
O8 O 1.0100(3) 0.6882(2) 0.1229(2) 0.0324(6) Uani 1 1 d . . .
O13 O 1.3574(2) 0.7815(2) 0.4130(2) 0.0264(5) Uani 1 1 d . . .
O5 O 1.1269(2) 0.8673(2) 0.4732(2) 0.0311(6) Uani 1 1 d . . .
O10 O 1.3041(3) 0.7899(2) 0.1392(2) 0.0310(6) Uani 1 1 d . . .
O9 O 0.8757(3) 0.5106(3) 0.0627(2) 0.0394(7) Uani 1 1 d . . .
O4 O 0.9608(2) 0.7652(2) 0.3539(2) 0.0263(5) Uani 1 1 d . . .
N3 N 0.9698(3) 0.5828(3) 0.1247(3) 0.0286(6) Uani 1 1 d . . .
O15 O 1.3489(3) 0.6785(3) 0.5226(3) 0.0444(7) Uani 1 1 d . . .
N5 N 1.3010(3) 0.6989(3) 0.4461(2) 0.0259(6) Uani 1 1 d . . .
O14 O 1.1896(2) 0.6381(2) 0.3936(2) 0.0258(5) Uani 1 1 d . . .
O11 O 1.3101(3) 0.6319(2) 0.1762(2) 0.0315(6) Uani 1 1 d . . .
O1 O 1.1191(2) 0.9274(2) 0.2456(2) 0.0318(6) Uani 1 1 d . . .
N1 N 1.2221(3) 1.0059(3) 0.2983(3) 0.0298(7) Uani 1 1 d . . .
O3 O 1.2461(3) 1.1077(2) 0.2965(3) 0.0450(8) Uani 1 1 d . . .
N6 N 0.4973(3) 0.9400(3) -0.1111(2) 0.0243(6) Uani 1 1 d . . .
C19 C 1.0426(3) 1.5878(3) 0.6042(3) 0.0202(6) Uani 1 1 d . . .
C20 C 1.0734(3) 1.6923(3) 0.7144(3) 0.0220(6) Uani 1 1 d . . .
C21 C 1.0283(3) 1.7971(3) 0.7306(3) 0.0272(7) Uani 1 1 d . . .
H21A H 0.9841 1.8051 0.6711 0.033 Uiso 1 1 calc R . .
N11 N 1.1389(3) 1.6826(3) 0.8004(2) 0.0268(6) Uani 1 1 d . . .
C24 C 1.1588(4) 1.7708(4) 0.9027(3) 0.0339(8) Uani 1 1 d . . .
H24A H 1.2036 1.7611 0.9609 0.041 Uiso 1 1 calc R . .
C22 C 1.0499(4) 1.8888(3) 0.8354(3) 0.0303(8) Uani 1 1 d . . .
H22A H 1.0211 1.9595 0.8468 0.036 Uiso 1 1 calc R . .
C23 C 1.1147(4) 1.8752(4) 0.9237(3) 0.0342(8) Uani 1 1 d . . .
H23A H 1.1279 1.9351 0.9954 0.041 Uiso 1 1 calc R . .


_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
C15 C16 1.383(5) . ?
C15 C14 1.382(6) . ?
C15 H15A 0.9300 . ?
N10 C17 1.345(4) . ?
N10 C13 1.351(4) . ?
N9 C18 1.327(4) . ?
N9 C19 1.331(4) . ?
C18 C19 1.426(5) 2_786 ?
C18 C17 1.494(4) . ?
C17 C16 1.395(5) . ?
C16 H16A 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C1 N7 1.344(5) . ?
C1 C2 1.368(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.373(7) . ?
C2 H2A 0.9300 . ?
C10 C11 1.378(6) . ?
C10 C9 1.384(5) . ?
C10 H10B 0.9300 . ?
C12 N8 1.345(5) . ?
C12 C11 1.356(6) . ?
C12 H12A 0.9300 . ?
N7 C5 1.342(5) . ?
C5 C4 1.386(5) . ?
C5 C6 1.504(5) . ?
C4 C3 1.390(6) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C6 N6 1.334(4) . ?
C6 C7 1.416(5) . ?
C7 N6 1.330(4) 2_675 ?
C7 C8 1.490(5) . ?
C9 C8 1.381(5) . ?
C9 H9B 0.9300 . ?
C11 H11A 0.9300 . ?
N8 C8 1.352(4) . ?
Er1 O1 2.401(2) . ?
Er1 O5 2.413(3) . ?
Er1 O4 2.415(2) . ?
Er1 O14 2.417(2) . ?
Er1 O8 2.417(3) . ?
Er1 O10 2.429(3) . ?
Er1 O7 2.438(3) . ?
Er1 O11 2.440(3) . ?
Er1 O2 2.448(3) . ?
Er1 O13 2.462(2) . ?
Er1 N2 2.844(3) . ?
Er1 N1 2.849(3) . ?
N4 O12 1.221(4) . ?
N4 O10 1.267(4) . ?
N4 O11 1.271(4) . ?
N2 O6 1.211(4) . ?
N2 O5 1.269(4) . ?
N2 O4 1.275(4) . ?
O2 N1 1.268(4) . ?
O7 N3 1.271(4) . ?
O8 N3 1.272(4) . ?
O13 N5 1.270(4) . ?
O9 N3 1.226(4) . ?
O15 N5 1.216(4) . ?
N5 O14 1.282(4) . ?
O1 N1 1.279(4) . ?
N1 O3 1.218(4) . ?
N6 C7 1.330(4) 2_675 ?
C19 C18 1.426(5) 2_786 ?
C19 C20 1.494(5) . ?
C20 N11 1.341(4) . ?
C20 C21 1.394(5) . ?
C21 C22 1.379(5) . ?
C21 H21A 0.9300 . ?
N11 C24 1.340(5) . ?
C24 C23 1.374(5) . ?
C24 H24A 0.9300 . ?
C22 C23 1.388(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 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
C16 C15 C14 120.0(3) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 N10 C13 121.0(3) . . ?
C18 N9 C19 123.2(3) . . ?
N9 C18 C19 118.6(3) . 2_786 ?
N9 C18 C17 111.5(3) . . ?
C19 C18 C17 129.9(3) 2_786 . ?
N10 C17 C16 119.8(3) . . ?
N10 C17 C18 120.3(3) . . ?
C16 C17 C18 119.9(3) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
N10 C13 C14 121.2(3) . . ?
N10 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
N7 C1 C2 121.8(4) . . ?
N7 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10B 119.9 . . ?
C9 C10 H10B 119.9 . . ?
N8 C12 C11 121.0(4) . . ?
N8 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C5 N7 C1 119.9(4) . . ?
N7 C5 C4 121.1(3) . . ?
N7 C5 C6 118.9(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
N6 C6 C7 117.8(3) . . ?
N6 C6 C5 111.8(3) . . ?
C7 C6 C5 130.4(3) . . ?
N6 C7 C6 119.0(3) 2_675 . ?
N6 C7 C8 111.0(3) 2_675 . ?
C6 C7 C8 130.0(3) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9B 120.5 . . ?
C10 C9 H9B 120.5 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C12 N8 C8 121.3(3) . . ?
N8 C8 C9 119.6(3) . . ?
N8 C8 C7 119.7(3) . . ?
C9 C8 C7 120.8(3) . . ?
O1 Er1 O5 84.98(10) . . ?
O1 Er1 O4 78.65(9) . . ?
O5 Er1 O4 52.76(9) . . ?
O1 Er1 O14 156.09(9) . . ?
O5 Er1 O14 71.35(9) . . ?
O4 Er1 O14 84.16(8) . . ?
O1 Er1 O8 69.34(9) . . ?
O5 Er1 O8 123.21(9) . . ?
O4 Er1 O8 72.49(9) . . ?
O14 Er1 O8 120.92(9) . . ?
O1 Er1 O10 72.92(9) . . ?
O5 Er1 O10 141.00(9) . . ?
O4 Er1 O10 145.12(9) . . ?
O14 Er1 O10 128.41(8) . . ?
O8 Er1 O10 78.77(9) . . ?
O1 Er1 O7 120.17(9) . . ?
O5 Er1 O7 113.40(9) . . ?
O4 Er1 O7 71.98(9) . . ?
O14 Er1 O7 68.77(9) . . ?
O8 Er1 O7 52.63(9) . . ?
O10 Er1 O7 105.50(9) . . ?
O1 Er1 O11 124.73(9) . . ?
O5 Er1 O11 142.25(9) . . ?
O4 Er1 O11 145.57(9) . . ?
O14 Er1 O11 78.32(8) . . ?
O8 Er1 O11 91.47(9) . . ?
O10 Er1 O11 52.28(8) . . ?
O7 Er1 O11 74.10(9) . . ?
O1 Er1 O2 52.71(9) . . ?
O5 Er1 O2 69.86(9) . . ?
O4 Er1 O2 106.72(9) . . ?
O14 Er1 O2 118.60(9) . . ?
O8 Er1 O2 119.92(9) . . ?
O10 Er1 O2 71.17(9) . . ?
O7 Er1 O2 172.55(8) . . ?
O11 Er1 O2 107.68(9) . . ?
O1 Er1 O13 123.53(9) . . ?
O5 Er1 O13 71.58(9) . . ?
O4 Er1 O13 118.64(8) . . ?
O14 Er1 O13 52.49(8) . . ?
O8 Er1 O13 163.11(9) . . ?
O10 Er1 O13 94.12(9) . . ?
O7 Er1 O13 116.29(9) . . ?
O11 Er1 O13 72.26(9) . . ?
O2 Er1 O13 70.94(9) . . ?
O1 Er1 N2 79.74(9) . . ?
O5 Er1 N2 26.34(8) . . ?
O4 Er1 N2 26.47(8) . . ?
O14 Er1 N2 77.49(8) . . ?
O8 Er1 N2 97.68(9) . . ?
O10 Er1 N2 151.93(8) . . ?
O7 Er1 N2 93.55(9) . . ?
O11 Er1 N2 155.51(8) . . ?
O2 Er1 N2 87.34(9) . . ?
O13 Er1 N2 95.67(8) . . ?
O1 Er1 N1 26.48(9) . . ?
O5 Er1 N1 77.50(9) . . ?
O4 Er1 N1 94.24(9) . . ?
O14 Er1 N1 141.89(9) . . ?
O8 Er1 N1 94.33(10) . . ?
O10 Er1 N1 68.34(9) . . ?
O7 Er1 N1 146.42(9) . . ?
O11 Er1 N1 117.69(9) . . ?
O2 Er1 N1 26.32(9) . . ?
O13 Er1 N1 97.25(9) . . ?
N2 Er1 N1 84.34(9) . . ?
O12 N4 O10 122.3(3) . . ?
O12 N4 O11 122.3(3) . . ?
O10 N4 O11 115.4(3) . . ?
O12 N4 Er1 179.0(3) . . ?
O10 N4 Er1 57.42(16) . . ?
O11 N4 Er1 57.93(16) . . ?
O6 N2 O5 122.3(3) . . ?
O6 N2 O4 122.7(3) . . ?
O5 N2 O4 115.0(3) . . ?
O6 N2 Er1 176.5(2) . . ?
O5 N2 Er1 57.49(16) . . ?
O4 N2 Er1 57.62(15) . . ?
N1 O2 Er1 94.8(2) . . ?
N3 O7 Er1 95.2(2) . . ?
N3 O8 Er1 96.16(19) . . ?
N5 O13 Er1 94.83(18) . . ?
N2 O5 Er1 96.17(19) . . ?
N4 O10 Er1 96.50(19) . . ?
N2 O4 Er1 95.90(18) . . ?
O9 N3 O7 122.2(3) . . ?
O9 N3 O8 122.1(3) . . ?
O7 N3 O8 115.7(3) . . ?
O9 N3 Er1 174.3(2) . . ?
O7 N3 Er1 58.43(16) . . ?
O8 N3 Er1 57.50(16) . . ?
O15 N5 O13 122.6(3) . . ?
O15 N5 O14 122.0(3) . . ?
O13 N5 O14 115.5(3) . . ?
O15 N5 Er1 173.7(2) . . ?
O13 N5 Er1 58.94(15) . . ?
O14 N5 Er1 56.94(15) . . ?
N5 O14 Er1 96.67(18) . . ?
N4 O11 Er1 95.87(19) . . ?
N1 O1 Er1 96.70(19) . . ?
O3 N1 O2 122.7(3) . . ?
O3 N1 O1 121.8(3) . . ?
O2 N1 O1 115.4(3) . . ?
O3 N1 Er1 175.2(3) . . ?
O2 N1 Er1 58.89(16) . . ?
O1 N1 Er1 56.82(15) . . ?
C7 N6 C6 123.2(3) 2_675 . ?
N9 C19 C18 118.2(3) . 2_786 ?
N9 C19 C20 111.6(3) . . ?
C18 C19 C20 130.1(3) 2_786 . ?
N11 C20 C21 119.7(3) . . ?
N11 C20 C19 119.7(3) . . ?
C21 C20 C19 120.5(3) . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C24 N11 C20 121.1(3) . . ?
N11 C24 C23 121.7(3) . . ?
N11 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?

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
C19 N9 C18 C19 -0.7(5) . . . 2_786 ?
C19 N9 C18 C17 178.4(3) . . . . ?
C13 N10 C17 C16 0.1(5) . . . . ?
C13 N10 C17 C18 -176.8(3) . . . . ?
N9 C18 C17 N10 160.0(3) . . . . ?
C19 C18 C17 N10 -21.0(5) 2_786 . . . ?
N9 C18 C17 C16 -16.9(4) . . . . ?
C19 C18 C17 C16 162.2(3) 2_786 . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
N10 C17 C16 C15 0.4(5) . . . . ?
C18 C17 C16 C15 177.2(3) . . . . ?
C17 N10 C13 C14 -0.1(5) . . . . ?
N10 C13 C14 C15 -0.3(5) . . . . ?
C16 C15 C14 C13 0.7(5) . . . . ?
N7 C1 C2 C3 -1.2(6) . . . . ?
C2 C1 N7 C5 0.7(6) . . . . ?
C1 N7 C5 C4 0.2(6) . . . . ?
C1 N7 C5 C6 -176.9(3) . . . . ?
N7 C5 C4 C3 -0.6(5) . . . . ?
C6 C5 C4 C3 176.5(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
N7 C5 C6 N6 157.2(3) . . . . ?
C4 C5 C6 N6 -20.0(4) . . . . ?
N7 C5 C6 C7 -22.6(5) . . . . ?
C4 C5 C6 C7 160.2(4) . . . . ?
N6 C6 C7 N6 -0.2(5) . . . 2_675 ?
C5 C6 C7 N6 179.6(3) . . . 2_675 ?
N6 C6 C7 C8 177.9(3) . . . . ?
C5 C6 C7 C8 -2.3(6) . . . . ?
C11 C10 C9 C8 0.8(6) . . . . ?
N8 C12 C11 C10 0.4(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C11 C12 N8 C8 0.5(6) . . . . ?
C12 N8 C8 C9 -0.8(5) . . . . ?
C12 N8 C8 C7 178.3(3) . . . . ?
C10 C9 C8 N8 0.2(5) . . . . ?
C10 C9 C8 C7 -178.9(3) . . . . ?
N6 C7 C8 N8 -161.3(3) 2_675 . . . ?
C6 C7 C8 N8 20.5(5) . . . . ?
N6 C7 C8 C9 17.8(5) 2_675 . . . ?
C6 C7 C8 C9 -160.4(3) . . . . ?
O1 Er1 N4 O12 82(15) . . . . ?
O5 Er1 N4 O12 -14(16) . . . . ?
O4 Er1 N4 O12 163(15) . . . . ?
O14 Er1 N4 O12 -90(15) . . . . ?
O8 Er1 N4 O12 150(15) . . . . ?
O10 Er1 N4 O12 74(15) . . . . ?
O7 Er1 N4 O12 -158(15) . . . . ?
O11 Er1 N4 O12 -106(16) . . . . ?
O2 Er1 N4 O12 30(15) . . . . ?
O13 Er1 N4 O12 -41(15) . . . . ?
N2 Er1 N4 O12 17(16) . . . . ?
N1 Er1 N4 O12 56(15) . . . . ?
O1 Er1 N4 O10 7.3(2) . . . . ?
O5 Er1 N4 O10 -88.2(3) . . . . ?
O4 Er1 N4 O10 89.0(3) . . . . ?
O14 Er1 N4 O10 -164.09(19) . . . . ?
O8 Er1 N4 O10 75.4(2) . . . . ?
O7 Er1 N4 O10 127.8(2) . . . . ?
O11 Er1 N4 O10 179.8(3) . . . . ?
O2 Er1 N4 O10 -44.8(2) . . . . ?
O13 Er1 N4 O10 -115.6(2) . . . . ?
N2 Er1 N4 O10 -57.1(13) . . . . ?
N1 Er1 N4 O10 -18.7(2) . . . . ?
O1 Er1 N4 O11 -172.54(19) . . . . ?
O5 Er1 N4 O11 92.0(3) . . . . ?
O4 Er1 N4 O11 -90.8(3) . . . . ?
O14 Er1 N4 O11 16.1(2) . . . . ?
O8 Er1 N4 O11 -104.5(2) . . . . ?
O10 Er1 N4 O11 -179.8(3) . . . . ?
O7 Er1 N4 O11 -52.0(2) . . . . ?
O2 Er1 N4 O11 135.4(2) . . . . ?
O13 Er1 N4 O11 64.5(2) . . . . ?
N2 Er1 N4 O11 123.1(13) . . . . ?
N1 Er1 N4 O11 161.5(2) . . . . ?
O1 Er1 N2 O6 -12(4) . . . . ?
O5 Er1 N2 O6 88(4) . . . . ?
O4 Er1 N2 O6 -97(4) . . . . ?
O14 Er1 N2 O6 161(4) . . . . ?
O8 Er1 N2 O6 -79(4) . . . . ?
O10 Er1 N2 O6 2(4) . . . . ?
O7 Er1 N2 O6 -132(4) . . . . ?
O11 Er1 N2 O6 170(4) . . . . ?
O2 Er1 N2 O6 41(4) . . . . ?
O13 Er1 N2 O6 111(4) . . . . ?
N1 Er1 N2 O6 15(4) . . . . ?
O1 Er1 N2 O5 -99.5(2) . . . . ?
O4 Er1 N2 O5 175.4(3) . . . . ?
O14 Er1 N2 O5 73.15(19) . . . . ?
O8 Er1 N2 O5 -166.77(19) . . . . ?
O10 Er1 N2 O5 -86.3(3) . . . . ?
O7 Er1 N2 O5 140.48(19) . . . . ?
O11 Er1 N2 O5 82.2(3) . . . . ?
O2 Er1 N2 O5 -46.93(19) . . . . ?
O13 Er1 N2 O5 23.60(19) . . . . ?
N1 Er1 N2 O5 -73.2(2) . . . . ?
O1 Er1 N2 O4 85.12(18) . . . . ?
O5 Er1 N2 O4 -175.4(3) . . . . ?
O14 Er1 N2 O4 -102.24(18) . . . . ?
O8 Er1 N2 O4 17.84(19) . . . . ?
O10 Er1 N2 O4 98.4(2) . . . . ?
O7 Er1 N2 O4 -34.91(18) . . . . ?
O11 Er1 N2 O4 -93.2(3) . . . . ?
O2 Er1 N2 O4 137.68(19) . . . . ?
O13 Er1 N2 O4 -151.79(18) . . . . ?
N1 Er1 N2 O4 111.46(19) . . . . ?
O1 Er1 O2 N1 -3.47(18) . . . . ?
O5 Er1 O2 N1 -102.8(2) . . . . ?
O4 Er1 O2 N1 -64.3(2) . . . . ?
O14 Er1 O2 N1 -156.79(18) . . . . ?
O8 Er1 O2 N1 14.7(2) . . . . ?
O10 Er1 O2 N1 79.04(19) . . . . ?
O7 Er1 O2 N1 14.5(7) . . . . ?
O11 Er1 O2 N1 117.12(19) . . . . ?
O13 Er1 O2 N1 -179.5(2) . . . . ?
N2 Er1 O2 N1 -82.60(19) . . . . ?
O1 Er1 O7 N3 13.5(2) . . . . ?
O5 Er1 O7 N3 111.63(19) . . . . ?
O4 Er1 O7 N3 78.16(19) . . . . ?
O14 Er1 O7 N3 168.8(2) . . . . ?
O8 Er1 O7 N3 -3.23(17) . . . . ?
O10 Er1 O7 N3 -65.5(2) . . . . ?
O11 Er1 O7 N3 -107.8(2) . . . . ?
O2 Er1 O7 N3 -2.9(7) . . . . ?
O13 Er1 O7 N3 -168.17(17) . . . . ?
N2 Er1 O7 N3 93.72(19) . . . . ?
N1 Er1 O7 N3 8.6(3) . . . . ?
O1 Er1 O8 N3 -161.3(2) . . . . ?
O5 Er1 O8 N3 -92.3(2) . . . . ?
O4 Er1 O8 N3 -77.1(2) . . . . ?
O14 Er1 O8 N3 -5.4(2) . . . . ?
O10 Er1 O8 N3 122.9(2) . . . . ?
O7 Er1 O8 N3 3.24(17) . . . . ?
O11 Er1 O8 N3 71.9(2) . . . . ?
O2 Er1 O8 N3 -176.72(18) . . . . ?
O13 Er1 O8 N3 56.5(4) . . . . ?
N2 Er1 O8 N3 -85.4(2) . . . . ?
N1 Er1 O8 N3 -170.23(19) . . . . ?
O1 Er1 O13 N5 146.62(18) . . . . ?
O5 Er1 O13 N5 75.98(19) . . . . ?
O4 Er1 O13 N5 51.3(2) . . . . ?
O14 Er1 O13 N5 -4.28(17) . . . . ?
O8 Er1 O13 N5 -76.9(3) . . . . ?
O10 Er1 O13 N5 -141.16(19) . . . . ?
O7 Er1 O13 N5 -31.6(2) . . . . ?
O11 Er1 O13 N5 -93.01(19) . . . . ?
O2 Er1 O13 N5 150.4(2) . . . . ?
N2 Er1 O13 N5 65.19(19) . . . . ?
N1 Er1 O13 N5 150.17(19) . . . . ?
O6 N2 O5 Er1 -175.9(3) . . . . ?
O4 N2 O5 Er1 4.3(3) . . . . ?
O1 Er1 O5 N2 76.98(19) . . . . ?
O4 Er1 O5 N2 -2.58(17) . . . . ?
O14 Er1 O5 N2 -99.57(19) . . . . ?
O8 Er1 O5 N2 15.7(2) . . . . ?
O10 Er1 O5 N2 131.74(18) . . . . ?
O7 Er1 O5 N2 -43.8(2) . . . . ?
O11 Er1 O5 N2 -137.87(18) . . . . ?
O2 Er1 O5 N2 129.0(2) . . . . ?
O13 Er1 O5 N2 -155.2(2) . . . . ?
N1 Er1 O5 N2 102.7(2) . . . . ?
O12 N4 O10 Er1 -178.8(3) . . . . ?
O11 N4 O10 Er1 0.2(3) . . . . ?
O1 Er1 O10 N4 -172.5(2) . . . . ?
O5 Er1 O10 N4 129.19(19) . . . . ?
O4 Er1 O10 N4 -135.66(19) . . . . ?
O14 Er1 O10 N4 19.9(2) . . . . ?
O8 Er1 O10 N4 -100.9(2) . . . . ?
O7 Er1 O10 N4 -55.1(2) . . . . ?
O11 Er1 O10 N4 -0.10(18) . . . . ?
O2 Er1 O10 N4 131.9(2) . . . . ?
O13 Er1 O10 N4 63.7(2) . . . . ?
N2 Er1 O10 N4 173.89(17) . . . . ?
N1 Er1 O10 N4 159.8(2) . . . . ?
O6 N2 O4 Er1 175.9(3) . . . . ?
O5 N2 O4 Er1 -4.3(3) . . . . ?
O1 Er1 O4 N2 -89.74(18) . . . . ?
O5 Er1 O4 N2 2.57(16) . . . . ?
O14 Er1 O4 N2 73.54(18) . . . . ?
O8 Er1 O4 N2 -161.44(19) . . . . ?
O10 Er1 O4 N2 -125.49(19) . . . . ?
O7 Er1 O4 N2 143.08(19) . . . . ?
O11 Er1 O4 N2 132.94(19) . . . . ?
O2 Er1 O4 N2 -44.61(19) . . . . ?
O13 Er1 O4 N2 32.4(2) . . . . ?
N1 Er1 O4 N2 -68.23(19) . . . . ?
Er1 O7 N3 O9 -173.3(3) . . . . ?
Er1 O7 N3 O8 5.4(3) . . . . ?
Er1 O8 N3 O9 173.3(3) . . . . ?
Er1 O8 N3 O7 -5.5(3) . . . . ?
O1 Er1 N3 O9 -71(3) . . . . ?
O5 Er1 N3 O9 16(3) . . . . ?
O4 Er1 N3 O9 5(3) . . . . ?
O14 Er1 N3 O9 87(3) . . . . ?
O8 Er1 N3 O9 -88(3) . . . . ?
O10 Er1 N3 O9 -144(3) . . . . ?
O7 Er1 N3 O9 98(3) . . . . ?
O11 Er1 N3 O9 165(3) . . . . ?
O2 Er1 N3 O9 -83(3) . . . . ?
O13 Er1 N3 O9 115(3) . . . . ?
N2 Er1 N3 O9 10(3) . . . . ?
N1 Er1 N3 O9 -77(3) . . . . ?
O1 Er1 N3 O7 -168.30(19) . . . . ?
O5 Er1 N3 O7 -81.5(2) . . . . ?
O4 Er1 N3 O7 -92.3(2) . . . . ?
O14 Er1 N3 O7 -10.44(19) . . . . ?
O8 Er1 N3 O7 174.2(3) . . . . ?
O10 Er1 N3 O7 118.58(19) . . . . ?
O11 Er1 N3 O7 67.21(19) . . . . ?
O2 Er1 N3 O7 179.32(17) . . . . ?
O13 Er1 N3 O7 17.3(3) . . . . ?
N2 Er1 N3 O7 -88.25(19) . . . . ?
N1 Er1 N3 O7 -174.50(18) . . . . ?
O1 Er1 N3 O8 17.5(2) . . . . ?
O5 Er1 N3 O8 104.3(2) . . . . ?
O4 Er1 N3 O8 93.5(2) . . . . ?
O14 Er1 N3 O8 175.35(19) . . . . ?
O10 Er1 N3 O8 -55.6(2) . . . . ?
O7 Er1 N3 O8 -174.2(3) . . . . ?
O11 Er1 N3 O8 -107.0(2) . . . . ?
O2 Er1 N3 O8 5.1(3) . . . . ?
O13 Er1 N3 O8 -156.89(18) . . . . ?
N2 Er1 N3 O8 97.6(2) . . . . ?
N1 Er1 N3 O8 11.3(2) . . . . ?
Er1 O13 N5 O15 -172.8(3) . . . . ?
Er1 O13 N5 O14 7.1(3) . . . . ?
O1 Er1 N5 O15 55(2) . . . . ?
O5 Er1 N5 O15 12(2) . . . . ?
O4 Er1 N5 O15 -30(2) . . . . ?
O14 Er1 N5 O15 -82(2) . . . . ?
O8 Er1 N5 O15 -105(2) . . . . ?
O10 Er1 N5 O15 149(2) . . . . ?
O7 Er1 N5 O15 -102(2) . . . . ?
O11 Er1 N5 O15 -175(2) . . . . ?
O2 Er1 N5 O15 78(2) . . . . ?
O13 Er1 N5 O15 106(2) . . . . ?
N2 Er1 N5 O15 -9(2) . . . . ?
N1 Er1 N5 O15 71(2) . . . . ?
O1 Er1 N5 O13 -50.3(2) . . . . ?
O5 Er1 N5 O13 -94.1(2) . . . . ?
O4 Er1 N5 O13 -135.80(19) . . . . ?
O14 Er1 N5 O13 172.3(3) . . . . ?
O8 Er1 N5 O13 149.58(19) . . . . ?
O10 Er1 N5 O13 43.2(2) . . . . ?
O7 Er1 N5 O13 151.91(19) . . . . ?
O11 Er1 N5 O13 79.31(19) . . . . ?
O2 Er1 N5 O13 -27.92(19) . . . . ?
N2 Er1 N5 O13 -114.85(19) . . . . ?
N1 Er1 N5 O13 -34.6(2) . . . . ?
O1 Er1 N5 O14 137.33(19) . . . . ?
O5 Er1 N5 O14 93.53(19) . . . . ?
O4 Er1 N5 O14 51.87(19) . . . . ?
O8 Er1 N5 O14 -22.8(3) . . . . ?
O10 Er1 N5 O14 -129.10(18) . . . . ?
O7 Er1 N5 O14 -20.43(19) . . . . ?
O11 Er1 N5 O14 -93.02(19) . . . . ?
O2 Er1 N5 O14 159.74(18) . . . . ?
O13 Er1 N5 O14 -172.3(3) . . . . ?
N2 Er1 N5 O14 72.81(19) . . . . ?
N1 Er1 N5 O14 153.10(17) . . . . ?
O15 N5 O14 Er1 172.7(3) . . . . ?
O13 N5 O14 Er1 -7.3(3) . . . . ?
O1 Er1 O14 N5 -85.0(3) . . . . ?
O5 Er1 O14 N5 -76.45(19) . . . . ?
O4 Er1 O14 N5 -129.04(19) . . . . ?
O8 Er1 O14 N5 165.40(17) . . . . ?
O10 Er1 O14 N5 64.7(2) . . . . ?
O7 Er1 O14 N5 158.0(2) . . . . ?
O11 Er1 O14 N5 80.75(19) . . . . ?
O2 Er1 O14 N5 -23.2(2) . . . . ?
O13 Er1 O14 N5 4.26(17) . . . . ?
N2 Er1 O14 N5 -103.08(19) . . . . ?
N1 Er1 O14 N5 -39.6(2) . . . . ?
O12 N4 O11 Er1 178.8(3) . . . . ?
O10 N4 O11 Er1 -0.2(3) . . . . ?
O1 Er1 O11 N4 9.0(2) . . . . ?
O5 Er1 O11 N4 -127.18(19) . . . . ?
O4 Er1 O11 N4 135.00(19) . . . . ?
O14 Er1 O11 N4 -164.0(2) . . . . ?
O8 Er1 O11 N4 74.7(2) . . . . ?
O10 Er1 O11 N4 0.10(17) . . . . ?
O7 Er1 O11 N4 125.0(2) . . . . ?
O2 Er1 O11 N4 -47.5(2) . . . . ?
O13 Er1 O11 N4 -110.0(2) . . . . ?
N2 Er1 O11 N4 -173.07(18) . . . . ?
N1 Er1 O11 N4 -21.0(2) . . . . ?
O5 Er1 O1 N1 71.9(2) . . . . ?
O4 Er1 O1 N1 124.9(2) . . . . ?
O14 Er1 O1 N1 80.0(3) . . . . ?
O8 Er1 O1 N1 -159.7(2) . . . . ?
O10 Er1 O1 N1 -75.6(2) . . . . ?
O7 Er1 O1 N1 -173.90(18) . . . . ?
O11 Er1 O1 N1 -82.9(2) . . . . ?
O2 Er1 O1 N1 3.45(18) . . . . ?
O13 Er1 O1 N1 7.9(2) . . . . ?
N2 Er1 O1 N1 98.0(2) . . . . ?
Er1 O2 N1 O3 -174.7(3) . . . . ?
Er1 O2 N1 O1 5.7(3) . . . . ?
Er1 O1 N1 O3 174.5(3) . . . . ?
Er1 O1 N1 O2 -5.9(3) . . . . ?
O1 Er1 N1 O3 -75(3) . . . . ?
O5 Er1 N1 O3 -179(100) . . . . ?
O4 Er1 N1 O3 -129(3) . . . . ?
O14 Er1 N1 O3 145(3) . . . . ?
O8 Er1 N1 O3 -56(3) . . . . ?
O10 Er1 N1 O3 20(3) . . . . ?
O7 Er1 N1 O3 -66(3) . . . . ?
O11 Er1 N1 O3 38(3) . . . . ?
O2 Er1 N1 O3 111(3) . . . . ?
O13 Er1 N1 O3 112(3) . . . . ?
N2 Er1 N1 O3 -153(3) . . . . ?
O1 Er1 N1 O2 173.8(3) . . . . ?
O5 Er1 N1 O2 69.68(19) . . . . ?
O4 Er1 N1 O2 120.05(19) . . . . ?
O14 Er1 N1 O2 34.1(2) . . . . ?
O8 Er1 N1 O2 -167.2(2) . . . . ?
O10 Er1 N1 O2 -91.1(2) . . . . ?
O7 Er1 N1 O2 -176.64(17) . . . . ?
O11 Er1 N1 O2 -73.3(2) . . . . ?
O13 Er1 N1 O2 0.4(2) . . . . ?
N2 Er1 N1 O2 95.5(2) . . . . ?
O5 Er1 N1 O1 -104.1(2) . . . . ?
O4 Er1 N1 O1 -53.7(2) . . . . ?
O14 Er1 N1 O1 -139.7(2) . . . . ?
O8 Er1 N1 O1 19.0(2) . . . . ?
O10 Er1 N1 O1 95.1(2) . . . . ?
O7 Er1 N1 O1 9.6(3) . . . . ?
O11 Er1 N1 O1 112.9(2) . . . . ?
O2 Er1 N1 O1 -173.8(3) . . . . ?
O13 Er1 N1 O1 -173.35(19) . . . . ?
N2 Er1 N1 O1 -78.3(2) . . . . ?
C7 C6 N6 C7 0.2(5) . . . 2_675 ?
C5 C6 N6 C7 -179.6(3) . . . 2_675 ?
C18 N9 C19 C18 0.7(5) . . . 2_786 ?
C18 N9 C19 C20 -179.4(3) . . . . ?
N9 C19 C20 N11 160.5(3) . . . . ?
C18 C19 C20 N11 -19.6(5) 2_786 . . . ?
N9 C19 C20 C21 -15.8(4) . . . . ?
C18 C19 C20 C21 164.1(3) 2_786 . . . ?
N11 C20 C21 C22 -1.0(5) . . . . ?
C19 C20 C21 C22 175.3(3) . . . . ?
C21 C20 N11 C24 1.8(5) . . . . ?
C19 C20 N11 C24 -174.5(3) . . . . ?
C20 N11 C24 C23 -0.7(6) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
N11 C24 C23 C22 -1.0(6) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.098
