# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_p130511i-p
_database_code_depnum_ccdc_archive 'CCDC 1030082'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C200 H184 Eu8 N8 O76)'
_chemical_formula_sum            'C50 H46 Eu2 N2 O19'
_chemical_formula_weight         1282.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Eu'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.4852(10)
_cell_length_b                   9.0518(3)
_cell_length_c                   20.1865(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.086(3)
_cell_angle_gamma                90.00
_cell_volume                     5324.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11265
_cell_measurement_temperature    129.8(5)
_cell_measurement_theta_max      28.8060
_cell_measurement_theta_min      3.4450
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20344
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      129.8(5)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   67.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   25.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   18.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -19.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega    5.00   34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   -4.0000 -132.9389 29

#__ type_ start__ end____ width___ exp.time_
  9 omega  -79.00  -54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   -4.0000 -132.9389 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0083205000
_diffrn_orient_matrix_UB_12      0.0722134000
_diffrn_orient_matrix_UB_13      -0.0027369000
_diffrn_orient_matrix_UB_21      0.0224789000
_diffrn_orient_matrix_UB_22      -0.0286517000
_diffrn_orient_matrix_UB_23      0.0058725000
_diffrn_orient_matrix_UB_31      -0.0042551000
_diffrn_orient_matrix_UB_32      -0.0100636000
_diffrn_orient_matrix_UB_33      -0.0361934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4172
_reflns_number_total             4687
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         6.025
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+47.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1312
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C25-N1A \\sim N1A-C24B
 with sigma of 0.02
 C23A-N1B \\sim N1B-C25
 with sigma of 0.02
 C23B-C22A \\sim C22B-C24A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim N1B \\sim C25 \\sim C22B: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C11A) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq,
Uanis(O8B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C24A) \\sim Ueq, Uanis(C24B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(O8A) = Uanis(O8B)
Uanis(C16A) = Uanis(C16B)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C19A) = Uanis(C19B)
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
Uanis(C22B) = Uanis(C22A)
Uanis(N1A) = Uanis(N1B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
4. Others
 Sof(H14a)=Sof(C11A)=Sof(H11A)=Sof(O8A)=Sof(C13A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(H14)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(O8B)=FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=
 Sof(C19A)=Sof(C18A)=Sof(H18A)=1-FVAR(2)
 Sof(C16B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=Sof(C19B)=Sof(C18B)=
 Sof(H18B)=Sof(C17B)=Sof(H17B)=FVAR(2)
 Sof(N1B)=Sof(H25d)=Sof(H25e)=Sof(H25f)=Sof(C24A)=Sof(H24a)=Sof(H24b)=
 Sof(H24c)=Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(H23c)=Sof(C22B)=1-FVAR(3)
 Sof(H25a)=Sof(H25b)=Sof(H25c)=Sof(N1A)=Sof(C22A)=Sof(C23B)=Sof(H23d)=
 Sof(H23e)=Sof(H23f)=Sof(C24B)=Sof(H24d)=Sof(H24e)=Sof(H24f)=FVAR(3)
5.a Rotating group:
 O10(H10a,H10b)
5.b Me refined with riding coordinates:
 C25(H25d,H25e,H25f), C25(H25a,H25b,H25c)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C15(H15), C2(H2), C6(H6), C14(H14a), C14(H14), C11A(H11A),
 C17A(H17A), C21A(H21A), C20A(H20A), C18A(H18A), C12A(H12A), C11B(H11B),
 C12B(H12B), C21B(H21B), C20B(H20B), C18B(H18B), C17B(H17B)
5.d Fitted hexagon refined as free rotating group:
 C17A(C16A,C21A,C20A,C19A,C18A), C16B(C21B,C20B,C19B,C18B,C17B)
5.e Idealised Me refined as rotating group:
 C24A(H24a,H24b,H24c), C23A(H23a,H23b,H23c), C23B(H23d,H23e,H23f), C24B(H24d,
 H24e,H24f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Eu1 Eu 0.249846(9) 0.97281(3) 0.072761(13) 0.01477(14) Uani 1 d . . 1 . . .
O6 O 0.18081(14) 0.8779(5) -0.0017(2) 0.0276(10) Uani 1 d . . 1 . . .
O5 O 0.19357(16) 1.0318(5) 0.1354(2) 0.0317(11) Uani 1 d A . 1 . . .
O1 O 0.5000 1.4205(8) 0.2500 0.052(2) Uani 1 d . . 2 S T P
O3 O 0.31688(16) 1.0266(5) 0.1812(2) 0.0278(10) Uani 1 d A . 1 . . .
O2 O 0.30067(14) 1.1864(5) 0.0964(2) 0.0271(10) Uani 1 d A . 1 . . .
O10 O 0.24953(14) 1.0770(5) -0.0382(2) 0.0240(9) Uani 1 d . . 1 . . .
H10A H 0.2451 1.0071 -0.0693 0.036 Uiso 1 d . . 1 GR . .
H10B H 0.2758 1.1197 -0.0348 0.036 Uiso 1 d . . 1 GR . .
O4 O 0.19557(14) 1.1831(5) 0.0509(2) 0.0250(9) Uani 1 d A . 1 . . .
O9 O 0.24835(16) 0.7611(5) 0.1335(2) 0.0282(9) Uani 1 d . . 1 . . .
O7 O 0.19567(14) 0.6608(5) -0.0409(2) 0.0306(10) Uani 1 d . . 1 . . .
N1B N 0.2272(3) 0.5551(9) 0.1770(4) 0.0295(16) Uani 0.654(9) d A 2 1 . . .
C4 C 0.37359(19) 1.2110(7) 0.1794(3) 0.0215(12) Uani 1 d A . 1 . . .
C7 C 0.3280(2) 1.1377(6) 0.1518(3) 0.0205(12) Uani 1 d . . 1 . . .
C10 C 0.1185(2) 0.7225(9) -0.0543(5) 0.048(2) Uani 1 d . . 1 . . .
C5 C 0.4055(2) 1.1605(7) 0.2394(3) 0.0307(15) Uani 1 d . . 1 . . .
H5 H 0.3981 1.0821 0.2639 0.037 Uiso 1 calc A . 1 R . .
C8 C 0.1757(2) 1.1330(7) 0.0939(3) 0.0253(14) Uani 1 d . . 1 . . .
C9 C 0.16887(19) 0.7565(7) -0.0307(3) 0.0232(13) Uani 1 d B . 1 . . .
C3 C 0.3853(2) 1.3290(7) 0.1435(3) 0.0266(14) Uani 1 d . . 1 . . .
H3 H 0.3641 1.3631 0.1032 0.032 Uiso 1 calc A . 1 R . .
C25 C 0.2393(3) 0.4081(8) 0.2092(4) 0.0432(17) Uani 1 d . . 1 . . .
H25D H 0.2280 0.3997 0.2487 0.065 Uiso 0.654(9) calc A 2 1 R . .
H25E H 0.2720 0.3964 0.2236 0.065 Uiso 0.654(9) calc A 2 1 R . .
H25F H 0.2256 0.3326 0.1761 0.065 Uiso 0.654(9) calc A 2 1 R . .
H25A H 0.2216 0.4332 0.2398 0.065 Uiso 0.346(9) calc A 1 1 R . .
H25B H 0.2628 0.3390 0.2317 0.065 Uiso 0.346(9) calc A 1 1 R . .
H25C H 0.2196 0.3644 0.1677 0.065 Uiso 0.346(9) calc A 1 1 R . .
C15 C 0.0867(2) 0.7958(7) -0.0307(4) 0.0308(15) Uani 1 d B . 1 . . .
H15 H 0.0963 0.8743 -0.0002 0.037 Uiso 1 calc . . 1 R . .
C2 C 0.4278(2) 1.3964(8) 0.1668(4) 0.0355(16) Uani 1 d A . 1 . . .
H2 H 0.4352 1.4754 0.1427 0.043 Uiso 1 calc . . 1 R . .
C1 C 0.4593(2) 1.3435(7) 0.2272(4) 0.0330(16) Uani 1 d . . 1 . . .
C6 C 0.4484(2) 1.2265(8) 0.2631(4) 0.0369(17) Uani 1 d A . 1 . . .
H6 H 0.4698 1.1917 0.3030 0.044 Uiso 1 calc . . 1 R . .
C14 C 0.0409(2) 0.7565(9) -0.0508(5) 0.053(2) Uani 1 d . . 1 . . .
H14A H 0.0212 0.7812 -0.0250 0.064 Uiso 0.544(6) calc B 2 1 R . .
H14 H 0.0183 0.8247 -0.0496 0.064 Uiso 0.456(6) calc B 1 1 R . .
C24A C 0.3086(6) 0.5979(17) 0.1914(12) 0.042(4) Uani 0.654(9) d A 2 1 . U .
H24A H 0.3151 0.5204 0.1632 0.063 Uiso 0.654(9) calc A 2 1 GR . .
H24B H 0.3151 0.5640 0.2383 0.063 Uiso 0.654(9) calc A 2 1 GR . .
H24C H 0.3275 0.6822 0.1900 0.063 Uiso 0.654(9) calc A 2 1 GR . .
C23A C 0.1797(7) 0.611(7) 0.152(4) 0.057(6) Uani 0.654(9) d A 2 1 . . .
H23A H 0.1645 0.5676 0.1077 0.086 Uiso 0.654(9) calc A 2 1 GR . .
H23B H 0.1802 0.7169 0.1469 0.086 Uiso 0.654(9) calc A 2 1 GR . .
H23C H 0.1635 0.5864 0.1844 0.086 Uiso 0.654(9) calc A 2 1 GR . .
C22B C 0.2587(4) 0.6408(12) 0.1642(5) 0.0279(19) Uani 0.654(9) d A 2 1 . . .
C11A C 0.1022(4) 0.6394(15) -0.1207(7) 0.035(2) Uani 0.544(6) d B 2 1 . U .
H11A H 0.1227 0.6077 -0.1440 0.042 Uiso 0.544(6) calc B 2 1 R . .
O8A O -0.0197(3) 0.6231(12) -0.1448(6) 0.053(2) Uani 0.544(6) d B 2 1 . U .
C13A C 0.0250(4) 0.6705(15) -0.1177(7) 0.036(2) Uani 0.544(6) d B 2 1 . U .
C17A C -0.0706(3) 0.8304(11) -0.1578(5) 0.041(3) Uani 0.497(7) d B 2 1 . U .
H17A H -0.0561 0.8777 -0.1864 0.049 Uiso 0.497(7) calc B 2 1 R . .
C16A C -0.0535(3) 0.6974(11) -0.1262(6) 0.039(3) Uani 0.497(7) d B 2 1 G U .
C21A C -0.0753(3) 0.6267(9) -0.0834(6) 0.046(3) Uani 0.497(7) d B 2 1 G U .
H21A H -0.0639 0.5378 -0.0623 0.055 Uiso 0.497(7) calc B 2 1 R . .
C20A C -0.1142(3) 0.6890(10) -0.0723(5) 0.030(2) Uani 0.497(7) d B 2 1 G U .
H20A H -0.1288 0.6417 -0.0437 0.037 Uiso 0.497(7) calc B 2 1 R . .
C19A C -0.1313(3) 0.8220(11) -0.1039(5) 0.023(2) Uani 0.497(7) d . 2 1 G U .
C18A C -0.1095(3) 0.8927(10) -0.1466(5) 0.032(3) Uani 0.497(7) d B 2 1 G U .
H18A H -0.1210 0.9816 -0.1678 0.038 Uiso 0.497(7) calc B 2 1 R . .
C12A C 0.0556(5) 0.6107(17) -0.1467(8) 0.047(3) Uani 0.544(6) d B 2 1 . U .
H12A H 0.0451 0.5490 -0.1849 0.056 Uiso 0.544(6) calc B 2 1 R . .
C11B C 0.1055(5) 0.5723(19) -0.0736(8) 0.035(2) Uani 0.456(6) d B 1 1 . U .
H11B H 0.1280 0.5050 -0.0762 0.042 Uiso 0.456(6) calc B 1 1 R . .
C12B C 0.0615(6) 0.526(2) -0.0881(10) 0.047(3) Uani 0.456(6) d B 1 1 . U .
H12B H 0.0531 0.4340 -0.1085 0.056 Uiso 0.456(6) calc B 1 1 R . .
C13B C 0.0295(5) 0.6139(18) -0.0727(9) 0.036(2) Uani 0.456(6) d B 1 1 . U .
O8B O -0.0139(4) 0.5535(15) -0.0862(8) 0.053(2) Uani 0.456(6) d B 1 1 . U .
C16B C -0.0497(3) 0.6404(11) -0.0820(6) 0.039(3) Uani 0.503(7) d B 1 1 . U .
C21B C -0.0729(3) 0.6032(9) -0.0345(5) 0.046(3) Uani 0.503(7) d B 1 1 G U .
H21B H -0.0615 0.5292 -0.0021 0.055 Uiso 0.503(7) calc B 1 1 R . .
C20B C -0.1131(3) 0.6768(11) -0.0355(5) 0.030(2) Uani 0.503(7) d B 1 1 G U .
H20B H -0.1286 0.6519 -0.0037 0.037 Uiso 0.503(7) calc B 1 1 R . .
C19B C -0.1301(3) 0.7874(11) -0.0839(5) 0.023(2) Uani 0.503(7) d . 1 1 G U .
C18B C -0.1069(3) 0.8246(11) -0.1315(5) 0.032(3) Uani 0.503(7) d B 1 1 G U .
H18B H -0.1183 0.8986 -0.1639 0.038 Uiso 0.503(7) calc B 1 1 R . .
C17B C -0.0667(3) 0.7510(12) -0.1305(5) 0.041(3) Uani 0.503(7) d B 1 1 G U .
H17B H -0.0512 0.7759 -0.1623 0.049 Uiso 0.503(7) calc B 1 1 R . .
N1A N 0.2608(6) 0.5445(18) 0.1910(9) 0.0295(16) Uani 0.346(9) d A 1 1 . . .
C22A C 0.2334(8) 0.649(2) 0.1581(11) 0.0279(19) Uani 0.346(9) d A 1 1 . . .
C23B C 0.1833(13) 0.613(13) 0.146(8) 0.057(6) Uani 0.346(9) d A 1 1 . . .
H23D H 0.1691 0.6898 0.1656 0.086 Uiso 0.346(9) calc A 1 1 GR . .
H23E H 0.1807 0.5207 0.1685 0.086 Uiso 0.346(9) calc A 1 1 GR . .
H23F H 0.1682 0.6050 0.0975 0.086 Uiso 0.346(9) calc A 1 1 GR . .
C24B C 0.3090(11) 0.553(4) 0.191(2) 0.042(4) Uani 0.346(9) d A 1 1 . U .
H24D H 0.3235 0.6361 0.2178 0.063 Uiso 0.346(9) calc A 1 1 GR . .
H24E H 0.3101 0.5637 0.1440 0.063 Uiso 0.346(9) calc A 1 1 GR . .
H24F H 0.3247 0.4639 0.2103 0.063 Uiso 0.346(9) calc A 1 1 GR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O6 2.360(4) . ?
Eu1 O5 2.471(5) . ?
Eu1 O3 2.565(4) . ?
Eu1 O2 2.435(4) . ?
Eu1 O10 2.428(4) . ?
Eu1 O4 2.475(4) . ?
Eu1 O9 2.283(4) . ?
Eu1 O7 2.294(4) 7_565 ?
Eu1 C7 2.866(6) . ?
Eu1 C8 2.821(6) . ?
O6 C9 1.248(8) . ?
O5 C8 1.253(8) . ?
O1 C1 1.380(7) . ?
O1 C1 1.380(7) 2_655 ?
O3 C7 1.263(7) . ?
O2 C7 1.261(7) . ?
O10 H10A 0.8742 . ?
O10 H10B 0.8743 . ?
O4 C8 1.279(8) . ?
O9 C22B 1.247(12) . ?
O9 C22A 1.27(2) . ?
O7 Eu1 2.294(4) 7_565 ?
O7 C9 1.249(7) . ?
N1B C25 1.479(11) . ?
N1B C23A 1.48(2) . ?
N1B C22B 1.317(16) . ?
C4 C7 1.493(8) . ?
C4 C5 1.389(9) . ?
C4 C3 1.395(9) . ?
C10 C9 1.499(8) . ?
C10 C15 1.371(9) . ?
C10 C11A 1.489(14) . ?
C10 C11B 1.438(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(9) . ?
C8 C19A 1.48(5) 5_575 ?
C8 C19B 1.53(5) 5_575 ?
C3 H3 0.9300 . ?
C3 C2 1.383(9) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N1A 1.494(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.397(10) . ?
C1 C6 1.376(10) . ?
C6 H6 0.9300 . ?
C14 H14A 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13A 1.508(15) . ?
C14 C13B 1.375(18) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24A C22B 1.51(2) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.389(18) . ?
O8A C13A 1.379(15) . ?
O8A C16A 1.374(11) . ?
C13A C12A 1.351(18) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C17A C18A 1.3900 . ?
C16A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C19A 1.3900 . ?
C19A C8 1.482(8) 5_575 ?
C19A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C12A H12A 0.9300 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.35(2) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.37(2) . ?
C13B O8B 1.382(19) . ?
O8B C16B 1.367(13) . ?
C16B C21B 1.3900 . ?
C16B C17B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B C8 1.526(9) 5_575 ?
C19B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
N1A C22A 1.31(3) . ?
N1A C24B 1.47(2) . ?
C22A C23B 1.51(3) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Eu1 O5 77.37(16) . . ?
O6 Eu1 O3 161.93(15) . . ?
O6 Eu1 O2 144.20(15) . . ?
O6 Eu1 O10 78.04(15) . . ?
O6 Eu1 O4 75.05(15) . . ?
O6 Eu1 C7 169.78(16) . . ?
O6 Eu1 C8 71.29(16) . . ?
O5 Eu1 O3 91.19(16) . . ?
O5 Eu1 O4 52.90(15) . . ?
O5 Eu1 C7 101.00(16) . . ?
O5 Eu1 C8 26.34(17) . . ?
O3 Eu1 C7 26.15(15) . . ?
O3 Eu1 C8 104.24(16) . . ?
O2 Eu1 O5 103.02(16) . . ?
O2 Eu1 O3 51.71(14) . . ?
O2 Eu1 O4 77.17(15) . . ?
O2 Eu1 C7 25.93(15) . . ?
O2 Eu1 C8 93.10(16) . . ?
O10 Eu1 O5 124.98(15) . . ?
O10 Eu1 O3 120.01(14) . . ?
O10 Eu1 O2 72.69(14) . . ?
O10 Eu1 O4 73.46(14) . . ?
O10 Eu1 C7 95.10(16) . . ?
O10 Eu1 C8 98.84(17) . . ?
O4 Eu1 O3 109.24(14) . . ?
O4 Eu1 C7 95.83(15) . . ?
O4 Eu1 C8 26.94(17) . . ?
O9 Eu1 O6 83.20(16) . . ?
O9 Eu1 O5 77.29(16) . . ?
O9 Eu1 O3 80.64(15) . . ?
O9 Eu1 O2 132.29(15) . . ?
O9 Eu1 O10 145.74(15) . . ?
O9 Eu1 O4 128.58(15) . . ?
O9 Eu1 O7 80.72(17) . 7_565 ?
O9 Eu1 C7 106.40(16) . . ?
O9 Eu1 C8 101.94(19) . . ?
O7 Eu1 O6 102.31(16) 7_565 . ?
O7 Eu1 O5 157.89(16) 7_565 . ?
O7 Eu1 O3 83.03(16) 7_565 . ?
O7 Eu1 O2 90.12(16) 7_565 . ?
O7 Eu1 O10 75.69(16) 7_565 . ?
O7 Eu1 O4 148.91(16) 7_565 . ?
O7 Eu1 C7 83.04(16) 7_565 . ?
O7 Eu1 C8 172.53(17) 7_565 . ?
C8 Eu1 C7 102.70(16) . . ?
C9 O6 Eu1 134.6(4) . . ?
C8 O5 Eu1 92.6(4) . . ?
C1 O1 C1 119.3(8) 2_655 . ?
C7 O3 Eu1 90.3(3) . . ?
C7 O2 Eu1 96.5(4) . . ?
Eu1 O10 H10A 109.9 . . ?
Eu1 O10 H10B 110.2 . . ?
H10A O10 H10B 108.6 . . ?
C8 O4 Eu1 91.8(4) . . ?
C22B O9 Eu1 163.3(7) . . ?
C22B O9 C22A 34.6(10) . . ?
C22A O9 Eu1 161.0(11) . . ?
C9 O7 Eu1 167.1(4) . 7_565 ?
C23A N1B C25 124(2) . . ?
C22B N1B C25 121.0(10) . . ?
C22B N1B C23A 115(2) . . ?
C5 C4 C7 121.1(6) . . ?
C5 C4 C3 118.9(6) . . ?
C3 C4 C7 119.9(5) . . ?
O3 C7 Eu1 63.5(3) . . ?
O3 C7 C4 121.8(5) . . ?
O2 C7 Eu1 57.6(3) . . ?
O2 C7 O3 119.8(5) . . ?
O2 C7 C4 118.4(5) . . ?
C4 C7 Eu1 165.9(4) . . ?
C9 C10 C11A 115.5(7) . . ?
C15 C10 C9 123.6(6) . . ?
C15 C10 C11A 118.3(7) . . ?
C15 C10 C11B 112.6(8) . . ?
C11B C10 C9 117.1(8) . . ?
C11B C10 C11A 44.4(8) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
O5 C8 Eu1 61.0(3) . . ?
O5 C8 O4 121.0(5) . . ?
O5 C8 C19A 110(2) . 5_575 ?
O5 C8 C19B 129.3(19) . 5_575 ?
O4 C8 Eu1 61.3(3) . . ?
O4 C8 C19A 129(2) . 5_575 ?
O4 C8 C19B 109.8(18) . 5_575 ?
C19A C8 Eu1 164.9(14) 5_575 . ?
C19A C8 C19B 19(3) 5_575 5_575 ?
C19B C8 Eu1 164.2(17) 5_575 . ?
O6 C9 C10 117.4(6) . . ?
O7 C9 O6 125.0(5) . . ?
O7 C9 C10 117.6(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3 119.4 . . ?
N1B C25 H25D 109.5 . . ?
N1B C25 H25E 109.5 . . ?
N1B C25 H25F 109.5 . . ?
N1B C25 H25A 87.5 . . ?
N1B C25 H25B 148.0 . . ?
N1B C25 H25C 88.7 . . ?
N1B C25 N1A 38.5(7) . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25D C25 H25A 22.6 . . ?
H25D C25 H25B 87.5 . . ?
H25D C25 H25C 114.0 . . ?
H25E C25 H25F 109.5 . . ?
H25E C25 H25A 124.2 . . ?
H25E C25 H25B 38.5 . . ?
H25E C25 H25C 123.2 . . ?
H25F C25 H25A 113.9 . . ?
H25F C25 H25B 88.7 . . ?
H25F C25 H25C 21.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1A C25 H25D 124.0 . . ?
N1A C25 H25E 70.9 . . ?
N1A C25 H25F 123.3 . . ?
N1A C25 H25A 109.5 . . ?
N1A C25 H25B 109.5 . . ?
N1A C25 H25C 109.5 . . ?
C10 C15 H15 119.0 . . ?
C10 C15 C14 122.1(6) . . ?
C14 C15 H15 119.0 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.7(6) . . ?
C1 C2 H2 120.7 . . ?
O1 C1 C2 116.0(6) . . ?
O1 C1 C6 123.0(6) . . ?
C6 C1 C2 120.9(6) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 H6 120.1 . . ?
C15 C14 H14A 122.4 . . ?
C15 C14 H14 120.9 . . ?
C15 C14 C13A 115.2(8) . . ?
H14A C14 H14 38.9 . . ?
C13A C14 H14A 122.4 . . ?
C13A C14 H14 108.7 . . ?
C13B C14 C15 118.3(9) . . ?
C13B C14 H14A 105.2 . . ?
C13B C14 H14 120.9 . . ?
C13B C14 C13A 41.0(9) . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22B C24A H24A 109.5 . . ?
C22B C24A H24B 109.5 . . ?
C22B C24A H24C 109.5 . . ?
N1B C23A H23A 109.4 . . ?
N1B C23A H23B 109.5 . . ?
N1B C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O9 C22B N1B 121.3(11) . . ?
O9 C22B C24A 119.1(11) . . ?
N1B C22B C24A 119.5(12) . . ?
C10 C11A H11A 121.0 . . ?
C12A C11A C10 117.9(11) . . ?
C12A C11A H11A 121.0 . . ?
C16A O8A C13A 118.2(10) . . ?
O8A C13A C14 122.4(10) . . ?
C12A C13A C14 120.9(11) . . ?
C12A C13A O8A 115.4(12) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
O8A C16A C17A 120.6(9) . . ?
O8A C16A C21A 118.7(9) . . ?
C17A C16A C21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A C8 114.2(6) . 5_575 ?
C18A C19A C8 125.4(6) . 5_575 ?
C18A C19A C20A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A C11A 121.4(13) . . ?
C13A C12A H12A 119.3 . . ?
C10 C11B H11B 119.0 . . ?
C12B C11B C10 122.0(14) . . ?
C12B C11B H11B 119.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 119.9(16) . . ?
C13B C12B H12B 120.0 . . ?
C14 C13B O8B 124.9(13) . . ?
C12B C13B C14 119.4(14) . . ?
C12B C13B O8B 115.5(14) . . ?
C16B O8B C13B 119.6(12) . . ?
O8B C16B C21B 118.7(9) . . ?
O8B C16B C17B 120.7(10) . . ?
C21B C16B C17B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C16B C21B C20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B C8 124.7(6) . 5_575 ?
C20B C19B C18B 120.0 . . ?
C18B C19B C8 115.1(6) . 5_575 ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C22A N1A C25 117.5(18) . . ?
C22A N1A C24B 117(2) . . ?
C24B N1A C25 124(2) . . ?
O9 C22A N1A 122(2) . . ?
O9 C22A C23B 125(4) . . ?
N1A C22A C23B 113(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
Eu1 O6 C9 O7 -19.7(10) . . . . ?
Eu1 O6 C9 C10 159.6(5) . . . . ?
Eu1 O5 C8 O4 -13.5(6) . . . . ?
Eu1 O5 C8 C19A 166.5(11) . . . 5_575 ?
Eu1 O5 C8 C19B 165.5(14) . . . 5_575 ?
Eu1 O3 C7 O2 12.8(6) . . . . ?
Eu1 O3 C7 C4 -165.0(5) . . . . ?
Eu1 O2 C7 O3 -13.6(6) . . . . ?
Eu1 O2 C7 C4 164.3(4) . . . . ?
Eu1 O4 C8 O5 13.4(6) . . . . ?
Eu1 O4 C8 C19A -166.6(13) . . . 5_575 ?
Eu1 O4 C8 C19B -165.7(11) . . . 5_575 ?
Eu1 O9 C22B N1B -162.0(13) . . . . ?
Eu1 O9 C22B C24A 22(3) . . . . ?
Eu1 O9 C22A N1A 169.2(16) . . . . ?
Eu1 O9 C22A C23B -4(9) . . . . ?
Eu1 O7 C9 O6 -57(2) 7_565 . . . ?
Eu1 O7 C9 C10 123.2(18) 7_565 . . . ?
O6 Eu1 O5 C8 -73.2(4) . . . . ?
O6 Eu1 O3 C7 -163.1(4) . . . . ?
O6 Eu1 O2 C7 174.8(3) . . . . ?
O6 Eu1 O4 C8 78.0(3) . . . . ?
O6 Eu1 O9 C22B 124.2(19) . . . . ?
O6 Eu1 O9 C22A -28(3) . . . . ?
O6 Eu1 C7 O3 149.4(8) . . . . ?
O6 Eu1 C7 O2 -17.4(11) . . . . ?
O6 Eu1 C7 C4 -95.0(19) . . . . ?
O6 Eu1 C8 O5 99.4(4) . . . . ?
O6 Eu1 C8 O4 -93.7(3) . . . . ?
O6 Eu1 C8 C19A 42(6) . . . 5_575 ?
O6 Eu1 C8 C19B -35(5) . . . 5_575 ?
O5 Eu1 O6 C9 -128.6(6) . . . . ?
O5 Eu1 O3 C7 -113.0(4) . . . . ?
O5 Eu1 O2 C7 88.4(4) . . . . ?
O5 Eu1 O4 C8 -7.3(3) . . . . ?
O5 Eu1 O9 C22B -157.3(19) . . . . ?
O5 Eu1 O9 C22A 51(3) . . . . ?
O5 Eu1 C7 O3 69.6(4) . . . . ?
O5 Eu1 C7 O2 -97.2(4) . . . . ?
O5 Eu1 C7 C4 -174.7(17) . . . . ?
O5 Eu1 C8 O4 166.8(6) . . . . ?
O5 Eu1 C8 C19A -57(6) . . . 5_575 ?
O5 Eu1 C8 C19B -134(5) . . . 5_575 ?
O1 C1 C6 C5 175.7(6) . . . . ?
O3 Eu1 O6 C9 -76.8(8) . . . . ?
O3 Eu1 O5 C8 120.9(4) . . . . ?
O3 Eu1 O2 C7 7.4(3) . . . . ?
O3 Eu1 O4 C8 -83.6(3) . . . . ?
O3 Eu1 O9 C22B -63.9(19) . . . . ?
O3 Eu1 O9 C22A 144(3) . . . . ?
O3 Eu1 C7 O2 -166.8(6) . . . . ?
O3 Eu1 C7 C4 115.6(18) . . . . ?
O3 Eu1 C8 O5 -62.3(4) . . . . ?
O3 Eu1 C8 O4 104.5(3) . . . . ?
O3 Eu1 C8 C19A -120(6) . . . 5_575 ?
O3 Eu1 C8 C19B 163(5) . . . 5_575 ?
O2 Eu1 O6 C9 136.6(5) . . . . ?
O2 Eu1 O5 C8 70.0(4) . . . . ?
O2 Eu1 O3 C7 -7.3(3) . . . . ?
O2 Eu1 O4 C8 -124.8(4) . . . . ?
O2 Eu1 O9 C22B -61(2) . . . . ?
O2 Eu1 O9 C22A 147(3) . . . . ?
O2 Eu1 C7 O3 166.8(6) . . . . ?
O2 Eu1 C7 C4 -77.5(17) . . . . ?
O2 Eu1 C8 O5 -113.5(4) . . . . ?
O2 Eu1 C8 O4 53.3(3) . . . . ?
O2 Eu1 C8 C19A -171(6) . . . 5_575 ?
O2 Eu1 C8 C19B 112(5) . . . 5_575 ?
O10 Eu1 O6 C9 101.0(6) . . . . ?
O10 Eu1 O5 C8 -7.8(4) . . . . ?
O10 Eu1 O3 C7 19.4(4) . . . . ?
O10 Eu1 O2 C7 -148.6(4) . . . . ?
O10 Eu1 O4 C8 159.7(4) . . . . ?
O10 Eu1 O9 C22B 67(2) . . . . ?
O10 Eu1 O9 C22A -85(3) . . . . ?
O10 Eu1 C7 O3 -163.2(3) . . . . ?
O10 Eu1 C7 O2 29.9(4) . . . . ?
O10 Eu1 C7 C4 -47.6(17) . . . . ?
O10 Eu1 C8 O5 173.5(4) . . . . ?
O10 Eu1 C8 O4 -19.6(3) . . . . ?
O10 Eu1 C8 C19A 116(6) . . . 5_575 ?
O10 Eu1 C8 C19B 39(5) . . . 5_575 ?
O4 Eu1 O6 C9 176.9(6) . . . . ?
O4 Eu1 O5 C8 7.4(3) . . . . ?
O4 Eu1 O3 C7 -62.2(4) . . . . ?
O4 Eu1 O2 C7 135.0(4) . . . . ?
O4 Eu1 O9 C22B -171.1(19) . . . . ?
O4 Eu1 O9 C22A 37(3) . . . . ?
O4 Eu1 C7 O3 122.9(3) . . . . ?
O4 Eu1 C7 O2 -43.9(4) . . . . ?
O4 Eu1 C7 C4 -121.4(17) . . . . ?
O4 Eu1 C8 O5 -166.8(6) . . . . ?
O4 Eu1 C8 C19A 136(6) . . . 5_575 ?
O4 Eu1 C8 C19B 59(5) . . . 5_575 ?
O9 Eu1 O6 C9 -50.1(6) . . . . ?
O9 Eu1 O5 C8 -159.0(4) . . . . ?
O9 Eu1 O3 C7 170.1(4) . . . . ?
O9 Eu1 O2 C7 3.9(4) . . . . ?
O9 Eu1 O4 C8 9.7(4) . . . . ?
O9 Eu1 C7 O3 -10.2(4) . . . . ?
O9 Eu1 C7 O2 -177.0(3) . . . . ?
O9 Eu1 C7 C4 105.5(17) . . . . ?
O9 Eu1 C8 O5 20.9(4) . . . . ?
O9 Eu1 C8 O4 -172.2(3) . . . . ?
O9 Eu1 C8 C19A -36(6) . . . 5_575 ?
O9 Eu1 C8 C19B -114(5) . . . 5_575 ?
O7 Eu1 O6 C9 28.8(6) 7_565 . . . ?
O7 Eu1 O5 C8 -164.9(4) 7_565 . . . ?
O7 Eu1 O3 C7 88.4(4) 7_565 . . . ?
O7 Eu1 O2 C7 -73.7(4) 7_565 . . . ?
O7 Eu1 O4 C8 167.1(3) 7_565 . . . ?
O7 Eu1 O9 C22B 20.5(19) 7_565 . . . ?
O7 Eu1 O9 C22A -132(3) 7_565 . . . ?
O7 Eu1 C7 O3 -88.4(4) 7_565 . . . ?
O7 Eu1 C7 O2 104.8(4) 7_565 . . . ?
O7 Eu1 C7 C4 27.3(17) 7_565 . . . ?
O7 Eu1 C8 O5 131.1(13) 7_565 . . . ?
O7 Eu1 C8 O4 -62.1(15) 7_565 . . . ?
O7 Eu1 C8 C19A 74(7) 7_565 . . 5_575 ?
O7 Eu1 C8 C19B -3(5) 7_565 . . 5_575 ?
N1B C25 N1A C22A -3.0(12) . . . . ?
N1B C25 N1A C24B -166(3) . . . . ?
C4 C5 C6 C1 0.6(11) . . . . ?
C4 C3 C2 C1 0.3(10) . . . . ?
C7 Eu1 O6 C9 149.5(8) . . . . ?
C7 Eu1 O5 C8 96.4(4) . . . . ?
C7 Eu1 O4 C8 -106.7(3) . . . . ?
C7 Eu1 O9 C22B -59.4(19) . . . . ?
C7 Eu1 O9 C22A 149(3) . . . . ?
C7 Eu1 C8 O5 -89.2(4) . . . . ?
C7 Eu1 C8 O4 77.7(3) . . . . ?
C7 Eu1 C8 C19A -146(6) . . . 5_575 ?
C7 Eu1 C8 C19B 136(5) . . . 5_575 ?
C7 C4 C5 C6 177.7(6) . . . . ?
C7 C4 C3 C2 -178.1(6) . . . . ?
C10 C15 C14 C13A -21.6(14) . . . . ?
C10 C15 C14 C13B 24.5(16) . . . . ?
C10 C11A C12A C13A 8(2) . . . . ?
C10 C11B C12B C13B -12(3) . . . . ?
C5 C4 C7 Eu1 -109.1(17) . . . . ?
C5 C4 C7 O3 -0.8(9) . . . . ?
C5 C4 C7 O2 -178.6(6) . . . . ?
C5 C4 C3 C2 -0.3(9) . . . . ?
C8 Eu1 O6 C9 -155.2(6) . . . . ?
C8 Eu1 O3 C7 -89.9(4) . . . . ?
C8 Eu1 O2 C7 113.1(4) . . . . ?
C8 Eu1 O9 C22B -166.6(19) . . . . ?
C8 Eu1 O9 C22A 41(3) . . . . ?
C8 Eu1 C7 O3 96.5(4) . . . . ?
C8 Eu1 C7 O2 -70.3(4) . . . . ?
C8 Eu1 C7 C4 -147.9(17) . . . . ?
C8 C19A C18A C17A -172.7(10) 5_575 . . . ?
C8 C19B C18B C17B -175.3(9) 5_575 . . . ?
C9 C10 C15 C14 -176.5(8) . . . . ?
C9 C10 C11A C12A -177.1(12) . . . . ?
C9 C10 C11B C12B 172.3(15) . . . . ?
C3 C4 C7 Eu1 68.7(19) . . . . ?
C3 C4 C7 O3 177.0(6) . . . . ?
C3 C4 C7 O2 -0.9(8) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C3 C2 C1 O1 -176.4(6) . . . . ?
C3 C2 C1 C6 0.1(11) . . . . ?
C25 N1B C22B O9 175.9(8) . . . . ?
C25 N1B C22B C24A -8.3(16) . . . . ?
C25 N1A C22A O9 -171.8(14) . . . . ?
C25 N1A C22A C23B 2(8) . . . . ?
C15 C10 C9 O6 -17.7(12) . . . . ?
C15 C10 C9 O7 161.6(8) . . . . ?
C15 C10 C11A C12A -15.0(18) . . . . ?
C15 C10 C11B C12B 20(2) . . . . ?
C15 C14 C13A O8A -180.0(11) . . . . ?
C15 C14 C13A C12A 13.4(18) . . . . ?
C15 C14 C13B C12B -14(2) . . . . ?
C15 C14 C13B O8B 171.7(14) . . . . ?
C2 C1 C6 C5 -0.6(11) . . . . ?
C1 O1 C1 C2 -136.7(7) 2_655 . . . ?
C1 O1 C1 C6 46.9(6) 2_655 . . . ?
C14 C13A C12A C11A -7(2) . . . . ?
C14 C13B O8B C16B 4(3) . . . . ?
C23A N1B C25 N1A -178(4) . . . . ?
C23A N1B C22B O9 1(4) . . . . ?
C23A N1B C22B C24A 176(4) . . . . ?
C22B O9 C22A N1A 2.9(11) . . . . ?
C22B O9 C22A C23B -170(9) . . . . ?
C22B N1B C25 N1A 7.3(12) . . . . ?
C11A C10 C9 O6 143.4(9) . . . . ?
C11A C10 C9 O7 -37.3(11) . . . . ?
C11A C10 C15 C14 22.9(14) . . . . ?
C11A C10 C11B C12B -88.0(19) . . . . ?
O8A C13A C12A C11A -174.7(14) . . . . ?
O8A C16A C21A C20A -170.1(10) . . . . ?
C13A C14 C13B C12B 82.9(19) . . . . ?
C13A C14 C13B O8B -92(2) . . . . ?
C13A O8A C16A C17A 79.8(14) . . . . ?
C13A O8A C16A C21A -110.1(12) . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C16A O8A C13A C14 24(2) . . . . ?
C16A O8A C13A C12A -169.0(13) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C8 173.5(9) . . . 5_575 ?
C21A C20A C19A C18A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C18A C17A C16A O8A 169.9(10) . . . . ?
C18A C17A C16A C21A 0.0 . . . . ?
C11B C10 C9 O6 -166.8(10) . . . . ?
C11B C10 C9 O7 12.6(13) . . . . ?
C11B C10 C15 C14 -26.3(14) . . . . ?
C11B C10 C11A C12A 79.3(16) . . . . ?
C11B C12B C13B C14 8(3) . . . . ?
C11B C12B C13B O8B -176.8(18) . . . . ?
C12B C13B O8B C16B -170.6(16) . . . . ?
C13B C14 C13A O8A 75.2(16) . . . . ?
C13B C14 C13A C12A -91.5(18) . . . . ?
C13B O8B C16B C21B -119.3(14) . . . . ?
C13B O8B C16B C17B 69.5(17) . . . . ?
O8B C16B C21B C20B -171.2(11) . . . . ?
O8B C16B C17B C18B 171.1(11) . . . . ?
C16B C21B C20B C19B 0.0 . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C21B C20B C19B C8 174.8(9) . . . 5_575 ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C22A O9 C22B N1B 2.4(16) . . . . ?
C22A O9 C22B C24A -173(3) . . . . ?
C24B N1A C22A O9 -8(3) . . . . ?
C24B N1A C22A C23B 166(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p140427j
_database_code_depnum_ccdc_archive 'CCDC 1030083'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C200 H184 N8 O76 Tb8)'
_chemical_formula_sum            'C50 H46 N2 O19 Tb2'
_chemical_formula_weight         1296.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.379(2)
_cell_length_b                   8.9963(4)
_cell_length_c                   20.1175(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.423(8)
_cell_angle_gamma                90.00
_cell_volume                     5245.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    130.4(2)
_cell_measurement_theta_max      28.8960
_cell_measurement_theta_min      3.4600
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11976
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      130.4(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00    6.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747   37.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00  -11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747   57.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00  -45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747 -178.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega  -96.00  -50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747  178.0000  120.0000 46
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0058946000
_diffrn_orient_matrix_UB_12      -0.0432903000
_diffrn_orient_matrix_UB_13      0.0308763000
_diffrn_orient_matrix_UB_21      -0.0151455000
_diffrn_orient_matrix_UB_22      0.0431760000
_diffrn_orient_matrix_UB_23      0.0130051000
_diffrn_orient_matrix_UB_31      -0.0182816000
_diffrn_orient_matrix_UB_32      -0.0497922000
_diffrn_orient_matrix_UB_33      -0.0156051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4118
_reflns_number_total             4615
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         11.209
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.384
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1522P)²+107.5470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2169
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C25-N1A \\sim N1A-C24B
 with sigma of 0.02
 C23A-N1B \\sim N1B-C25
 with sigma of 0.02
 C23B-C22A \\sim C22B-C24A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O9 \\sim N1B \\sim C25 \\sim C22B: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C11A) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq,
Uanis(O8B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C24A) \\sim Ueq, Uanis(C24B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C23B) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(O8A) = Uanis(O8B)
Uanis(C16A) = Uanis(C16B)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C19A) = Uanis(C19B)
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
Uanis(C22B) = Uanis(C22A)
Uanis(N1A) = Uanis(N1B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
4. Others
 Sof(H14a)=Sof(C11A)=Sof(H11A)=Sof(O8A)=Sof(C13A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(H14)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(O8B)=FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=
 Sof(C19A)=Sof(C18A)=Sof(H18A)=1-FVAR(2)
 Sof(C16B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=Sof(C19B)=Sof(C18B)=
 Sof(H18B)=Sof(C17B)=Sof(H17B)=FVAR(2)
 Sof(N1B)=Sof(H25d)=Sof(H25e)=Sof(H25f)=Sof(C24A)=Sof(H24a)=Sof(H24b)=
 Sof(H24c)=Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(H23c)=Sof(C22B)=1-FVAR(3)
 Sof(H25a)=Sof(H25b)=Sof(H25c)=Sof(N1A)=Sof(C22A)=Sof(C23B)=Sof(H23d)=
 Sof(H23e)=Sof(H23f)=Sof(C24B)=Sof(H24d)=Sof(H24e)=Sof(H24f)=FVAR(3)
5.a Rotating group:
 O10(H10a,H10b)
5.b Me refined with riding coordinates:
 C25(H25d,H25e,H25f), C25(H25a,H25b,H25c)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C15(H15), C2(H2), C6(H6), C14(H14a), C14(H14), C11A(H11A),
 C17A(H17A), C21A(H21A), C20A(H20A), C18A(H18A), C12A(H12A), C11B(H11B),
 C12B(H12B), C21B(H21B), C20B(H20B), C18B(H18B), C17B(H17B)
5.d Fitted hexagon refined as free rotating group:
 C17A(C16A,C21A,C20A,C19A,C18A), C16B(C21B,C20B,C19B,C18B,C17B)
5.e Idealised Me refined as rotating group:
 C24A(H24a,H24b,H24c), C23A(H23a,H23b,H23c), C23B(H23d,H23e,H23f), C24B(H24d,
 H24e,H24f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.249790(13) 0.97329(5) 0.07254(2) 0.0138(2) Uani 1 d . . 1 . . .
O6 O 0.1820(2) 0.8768(9) -0.0018(4) 0.0290(17) Uani 1 d . . 1 . . .
O5 O 0.1938(3) 1.0308(9) 0.1346(4) 0.0313(18) Uani 1 d A . 1 . . .
O1 O 0.5000 1.4214(14) 0.2500 0.052(4) Uani 1 d . . 2 S T P
O3 O 0.3165(3) 1.0249(8) 0.1813(4) 0.0268(17) Uani 1 d A . 1 . . .
O2 O 0.3002(2) 1.1840(8) 0.0961(3) 0.0262(16) Uani 1 d A . 1 . . .
O10 O 0.2495(2) 1.0749(9) -0.0374(3) 0.0247(15) Uani 1 d . . 1 . . .
H10A H 0.2450 1.0050 -0.0687 0.037 Uiso 1 d . . 1 GR . .
H10B H 0.2758 1.1174 -0.0341 0.037 Uiso 1 d . . 1 GR . .
O4 O 0.1957(2) 1.1828(8) 0.0493(3) 0.0236(15) Uani 1 d A . 1 . . .
O9 O 0.2485(2) 0.7637(8) 0.1329(3) 0.0271(14) Uani 1 d . . 1 . . .
O7 O 0.1959(2) 0.6573(9) -0.0418(4) 0.0287(17) Uani 1 d . . 1 . . .
N1B N 0.2285(5) 0.5557(14) 0.1778(7) 0.028(2) Uani 0.658(15) d A 2 1 . . .
C4 C 0.3734(3) 1.2098(11) 0.1804(5) 0.024(2) Uani 1 d A . 1 . . .
C7 C 0.3273(3) 1.1370(11) 0.1526(4) 0.0193(19) Uani 1 d . . 1 . . .
C10 C 0.1191(3) 0.7240(15) -0.0544(7) 0.044(3) Uani 1 d . . 1 . . .
C5 C 0.4052(4) 1.1595(13) 0.2397(5) 0.032(2) Uani 1 d . . 1 . . .
H5 H 0.3979 1.0803 0.2642 0.038 Uiso 1 calc A . 1 R . .
C8 C 0.1759(3) 1.1318(12) 0.0925(5) 0.024(2) Uani 1 d . . 1 . . .
C9 C 0.1695(3) 0.7547(12) -0.0311(5) 0.021(2) Uani 1 d B . 1 . . .
C3 C 0.3848(3) 1.3288(12) 0.1435(5) 0.027(2) Uani 1 d . . 1 . . .
H3 H 0.3633 1.3623 0.1030 0.032 Uiso 1 calc A . 1 R . .
C25 C 0.2406(4) 0.4090(12) 0.2090(5) 0.034(2) Uani 1 d . . 1 . . .
H25D H 0.2295 0.3993 0.2487 0.051 Uiso 0.658(15) calc A 2 1 R . .
H25E H 0.2735 0.3974 0.2234 0.051 Uiso 0.658(15) calc A 2 1 R . .
H25F H 0.2267 0.3338 0.1753 0.051 Uiso 0.658(15) calc A 2 1 R . .
H25A H 0.2231 0.4363 0.2397 0.051 Uiso 0.342(15) calc A 1 1 R . .
H25B H 0.2639 0.3385 0.2318 0.051 Uiso 0.342(15) calc A 1 1 R . .
H25C H 0.2204 0.3652 0.1674 0.051 Uiso 0.342(15) calc A 1 1 R . .
C15 C 0.0878(3) 0.7955(13) -0.0299(6) 0.030(2) Uani 1 d B . 1 . . .
H15 H 0.0978 0.8722 0.0021 0.036 Uiso 1 calc . . 1 R . .
C2 C 0.4273(3) 1.3967(14) 0.1662(7) 0.037(3) Uani 1 d A . 1 . . .
H2 H 0.4348 1.4750 0.1414 0.045 Uiso 1 calc . . 1 R . .
C1 C 0.4589(3) 1.3445(13) 0.2278(7) 0.037(3) Uani 1 d . . 1 . . .
C6 C 0.4486(4) 1.2265(13) 0.2636(6) 0.037(3) Uani 1 d A . 1 . . .
H6 H 0.4703 1.1913 0.3036 0.045 Uiso 1 calc . . 1 R . .
C14 C 0.0412(4) 0.7576(16) -0.0512(9) 0.054(4) Uani 1 d . . 1 . . .
H14A H 0.0212 0.7851 -0.0262 0.065 Uiso 0.545(9) calc B 2 1 R . .
H14 H 0.0189 0.8277 -0.0503 0.065 Uiso 0.455(9) calc B 1 1 R . .
C24A C 0.3085(10) 0.576(3) 0.190(2) 0.046(5) Uani 0.658(15) d A 2 1 . U .
H24A H 0.3111 0.4949 0.1599 0.069 Uiso 0.658(15) calc A 2 1 GR . .
H24B H 0.3145 0.5400 0.2366 0.069 Uiso 0.658(15) calc A 2 1 GR . .
H24C H 0.3305 0.6514 0.1885 0.069 Uiso 0.658(15) calc A 2 1 GR . .
C23A C 0.1802(8) 0.596(3) 0.149(2) 0.048(6) Uani 0.658(15) d A 2 1 . U .
H23A H 0.1694 0.5653 0.1009 0.072 Uiso 0.658(15) calc A 2 1 GR . .
H23B H 0.1768 0.7013 0.1517 0.072 Uiso 0.658(15) calc A 2 1 GR . .
H23C H 0.1624 0.5466 0.1745 0.072 Uiso 0.658(15) calc A 2 1 GR . .
C22B C 0.2589(7) 0.6416(19) 0.1640(8) 0.027(3) Uani 0.658(15) d A 2 1 . . .
C11A C 0.1018(7) 0.642(3) -0.1200(11) 0.036(4) Uani 0.545(9) d B 2 1 . U .
H11A H 0.1220 0.6112 -0.1440 0.043 Uiso 0.545(9) calc B 2 1 R . .
O8A O -0.0196(5) 0.625(2) -0.1435(10) 0.050(3) Uani 0.545(9) d B 2 1 . U .
C13A C 0.0257(7) 0.670(3) -0.1170(12) 0.035(4) Uani 0.545(9) d B 2 1 . U .
C17A C -0.0703(5) 0.8290(18) -0.1562(8) 0.039(4) Uani 0.502(11) d B 2 1 . U .
H17A H -0.0556 0.8756 -0.1849 0.047 Uiso 0.502(11) calc B 2 1 R . .
C16A C -0.0532(4) 0.6958(18) -0.1236(9) 0.037(4) Uani 0.502(11) d B 2 1 G U .
C21A C -0.0752(5) 0.6261(15) -0.0807(9) 0.047(5) Uani 0.502(11) d B 2 1 G U .
H21A H -0.0638 0.5370 -0.0589 0.056 Uiso 0.502(11) calc B 2 1 R . .
C20A C -0.1143(5) 0.6897(16) -0.0702(8) 0.031(4) Uani 0.502(11) d B 2 1 G U .
H20A H -0.1290 0.6431 -0.0415 0.037 Uiso 0.502(11) calc B 2 1 R . .
C19A C -0.1314(4) 0.8230(16) -0.1028(8) 0.022(3) Uani 0.502(11) d . 2 1 G U .
C18A C -0.1094(5) 0.8926(15) -0.1457(8) 0.029(4) Uani 0.502(11) d B 2 1 G U .
H18A H -0.1209 0.9818 -0.1675 0.035 Uiso 0.502(11) calc B 2 1 R . .
C12A C 0.0563(7) 0.611(3) -0.1454(13) 0.043(4) Uani 0.545(9) d B 2 1 . U .
H12A H 0.0460 0.5481 -0.1835 0.051 Uiso 0.545(9) calc B 2 1 R . .
C11B C 0.1056(9) 0.572(3) -0.0748(14) 0.036(4) Uani 0.455(9) d B 1 1 . U .
H11B H 0.1280 0.5046 -0.0785 0.043 Uiso 0.455(9) calc B 1 1 R . .
C12B C 0.0603(10) 0.524(3) -0.0891(16) 0.043(4) Uani 0.455(9) d B 1 1 . U .
H12B H 0.0513 0.4316 -0.1090 0.051 Uiso 0.455(9) calc B 1 1 R . .
C13B C 0.0289(8) 0.617(3) -0.0732(14) 0.035(4) Uani 0.455(9) d B 1 1 . U .
O8B O -0.0144(6) 0.556(3) -0.0873(12) 0.050(3) Uani 0.455(9) d B 1 1 . U .
C16B C -0.0498(4) 0.6397(18) -0.0823(9) 0.037(4) Uani 0.498(11) d B 1 1 . U .
C21B C -0.0729(5) 0.6016(16) -0.0346(8) 0.047(5) Uani 0.498(11) d B 1 1 G U .
H21B H -0.0616 0.5259 -0.0025 0.056 Uiso 0.498(11) calc B 1 1 R . .
C20B C -0.1129(5) 0.6766(17) -0.0348(8) 0.031(4) Uani 0.498(11) d B 1 1 G U .
H20B H -0.1284 0.6512 -0.0029 0.037 Uiso 0.498(11) calc B 1 1 R . .
C19B C -0.1299(4) 0.7898(17) -0.0827(8) 0.022(3) Uani 0.498(11) d . 1 1 G U .
C18B C -0.1068(5) 0.8279(17) -0.1303(7) 0.029(4) Uani 0.498(11) d B 1 1 G U .
H18B H -0.1182 0.9036 -0.1624 0.035 Uiso 0.498(11) calc B 1 1 R . .
C17B C -0.0668(5) 0.753(2) -0.1301(8) 0.039(4) Uani 0.498(11) d B 1 1 G U .
H17B H -0.0514 0.7783 -0.1621 0.047 Uiso 0.498(11) calc B 1 1 R . .
N1A N 0.2632(10) 0.547(3) 0.1900(14) 0.028(2) Uani 0.342(15) d A 1 1 . . .
C22A C 0.2337(12) 0.650(4) 0.1561(16) 0.027(3) Uani 0.342(15) d A 1 1 . . .
C23B C 0.1814(16) 0.646(7) 0.150(4) 0.048(6) Uani 0.342(15) d A 1 1 . U .
H23D H 0.1676 0.7395 0.1321 0.072 Uiso 0.342(15) calc A 1 1 GR . .
H23E H 0.1777 0.6283 0.1948 0.072 Uiso 0.342(15) calc A 1 1 GR . .
H23F H 0.1667 0.5678 0.1185 0.072 Uiso 0.342(15) calc A 1 1 GR . .
C24B C 0.3105(18) 0.612(7) 0.194(4) 0.046(5) Uani 0.342(15) d A 1 1 . U .
H24D H 0.3342 0.5582 0.2274 0.069 Uiso 0.342(15) calc A 1 1 GR . .
H24E H 0.3115 0.7147 0.2068 0.069 Uiso 0.342(15) calc A 1 1 GR . .
H24F H 0.3154 0.6038 0.1487 0.069 Uiso 0.342(15) calc A 1 1 GR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.320(7) . ?
Tb1 O5 2.448(7) . ?
Tb1 O3 2.540(7) . ?
Tb1 O2 2.394(7) . ?
Tb1 O10 2.391(6) . ?
Tb1 O4 2.453(7) . ?
Tb1 O9 2.249(7) . ?
Tb1 O7 2.257(6) 7_565 ?
Tb1 C7 2.834(9) . ?
Tb1 C8 2.789(9) . ?
O6 C9 1.251(13) . ?
O5 C8 1.251(13) . ?
O1 C1 1.379(13) . ?
O1 C1 1.379(13) 2_655 ?
O3 C7 1.254(12) . ?
O2 C7 1.260(11) . ?
O10 H10A 0.8708 . ?
O10 H10B 0.8708 . ?
O4 C8 1.280(12) . ?
O9 C22B 1.257(19) . ?
O9 C22A 1.26(4) . ?
O7 Tb1 2.257(6) 7_565 ?
O7 C9 1.250(12) . ?
N1B C25 1.460(15) . ?
N1B C23A 1.45(2) . ?
N1B C22B 1.30(2) . ?
C4 C7 1.496(12) . ?
C4 C5 1.368(14) . ?
C4 C3 1.404(15) . ?
C10 C9 1.487(13) . ?
C10 C15 1.356(14) . ?
C10 C11A 1.47(2) . ?
C10 C11B 1.45(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(15) . ?
C8 C19A 1.48(7) 5_575 ?
C8 C19B 1.52(7) 5_575 ?
C3 H3 0.9300 . ?
C3 C2 1.375(15) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N1A 1.52(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(15) . ?
C2 H2 0.9300 . ?
C2 C1 1.404(16) . ?
C1 C6 1.371(17) . ?
C6 H6 0.9300 . ?
C14 H14A 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13A 1.49(3) . ?
C14 C13B 1.35(3) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24A C22B 1.56(3) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.35(3) . ?
O8A C13A 1.38(2) . ?
O8A C16A 1.362(18) . ?
C13A C12A 1.34(3) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C17A C18A 1.3900 . ?
C16A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C19A 1.3900 . ?
C19A C8 1.483(13) 5_575 ?
C19A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C12A H12A 0.9300 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.39(4) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.38(4) . ?
C13B O8B 1.37(3) . ?
O8B C16B 1.34(2) . ?
C16B C21B 1.3900 . ?
C16B C17B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B C8 1.524(14) 5_575 ?
C19B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
N1A C22A 1.33(5) . ?
N1A C24B 1.53(3) . ?
C22A C23B 1.56(4) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O5 77.9(3) . . ?
O6 Tb1 O3 161.5(3) . . ?
O6 Tb1 O2 144.6(2) . . ?
O6 Tb1 O10 77.8(3) . . ?
O6 Tb1 O4 75.5(2) . . ?
O6 Tb1 C7 170.5(3) . . ?
O6 Tb1 C8 71.8(3) . . ?
O5 Tb1 O3 91.1(3) . . ?
O5 Tb1 O4 53.6(2) . . ?
O5 Tb1 C7 100.7(3) . . ?
O5 Tb1 C8 26.6(3) . . ?
O3 Tb1 C7 26.3(2) . . ?
O3 Tb1 C8 104.6(3) . . ?
O2 Tb1 O5 103.5(3) . . ?
O2 Tb1 O3 52.2(2) . . ?
O2 Tb1 O4 77.4(3) . . ?
O2 Tb1 C7 26.2(3) . . ?
O2 Tb1 C8 93.6(3) . . ?
O10 Tb1 O5 125.5(3) . . ?
O10 Tb1 O3 120.5(2) . . ?
O10 Tb1 O2 72.9(2) . . ?
O10 Tb1 O4 73.3(2) . . ?
O10 Tb1 C7 95.7(3) . . ?
O10 Tb1 C8 99.1(3) . . ?
O4 Tb1 O3 109.9(2) . . ?
O4 Tb1 C7 96.0(3) . . ?
O4 Tb1 C8 27.3(3) . . ?
O9 Tb1 O6 83.0(3) . . ?
O9 Tb1 O5 77.0(3) . . ?
O9 Tb1 O3 80.0(2) . . ?
O9 Tb1 O2 132.1(2) . . ?
O9 Tb1 O10 145.5(3) . . ?
O9 Tb1 O4 128.9(2) . . ?
O9 Tb1 O7 81.0(3) . 7_565 ?
O9 Tb1 C7 106.0(3) . . ?
O9 Tb1 C8 101.9(3) . . ?
O7 Tb1 O6 102.1(3) 7_565 . ?
O7 Tb1 O5 157.8(3) 7_565 . ?
O7 Tb1 O3 82.6(3) 7_565 . ?
O7 Tb1 O2 89.4(3) 7_565 . ?
O7 Tb1 O10 75.3(3) 7_565 . ?
O7 Tb1 O4 148.4(2) 7_565 . ?
O7 Tb1 C7 82.8(3) 7_565 . ?
O7 Tb1 C8 172.6(3) 7_565 . ?
C8 Tb1 C7 102.7(3) . . ?
C9 O6 Tb1 135.9(6) . . ?
C8 O5 Tb1 92.1(6) . . ?
C1 O1 C1 119.7(13) 2_655 . ?
C7 O3 Tb1 90.1(5) . . ?
C7 O2 Tb1 96.8(6) . . ?
Tb1 O10 H10A 110.4 . . ?
Tb1 O10 H10B 110.3 . . ?
H10A O10 H10B 108.4 . . ?
C8 O4 Tb1 91.1(6) . . ?
C22B O9 Tb1 163.6(10) . . ?
C22B O9 C22A 34.0(15) . . ?
C22A O9 Tb1 161.0(17) . . ?
C9 O7 Tb1 166.5(7) . 7_565 ?
C23A N1B C25 119.3(17) . . ?
C22B N1B C25 121.8(15) . . ?
C22B N1B C23A 117.8(19) . . ?
C5 C4 C7 121.3(10) . . ?
C5 C4 C3 119.4(9) . . ?
C3 C4 C7 119.2(9) . . ?
O3 C7 Tb1 63.7(5) . . ?
O3 C7 O2 119.8(8) . . ?
O3 C7 C4 121.6(9) . . ?
O2 C7 Tb1 57.0(5) . . ?
O2 C7 C4 118.4(9) . . ?
C4 C7 Tb1 165.0(7) . . ?
C15 C10 C9 124.4(10) . . ?
C15 C10 C11A 117.7(11) . . ?
C15 C10 C11B 112.4(14) . . ?
C11A C10 C9 115.8(12) . . ?
C11B C10 C9 116.1(13) . . ?
C11B C10 C11A 43.6(14) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(11) . . ?
C6 C5 H5 119.8 . . ?
O5 C8 Tb1 61.3(5) . . ?
O5 C8 O4 121.5(9) . . ?
O5 C8 C19A 110(3) . 5_575 ?
O5 C8 C19B 128(3) . 5_575 ?
O4 C8 Tb1 61.6(5) . . ?
O4 C8 C19A 129(3) . 5_575 ?
O4 C8 C19B 110(3) . 5_575 ?
C19A C8 Tb1 165(2) 5_575 . ?
C19A C8 C19B 19(5) 5_575 5_575 ?
C19B C8 Tb1 165(3) 5_575 . ?
O6 C9 C10 116.9(9) . . ?
O7 C9 O6 125.2(8) . . ?
O7 C9 C10 118.0(9) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(10) . . ?
C2 C3 H3 119.4 . . ?
N1B C25 H25D 109.5 . . ?
N1B C25 H25E 109.5 . . ?
N1B C25 H25F 109.5 . . ?
N1B C25 H25A 85.9 . . ?
N1B C25 H25B 149.0 . . ?
N1B C25 H25C 89.1 . . ?
N1B C25 N1A 39.7(12) . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25D C25 H25A 24.1 . . ?
H25D C25 H25B 86.3 . . ?
H25D C25 H25C 113.3 . . ?
H25E C25 H25F 109.5 . . ?
H25E C25 H25A 124.2 . . ?
H25E C25 H25B 39.6 . . ?
H25E C25 H25C 123.6 . . ?
H25F C25 H25A 115.0 . . ?
H25F C25 H25B 88.7 . . ?
H25F C25 H25C 21.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1A C25 H25D 125.6 . . ?
N1A C25 H25E 69.8 . . ?
N1A C25 H25F 122.2 . . ?
N1A C25 H25A 109.5 . . ?
N1A C25 H25B 109.5 . . ?
N1A C25 H25C 109.5 . . ?
C10 C15 H15 119.0 . . ?
C10 C15 C14 122.0(11) . . ?
C14 C15 H15 119.0 . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C1 118.1(11) . . ?
C1 C2 H2 120.9 . . ?
O1 C1 C2 115.6(10) . . ?
C6 C1 O1 123.1(10) . . ?
C6 C1 C2 121.3(10) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 C5 119.6(10) . . ?
C1 C6 H6 120.2 . . ?
C15 C14 H14A 122.4 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13A 115.1(12) . . ?
H14A C14 H14 38.0 . . ?
C13A C14 H14A 122.4 . . ?
C13A C14 H14 109.7 . . ?
C13B C14 C15 119.0(14) . . ?
C13B C14 H14A 105.3 . . ?
C13B C14 H14 120.5 . . ?
C13B C14 C13A 39.9(14) . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22B C24A H24A 109.5 . . ?
C22B C24A H24B 109.5 . . ?
C22B C24A H24C 109.5 . . ?
N1B C23A H23A 109.5 . . ?
N1B C23A H23B 109.5 . . ?
N1B C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O9 C22B N1B 122.6(17) . . ?
O9 C22B C24A 124.9(19) . . ?
N1B C22B C24A 112.5(18) . . ?
C10 C11A H11A 120.2 . . ?
C12A C11A C10 119.6(18) . . ?
C12A C11A H11A 120.2 . . ?
C16A O8A C13A 119.7(17) . . ?
O8A C13A C14 120.8(16) . . ?
C12A C13A C14 120.8(17) . . ?
C12A C13A O8A 117(2) . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
O8A C16A C17A 118.4(14) . . ?
O8A C16A C21A 120.8(14) . . ?
C21A C16A C17A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C16A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A C8 113.5(10) . 5_575 ?
C20A C19A C18A 120.0 . . ?
C18A C19A C8 126.2(10) . 5_575 ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A C11A 121(2) . . ?
C13A C12A H12A 119.3 . . ?
C10 C11B H11B 119.1 . . ?
C12B C11B C10 122(2) . . ?
C12B C11B H11B 119.1 . . ?
C11B C12B H12B 120.7 . . ?
C13B C12B C11B 119(3) . . ?
C13B C12B H12B 120.7 . . ?
C14 C13B C12B 120(2) . . ?
C14 C13B O8B 127(2) . . ?
O8B C13B C12B 113(2) . . ?
C16B O8B C13B 120(2) . . ?
O8B C16B C21B 119.8(15) . . ?
O8B C16B C17B 119.8(15) . . ?
C21B C16B C17B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B C8 124.3(9) . 5_575 ?
C18B C19B C8 115.4(9) . 5_575 ?
C18B C19B C20B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C25 N1A C24B 142(3) . . ?
C22A N1A C25 114(3) . . ?
C22A N1A C24B 104(3) . . ?
O9 C22A N1A 120(3) . . ?
O9 C22A C23B 117(4) . . ?
N1A C22A C23B 123(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
Tb1 O6 C9 O7 -20.8(15) . . . . ?
Tb1 O6 C9 C10 159.0(9) . . . . ?
Tb1 O5 C8 O4 -13.6(9) . . . . ?
Tb1 O5 C8 C19A 167.1(16) . . . 5_575 ?
Tb1 O5 C8 C19B 166(2) . . . 5_575 ?
Tb1 O3 C7 O2 10.7(9) . . . . ?
Tb1 O3 C7 C4 -164.0(8) . . . . ?
Tb1 O2 C7 O3 -11.4(10) . . . . ?
Tb1 O2 C7 C4 163.4(7) . . . . ?
Tb1 O4 C8 O5 13.5(9) . . . . ?
Tb1 O4 C8 C19A -167(2) . . . 5_575 ?
Tb1 O4 C8 C19B -165.8(18) . . . 5_575 ?
Tb1 O9 C22B N1B -162(2) . . . . ?
Tb1 O9 C22B C24A 17(4) . . . . ?
Tb1 O9 C22A N1A 166(3) . . . . ?
Tb1 O9 C22A C23B -20(7) . . . . ?
Tb1 O7 C9 O6 -52(3) 7_565 . . . ?
Tb1 O7 C9 C10 129(3) 7_565 . . . ?
O6 Tb1 O5 C8 -73.4(6) . . . . ?
O6 Tb1 O3 C7 -165.2(8) . . . . ?
O6 Tb1 O2 C7 174.9(5) . . . . ?
O6 Tb1 O4 C8 78.2(5) . . . . ?
O6 Tb1 O9 C22B 123(3) . . . . ?
O6 Tb1 O9 C22A -24(5) . . . . ?
O6 Tb1 C7 O3 150.7(14) . . . . ?
O6 Tb1 C7 O2 -18.2(18) . . . . ?
O6 Tb1 C7 C4 -95(3) . . . . ?
O6 Tb1 C8 O5 99.4(6) . . . . ?
O6 Tb1 C8 O4 -93.7(6) . . . . ?
O6 Tb1 C8 C19A 45(10) . . . 5_575 ?
O6 Tb1 C8 C19B -33(8) . . . 5_575 ?
O5 Tb1 O6 C9 -127.7(9) . . . . ?
O5 Tb1 O3 C7 -112.5(6) . . . . ?
O5 Tb1 O2 C7 86.9(6) . . . . ?
O5 Tb1 O4 C8 -7.3(5) . . . . ?
O5 Tb1 O9 C22B -158(3) . . . . ?
O5 Tb1 O9 C22A 55(5) . . . . ?
O5 Tb1 C7 O3 70.1(6) . . . . ?
O5 Tb1 C7 O2 -98.8(6) . . . . ?
O5 Tb1 C7 C4 -175(3) . . . . ?
O5 Tb1 C8 O4 166.9(9) . . . . ?
O5 Tb1 C8 C19A -55(10) . . . 5_575 ?
O5 Tb1 C8 C19B -133(8) . . . 5_575 ?
O1 C1 C6 C5 176.5(11) . . . . ?
O3 Tb1 O6 C9 -73.2(13) . . . . ?
O3 Tb1 O5 C8 121.6(6) . . . . ?
O3 Tb1 O2 C7 6.2(5) . . . . ?
O3 Tb1 O4 C8 -83.3(6) . . . . ?
O3 Tb1 O9 C22B -64(3) . . . . ?
O3 Tb1 O9 C22A 148(5) . . . . ?
O3 Tb1 C7 O2 -168.9(9) . . . . ?
O3 Tb1 C7 C4 115(3) . . . . ?
O3 Tb1 C8 O5 -61.7(6) . . . . ?
O3 Tb1 C8 O4 105.2(5) . . . . ?
O3 Tb1 C8 C19A -117(10) . . . 5_575 ?
O3 Tb1 C8 C19B 166(8) . . . 5_575 ?
O2 Tb1 O6 C9 136.0(9) . . . . ?
O2 Tb1 O5 C8 70.3(6) . . . . ?
O2 Tb1 O3 C7 -6.2(5) . . . . ?
O2 Tb1 O4 C8 -124.8(6) . . . . ?
O2 Tb1 O9 C22B -61(3) . . . . ?
O2 Tb1 O9 C22A 151(4) . . . . ?
O2 Tb1 C7 O3 168.9(9) . . . . ?
O2 Tb1 C7 C4 -77(3) . . . . ?
O2 Tb1 C8 O5 -113.5(6) . . . . ?
O2 Tb1 C8 O4 53.4(6) . . . . ?
O2 Tb1 C8 C19A -168(10) . . . 5_575 ?
O2 Tb1 C8 C19B 114(8) . . . 5_575 ?
O10 Tb1 O6 C9 101.5(9) . . . . ?
O10 Tb1 O5 C8 -8.1(7) . . . . ?
O10 Tb1 O3 C7 20.8(7) . . . . ?
O10 Tb1 O2 C7 -149.7(6) . . . . ?
O10 Tb1 O4 C8 159.6(6) . . . . ?
O10 Tb1 O9 C22B 66(3) . . . . ?
O10 Tb1 O9 C22A -81(5) . . . . ?
O10 Tb1 C7 O3 -162.1(6) . . . . ?
O10 Tb1 C7 O2 29.0(6) . . . . ?
O10 Tb1 C7 C4 -48(3) . . . . ?
O10 Tb1 C8 O5 173.4(6) . . . . ?
O10 Tb1 C8 O4 -19.8(6) . . . . ?
O10 Tb1 C8 C19A 118(10) . . . 5_575 ?
O10 Tb1 C8 C19B 41(8) . . . 5_575 ?
O4 Tb1 O6 C9 177.2(10) . . . . ?
O4 Tb1 O5 C8 7.5(5) . . . . ?
O4 Tb1 O3 C7 -61.2(6) . . . . ?
O4 Tb1 O2 C7 134.1(6) . . . . ?
O4 Tb1 O9 C22B -172(3) . . . . ?
O4 Tb1 O9 C22A 41(5) . . . . ?
O4 Tb1 C7 O3 124.1(6) . . . . ?
O4 Tb1 C7 O2 -44.8(6) . . . . ?
O4 Tb1 C7 C4 -121(3) . . . . ?
O4 Tb1 C8 O5 -166.9(9) . . . . ?
O4 Tb1 C8 C19A 138(10) . . . 5_575 ?
O4 Tb1 C8 C19B 60(8) . . . 5_575 ?
O9 Tb1 O6 C9 -49.6(9) . . . . ?
O9 Tb1 O5 C8 -158.9(6) . . . . ?
O9 Tb1 O3 C7 170.9(6) . . . . ?
O9 Tb1 O2 C7 2.3(7) . . . . ?
O9 Tb1 O4 C8 9.9(6) . . . . ?
O9 Tb1 C7 O3 -9.3(6) . . . . ?
O9 Tb1 C7 O2 -178.2(6) . . . . ?
O9 Tb1 C7 C4 105(3) . . . . ?
O9 Tb1 C8 O5 21.0(6) . . . . ?
O9 Tb1 C8 O4 -172.2(5) . . . . ?
O9 Tb1 C8 C19A -34(10) . . . 5_575 ?
O9 Tb1 C8 C19B -112(8) . . . 5_575 ?
O7 Tb1 O6 C9 29.6(10) 7_565 . . . ?
O7 Tb1 O5 C8 -165.6(7) 7_565 . . . ?
O7 Tb1 O3 C7 88.8(6) 7_565 . . . ?
O7 Tb1 O2 C7 -74.9(6) 7_565 . . . ?
O7 Tb1 O4 C8 167.7(6) 7_565 . . . ?
O7 Tb1 O9 C22B 20(3) 7_565 . . . ?
O7 Tb1 O9 C22A -128(5) 7_565 . . . ?
O7 Tb1 C7 O3 -87.8(6) 7_565 . . . ?
O7 Tb1 C7 O2 103.3(6) 7_565 . . . ?
O7 Tb1 C7 C4 27(3) 7_565 . . . ?
O7 Tb1 C8 O5 133(2) 7_565 . . . ?
O7 Tb1 C8 O4 -60(2) 7_565 . . . ?
O7 Tb1 C8 C19A 78(10) 7_565 . . 5_575 ?
O7 Tb1 C8 C19B 1(9) 7_565 . . 5_575 ?
N1B C25 N1A C22A -4.9(18) . . . . ?
N1B C25 N1A C24B 178(6) . . . . ?
C4 C5 C6 C1 0.8(18) . . . . ?
C4 C3 C2 C1 -0.5(17) . . . . ?
C7 Tb1 O6 C9 149.7(14) . . . . ?
C7 Tb1 O5 C8 97.0(6) . . . . ?
C7 Tb1 O4 C8 -106.2(5) . . . . ?
C7 Tb1 O9 C22B -60(3) . . . . ?
C7 Tb1 O9 C22A 152(5) . . . . ?
C7 Tb1 C8 O5 -88.6(6) . . . . ?
C7 Tb1 C8 O4 78.2(6) . . . . ?
C7 Tb1 C8 C19A -144(10) . . . 5_575 ?
C7 Tb1 C8 C19B 139(8) . . . 5_575 ?
C7 C4 C5 C6 178.1(10) . . . . ?
C7 C4 C3 C2 -178.3(10) . . . . ?
C10 C15 C14 C13A -18(2) . . . . ?
C10 C15 C14 C13B 27(3) . . . . ?
C10 C11A C12A C13A 9(4) . . . . ?
C10 C11B C12B C13B -10(4) . . . . ?
C5 C4 C7 Tb1 -109(3) . . . . ?
C5 C4 C7 O3 -2.0(15) . . . . ?
C5 C4 C7 O2 -176.7(10) . . . . ?
C5 C4 C3 C2 -0.6(16) . . . . ?
C8 Tb1 O6 C9 -154.6(10) . . . . ?
C8 Tb1 O3 C7 -89.2(6) . . . . ?
C8 Tb1 O2 C7 111.9(6) . . . . ?
C8 Tb1 O9 C22B -167(3) . . . . ?
C8 Tb1 O9 C22A 45(5) . . . . ?
C8 Tb1 C7 O3 97.2(6) . . . . ?
C8 Tb1 C7 O2 -71.7(6) . . . . ?
C8 Tb1 C7 C4 -148(3) . . . . ?
C8 C19A C18A C17A -173.1(15) 5_575 . . . ?
C8 C19B C18B C17B -174.0(13) 5_575 . . . ?
C9 C10 C15 C14 -176.9(13) . . . . ?
C9 C10 C11A C12A -179.1(19) . . . . ?
C9 C10 C11B C12B 172(2) . . . . ?
C3 C4 C7 Tb1 69(3) . . . . ?
C3 C4 C7 O3 175.7(9) . . . . ?
C3 C4 C7 O2 0.9(14) . . . . ?
C3 C4 C5 C6 0.5(16) . . . . ?
C3 C2 C1 O1 -176.8(10) . . . . ?
C3 C2 C1 C6 1.8(18) . . . . ?
C25 N1B C22B O9 174.9(12) . . . . ?
C25 N1B C22B C24A -5(2) . . . . ?
C25 N1A C22A O9 -174(2) . . . . ?
C25 N1A C22A C23B 12(5) . . . . ?
C15 C10 C9 O6 -19.5(19) . . . . ?
C15 C10 C9 O7 160.4(12) . . . . ?
C15 C10 C11A C12A -15(3) . . . . ?
C15 C10 C11B C12B 20(3) . . . . ?
C15 C14 C13A O8A 179.6(18) . . . . ?
C15 C14 C13A C12A 11(3) . . . . ?
C15 C14 C13B C12B -14(4) . . . . ?
C15 C14 C13B O8B 171(2) . . . . ?
C2 C1 C6 C5 -2.0(18) . . . . ?
C1 O1 C1 C2 -135.1(12) 2_655 . . . ?
C1 O1 C1 C6 46.4(10) 2_655 . . . ?
C14 C13A C12A C11A -7(4) . . . . ?
C14 C13B O8B C16B 3(4) . . . . ?
C23A N1B C25 N1A 174(3) . . . . ?
C23A N1B C22B O9 7(3) . . . . ?
C23A N1B C22B C24A -172(2) . . . . ?
C22B O9 C22A N1A 2.3(18) . . . . ?
C22B O9 C22A C23B 176(6) . . . . ?
C22B N1B C25 N1A 6.6(18) . . . . ?
C11A C10 C9 O6 143.5(14) . . . . ?
C11A C10 C9 O7 -36.6(19) . . . . ?
C11A C10 C15 C14 20(2) . . . . ?
C11A C10 C11B C12B -88(3) . . . . ?
O8A C13A C12A C11A -176(2) . . . . ?
O8A C16A C21A C20A -169.3(17) . . . . ?
C13A C14 C13B C12B 81(3) . . . . ?
C13A C14 C13B O8B -94(3) . . . . ?
C13A O8A C16A C17A 81(2) . . . . ?
C13A O8A C16A C21A -109(2) . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C16A O8A C13A C14 21(3) . . . . ?
C16A O8A C13A C12A -171(2) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C8 173.9(13) . . . 5_575 ?
C21A C20A C19A C18A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C18A C17A C16A O8A 169.6(16) . . . . ?
C18A C17A C16A C21A 0.0 . . . . ?
C11B C10 C9 O6 -167.7(15) . . . . ?
C11B C10 C9 O7 12(2) . . . . ?
C11B C10 C15 C14 -28(2) . . . . ?
C11B C10 C11A C12A 79(3) . . . . ?
C11B C12B C13B C14 7(4) . . . . ?
C11B C12B C13B O8B -178(3) . . . . ?
C12B C13B O8B C16B -172(2) . . . . ?
C13B C14 C13A O8A 74(3) . . . . ?
C13B C14 C13A C12A -95(3) . . . . ?
C13B O8B C16B C21B -118(2) . . . . ?
C13B O8B C16B C17B 69(3) . . . . ?
O8B C16B C21B C20B -172.3(18) . . . . ?
O8B C16B C17B C18B 172.3(18) . . . . ?
C16B C21B C20B C19B 0.0 . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C21B C20B C19B C8 173.4(15) . . . 5_575 ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C19B C18B C17B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C22A O9 C22B N1B -1(3) . . . . ?
C22A O9 C22B C24A 179(4) . . . . ?
C24B N1A C22A O9 4(4) . . . . ?
C24B N1A C22A C23B -170(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p140604f
_database_code_depnum_ccdc_archive 'CCDC 1030084'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H21 Eu O12, 3(C3 H7 N O)'
_chemical_formula_sum            'C37 H41 Eu N3 O15'
_chemical_formula_weight         919.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1EU1
_chemical_oxdiff_usercomment     5-21-6
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4805(4)
_cell_length_b                   13.8989(7)
_cell_length_c                   16.6460(9)
_cell_angle_alpha                85.350(4)
_cell_angle_beta                 76.570(4)
_cell_angle_gamma                72.158(5)
_cell_volume                     2030.70(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7360
_cell_measurement_theta_min      3.5420
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14085
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.86
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega  -76.00    3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -19.0000 -120.0000 79
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0782692000
_diffrn_orient_matrix_UB_12      0.0086708000
_diffrn_orient_matrix_UB_13      0.0180921000
_diffrn_orient_matrix_UB_21      -0.0032726000
_diffrn_orient_matrix_UB_22      -0.0362891000
_diffrn_orient_matrix_UB_23      -0.0265671000
_diffrn_orient_matrix_UB_31      0.0187295000
_diffrn_orient_matrix_UB_32      -0.0385034000
_diffrn_orient_matrix_UB_33      0.0297677000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6409
_reflns_number_total             7148
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0311P)²+1.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0828
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1A-N2 = N2-C1B
 1.45 with sigma of 0.02
 H1Bc-H1Ac
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O15 \\sim C13 \\sim N2 \\sim C1B \\sim C1A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C1B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4.a Rotating group:
 O11(H11a,H11b), O12(H12a)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C33(H33),
  C73(H73), C83(H83), C13(H13)
4.c Idealised Me refined as rotating group:
 C75(H75a,H75b,H75c), C76(H76a,H76b,H76c), C85(H85a,H85b,H85c), C86(H86a,H86b,
 H86c), C1A(H1Aa,H1Ab,H1Ac), C1B(H1Ba,H1Bb,H1Bc)
4.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Eu1 Eu 0.22137(2) 0.532932(13) 0.001684(11) 0.02247(8) Uani 1 d . . . .
O9 O 0.2650(8) 1.1527(4) 0.4961(3) 0.114(2) Uani 1 d . . . .
H9 H 0.3229 1.1764 0.5120 0.171 Uiso 1 calc . . GR .
O10 O 0.1555(5) 1.1259(3) 0.6254(2) 0.0730(12) Uani 1 d . . . .
O8 O 0.1993(6) 0.7246(3) 0.4551(2) 0.0867(16) Uani 1 d . . . .
O6 O 0.3559(3) 0.5610(2) 0.09359(18) 0.0387(7) Uani 1 d . . . .
O7 O 0.5870(3) 0.5121(2) 0.11734(16) 0.0366(7) Uani 1 d . . . .
O3 O 0.3978(3) -0.0350(2) 0.24790(17) 0.0438(9) Uani 1 d . . . .
O1 O 0.8795(3) -0.41626(19) 0.05036(16) 0.0333(7) Uani 1 d . . . .
O2 O 1.0268(3) -0.3444(2) 0.09149(18) 0.0384(7) Uani 1 d . . . .
O4 O 0.3853(3) 0.36714(19) 0.03941(16) 0.0283(6) Uani 1 d . . . .
O5 O 0.1571(3) 0.41642(19) 0.11997(16) 0.0292(6) Uani 1 d . . . .
O11 O 0.3072(3) 0.6841(2) -0.04229(19) 0.0394(7) Uani 1 d . . . .
H11A H 0.4010 0.6723 -0.0390 0.059 Uiso 1 d . . GR .
H11B H 0.2523 0.7349 -0.0104 0.059 Uiso 1 d . . GR .
O12 O 0.0926(4) 0.6289(3) -0.1011(2) 0.0386(8) Uani 1 d . . . .
H12A H 0.1591 0.6409 -0.1445 0.058 Uiso 1 d . . GR .
C1 C 0.2645(7) 0.6875(4) 0.3751(3) 0.0568(16) Uani 1 d . . . .
C2 C 0.3849(5) 0.6016(3) 0.2215(2) 0.0315(10) Uani 1 d . . . .
C3 C 0.2834(4) 0.3489(3) 0.0974(2) 0.0256(9) Uani 1 d . . . .
C4 C 0.1263(7) 0.9428(4) 0.5765(3) 0.0686(18) Uani 1 d . . . .
H4 H 0.0710 0.9671 0.6285 0.082 Uiso 1 calc . . R .
C5 C 0.2101(6) 0.9984(4) 0.5265(3) 0.0546(14) Uani 1 d . . . .
C6 C 0.2909(7) 0.9612(4) 0.4493(3) 0.0684(18) Uani 1 d . . . .
H6 H 0.3475 0.9983 0.4145 0.082 Uiso 1 calc . . R .
C7 C 0.2891(7) 0.8707(4) 0.4233(3) 0.0679(19) Uani 1 d . . . .
H7 H 0.3442 0.8464 0.3713 0.081 Uiso 1 calc . . R .
C8 C 0.2057(7) 0.8163(4) 0.4741(3) 0.0599(16) Uani 1 d . . . .
C9 C 0.7632(4) -0.2688(3) 0.1339(2) 0.0241(8) Uani 1 d . . . .
C10 C 0.2094(7) 1.0985(4) 0.5549(4) 0.0667(17) Uani 1 d . . . .
C11 C 0.1758(7) 0.7024(4) 0.3201(4) 0.0698(18) Uani 1 d . . . .
H11 H 0.0749 0.7417 0.3339 0.084 Uiso 1 calc . . R .
C12 C 0.2355(6) 0.6589(4) 0.2431(3) 0.0545(14) Uani 1 d . . . .
H12 H 0.1737 0.6684 0.2054 0.065 Uiso 1 calc . . R .
C14 C 0.4462(5) 0.5543(3) 0.1377(2) 0.0266(9) Uani 1 d . . . .
C15 C 0.4134(8) 0.6324(5) 0.3554(3) 0.0691(17) Uani 1 d . . . .
H15 H 0.4740 0.6238 0.3936 0.083 Uiso 1 calc . . R .
C16 C 0.5210(5) -0.1146(3) 0.2099(2) 0.0330(10) Uani 1 d . . . .
C17 C 0.4744(6) 0.5890(4) 0.2778(3) 0.0546(14) Uani 1 d . . . .
H17 H 0.5762 0.5514 0.2640 0.066 Uiso 1 calc . . R .
C18 C 0.1226(8) 0.8525(4) 0.5517(3) 0.074(2) Uani 1 d . . . .
H18 H 0.0652 0.8157 0.5862 0.089 Uiso 1 calc . . R .
C19 C 0.3740(5) 0.0568(3) 0.2079(2) 0.0302(10) Uani 1 d . . . .
C20 C 0.4724(5) 0.0766(3) 0.1376(3) 0.0361(11) Uani 1 d . . . .
H20 H 0.5594 0.0261 0.1142 0.043 Uiso 1 calc . . R .
C21 C 0.4405(5) 0.1711(3) 0.1028(3) 0.0326(10) Uani 1 d . . . .
H21 H 0.5068 0.1846 0.0557 0.039 Uiso 1 calc . . R .
C22 C 0.3112(4) 0.2472(3) 0.1366(2) 0.0283(9) Uani 1 d . . . .
C23 C 0.2136(5) 0.2260(3) 0.2058(3) 0.0341(10) Uani 1 d . . . .
H23 H 0.1258 0.2763 0.2285 0.041 Uiso 1 calc . . R .
C24 C 0.2442(5) 0.1312(3) 0.2420(3) 0.0372(11) Uani 1 d . . . .
H24 H 0.1778 0.1176 0.2890 0.045 Uiso 1 calc . . R .
C27 C 0.5016(5) -0.1728(3) 0.1541(3) 0.0400(11) Uani 1 d . . . .
H27 H 0.4071 -0.1600 0.1412 0.048 Uiso 1 calc . . R .
C28 C 0.6227(5) -0.2509(3) 0.1165(3) 0.0360(10) Uani 1 d . . . .
H28 H 0.6091 -0.2917 0.0791 0.043 Uiso 1 calc . . R .
C29 C 0.7809(5) -0.2092(3) 0.1919(3) 0.0359(10) Uani 1 d . . . .
H29 H 0.8754 -0.2210 0.2045 0.043 Uiso 1 calc . . R .
C30 C 0.8982(4) -0.3489(3) 0.0891(2) 0.0257(9) Uani 1 d . . . .
C33 C 0.6581(5) -0.1325(3) 0.2307(3) 0.0386(11) Uani 1 d . . . .
H33 H 0.6686 -0.0935 0.2706 0.046 Uiso 1 calc . . R .
O13 O 0.2156(5) 0.8747(3) 0.0265(4) 0.1041(19) Uani 1 d . . . .
C73 C 0.1148(8) 0.9150(6) 0.0812(5) 0.092(2) Uani 1 d . . . .
H73 H 0.0664 0.8737 0.1164 0.110 Uiso 1 calc . . R .
N74 N 0.0643(6) 1.0132(4) 0.0971(3) 0.0754(15) Uani 1 d . . . .
C75 C -0.0626(11) 1.0540(8) 0.1642(6) 0.164(5) Uani 1 d . . . .
H75A H -0.1556 1.0665 0.1459 0.246 Uiso 1 calc . . GR .
H75B H -0.0558 1.1161 0.1819 0.246 Uiso 1 calc . . GR .
H75C H -0.0609 1.0064 0.2094 0.246 Uiso 1 calc . . GR .
C76 C 0.1298(9) 1.0803(5) 0.0451(5) 0.098(2) Uani 1 d . . . .
H76A H 0.2183 1.0833 0.0623 0.147 Uiso 1 calc . . GR .
H76B H 0.0576 1.1465 0.0484 0.147 Uiso 1 calc . . GR .
H76C H 0.1582 1.0571 -0.0108 0.147 Uiso 1 calc . . GR .
O14 O 0.2400(8) 0.3351(4) 0.5381(3) 0.135(3) Uani 1 d . . . .
N84 N 0.1266(7) 0.4603(4) 0.6291(3) 0.0803(18) Uani 1 d . . . .
C85 C 0.0597(10) 0.4894(5) 0.7129(4) 0.112(3) Uani 1 d . . . .
H85A H 0.1165 0.5266 0.7312 0.168 Uiso 1 calc . . GR .
H85B H 0.0609 0.4301 0.7469 0.168 Uiso 1 calc . . GR .
H85C H -0.0432 0.5311 0.7170 0.168 Uiso 1 calc . . GR .
C86 C 0.1266(16) 0.5399(6) 0.5697(6) 0.205(7) Uani 1 d . . . .
H86A H 0.0343 0.5942 0.5846 0.308 Uiso 1 calc . . GR .
H86B H 0.1337 0.5153 0.5163 0.308 Uiso 1 calc . . GR .
H86C H 0.2119 0.5640 0.5682 0.308 Uiso 1 calc . . GR .
C83 C 0.1805(9) 0.3661(5) 0.6060(4) 0.088(2) Uani 1 d . . . .
H83 H 0.1713 0.3178 0.6473 0.105 Uiso 1 calc . . R .
H12B H 0.033(6) 0.621(4) -0.111(3) 0.049(19) Uiso 1 d . . . .
O15 O 0.2249(6) 0.6866(5) 0.7471(3) 0.127(2) Uani 1 d . . . U
N2 N 0.4508(8) 0.6977(6) 0.6810(4) 0.111(2) Uani 1 d . . D U
C13 C 0.3493(11) 0.6865(6) 0.7444(5) 0.104(3) Uani 1 d . . . U
H13 H 0.3789 0.6771 0.7946 0.125 Uiso 1 calc . . R .
C1A C 0.6161(13) 0.6592(10) 0.6758(7) 0.190(5) Uani 1 d . . D U
H1AA H 0.6347 0.6272 0.7272 0.285 Uiso 1 calc . . GR .
H1AB H 0.6590 0.7144 0.6648 0.285 Uiso 1 calc . . GR .
H1AC H 0.6620 0.6110 0.6321 0.285 Uiso 1 calc . . DGR .
C1B C 0.4461(14) 0.6703(10) 0.5986(7) 0.205(6) Uani 1 d . . D U
H1BA H 0.5271 0.6856 0.5584 0.308 Uiso 1 calc . . GR .
H1BB H 0.3505 0.7081 0.5859 0.308 Uiso 1 calc . . GR .
H1BC H 0.4575 0.5994 0.5977 0.308 Uiso 1 calc . . DGR .


_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
Eu1 O6 2.330(3) . ?
Eu1 O7 2.335(3) 2_665 ?
Eu1 O1 2.421(3) 2_655 ?
Eu1 O1 3.021(3) 1_465 ?
Eu1 O2 2.398(3) 1_465 ?
Eu1 O4 2.479(2) . ?
Eu1 O5 2.530(3) . ?
Eu1 O11 2.477(3) . ?
Eu1 O12 2.409(3) . ?
Eu1 C3 2.877(4) . ?
Eu1 C30 3.071(4) 1_465 ?
O9 H9 0.8200 . ?
O9 C10 1.299(7) . ?
O10 C10 1.207(6) . ?
O8 C1 1.398(5) . ?
O8 C8 1.360(6) . ?
O6 C14 1.229(5) . ?
O7 Eu1 2.335(3) 2_665 ?
O7 C14 1.258(5) . ?
O3 C16 1.402(4) . ?
O3 C19 1.370(5) . ?
O1 Eu1 2.421(3) 2_655 ?
O1 Eu1 3.021(3) 1_645 ?
O1 C30 1.255(5) . ?
O2 Eu1 2.398(3) 1_645 ?
O2 C30 1.249(5) . ?
O4 C3 1.268(4) . ?
O5 C3 1.271(4) . ?
O11 H11A 0.8674 . ?
O11 H11B 0.8710 . ?
O12 H12A 0.8834 . ?
O12 H12B 0.66(5) . ?
C1 C11 1.344(8) . ?
C1 C15 1.360(8) . ?
C2 C12 1.374(6) . ?
C2 C14 1.502(5) . ?
C2 C17 1.371(7) . ?
C3 C22 1.482(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(8) . ?
C4 C18 1.366(8) . ?
C5 C6 1.383(7) . ?
C5 C10 1.504(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(7) . ?
C8 C18 1.389(6) . ?
C9 C28 1.373(6) . ?
C9 C29 1.391(6) . ?
C9 C30 1.501(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C15 C17 1.390(7) . ?
C16 C27 1.357(6) . ?
C16 C33 1.367(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 C24 1.377(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(5) . ?
C22 C23 1.373(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C33 1.383(5) . ?
C30 Eu1 3.071(4) 1_645 ?
C33 H33 0.9300 . ?
O13 C73 1.186(8) . ?
C73 H73 0.9300 . ?
C73 N74 1.327(9) . ?
N74 C75 1.441(8) . ?
N74 C76 1.408(8) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
O14 C83 1.190(7) . ?
N84 C85 1.427(7) . ?
N84 C86 1.422(9) . ?
N84 C83 1.305(7) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C83 H83 0.9300 . ?
O15 C13 1.170(9) . ?
N2 C13 1.287(9) . ?
N2 C1A 1.477(11) . ?
N2 C1B 1.466(11) . ?
C13 H13 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Eu1 O7 101.31(10) . 2_665 ?
O6 Eu1 O1 120.08(9) . 1_465 ?
O6 Eu1 O1 147.41(10) . 2_655 ?
O6 Eu1 O2 78.74(10) . 1_465 ?
O6 Eu1 O4 71.82(10) . . ?
O6 Eu1 O5 78.99(10) . . ?
O6 Eu1 O11 70.09(10) . . ?
O6 Eu1 O12 137.08(12) . . ?
O6 Eu1 C3 75.54(11) . . ?
O6 Eu1 C30 99.45(11) . 1_465 ?
O7 Eu1 O1 138.01(9) 2_665 1_465 ?
O7 Eu1 O1 83.36(10) 2_665 2_655 ?
O7 Eu1 O2 152.12(10) 2_665 1_465 ?
O7 Eu1 O4 76.72(9) 2_665 . ?
O7 Eu1 O5 126.43(9) 2_665 . ?
O7 Eu1 O11 73.49(10) 2_665 . ?
O7 Eu1 O12 79.48(11) 2_665 . ?
O7 Eu1 C3 101.09(10) 2_665 . ?
O7 Eu1 C30 151.28(10) 2_665 1_465 ?
O1 Eu1 O1 66.02(9) 2_655 1_465 ?
O1 Eu1 O4 78.11(9) 2_655 . ?
O1 Eu1 O5 72.71(9) 2_655 . ?
O1 Eu1 O11 140.47(10) 2_655 . ?
O1 Eu1 C3 71.93(10) 2_655 . ?
O1 Eu1 C30 89.72(10) 2_655 1_465 ?
O1 Eu1 C30 23.75(9) 1_465 1_465 ?
O2 Eu1 O1 46.05(9) 1_465 1_465 ?
O2 Eu1 O1 111.79(10) 1_465 2_655 ?
O2 Eu1 O4 128.06(9) 1_465 . ?
O2 Eu1 O5 81.23(9) 1_465 . ?
O2 Eu1 O11 80.57(10) 1_465 . ?
O2 Eu1 O12 81.93(11) 1_465 . ?
O2 Eu1 C3 105.80(10) 1_465 . ?
O2 Eu1 C30 22.36(10) 1_465 1_465 ?
O4 Eu1 O1 120.73(8) . 1_465 ?
O4 Eu1 O5 52.10(8) . . ?
O4 Eu1 C3 26.04(9) . . ?
O4 Eu1 C30 129.06(9) . 1_465 ?
O5 Eu1 O1 72.39(8) . 1_465 ?
O5 Eu1 C3 26.18(9) . . ?
O5 Eu1 C30 76.99(9) . 1_465 ?
O11 Eu1 O1 112.43(8) . 1_465 ?
O11 Eu1 O4 124.91(9) . . ?
O11 Eu1 O5 146.55(10) . . ?
O11 Eu1 C3 143.08(11) . . ?
O11 Eu1 C30 95.46(10) . 1_465 ?
O12 Eu1 O1 75.49(11) . 2_655 ?
O12 Eu1 O1 65.91(10) . 1_465 ?
O12 Eu1 O4 146.13(11) . . ?
O12 Eu1 O5 134.99(10) . . ?
O12 Eu1 O11 69.15(11) . . ?
O12 Eu1 C3 147.08(12) . . ?
O12 Eu1 C30 71.80(11) . 1_465 ?
C3 Eu1 O1 96.07(9) . 1_465 ?
C3 Eu1 C30 103.16(10) . 1_465 ?
C10 O9 H9 109.5 . . ?
C8 O8 C1 119.4(4) . . ?
C14 O6 Eu1 165.8(3) . . ?
C14 O7 Eu1 139.5(3) . 2_665 ?
C19 O3 C16 117.0(3) . . ?
Eu1 O1 Eu1 113.98(9) 2_655 1_645 ?
C30 O1 Eu1 165.2(3) . 2_655 ?
C30 O1 Eu1 80.4(2) . 1_645 ?
C30 O2 Eu1 110.8(2) . 1_645 ?
C3 O4 Eu1 94.8(2) . . ?
C3 O5 Eu1 92.3(2) . . ?
Eu1 O11 H11A 110.3 . . ?
Eu1 O11 H11B 110.3 . . ?
H11A O11 H11B 107.9 . . ?
Eu1 O12 H12A 110.3 . . ?
Eu1 O12 H12B 124(5) . . ?
H12A O12 H12B 113.2 . . ?
C11 C1 O8 118.9(6) . . ?
C11 C1 C15 121.1(5) . . ?
C15 C1 O8 119.9(6) . . ?
C12 C2 C14 119.7(4) . . ?
C17 C2 C12 118.7(4) . . ?
C17 C2 C14 121.6(4) . . ?
O4 C3 Eu1 59.14(18) . . ?
O4 C3 O5 120.2(3) . . ?
O4 C3 C22 119.3(3) . . ?
O5 C3 Eu1 61.47(19) . . ?
O5 C3 C22 120.5(3) . . ?
C22 C3 Eu1 171.6(3) . . ?
C5 C4 H4 119.3 . . ?
C18 C4 H4 119.3 . . ?
C18 C4 C5 121.4(5) . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C10 120.2(5) . . ?
C6 C5 C10 121.4(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
O8 C8 C7 124.2(4) . . ?
O8 C8 C18 115.4(5) . . ?
C7 C8 C18 120.4(5) . . ?
C28 C9 C29 119.2(3) . . ?
C28 C9 C30 120.9(4) . . ?
C29 C9 C30 119.9(4) . . ?
O9 C10 C5 113.6(5) . . ?
O10 C10 O9 124.5(6) . . ?
O10 C10 C5 121.9(6) . . ?
C1 C11 H11 120.2 . . ?
C1 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C2 C12 C11 120.9(5) . . ?
C2 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O6 C14 O7 124.9(4) . . ?
O6 C14 C2 117.8(4) . . ?
O7 C14 C2 117.3(4) . . ?
C1 C15 H15 120.2 . . ?
C1 C15 C17 119.6(6) . . ?
C17 C15 H15 120.2 . . ?
C27 C16 O3 119.6(4) . . ?
C27 C16 C33 121.4(4) . . ?
C33 C16 O3 119.0(4) . . ?
C2 C17 C15 120.2(5) . . ?
C2 C17 H17 119.9 . . ?
C15 C17 H17 119.9 . . ?
C4 C18 C8 119.1(5) . . ?
C4 C18 H18 120.4 . . ?
C8 C18 H18 120.4 . . ?
O3 C19 C20 123.5(3) . . ?
O3 C19 C24 116.1(3) . . ?
C24 C19 C20 120.3(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C3 119.0(3) . . ?
C23 C22 C3 122.1(3) . . ?
C23 C22 C21 118.9(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.4(4) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C16 C27 H27 120.1 . . ?
C16 C27 C28 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C9 C28 C27 120.4(4) . . ?
C9 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C9 C29 H29 120.0 . . ?
C33 C29 C9 120.0(4) . . ?
C33 C29 H29 120.0 . . ?
O1 C30 Eu1 75.9(2) . 1_645 ?
O1 C30 C9 120.1(4) . . ?
O2 C30 Eu1 46.89(18) . 1_645 ?
O2 C30 O1 122.6(3) . . ?
O2 C30 C9 117.4(3) . . ?
C9 C30 Eu1 163.2(3) . 1_645 ?
C16 C33 C29 119.2(4) . . ?
C16 C33 H33 120.4 . . ?
C29 C33 H33 120.4 . . ?
O13 C73 H73 116.8 . . ?
O13 C73 N74 126.4(7) . . ?
N74 C73 H73 116.8 . . ?
C73 N74 C75 121.4(7) . . ?
C73 N74 C76 119.8(6) . . ?
C76 N74 C75 118.6(7) . . ?
N74 C75 H75A 109.5 . . ?
N74 C75 H75B 109.5 . . ?
N74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N74 C76 H76A 109.5 . . ?
N74 C76 H76B 109.5 . . ?
N74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C86 N84 C85 116.6(6) . . ?
C83 N84 C85 122.8(6) . . ?
C83 N84 C86 120.6(6) . . ?
N84 C85 H85A 109.5 . . ?
N84 C85 H85B 109.5 . . ?
N84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N84 C86 H86A 109.5 . . ?
N84 C86 H86B 109.5 . . ?
N84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O14 C83 N84 127.3(7) . . ?
O14 C83 H83 116.4 . . ?
N84 C83 H83 116.4 . . ?
C13 N2 C1A 124.4(9) . . ?
C13 N2 C1B 120.2(9) . . ?
C1B N2 C1A 99.6(8) . . ?
O15 C13 N2 128.6(9) . . ?
O15 C13 H13 115.7 . . ?
N2 C13 H13 115.7 . . ?
N2 C1A H1AA 109.5 . . ?
N2 C1A H1AB 109.5 . . ?
N2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N2 C1B H1BA 109.5 . . ?
N2 C1B H1BB 109.5 . . ?
N2 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O6 C14 O7 40.4(14) . . . . ?
Eu1 O6 C14 C2 -140.8(10) . . . . ?
Eu1 O7 C14 O6 22.4(7) 2_665 . . . ?
Eu1 O7 C14 C2 -156.3(3) 2_665 . . . ?
Eu1 O1 C30 Eu1 166.3(10) 2_655 . . 1_645 ?
Eu1 O1 C30 O2 161.5(8) 2_655 . . . ?
Eu1 O1 C30 O2 -4.8(4) 1_645 . . . ?
Eu1 O1 C30 C9 174.4(3) 1_645 . . . ?
Eu1 O1 C30 C9 -19.3(12) 2_655 . . . ?
Eu1 O2 C30 O1 6.4(5) 1_645 . . . ?
Eu1 O2 C30 C9 -172.8(2) 1_645 . . . ?
Eu1 O4 C3 O5 -7.6(4) . . . . ?
Eu1 O4 C3 C22 170.4(3) . . . . ?
Eu1 O5 C3 O4 7.4(4) . . . . ?
Eu1 O5 C3 C22 -170.6(3) . . . . ?
Eu1 C3 C22 C21 70(2) . . . . ?
Eu1 C3 C22 C23 -110.8(18) . . . . ?
O8 C1 C11 C12 -174.5(5) . . . . ?
O8 C1 C15 C17 174.9(5) . . . . ?
O8 C8 C18 C4 178.2(6) . . . . ?
O6 Eu1 O4 C3 94.2(2) . . . . ?
O6 Eu1 O5 C3 -79.6(2) . . . . ?
O6 Eu1 C3 O4 -78.1(2) . . . . ?
O6 Eu1 C3 O5 94.4(2) . . . . ?
O6 Eu1 C3 C22 -159.9(19) . . . . ?
O7 Eu1 O6 C14 -56.3(12) 2_665 . . . ?
O7 Eu1 O4 C3 -159.0(2) 2_665 . . . ?
O7 Eu1 O5 C3 16.4(3) 2_665 . . . ?
O7 Eu1 C3 O4 20.9(2) 2_665 . . . ?
O7 Eu1 C3 O5 -166.6(2) 2_665 . . . ?
O7 Eu1 C3 C22 -61.0(19) 2_665 . . . ?
O3 C16 C27 C28 179.9(4) . . . . ?
O3 C16 C33 C29 -178.4(4) . . . . ?
O3 C19 C20 C21 -178.8(4) . . . . ?
O3 C19 C24 C23 179.2(4) . . . . ?
O1 Eu1 O6 C14 131.1(11) 1_465 . . . ?
O1 Eu1 O6 C14 39.1(12) 2_655 . . . ?
O1 Eu1 O4 C3 -73.1(2) 2_655 . . . ?
O1 Eu1 O4 C3 -20.5(3) 1_465 . . . ?
O1 Eu1 O5 C3 84.1(2) 2_655 . . . ?
O1 Eu1 O5 C3 153.7(2) 1_465 . . . ?
O1 Eu1 C3 O4 162.3(2) 1_465 . . . ?
O1 Eu1 C3 O4 100.0(2) 2_655 . . . ?
O1 Eu1 C3 O5 -25.1(2) 1_465 . . . ?
O1 Eu1 C3 O5 -87.4(2) 2_655 . . . ?
O1 Eu1 C3 C22 18.2(19) 2_655 . . . ?
O1 Eu1 C3 C22 80.5(19) 1_465 . . . ?
O2 Eu1 O6 C14 152.1(12) 1_465 . . . ?
O2 Eu1 O4 C3 35.4(3) 1_465 . . . ?
O2 Eu1 O5 C3 -159.7(2) 1_465 . . . ?
O2 Eu1 C3 O4 -151.7(2) 1_465 . . . ?
O2 Eu1 C3 O5 20.8(2) 1_465 . . . ?
O2 Eu1 C3 C22 126.5(19) 1_465 . . . ?
O4 Eu1 O6 C14 15.5(11) . . . . ?
O4 Eu1 O5 C3 -4.1(2) . . . . ?
O4 Eu1 C3 O5 172.5(4) . . . . ?
O4 Eu1 C3 C22 -81.8(19) . . . . ?
O4 C3 C22 C21 -7.2(6) . . . . ?
O4 C3 C22 C23 172.1(4) . . . . ?
O5 Eu1 O6 C14 69.0(11) . . . . ?
O5 Eu1 O4 C3 4.2(2) . . . . ?
O5 Eu1 C3 O4 -172.5(4) . . . . ?
O5 Eu1 C3 C22 105.6(19) . . . . ?
O5 C3 C22 C21 170.8(4) . . . . ?
O5 C3 C22 C23 -9.8(6) . . . . ?
O11 Eu1 O6 C14 -123.9(12) . . . . ?
O11 Eu1 O4 C3 142.4(2) . . . . ?
O11 Eu1 O5 C3 -102.0(3) . . . . ?
O11 Eu1 C3 O4 -56.4(3) . . . . ?
O11 Eu1 C3 O5 116.2(2) . . . . ?
O11 Eu1 C3 C22 -138.2(18) . . . . ?
O12 Eu1 O6 C14 -142.9(11) . . . . ?
O12 Eu1 O4 C3 -112.5(3) . . . . ?
O12 Eu1 O5 C3 131.1(2) . . . . ?
O12 Eu1 C3 O4 108.6(3) . . . . ?
O12 Eu1 C3 O5 -78.9(3) . . . . ?
O12 Eu1 C3 C22 27(2) . . . . ?
C1 O8 C8 C7 -8.8(10) . . . . ?
C1 O8 C8 C18 172.6(6) . . . . ?
C1 C11 C12 C2 -0.8(9) . . . . ?
C1 C15 C17 C2 -0.1(9) . . . . ?
C3 Eu1 O6 C14 42.4(11) . . . . ?
C3 C22 C23 C24 -178.5(4) . . . . ?
C4 C5 C6 C7 -0.6(10) . . . . ?
C4 C5 C10 O9 -165.8(6) . . . . ?
C4 C5 C10 O10 11.2(10) . . . . ?
C5 C4 C18 C8 0.1(11) . . . . ?
C5 C6 C7 C8 0.2(11) . . . . ?
C6 C5 C10 O9 12.5(9) . . . . ?
C6 C5 C10 O10 -170.5(6) . . . . ?
C6 C7 C8 O8 -178.3(6) . . . . ?
C6 C7 C8 C18 0.3(11) . . . . ?
C7 C8 C18 C4 -0.5(10) . . . . ?
C8 O8 C1 C11 -95.4(8) . . . . ?
C8 O8 C1 C15 88.3(7) . . . . ?
C9 C29 C33 C16 -1.7(7) . . . . ?
C10 C5 C6 C7 -178.9(6) . . . . ?
C11 C1 C15 C17 -1.3(9) . . . . ?
C12 C2 C14 O6 -6.5(6) . . . . ?
C12 C2 C14 O7 172.3(4) . . . . ?
C12 C2 C17 C15 1.0(8) . . . . ?
C14 C2 C12 C11 179.3(5) . . . . ?
C14 C2 C17 C15 -178.9(5) . . . . ?
C15 C1 C11 C12 1.8(9) . . . . ?
C16 O3 C19 C20 -6.5(7) . . . . ?
C16 O3 C19 C24 173.9(4) . . . . ?
C16 C27 C28 C9 -1.3(7) . . . . ?
C17 C2 C12 C11 -0.5(8) . . . . ?
C17 C2 C14 O6 173.3(4) . . . . ?
C17 C2 C14 O7 -7.8(6) . . . . ?
C18 C4 C5 C6 0.4(10) . . . . ?
C18 C4 C5 C10 178.8(6) . . . . ?
C19 O3 C16 C27 -87.9(5) . . . . ?
C19 O3 C16 C33 92.9(5) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
C20 C21 C22 C3 178.8(4) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C19 -0.3(7) . . . . ?
C24 C19 C20 C21 0.8(7) . . . . ?
C27 C16 C33 C29 2.4(7) . . . . ?
C28 C9 C29 C33 -0.5(6) . . . . ?
C28 C9 C30 Eu1 143.4(8) . . . 1_645 ?
C28 C9 C30 O1 -17.3(6) . . . . ?
C28 C9 C30 O2 161.9(4) . . . . ?
C29 C9 C28 C27 2.0(6) . . . . ?
C29 C9 C30 Eu1 -34.3(11) . . . 1_645 ?
C29 C9 C30 O1 165.0(4) . . . . ?
C29 C9 C30 O2 -15.8(5) . . . . ?
C30 Eu1 O6 C14 143.7(11) 1_465 . . . ?
C30 Eu1 O4 C3 6.7(3) 1_465 . . . ?
C30 Eu1 O5 C3 177.9(2) 1_465 . . . ?
C30 Eu1 C3 O4 -174.6(2) 1_465 . . . ?
C30 Eu1 C3 O5 -2.1(2) 1_465 . . . ?
C30 Eu1 C3 C22 103.5(19) 1_465 . . . ?
C30 C9 C28 C27 -175.7(4) . . . . ?
C30 C9 C29 C33 177.3(4) . . . . ?
C33 C16 C27 C28 -0.9(7) . . . . ?
O13 C73 N74 C75 178.0(8) . . . . ?
O13 C73 N74 C76 1.6(12) . . . . ?
C85 N84 C83 O14 -178.7(9) . . . . ?
C86 N84 C83 O14 3.9(15) . . . . ?
C1A N2 C13 O15 -155.4(11) . . . . ?
C1B N2 C13 O15 -26.2(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p140616b
_database_code_depnum_ccdc_archive 'CCDC 1030085'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H21 O12 Tb, 3(C3 H7 N O)'
_chemical_formula_sum            'C37 H42 N3 O15 Tb'
_chemical_formula_weight         927.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1TB1
_chemical_oxdiff_usercomment     5-27-2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.3955(5)
_cell_length_b                   13.8663(6)
_cell_length_c                   16.5559(10)
_cell_angle_alpha                85.363(4)
_cell_angle_beta                 76.965(5)
_cell_angle_gamma                72.239(5)
_cell_volume                     2001.02(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    130.30(14)
_cell_measurement_theta_max      28.6390
_cell_measurement_theta_min      3.1420
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14824
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      130.30(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -37.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -88.00  -54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega  -84.00   11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000  -90.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0032751000
_diffrn_orient_matrix_UB_12      0.0499273000
_diffrn_orient_matrix_UB_13      -0.0109033000
_diffrn_orient_matrix_UB_21      0.0027230000
_diffrn_orient_matrix_UB_22      0.0079098000
_diffrn_orient_matrix_UB_23      0.0413505000
_diffrn_orient_matrix_UB_31      0.0809969000
_diffrn_orient_matrix_UB_32      -0.0181729000
_diffrn_orient_matrix_UB_33      -0.0102695000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6477
_reflns_number_total             7050
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0726
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O40(H40a), O41(H41a,H41b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C9(H9), C26(H26), C27(H27), C18(H18), C23(H23), C21(H21),
 C10(H10), C13(H13), C24(H24), C37(H37), C7(H7), C31(H31), C6(H6), C12(H12),
 C3(H3), C34(H34), C4(H4)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C29(H29a,H29b,
 H29c), C32(H32a,H32b,H32c), C30(H30a,H30b,H30c)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Tb1 Tb 0.222121(17) 0.535646(11) 0.500700(9) 0.00922(6) Uani 1 d . . .
O9 O -0.8404(3) 1.42150(16) 0.61873(14) 0.0128(5) Uani 1 d . . .
O4 O 0.5904(3) 0.50795(17) 0.61946(14) 0.0158(5) Uani 1 d . . .
O5 O 0.3575(3) 0.56456(17) 0.59191(14) 0.0155(5) Uani 1 d . . .
O40 O 0.3026(3) 0.68778(17) 0.45753(15) 0.0150(5) Uani 1 d . . .
H40A H 0.2509 0.7368 0.4918 0.022 Uiso 1 d . . GR
O6 O 0.0269(3) 0.65560(17) 0.59009(14) 0.0159(5) Uani 1 d . . .
O10 O -0.6116(2) 1.37061(16) 0.53843(14) 0.0113(5) Uani 1 d . . .
O41 O 0.0859(3) 0.63002(17) 0.40013(14) 0.0150(5) Uani 1 d . . .
H41A H 0.1497 0.6406 0.3566 0.022 Uiso 1 d . . GR
H41B H 0.0272 0.6875 0.4201 0.022 Uiso 1 d . . GR
O8 O -0.6084(3) 0.96571(17) 0.74800(14) 0.0197(6) Uani 1 d . . .
O7 O -0.1240(3) 0.58231(16) 0.55047(14) 0.0152(5) Uani 1 d . . .
O3 O 0.2026(4) 0.7233(2) 0.95878(16) 0.0342(8) Uani 1 d . . .
O1 O 0.1626(3) 1.1338(2) 1.12186(16) 0.0304(7) Uani 1 d . . .
O11 O 0.7740(3) 0.3190(2) 0.75338(18) 0.0440(9) Uani 1 d . . .
O2 O 0.2641(4) 1.1595(2) 0.98890(18) 0.0487(9) Uani 1 d . . .
H2 H 0.2586 1.2146 1.0062 0.073 Uiso 1 calc . . GR
O12 O 0.2110(3) 0.8788(2) 0.52789(19) 0.0349(7) Uani 1 d . . .
O13 O 0.2282(4) 0.3451(2) 0.02975(18) 0.0443(9) Uani 1 d . . .
N2 N 0.0540(4) 1.0208(3) 0.5952(2) 0.0285(8) Uani 1 d . . .
N3 N 0.1188(4) 0.4644(2) 0.1296(2) 0.0270(8) Uani 1 d . . .
C24 C -0.7898(4) 1.2299(3) 0.7050(2) 0.0147(8) Uani 1 d . . .
H24 H -0.8782 1.2807 0.7269 0.018 Uiso 1 calc . . R
N1 N 0.5316(4) 0.3349(3) 0.8232(2) 0.0442(10) Uani 1 d . . .
C15 C 0.4494(4) 0.5537(2) 0.6386(2) 0.0122(7) Uani 1 d . . .
C27 C -0.5288(4) 1.0779(3) 0.6377(2) 0.0139(8) Uani 1 d . . .
H27 H -0.4416 1.0269 0.6148 0.017 Uiso 1 calc . . R
C13 C 0.4204(5) 0.6307(3) 0.8585(2) 0.0262(9) Uani 1 d . . .
H13 H 0.4822 0.6220 0.8968 0.031 Uiso 1 calc . . R
C16 C -0.1038(4) 0.6507(2) 0.5890(2) 0.0133(8) Uani 1 d . . .
C21 C -0.3821(4) 0.7491(3) 0.6155(2) 0.0157(8) Uani 1 d . . .
H21 H -0.3953 0.7084 0.5775 0.019 Uiso 1 calc . . R
C33 C 0.1281(5) 1.0887(3) 0.5428(3) 0.0332(10) Uani 1 d . . .
H33A H 0.0532 1.1521 0.5364 0.050 Uiso 1 calc . . GR
H33B H 0.1757 1.0588 0.4894 0.050 Uiso 1 calc . . GR
H33C H 0.2042 1.0998 0.5680 0.050 Uiso 1 calc . . GR
C28 C -0.7145(4) 1.3532(3) 0.5960(2) 0.0132(8) Uani 1 d . . .
C25 C -0.6880(4) 1.2505(2) 0.6358(2) 0.0122(7) Uani 1 d . . .
C22 C -0.6296(4) 1.0584(2) 0.7077(2) 0.0139(8) Uani 1 d . . .
C19 C -0.4838(4) 0.8862(2) 0.7103(2) 0.0154(8) Uani 1 d . . .
C12 C -0.2398(4) 0.7312(2) 0.6343(2) 0.0107(7) Uani 1 d . . .
C11 C 0.3871(4) 0.6004(2) 0.7231(2) 0.0136(8) Uani 1 d . . .
C20 C -0.5058(4) 0.8279(3) 0.6535(2) 0.0185(8) Uani 1 d . . .
H20 H -0.6013 0.8408 0.6407 0.022 Uiso 1 calc . . R
C23 C -0.7611(4) 1.1344(3) 0.7419(2) 0.0170(8) Uani 1 d . . .
H23 H -0.8286 1.1213 0.7889 0.020 Uiso 1 calc . . R
C35 C 0.0565(5) 0.4871(3) 0.2160(3) 0.0415(12) Uani 1 d . . .
H35A H 0.1068 0.5297 0.2339 0.062 Uiso 1 calc . . GR
H35B H 0.0721 0.4253 0.2480 0.062 Uiso 1 calc . . GR
H35C H -0.0511 0.5214 0.2239 0.062 Uiso 1 calc . . GR
C18 C -0.3448(4) 0.8678(3) 0.7323(2) 0.0173(8) Uani 1 d . . .
H18 H -0.3339 0.9067 0.7724 0.021 Uiso 1 calc . . R
C26 C -0.5591(4) 1.1730(2) 0.6024(2) 0.0138(8) Uani 1 d . . .
H26 H -0.4918 1.1859 0.5552 0.017 Uiso 1 calc . . R
C36 C 0.1021(7) 0.5494(3) 0.0717(3) 0.0540(15) Uani 1 d . . .
H36A H -0.0022 0.5741 0.0657 0.081 Uiso 1 calc . . GR
H36B H 0.1678 0.5279 0.0189 0.081 Uiso 1 calc . . GR
H36C H 0.1298 0.6024 0.0924 0.081 Uiso 1 calc . . GR
C29 C 0.3702(6) 0.3562(5) 0.8205(3) 0.0643(17) Uani 1 d . . .
H29A H 0.3378 0.2972 0.8384 0.096 Uiso 1 calc . . GR
H29B H 0.3572 0.3739 0.7648 0.096 Uiso 1 calc . . GR
H29C H 0.3097 0.4116 0.8565 0.096 Uiso 1 calc . . GR
C14 C 0.2672(5) 0.6860(3) 0.8784(2) 0.0239(9) Uani 1 d . . .
C1 C 0.4798(4) 0.5885(3) 0.7804(2) 0.0207(9) Uani 1 d . . .
H12 H 0.5827 0.5519 0.7660 0.025 Uiso 1 calc . . R
C9 C 0.1749(4) 0.7000(3) 0.8229(2) 0.0277(10) Uani 1 d . . .
H9 H 0.0728 0.7382 0.8372 0.033 Uiso 1 calc . . R
C2 C 0.2101(5) 1.1049(3) 1.0510(3) 0.0276(10) Uani 1 d . . .
C32 C -0.0790(5) 1.0678(4) 0.6600(3) 0.0483(14) Uani 1 d . . .
H32A H -0.0528 1.1118 0.6923 0.072 Uiso 1 calc . . GR
H32B H -0.1094 1.0160 0.6953 0.072 Uiso 1 calc . . GR
H32C H -0.1618 1.1063 0.6349 0.072 Uiso 1 calc . . GR
C30 C 0.5565(6) 0.3470(5) 0.9044(3) 0.0592(16) Uani 1 d . . .
H30A H 0.4933 0.4121 0.9257 0.089 Uiso 1 calc . . GR
H30B H 0.6621 0.3423 0.9002 0.089 Uiso 1 calc . . GR
H30C H 0.5309 0.2948 0.9411 0.089 Uiso 1 calc . . GR
C3 C 0.2121(5) 1.0035(3) 1.0241(2) 0.0255(9) Uani 1 d . . .
C17 C -0.2215(4) 0.7904(2) 0.6935(2) 0.0156(8) Uani 1 d . . .
H17 H -0.1265 0.7778 0.7069 0.019 Uiso 1 calc . . R
C37 C 0.1787(5) 0.3697(3) 0.1027(3) 0.0304(10) Uani 1 d . . .
H37 H 0.1833 0.3179 0.1423 0.037 Uiso 1 calc . . R
C4 C 0.2877(5) 0.9662(3) 0.9460(2) 0.0307(10) Uani 1 d . . .
H3 H 0.3403 1.0042 0.9091 0.037 Uiso 1 calc . . R
C5 C 0.2077(5) 0.8180(3) 0.9761(2) 0.0250(9) Uani 1 d . . .
C31 C 0.6422(5) 0.3245(3) 0.7562(3) 0.0357(11) Uani 1 d . . .
H31 H 0.6157 0.3209 0.7059 0.043 Uiso 1 calc . . R
C6 C 0.2865(5) 0.8734(3) 0.9217(2) 0.0311(11) Uani 1 d . . .
H4 H 0.3384 0.8488 0.8692 0.037 Uiso 1 calc . . R
C10 C 0.2340(4) 0.6568(3) 0.7449(2) 0.0239(9) Uani 1 d . . .
H10 H 0.1710 0.6657 0.7071 0.029 Uiso 1 calc . . R
C7 C 0.1328(5) 0.9468(3) 1.0777(2) 0.0335(11) Uani 1 d . . .
H7 H 0.0806 0.9714 1.1302 0.040 Uiso 1 calc . . R
C34 C 0.1026(5) 0.9222(3) 0.5822(3) 0.0300(10) Uani 1 d . . .
H34 H 0.0505 0.8824 0.6172 0.036 Uiso 1 calc . . R
C8 C 0.1300(5) 0.8546(3) 1.0545(2) 0.0346(11) Uani 1 d . . .
H6 H 0.0763 0.8170 1.0911 0.042 Uiso 1 calc . . R
H40B H 0.391(4) 0.672(3) 0.459(2) 0.020(11) Uiso 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
Tb1 O9 2.494(2) 1_645 ?
Tb1 O4 2.322(2) 2_666 ?
Tb1 O5 2.310(2) . ?
Tb1 O40 2.453(2) . ?
Tb1 O6 2.374(2) . ?
Tb1 O10 2.469(2) 1_645 ?
Tb1 O41 2.389(2) . ?
Tb1 O7 2.396(2) 2_566 ?
Tb1 C28 2.847(3) 1_645 ?
O9 Tb1 2.494(2) 1_465 ?
O9 C28 1.269(4) . ?
O4 Tb1 2.322(2) 2_666 ?
O4 C15 1.260(4) . ?
O5 C15 1.253(4) . ?
O6 C16 1.254(4) . ?
O10 Tb1 2.469(2) 1_465 ?
O10 C28 1.261(4) . ?
O8 C22 1.380(4) . ?
O8 C19 1.404(4) . ?
O7 Tb1 2.396(2) 2_566 ?
O7 C16 1.267(4) . ?
O3 C14 1.401(4) . ?
O3 C5 1.384(5) . ?
O1 C2 1.211(4) . ?
O11 C31 1.208(5) . ?
O2 C2 1.327(5) . ?
O12 C34 1.229(5) . ?
O13 C37 1.227(5) . ?
N2 C33 1.455(5) . ?
N2 C32 1.465(5) . ?
N2 C34 1.322(5) . ?
N3 C35 1.439(5) . ?
N3 C36 1.450(5) . ?
N3 C37 1.332(5) . ?
C24 C25 1.390(5) . ?
C24 C23 1.387(5) . ?
N1 C29 1.465(6) . ?
N1 C30 1.445(6) . ?
N1 C31 1.322(5) . ?
C15 C11 1.505(4) . ?
C27 C22 1.387(5) . ?
C27 C26 1.373(5) . ?
C13 C14 1.387(5) . ?
C13 C1 1.387(5) . ?
C16 C12 1.507(4) . ?
C21 C12 1.384(5) . ?
C21 C20 1.395(4) . ?
C28 Tb1 2.847(3) 1_465 ?
C28 C25 1.493(5) . ?
C25 C26 1.388(4) . ?
C22 C23 1.395(4) . ?
C19 C20 1.376(5) . ?
C19 C18 1.378(5) . ?
C12 C17 1.399(5) . ?
C11 C1 1.395(5) . ?
C11 C10 1.392(5) . ?
C18 C17 1.388(5) . ?
C14 C9 1.365(6) . ?
C9 C10 1.390(5) . ?
C2 C3 1.503(5) . ?
C3 C4 1.384(5) . ?
C3 C7 1.380(6) . ?
C4 C6 1.382(6) . ?
C5 C6 1.372(6) . ?
C5 C8 1.389(5) . ?
C7 C8 1.374(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
O9 Tb1 C28 26.46(8) 1_645 1_645 ?
O4 Tb1 O9 127.31(7) 2_666 1_645 ?
O4 Tb1 O40 74.26(8) 2_666 . ?
O4 Tb1 O6 152.27(8) 2_666 . ?
O4 Tb1 O10 77.31(8) 2_666 1_645 ?
O4 Tb1 O41 79.71(8) 2_666 . ?
O4 Tb1 O7 82.53(8) 2_666 2_566 ?
O4 Tb1 C28 101.71(9) 2_666 1_645 ?
O5 Tb1 O9 78.85(8) . 1_645 ?
O5 Tb1 O4 102.22(8) . 2_666 ?
O5 Tb1 O40 70.13(8) . . ?
O5 Tb1 O6 79.05(8) . . ?
O5 Tb1 O10 71.93(8) . 1_645 ?
O5 Tb1 O41 137.57(8) . . ?
O5 Tb1 O7 146.98(8) . 2_566 ?
O5 Tb1 C28 75.77(9) . 1_645 ?
O40 Tb1 O9 145.98(8) . 1_645 ?
O40 Tb1 O10 125.55(8) . 1_645 ?
O40 Tb1 C28 143.66(9) . 1_645 ?
O6 Tb1 O9 80.34(8) . 1_645 ?
O6 Tb1 O40 80.39(8) . . ?
O6 Tb1 O10 127.92(8) . 1_645 ?
O6 Tb1 O41 81.15(8) . . ?
O6 Tb1 O7 111.70(8) . 2_566 ?
O6 Tb1 C28 105.37(9) . 1_645 ?
O10 Tb1 O9 52.54(7) 1_645 1_645 ?
O10 Tb1 C28 26.24(8) 1_645 1_645 ?
O41 Tb1 O9 133.66(8) . 1_645 ?
O41 Tb1 O40 69.79(8) . . ?
O41 Tb1 O10 146.33(8) . 1_645 ?
O41 Tb1 O7 75.41(8) . 2_566 ?
O41 Tb1 C28 146.12(9) . 1_645 ?
O7 Tb1 O9 72.77(8) 2_566 1_645 ?
O7 Tb1 O40 140.86(8) 2_566 . ?
O7 Tb1 O10 77.48(8) 2_566 1_645 ?
O7 Tb1 C28 71.29(9) 2_566 1_645 ?
C28 O9 Tb1 92.5(2) . 1_465 ?
C15 O4 Tb1 137.6(2) . 2_666 ?
C15 O5 Tb1 163.6(2) . . ?
C16 O6 Tb1 112.0(2) . . ?
C28 O10 Tb1 93.83(19) . 1_465 ?
C22 O8 C19 116.5(3) . . ?
C16 O7 Tb1 166.1(2) . 2_566 ?
C5 O3 C14 118.5(3) . . ?
C33 N2 C32 116.8(3) . . ?
C34 N2 C33 120.8(3) . . ?
C34 N2 C32 122.4(4) . . ?
C35 N3 C36 117.0(3) . . ?
C37 N3 C35 122.0(4) . . ?
C37 N3 C36 120.9(4) . . ?
C23 C24 C25 120.7(3) . . ?
C30 N1 C29 113.8(4) . . ?
C31 N1 C29 123.3(4) . . ?
C31 N1 C30 121.7(4) . . ?
O4 C15 C11 117.7(3) . . ?
O5 C15 O4 124.8(3) . . ?
O5 C15 C11 117.5(3) . . ?
C26 C27 C22 119.4(3) . . ?
C1 C13 C14 118.7(4) . . ?
O6 C16 O7 122.3(3) . . ?
O6 C16 C12 117.8(3) . . ?
O7 C16 C12 119.9(3) . . ?
C12 C21 C20 120.2(3) . . ?
O9 C28 Tb1 61.07(17) . 1_465 ?
O9 C28 C25 120.3(3) . . ?
O10 C28 Tb1 59.93(17) . 1_465 ?
O10 C28 O9 120.4(3) . . ?
O10 C28 C25 119.2(3) . . ?
C25 C28 Tb1 171.1(2) . 1_465 ?
C24 C25 C28 121.8(3) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C28 119.4(3) . . ?
O8 C22 C27 123.7(3) . . ?
O8 C22 C23 115.8(3) . . ?
C27 C22 C23 120.5(3) . . ?
C20 C19 O8 118.5(3) . . ?
C20 C19 C18 122.2(3) . . ?
C18 C19 O8 119.2(3) . . ?
C21 C12 C16 120.3(3) . . ?
C21 C12 C17 119.7(3) . . ?
C17 C12 C16 120.0(3) . . ?
C1 C11 C15 121.4(3) . . ?
C10 C11 C15 119.6(3) . . ?
C10 C11 C1 119.0(3) . . ?
C19 C20 C21 118.8(3) . . ?
C24 C23 C22 119.1(3) . . ?
C19 C18 C17 118.8(3) . . ?
C27 C26 C25 121.4(3) . . ?
C13 C14 O3 119.6(4) . . ?
C9 C14 O3 118.8(3) . . ?
C9 C14 C13 121.5(3) . . ?
C13 C1 C11 120.8(3) . . ?
C14 C9 C10 119.8(3) . . ?
O1 C2 O2 123.9(4) . . ?
O1 C2 C3 123.3(4) . . ?
O2 C2 C3 112.9(3) . . ?
C4 C3 C2 121.9(4) . . ?
C7 C3 C2 119.4(3) . . ?
C7 C3 C4 118.7(4) . . ?
C18 C17 C12 120.1(3) . . ?
O13 C37 N3 125.3(4) . . ?
C6 C4 C3 121.2(4) . . ?
O3 C5 C8 115.8(4) . . ?
C6 C5 O3 123.7(3) . . ?
C6 C5 C8 120.5(4) . . ?
O11 C31 N1 126.8(4) . . ?
C5 C6 C4 119.2(4) . . ?
C9 C10 C11 120.2(4) . . ?
C8 C7 C3 120.9(4) . . ?
O12 C34 N2 125.4(4) . . ?
C7 C8 C5 119.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p140630a
_database_code_depnum_ccdc_archive 'CCDC 1030086'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H35 Eu2 N O18'
_chemical_formula_sum            'C45 H34 Eu2 N O18'
_chemical_formula_weight         1180.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1EU1
_chemical_oxdiff_usercomment     6-25-EU4
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.4187(6)
_cell_length_b                   28.0878(14)
_cell_length_c                   16.7579(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.446(6)
_cell_angle_gamma                90.00
_cell_volume                     4373.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6597
_cell_measurement_temperature    133.8(2)
_cell_measurement_theta_max      28.6620
_cell_measurement_theta_min      3.4450
_exptl_absorpt_coefficient_mu    2.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18345
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.78
_diffrn_ambient_temperature      133.8(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -178.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -37.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega  -40.00  -10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747   57.0000 -180.0000 30
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0001478000
_diffrn_orient_matrix_UB_12      -0.0223766000
_diffrn_orient_matrix_UB_13      0.0197138000
_diffrn_orient_matrix_UB_21      -0.0180527000
_diffrn_orient_matrix_UB_22      -0.0114220000
_diffrn_orient_matrix_UB_23      -0.0380161000
_diffrn_orient_matrix_UB_31      0.0741351000
_diffrn_orient_matrix_UB_32      -0.0027918000
_diffrn_orient_matrix_UB_33      -0.0020705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6104
_reflns_number_total             7618
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.254
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0497P)²+38.2968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1305
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C2-N2 = N2-C1
 1.45 with sigma of 0.01
 H1B-H62B
 2.2 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C9 \\sim N2 \\sim C2 \\sim C1 \\sim O60: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C9) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Rotating group:
 O61(H61A,H61B), O62(H62A,H62B)
5.b Ternary CH refined with riding coordinates:
 C9(H9)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15),
 C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34),
  C42(H42), C43(H43), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52), C53(H53)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Eu1 Eu -0.29605(4) -0.007146(13) -0.02584(2) 0.02298(13) Uani 1 d . . . U
Eu2 Eu -0.55429(5) 0.527398(14) 0.08685(2) 0.02754(14) Uani 1 d . . . U
O9 O -0.1489(6) 0.25732(19) 0.2098(4) 0.0327(13) Uani 1 d . . . U
O17 O -0.3446(11) 0.0563(2) 0.0440(5) 0.078(2) Uani 1 d . . . U
O18 O -0.5528(9) 0.0756(2) 0.0659(4) 0.0545(18) Uani 1 d . . . U
O20 O -0.3738(7) 0.47072(19) 0.1782(4) 0.0384(13) Uani 1 d . . . U
O21 O -0.3964(6) 0.46055(18) 0.0526(3) 0.0296(12) Uani 1 d . . . U
O28 O 0.1292(7) -0.2757(2) 0.0580(4) 0.0433(16) Uani 1 d . . . U
O36 O -0.1003(8) -0.0619(2) 0.0004(6) 0.071(2) Uani 1 d . . . U
O37 O -0.1493(7) 0.0516(2) -0.0543(4) 0.0437(15) Uani 1 d . . . U
O39 O -0.2977(7) -0.4573(2) -0.0336(4) 0.0363(14) Uani 1 d . . . U
O40 O -0.3338(7) -0.4353(2) 0.0781(4) 0.0363(14) Uani 1 d . . . U
O47 O -0.2581(7) -0.2133(2) 0.3287(4) 0.0421(15) Uani 1 d . . . U
O55 O -0.2811(10) -0.0424(3) 0.0973(4) 0.065(2) Uani 1 d . . . U
O56 O -0.5111(9) 0.0264(3) -0.1217(6) 0.079(2) Uani 1 d . . . U
O58 O -0.4240(7) -0.4259(2) 0.2117(3) 0.0395(15) Uani 1 d . . . U
O59 O -0.5915(7) -0.3886(2) 0.1079(4) 0.0385(14) Uani 1 d . . . U
O60 O -0.6618(10) 0.5074(3) 0.1864(5) 0.068(2) Uani 1 d . . . U
O61 O -0.2730(11) -0.0233(3) -0.1565(4) 0.077(2) Uani 1 d . . . U
H61A H -0.2197 -0.0015 -0.1763 0.115 Uiso 1 d . . GR .
H61B H -0.3579 -0.0240 -0.1887 0.115 Uiso 1 d . . GR .
O62 O -0.8249(7) 0.5504(2) 0.0308(5) 0.0576(17) Uani 1 d . . . U
H62A H -0.8630 0.5808 0.0295 0.086 Uiso 1 d . . GR .
H62B H -0.8959 0.5292 0.0094 0.086 Uiso 1 d . . DGR .
C3 C -0.2091(8) 0.3024(3) 0.1846(5) 0.0236(15) Uani 1 d . . . U
C4 C -0.1840(9) 0.3356(3) 0.2457(5) 0.0276(16) Uani 1 d . . . U
H4 H -0.1379 0.3278 0.2975 0.033 Uiso 1 calc . . R .
C5 C -0.2318(9) 0.3814(3) 0.2253(5) 0.0282(16) Uani 1 d . . . U
H5 H -0.2180 0.4046 0.2655 0.034 Uiso 1 calc . . R .
C6 C -0.3023(9) 0.3955(3) 0.1446(5) 0.0247(15) Uani 1 d . . . U
C7 C -0.3248(9) 0.3618(3) 0.0846(5) 0.0263(16) Uani 1 d . . . U
H7 H -0.3686 0.3699 0.0325 0.032 Uiso 1 calc . . R .
C8 C -0.2802(9) 0.3147(3) 0.1035(5) 0.0279(17) Uani 1 d . . . U
H8 H -0.2962 0.2913 0.0638 0.034 Uiso 1 calc . . R .
C10 C -0.2240(9) 0.2172(3) 0.1679(5) 0.0238(15) Uani 1 d . . . U
C11 C -0.3782(9) 0.2116(3) 0.1409(5) 0.0282(17) Uani 1 d . . . U
H11 H -0.4379 0.2375 0.1457 0.034 Uiso 1 calc . . R .
C12 C -0.4422(9) 0.1685(3) 0.1074(5) 0.0273(17) Uani 1 d . . . U
H12 H -0.5411 0.1660 0.0907 0.033 Uiso 1 calc . . R .
C13 C -0.3529(10) 0.1313(3) 0.1008(5) 0.0312(17) Uani 1 d . . . U
C14 C -0.1968(10) 0.1384(3) 0.1263(6) 0.040(2) Uani 1 d . . . U
H14 H -0.1367 0.1131 0.1189 0.048 Uiso 1 calc . . R .
C15 C -0.1296(10) 0.1811(3) 0.1617(6) 0.0361(19) Uani 1 d . . . U
H15 H -0.0309 0.1839 0.1787 0.043 Uiso 1 calc . . R .
C16 C -0.4217(13) 0.0842(3) 0.0684(6) 0.044(2) Uani 1 d . . . U
C19 C -0.3586(9) 0.4450(3) 0.1247(5) 0.0287(15) Uani 1 d . . . U
C22 C 0.0183(9) -0.3100(3) 0.0485(6) 0.0331(17) Uani 1 d . . . U
C23 C -0.0443(12) -0.3172(3) 0.1069(6) 0.048(2) Uani 1 d . . . U
H23 H -0.0281 -0.2984 0.1533 0.058 Uiso 1 calc . . R .
C24 C -0.1427(12) -0.3561(3) 0.0981(6) 0.047(2) Uani 1 d . . . U
H24 H -0.1899 -0.3618 0.1418 0.057 Uiso 1 calc . . R .
C25 C -0.1769(9) -0.3867(3) 0.0324(5) 0.0308(18) Uani 1 d . . . U
C26 C -0.1154(9) -0.3779(3) -0.0247(6) 0.0330(18) Uani 1 d . . . U
H26 H -0.1318 -0.3962 -0.0716 0.040 Uiso 1 calc . . R .
C27 C -0.0193(9) -0.3394(3) -0.0174(6) 0.0351(19) Uani 1 d . . . U
H27 H 0.0241 -0.3329 -0.0622 0.042 Uiso 1 calc . . R .
C29 C 0.0942(9) -0.2279(3) 0.0532(5) 0.0254(16) Uani 1 d . . . U
C30 C -0.0483(8) -0.2090(3) 0.0384(5) 0.0234(15) Uani 1 d . . . U
H30 H -0.1275 -0.2292 0.0338 0.028 Uiso 1 calc . . R .
C31 C -0.0671(9) -0.1599(3) 0.0310(5) 0.0250(16) Uani 1 d . . . U
H31 H -0.1592 -0.1470 0.0201 0.030 Uiso 1 calc . . R .
C32 C 0.0545(8) -0.1298(3) 0.0403(4) 0.0223(14) Uani 1 d . . . U
C33 C 0.1975(9) -0.1496(3) 0.0574(5) 0.0268(16) Uani 1 d . . . U
H33 H 0.2770 -0.1295 0.0657 0.032 Uiso 1 calc . . R .
C34 C 0.2168(9) -0.1984(3) 0.0615(6) 0.0334(19) Uani 1 d . . . U
H34 H 0.3088 -0.2115 0.0697 0.040 Uiso 1 calc . . R .
C35 C 0.0322(10) -0.0775(3) 0.0315(5) 0.0310(17) Uani 1 d . . . U
C38 C -0.2768(9) -0.4295(3) 0.0256(5) 0.0298(17) Uani 1 d . . . U
C41 C -0.3171(10) -0.2551(3) 0.2886(5) 0.0322(17) Uani 1 d . . . U
C42 C -0.4363(12) -0.2561(3) 0.2136(6) 0.050(3) Uani 1 d . . . U
H42 H -0.4724 -0.2275 0.1905 0.059 Uiso 1 calc . . R .
C43 C -0.4917(11) -0.2995(3) 0.1792(6) 0.043(2) Uani 1 d . . . U
H43 H -0.5656 -0.3006 0.1350 0.052 Uiso 1 calc . . R .
C44 C -0.4268(10) -0.3416(3) 0.2167(5) 0.0305(16) Uani 1 d . . . U
C45 C -0.3090(9) -0.3394(3) 0.2919(5) 0.0286(16) Uani 1 d . . . U
H45 H -0.2733 -0.3679 0.3154 0.034 Uiso 1 calc . . R .
C46 C -0.2524(9) -0.2963(3) 0.3273(5) 0.0274(16) Uani 1 d . . . U
H46 H -0.1792 -0.2951 0.3719 0.033 Uiso 1 calc . . R .
C48 C -0.2845(9) -0.1724(3) 0.2811(5) 0.0285(16) Uani 1 d . . . U
C49 C -0.3936(10) -0.1407(3) 0.2803(5) 0.039(2) Uani 1 d . . . U
H49 H -0.4559 -0.1463 0.3170 0.046 Uiso 1 calc . . R .
C50 C -0.4223(10) -0.1018(3) 0.2324(5) 0.039(2) Uani 1 d . . . U
H50 H -0.5032 -0.0831 0.2338 0.047 Uiso 1 calc . . R .
C51 C -0.3345(10) -0.0924(3) 0.1861(5) 0.0317(17) Uani 1 d . . . U
C52 C -0.2218(10) -0.1245(4) 0.1894(5) 0.041(2) Uani 1 d . . . U
H52 H -0.1548 -0.1178 0.1558 0.049 Uiso 1 calc . . R .
C53 C -0.1964(10) -0.1650(3) 0.2360(6) 0.041(2) Uani 1 d . . . U
H53 H -0.1188 -0.1851 0.2334 0.049 Uiso 1 calc . . R .
C54 C -0.3737(13) -0.0512(4) 0.1326(6) 0.048(2) Uani 1 d . . . U
C57 C -0.4844(10) -0.3880(3) 0.1776(5) 0.0323(17) Uani 1 d . . . U
C1 C -0.9749(16) 0.4823(5) 0.1332(9) 0.102(4) Uani 1 d . . D U
H1A H -1.0191 0.4542 0.1505 0.152 Uiso 1 calc . . GR .
H1B H -0.9043 0.4735 0.1006 0.152 Uiso 1 calc . . DGR .
H1C H -1.0469 0.5020 0.1021 0.152 Uiso 1 calc . . GR .
N2 N -0.9060(13) 0.5085(5) 0.2032(7) 0.096(3) Uani 1 d . . D U
C2 C -1.0121(17) 0.5323(6) 0.2408(12) 0.124(5) Uani 1 d . . D U
H2A H -1.1060 0.5261 0.2106 0.186 Uiso 1 calc . . GR .
H2B H -0.9940 0.5660 0.2417 0.186 Uiso 1 calc . . GR .
H2C H -1.0074 0.5209 0.2951 0.186 Uiso 1 calc . . GR .
C9 C -0.7611(16) 0.5249(6) 0.2142(10) 0.090(3) Uani 1 d . . . U
H9 H -0.7327 0.5454 0.2615 0.108 Uiso 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
Eu1 Eu1 4.0943(8) 3_455 ?
Eu1 O17 2.220(6) . ?
Eu1 O18 2.421(6) 3_455 ?
Eu1 O36 2.387(7) . ?
Eu1 O37 2.253(6) . ?
Eu1 O55 2.271(7) . ?
Eu1 O56 2.551(8) . ?
Eu1 O61 2.281(7) . ?
Eu1 H61A 2.7380 . ?
Eu1 H61B 2.7366 . ?
Eu1 C54 3.123(10) . ?
Eu2 O20 2.630(6) . ?
Eu2 O21 2.519(5) . ?
Eu2 O21 2.332(5) 3_465 ?
Eu2 O39 2.492(6) 3_455 ?
Eu2 O40 2.352(6) 1_565 ?
Eu2 O58 2.601(6) 1_565 ?
Eu2 O59 2.420(6) 1_565 ?
Eu2 O60 2.163(7) . ?
Eu2 O62 2.648(7) . ?
Eu2 C19 2.962(8) . ?
Eu2 C57 2.839(9) 1_565 ?
Eu2 C9 3.117(13) . ?
O9 C3 1.422(9) . ?
O9 C10 1.449(9) . ?
O17 C16 1.187(12) . ?
O18 Eu1 2.421(6) 3_455 ?
O18 C16 1.252(12) . ?
O20 C19 1.178(10) . ?
O21 Eu2 2.332(5) 3_465 ?
O21 C19 1.279(10) . ?
O28 C22 1.410(10) . ?
O28 C29 1.384(9) . ?
O36 C35 1.344(11) . ?
O37 C35 1.324(11) 3 ?
O39 Eu2 2.492(6) 3_455 ?
O39 C38 1.252(10) . ?
O40 Eu2 2.352(6) 1_545 ?
O40 C38 1.115(9) . ?
O47 C41 1.421(10) . ?
O47 C48 1.397(10) . ?
O55 C54 1.158(12) . ?
O56 C54 1.276(13) 3_455 ?
O58 Eu2 2.601(6) 1_545 ?
O58 C57 1.294(10) . ?
O59 Eu2 2.420(6) 1_545 ?
O59 C57 1.413(11) . ?
O60 C9 1.215(14) . ?
O61 H61A 0.8897 . ?
O61 H61B 0.8884 . ?
O62 H62A 0.9238 . ?
O62 H62B 0.9232 . ?
C3 C4 1.377(11) . ?
C3 C8 1.455(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.460(11) . ?
C6 C7 1.373(11) . ?
C6 C19 1.506(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(11) . ?
C8 H8 0.9300 . ?
C10 C11 1.457(11) . ?
C10 C15 1.363(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(11) . ?
C13 C14 1.476(13) . ?
C13 C16 1.532(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.439(13) . ?
C15 H15 0.9300 . ?
C22 C23 1.238(13) . ?
C22 C27 1.378(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.425(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(12) . ?
C25 C26 1.223(11) . ?
C25 C38 1.520(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(12) . ?
C27 H27 0.9300 . ?
C29 C30 1.426(11) . ?
C29 C34 1.409(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.412(11) . ?
C32 C33 1.442(11) . ?
C32 C35 1.487(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(11) . ?
C34 H34 0.9300 . ?
C35 O37 1.324(11) 3 ?
C38 Eu2 3.198(8) 1_545 ?
C41 C42 1.542(13) . ?
C41 C46 1.415(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.410(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.430(12) . ?
C44 C45 1.537(12) . ?
C44 C57 1.519(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.414(11) . ?
C46 H46 0.9300 . ?
C48 C49 1.360(12) . ?
C48 C53 1.229(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.356(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.251(12) . ?
C51 C52 1.387(13) . ?
C51 C54 1.474(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(13) . ?
C53 H53 0.9300 . ?
C54 O56 1.276(13) 3_455 ?
C57 Eu2 2.839(9) 1_545 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N2 1.445(9) . ?
N2 C2 1.431(9) . ?
N2 C9 1.424(17) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C9 H9 0.9800 . ?

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
Eu1 Eu1 H61A 125.9 3_455 . ?
Eu1 Eu1 H61B 100.0 3_455 . ?
O17 Eu1 Eu1 61.8(2) . 3_455 ?
O17 Eu1 O18 128.4(3) . 3_455 ?
O17 Eu1 O36 129.8(4) . . ?
O17 Eu1 O37 73.1(3) . . ?
O17 Eu1 O55 81.8(3) . . ?
O17 Eu1 O56 79.9(3) . . ?
O17 Eu1 O61 136.6(3) . . ?
O17 Eu1 H61A 123.2 . . ?
O17 Eu1 H61B 129.5 . . ?
O17 Eu1 C54 76.8(3) . . ?
O18 Eu1 Eu1 66.85(19) 3_455 3_455 ?
O18 Eu1 O56 75.5(2) 3_455 . ?
O18 Eu1 H61A 91.3 3_455 . ?
O18 Eu1 H61B 64.3 3_455 . ?
O18 Eu1 C54 73.3(2) 3_455 . ?
O36 Eu1 Eu1 138.40(17) . 3_455 ?
O36 Eu1 O18 86.6(3) . 3_455 ?
O36 Eu1 O56 149.8(3) . . ?
O36 Eu1 H61A 83.9 . . ?
O36 Eu1 H61B 95.9 . . ?
O36 Eu1 C54 82.5(3) . . ?
O37 Eu1 Eu1 127.02(17) . 3_455 ?
O37 Eu1 O18 151.2(2) . 3_455 ?
O37 Eu1 O36 91.7(2) . . ?
O37 Eu1 O55 124.2(3) . . ?
O37 Eu1 O56 92.7(2) . . ?
O37 Eu1 O61 77.6(3) . . ?
O37 Eu1 H61A 60.0 . . ?
O37 Eu1 H61B 87.4 . . ?
O37 Eu1 C54 135.0(3) . . ?
O55 Eu1 Eu1 76.8(2) . 3_455 ?
O55 Eu1 O18 81.5(3) . 3_455 ?
O55 Eu1 O36 67.7(3) . . ?
O55 Eu1 O56 131.1(3) . . ?
O55 Eu1 O61 141.6(3) . . ?
O55 Eu1 H61A 151.0 . . ?
O55 Eu1 H61B 143.3 . . ?
O55 Eu1 C54 17.0(3) . . ?
O56 Eu1 Eu1 54.6(2) . 3_455 ?
O56 Eu1 H61A 72.6 . . ?
O56 Eu1 H61B 54.5 . . ?
O56 Eu1 C54 114.2(3) . . ?
O61 Eu1 Eu1 117.6(3) . 3_455 ?
O61 Eu1 O18 73.7(3) . 3_455 ?
O61 Eu1 O36 81.7(3) . . ?
O61 Eu1 O56 70.1(4) . . ?
O61 Eu1 H61A 17.6 . . ?
O61 Eu1 H61B 17.6 . . ?
O61 Eu1 C54 144.1(3) . . ?
H61A Eu1 H61B 30.3 . . ?
C54 Eu1 Eu1 60.0(2) . 3_455 ?
C54 Eu1 H61A 160.0 . . ?
C54 Eu1 H61B 137.6 . . ?
O20 Eu2 O62 147.9(2) . . ?
O20 Eu2 C19 23.4(2) . . ?
O20 Eu2 C57 97.1(2) . 1_565 ?
O20 Eu2 C9 90.3(3) . . ?
O21 Eu2 O20 48.09(18) . . ?
O21 Eu2 O20 132.46(19) 3_465 . ?
O21 Eu2 O21 84.72(19) 3_465 . ?
O21 Eu2 O39 75.41(19) 3_465 3_455 ?
O21 Eu2 O40 84.6(2) 3_465 1_565 ?
O21 Eu2 O58 136.32(18) 3_465 1_565 ?
O21 Eu2 O58 109.94(19) . 1_565 ?
O21 Eu2 O59 89.70(19) 3_465 1_565 ?
O21 Eu2 O62 65.6(2) 3_465 . ?
O21 Eu2 O62 132.2(2) . . ?
O21 Eu2 C19 25.4(2) . . ?
O21 Eu2 C19 110.0(2) 3_465 . ?
O21 Eu2 C57 113.9(2) 3_465 1_565 ?
O21 Eu2 C57 130.7(2) . 1_565 ?
O21 Eu2 C9 130.2(3) 3_465 . ?
O21 Eu2 C9 126.7(3) . . ?
O39 Eu2 O20 90.02(19) 3_455 . ?
O39 Eu2 O21 69.26(19) 3_455 . ?
O39 Eu2 O58 148.15(18) 3_455 1_565 ?
O39 Eu2 O62 67.5(2) 3_455 . ?
O39 Eu2 C19 75.6(2) 3_455 . ?
O39 Eu2 C57 156.9(2) 3_455 1_565 ?
O39 Eu2 C9 81.5(3) 3_455 . ?
O40 Eu2 O20 79.2(2) 1_565 . ?
O40 Eu2 O21 75.96(19) 1_565 . ?
O40 Eu2 O39 141.01(19) 1_565 3_455 ?
O40 Eu2 O58 61.4(2) 1_565 1_565 ?
O40 Eu2 O59 74.1(2) 1_565 1_565 ?
O40 Eu2 O62 132.6(2) 1_565 . ?
O40 Eu2 C19 80.6(2) 1_565 . ?
O40 Eu2 C57 62.1(2) 1_565 1_565 ?
O40 Eu2 C9 135.3(3) 1_565 . ?
O58 Eu2 O20 70.27(18) 1_565 . ?
O58 Eu2 O62 117.5(2) 1_565 . ?
O58 Eu2 C19 91.5(2) 1_565 . ?
O58 Eu2 C57 27.1(2) 1_565 1_565 ?
O58 Eu2 C9 74.1(3) 1_565 . ?
O59 Eu2 O20 126.9(2) 1_565 . ?
O59 Eu2 O21 149.9(2) 1_565 . ?
O59 Eu2 O39 137.5(2) 1_565 3_455 ?
O59 Eu2 O58 56.7(2) 1_565 1_565 ?
O59 Eu2 O62 70.1(2) 1_565 . ?
O59 Eu2 C19 146.2(2) 1_565 . ?
O59 Eu2 C57 29.8(2) 1_565 1_565 ?
O59 Eu2 C9 78.5(3) 1_565 . ?
O60 Eu2 O20 74.5(3) . . ?
O60 Eu2 O21 110.5(2) . . ?
O60 Eu2 O21 140.3(3) . 3_465 ?
O60 Eu2 O39 76.5(3) . 3_455 ?
O60 Eu2 O40 133.9(3) . 1_565 ?
O60 Eu2 O58 74.3(3) . 1_565 ?
O60 Eu2 O59 92.5(2) . 1_565 ?
O60 Eu2 O62 78.0(3) . . ?
O60 Eu2 C19 89.2(3) . . ?
O60 Eu2 C57 84.3(3) . 1_565 ?
O60 Eu2 C9 16.7(4) . . ?
O62 Eu2 C19 142.8(2) . . ?
O62 Eu2 C57 96.4(2) . 1_565 ?
O62 Eu2 C9 64.9(4) . . ?
C19 Eu2 C9 105.8(3) . . ?
C57 Eu2 C19 117.2(2) 1_565 . ?
C57 Eu2 C9 76.6(3) 1_565 . ?
C3 O9 C10 114.1(6) . . ?
C16 O17 Eu1 154.6(9) . . ?
C16 O18 Eu1 134.0(6) . 3_455 ?
C19 O20 Eu2 94.3(5) . . ?
Eu2 O21 Eu2 95.28(19) 3_465 . ?
C19 O21 Eu2 97.0(5) . . ?
C19 O21 Eu2 167.2(5) . 3_465 ?
C29 O28 C22 119.5(6) . . ?
C35 O36 Eu1 157.1(7) . . ?
C35 O37 Eu1 148.4(6) 3 . ?
C38 O39 Eu2 141.5(5) . 3_455 ?
C38 O40 Eu2 131.2(6) . 1_545 ?
C48 O47 C41 112.9(6) . . ?
C54 O55 Eu1 128.1(8) . . ?
C54 O56 Eu1 149.3(8) 3_455 . ?
C57 O58 Eu2 86.8(5) . 1_545 ?
C57 O59 Eu2 91.8(4) . 1_545 ?
C9 O60 Eu2 132.7(9) . . ?
Eu1 O61 H61A 111.7 . . ?
Eu1 O61 H61B 111.6 . . ?
H61A O61 H61B 107.2 . . ?
Eu2 O62 H62A 125.6 . . ?
Eu2 O62 H62B 125.0 . . ?
H62A O62 H62B 109.4 . . ?
O9 C3 C8 126.1(7) . . ?
C4 C3 O9 111.7(7) . . ?
C4 C3 C8 122.0(7) . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 115.8(8) . . ?
C5 C4 H4 122.1 . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.0(8) . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C19 123.1(7) . . ?
C7 C6 C5 118.9(7) . . ?
C7 C6 C19 117.9(7) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(8) . . ?
C8 C7 H7 120.7 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.5(7) . . ?
C7 C8 H8 119.7 . . ?
O9 C10 C11 128.1(7) . . ?
C15 C10 O9 110.0(7) . . ?
C15 C10 C11 121.7(7) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 C10 123.3(7) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.3(8) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 C14 118.3(7) . . ?
C12 C13 C16 117.5(8) . . ?
C14 C13 C16 124.2(8) . . ?
C13 C14 H14 117.2 . . ?
C15 C14 C13 125.6(7) . . ?
C15 C14 H14 117.2 . . ?
C10 C15 C14 113.8(8) . . ?
C10 C15 H15 123.1 . . ?
C14 C15 H15 123.1 . . ?
O17 C16 O18 121.0(9) . . ?
O17 C16 C13 116.5(10) . . ?
O18 C16 C13 122.5(8) . . ?
O20 C19 Eu2 62.3(5) . . ?
O20 C19 O21 117.4(7) . . ?
O20 C19 C6 118.6(7) . . ?
O21 C19 Eu2 57.6(4) . . ?
O21 C19 C6 123.9(7) . . ?
C6 C19 Eu2 162.3(6) . . ?
C23 C22 O28 117.5(9) . . ?
C23 C22 C27 116.3(9) . . ?
C27 C22 O28 126.0(8) . . ?
C22 C23 H23 122.3 . . ?
C22 C23 C24 115.4(9) . . ?
C24 C23 H23 122.3 . . ?
C23 C24 H24 115.9 . . ?
C25 C24 C23 128.1(9) . . ?
C25 C24 H24 115.9 . . ?
C24 C25 C38 127.4(8) . . ?
C26 C25 C24 114.6(8) . . ?
C26 C25 C38 117.9(8) . . ?
C25 C26 H26 121.0 . . ?
C25 C26 C27 118.0(9) . . ?
C27 C26 H26 121.0 . . ?
C22 C27 C26 127.5(8) . . ?
C22 C27 H27 116.2 . . ?
C26 C27 H27 116.2 . . ?
O28 C29 C30 125.4(7) . . ?
O28 C29 C34 112.4(7) . . ?
C34 C29 C30 122.2(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(7) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(7) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 C35 118.8(7) . . ?
C33 C32 C35 120.9(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.7 . . ?
C33 C34 C29 118.5(8) . . ?
C33 C34 H34 120.7 . . ?
O36 C35 C32 117.8(8) . . ?
O37 C35 O36 127.6(8) 3 . ?
O37 C35 C32 114.6(8) 3 . ?
O39 C38 Eu2 89.3(5) . 1_545 ?
O39 C38 C25 124.6(7) . . ?
O40 C38 Eu2 33.6(5) . 1_545 ?
O40 C38 O39 120.0(8) . . ?
O40 C38 C25 115.4(8) . . ?
C25 C38 Eu2 143.5(6) . 1_545 ?
O47 C41 C42 125.2(7) . . ?
C46 C41 O47 110.6(7) . . ?
C46 C41 C42 124.1(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(8) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 122.2 . . ?
C42 C43 C44 115.7(8) . . ?
C44 C43 H43 122.2 . . ?
C43 C44 C45 121.8(7) . . ?
C43 C44 C57 115.1(8) . . ?
C57 C44 C45 123.1(7) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.3(7) . . ?
C46 C45 H45 118.3 . . ?
C41 C46 C45 113.8(8) . . ?
C41 C46 H46 123.1 . . ?
C45 C46 H46 123.1 . . ?
C49 C48 O47 127.5(8) . . ?
C53 C48 O47 114.6(8) . . ?
C53 C48 C49 117.9(9) . . ?
C48 C49 H49 116.2 . . ?
C50 C49 C48 127.7(8) . . ?
C50 C49 H49 116.2 . . ?
C49 C50 H50 121.6 . . ?
C51 C50 C49 116.7(9) . . ?
C51 C50 H50 121.6 . . ?
C50 C51 C52 114.7(8) . . ?
C50 C51 C54 114.7(9) . . ?
C52 C51 C54 130.4(9) . . ?
C51 C52 H52 115.9 . . ?
C53 C52 C51 128.3(8) . . ?
C53 C52 H52 115.9 . . ?
C48 C53 C52 114.6(9) . . ?
C48 C53 H53 122.7 . . ?
C52 C53 H53 122.7 . . ?
O55 C54 Eu1 34.9(6) . . ?
O55 C54 O56 120.3(10) . 3_455 ?
O55 C54 C51 110.1(11) . . ?
O56 C54 Eu1 88.6(6) 3_455 . ?
O56 C54 C51 129.6(10) 3_455 . ?
C51 C54 Eu1 139.3(7) . . ?
O58 C57 Eu2 66.2(4) . 1_545 ?
O58 C57 O59 124.0(7) . . ?
O58 C57 C44 114.5(8) . . ?
O59 C57 Eu2 58.4(4) . 1_545 ?
O59 C57 C44 121.5(7) . . ?
C44 C57 Eu2 169.9(5) . 1_545 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
C2 N2 C1 110.0(13) . . ?
C2 N2 C9 121.0(13) . . ?
C9 N2 C1 124.2(12) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Eu2 C9 H9 115.0 . . ?
O60 C9 Eu2 30.7(6) . . ?
O60 C9 N2 127.0(14) . . ?
O60 C9 H9 115.0 . . ?
N2 C9 Eu2 127.8(10) . . ?
N2 C9 H9 115.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 Eu1 O17 C16 -17.9(16) 3_455 . . . ?
Eu1 Eu1 O36 C35 -113.9(15) 3_455 . . . ?
Eu1 Eu1 O37 C35 109.4(10) 3_455 . . 3 ?
Eu1 Eu1 O55 C54 8.5(9) 3_455 . . . ?
Eu1 Eu1 O56 C54 37.4(12) 3_455 . . 3_455 ?
Eu1 Eu1 C54 O55 -170.4(10) 3_455 . . . ?
Eu1 Eu1 C54 O56 -13.8(5) 3_455 . . 3_455 ?
Eu1 Eu1 C54 C51 147.7(10) 3_455 . . . ?
Eu1 O17 C16 O18 17(2) . . . . ?
Eu1 O17 C16 C13 -161.8(12) . . . . ?
Eu1 O18 C16 O17 4.4(15) 3_455 . . . ?
Eu1 O18 C16 C13 -177.2(6) 3_455 . . . ?
Eu1 O36 C35 O37 -24(2) . . . 3 ?
Eu1 O36 C35 C32 157.3(13) . . . . ?
Eu1 O55 C54 O56 -27.4(15) . . . 3_455 ?
Eu1 O55 C54 C51 152.4(6) . . . . ?
Eu2 O20 C19 O21 17.4(8) . . . . ?
Eu2 O20 C19 C6 -160.0(7) . . . . ?
Eu2 O21 C19 Eu2 -165(3) 3_465 . . . ?
Eu2 O21 C19 O20 177.1(19) 3_465 . . . ?
Eu2 O21 C19 O20 -18.3(8) . . . . ?
Eu2 O21 C19 C6 -6(3) 3_465 . . . ?
Eu2 O21 C19 C6 158.9(7) . . . . ?
Eu2 O39 C38 Eu2 -10.1(9) 3_455 . . 1_545 ?
Eu2 O39 C38 O40 4.1(15) 3_455 . . . ?
Eu2 O39 C38 C25 -175.6(6) 3_455 . . . ?
Eu2 O40 C38 O39 -26.4(13) 1_545 . . . ?
Eu2 O40 C38 C25 153.3(6) 1_545 . . . ?
Eu2 O58 C57 O59 8.8(7) 1_545 . . . ?
Eu2 O58 C57 C44 -168.9(6) 1_545 . . . ?
Eu2 O59 C57 O58 -9.5(8) 1_545 . . . ?
Eu2 O59 C57 C44 168.1(6) 1_545 . . . ?
Eu2 O60 C9 N2 103.5(17) . . . . ?
O9 C3 C4 C5 176.4(7) . . . . ?
O9 C3 C8 C7 -174.7(7) . . . . ?
O9 C10 C11 C12 -173.4(7) . . . . ?
O9 C10 C15 C14 175.5(7) . . . . ?
O17 Eu1 O36 C35 -23.1(18) . . . . ?
O17 Eu1 O37 C35 77.1(10) . . . 3 ?
O17 Eu1 O55 C54 71.4(9) . . . . ?
O17 Eu1 O56 C54 -25.1(13) . . . 3_455 ?
O17 Eu1 C54 O55 -105.5(9) . . . . ?
O17 Eu1 C54 O56 51.1(6) . . . 3_455 ?
O17 Eu1 C54 C51 -147.4(10) . . . . ?
O18 Eu1 O17 C16 -24.9(18) 3_455 . . . ?
O18 Eu1 O36 C35 -162.6(17) 3_455 . . . ?
O18 Eu1 O37 C35 -140.1(9) 3_455 . . 3 ?
O18 Eu1 O55 C54 -59.6(9) 3_455 . . . ?
O18 Eu1 O56 C54 109.1(13) 3_455 . . 3_455 ?
O18 Eu1 C54 O55 117.1(9) 3_455 . . . ?
O18 Eu1 C54 O56 -86.3(6) 3_455 . . 3_455 ?
O18 Eu1 C54 C51 75.2(10) 3_455 . . . ?
O20 Eu2 O21 Eu2 -173.7(3) . . . 3_465 ?
O20 Eu2 O21 C19 9.7(4) . . . . ?
O20 Eu2 O60 C9 160.3(14) . . . . ?
O20 Eu2 C19 O21 -161.7(8) . . . . ?
O20 Eu2 C19 C6 97.8(19) . . . . ?
O20 Eu2 C9 O60 -18.9(14) . . . . ?
O20 Eu2 C9 N2 -119.6(13) . . . . ?
O21 Eu2 O20 C19 -10.4(5) . . . . ?
O21 Eu2 O20 C19 -18.9(6) 3_465 . . . ?
O21 Eu2 O21 Eu2 0.0 3_465 . . 3_465 ?
O21 Eu2 O21 C19 -176.6(6) 3_465 . . . ?
O21 Eu2 O60 C9 -167.2(13) . . . . ?
O21 Eu2 O60 C9 -59.9(15) 3_465 . . . ?
O21 Eu2 C19 O20 161.7(8) . . . . ?
O21 Eu2 C19 O20 165.3(5) 3_465 . . . ?
O21 Eu2 C19 O21 3.6(6) 3_465 . . . ?
O21 Eu2 C19 C6 -97.0(18) 3_465 . . . ?
O21 Eu2 C19 C6 -101(2) . . . . ?
O21 Eu2 C9 O60 133.6(13) 3_465 . . . ?
O21 Eu2 C9 O60 15.0(16) . . . . ?
O21 Eu2 C9 N2 -85.7(13) . . . . ?
O21 Eu2 C9 N2 33.0(15) 3_465 . . . ?
O28 C22 C23 C24 -172.5(8) . . . . ?
O28 C22 C27 C26 170.9(8) . . . . ?
O28 C29 C30 C31 -176.8(8) . . . . ?
O28 C29 C34 C33 179.6(8) . . . . ?
O36 Eu1 O17 C16 -149.0(16) . . . . ?
O36 Eu1 O37 C35 -54.2(10) . . . 3 ?
O36 Eu1 O55 C54 -149.3(10) . . . . ?
O36 Eu1 O56 C54 164.5(12) . . . 3_455 ?
O36 Eu1 C54 O55 28.4(9) . . . . ?
O36 Eu1 C54 O56 -175.0(6) . . . 3_455 ?
O36 Eu1 C54 C51 -13.5(10) . . . . ?
O37 Eu1 O17 C16 133.3(17) . . . . ?
O37 Eu1 O36 C35 46.2(17) . . . . ?
O37 Eu1 O55 C54 134.6(9) . . . . ?
O37 Eu1 O56 C54 -97.5(13) . . . 3_455 ?
O37 Eu1 C54 O55 -56.5(10) . . . . ?
O37 Eu1 C54 O56 100.2(7) . . . 3_455 ?
O37 Eu1 C54 C51 -98.3(10) . . . . ?
O39 Eu2 O20 C19 51.1(5) 3_455 . . . ?
O39 Eu2 O21 Eu2 76.4(2) 3_455 . . 3_465 ?
O39 Eu2 O21 C19 -100.3(5) 3_455 . . . ?
O39 Eu2 O60 C9 -105.8(14) 3_455 . . . ?
O39 Eu2 C19 O20 -126.5(5) 3_455 . . . ?
O39 Eu2 C19 O21 71.8(5) 3_455 . . . ?
O39 Eu2 C19 C6 -28.7(18) 3_455 . . . ?
O39 Eu2 C9 O60 71.0(14) 3_455 . . . ?
O39 Eu2 C9 N2 -29.6(12) 3_455 . . . ?
O40 Eu2 O20 C19 -91.2(5) 1_565 . . . ?
O40 Eu2 O21 Eu2 -85.7(2) 1_565 . . 3_465 ?
O40 Eu2 O21 C19 97.7(5) 1_565 . . . ?
O40 Eu2 O60 C9 102.7(14) 1_565 . . . ?
O40 Eu2 C19 O20 84.6(5) 1_565 . . . ?
O40 Eu2 C19 O21 -77.1(5) 1_565 . . . ?
O40 Eu2 C19 C6 -177.6(19) 1_565 . . . ?
O40 Eu2 C9 O60 -93.8(14) 1_565 . . . ?
O40 Eu2 C9 N2 165.5(11) 1_565 . . . ?
O47 C41 C42 C43 -177.9(9) . . . . ?
O47 C41 C46 C45 178.2(6) . . . . ?
O47 C48 C49 C50 -177.7(9) . . . . ?
O47 C48 C53 C52 -179.5(8) . . . . ?
O55 Eu1 O17 C16 -97.2(17) . . . . ?
O55 Eu1 O36 C35 -80.4(17) . . . . ?
O55 Eu1 O37 C35 9.8(11) . . . 3 ?
O55 Eu1 O56 C54 44.6(14) . . . 3_455 ?
O55 Eu1 C54 O56 156.6(13) . . . 3_455 ?
O55 Eu1 C54 C51 -41.9(10) . . . . ?
O56 Eu1 O17 C16 37.3(17) . . . . ?
O56 Eu1 O36 C35 144.5(15) . . . . ?
O56 Eu1 O37 C35 155.7(10) . . . 3 ?
O56 Eu1 O55 C54 2.5(11) . . . . ?
O56 Eu1 C54 O55 -177.9(9) . . . . ?
O56 Eu1 C54 O56 -21.3(8) . . . 3_455 ?
O56 Eu1 C54 C51 140.2(9) . . . . ?
O58 Eu2 O20 C19 -154.4(6) 1_565 . . . ?
O58 Eu2 O21 Eu2 -137.65(18) 1_565 . . 3_465 ?
O58 Eu2 O21 C19 45.7(5) 1_565 . . . ?
O58 Eu2 O60 C9 86.9(14) 1_565 . . . ?
O58 Eu2 C19 O20 24.0(5) 1_565 . . . ?
O58 Eu2 C19 O21 -137.7(5) 1_565 . . . ?
O58 Eu2 C19 C6 121.8(19) 1_565 . . . ?
O58 Eu2 C9 O60 -88.3(14) 1_565 . . . ?
O58 Eu2 C9 N2 171.0(13) 1_565 . . . ?
O59 Eu2 O20 C19 -151.7(5) 1_565 . . . ?
O59 Eu2 O21 Eu2 -80.2(4) 1_565 . . 3_465 ?
O59 Eu2 O21 C19 103.2(5) 1_565 . . . ?
O59 Eu2 O60 C9 32.6(14) 1_565 . . . ?
O59 Eu2 C19 O20 43.0(7) 1_565 . . . ?
O59 Eu2 C19 O21 -118.7(5) 1_565 . . . ?
O59 Eu2 C19 C6 140.7(17) 1_565 . . . ?
O59 Eu2 C9 O60 -146.7(14) 1_565 . . . ?
O59 Eu2 C9 N2 112.7(13) 1_565 . . . ?
O60 Eu2 O20 C19 127.1(6) . . . . ?
O60 Eu2 O21 Eu2 142.2(3) . . . 3_465 ?
O60 Eu2 O21 C19 -34.4(6) . . . . ?
O60 Eu2 C19 O20 -50.3(6) . . . . ?
O60 Eu2 C19 O21 148.1(5) . . . . ?
O60 Eu2 C19 C6 47.5(19) . . . . ?
O60 Eu2 C9 N2 -101(2) . . . . ?
O61 Eu1 O17 C16 83.6(17) . . . . ?
O61 Eu1 O36 C35 123.4(17) . . . . ?
O61 Eu1 O37 C35 -135.3(11) . . . 3 ?
O61 Eu1 O55 C54 -109.4(10) . . . . ?
O61 Eu1 O56 C54 -173.2(14) . . . 3_455 ?
O61 Eu1 C54 O55 93.0(10) . . . . ?
O61 Eu1 C54 O56 -110.4(7) . . . 3_455 ?
O61 Eu1 C54 C51 51.1(12) . . . . ?
O62 Eu2 O20 C19 95.0(6) . . . . ?
O62 Eu2 O21 Eu2 50.0(3) . . . 3_465 ?
O62 Eu2 O21 C19 -126.7(5) . . . . ?
O62 Eu2 O60 C9 -36.4(14) . . . . ?
O62 Eu2 C19 O20 -119.0(6) . . . . ?
O62 Eu2 C19 O21 79.3(6) . . . . ?
O62 Eu2 C19 C6 -21(2) . . . . ?
O62 Eu2 C9 O60 140.1(15) . . . . ?
O62 Eu2 C9 N2 39.4(12) . . . . ?
C3 O9 C10 C11 -36.5(10) . . . . ?
C3 O9 C10 C15 148.6(7) . . . . ?
C3 C4 C5 C6 -1.1(12) . . . . ?
C4 C3 C8 C7 0.6(12) . . . . ?
C4 C5 C6 C7 0.5(12) . . . . ?
C4 C5 C6 C19 177.5(8) . . . . ?
C5 C6 C7 C8 0.7(11) . . . . ?
C5 C6 C19 Eu2 -104.3(18) . . . . ?
C5 C6 C19 O20 -16.1(12) . . . . ?
C5 C6 C19 O21 166.7(8) . . . . ?
C6 C7 C8 C3 -1.2(12) . . . . ?
C7 C6 C19 Eu2 73(2) . . . . ?
C7 C6 C19 O20 160.9(8) . . . . ?
C7 C6 C19 O21 -16.3(12) . . . . ?
C8 C3 C4 C5 0.5(11) . . . . ?
C10 O9 C3 C4 151.7(6) . . . . ?
C10 O9 C3 C8 -32.6(10) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C11 C10 C15 C14 0.2(12) . . . . ?
C11 C12 C13 C14 -1.8(12) . . . . ?
C11 C12 C13 C16 177.2(7) . . . . ?
C12 C13 C14 C15 3.1(14) . . . . ?
C12 C13 C16 O17 161.7(9) . . . . ?
C12 C13 C16 O18 -16.8(13) . . . . ?
C13 C14 C15 C10 -2.2(13) . . . . ?
C14 C13 C16 O17 -19.4(13) . . . . ?
C14 C13 C16 O18 162.2(9) . . . . ?
C15 C10 C11 C12 1.0(13) . . . . ?
C16 C13 C14 C15 -175.8(8) . . . . ?
C19 Eu2 O21 Eu2 176.6(6) . . . 3_465 ?
C19 Eu2 O60 C9 178.8(14) . . . . ?
C19 Eu2 C9 O60 -1.3(15) . . . . ?
C19 Eu2 C9 N2 -101.9(13) . . . . ?
C19 C6 C7 C8 -176.4(7) . . . . ?
C22 O28 C29 C30 -0.5(12) . . . . ?
C22 O28 C29 C34 -178.2(8) . . . . ?
C22 C23 C24 C25 -0.2(17) . . . . ?
C23 C22 C27 C26 -3.2(15) . . . . ?
C23 C24 C25 C26 -1.3(16) . . . . ?
C23 C24 C25 C38 176.8(10) . . . . ?
C24 C25 C26 C27 0.5(13) . . . . ?
C24 C25 C38 Eu2 28.9(16) . . . 1_545 ?
C24 C25 C38 O39 -176.0(9) . . . . ?
C24 C25 C38 O40 4.2(14) . . . . ?
C25 C26 C27 C22 1.7(15) . . . . ?
C26 C25 C38 Eu2 -153.1(8) . . . 1_545 ?
C26 C25 C38 O39 2.0(14) . . . . ?
C26 C25 C38 O40 -177.7(9) . . . . ?
C27 C22 C23 C24 2.2(14) . . . . ?
C29 O28 C22 C23 -77.9(11) . . . . ?
C29 O28 C22 C27 108.0(10) . . . . ?
C29 C30 C31 C32 -1.6(11) . . . . ?
C30 C29 C34 C33 1.8(13) . . . . ?
C30 C31 C32 C33 -0.1(11) . . . . ?
C30 C31 C32 C35 179.4(7) . . . . ?
C31 C32 C33 C34 2.7(12) . . . . ?
C31 C32 C35 O36 -12.2(11) . . . . ?
C31 C32 C35 O37 169.2(7) . . . 3 ?
C32 C33 C34 C29 -3.5(12) . . . . ?
C33 C32 C35 O36 167.3(8) . . . . ?
C33 C32 C35 O37 -11.3(10) . . . 3 ?
C34 C29 C30 C31 0.8(12) . . . . ?
C35 C32 C33 C34 -176.8(8) . . . . ?
C38 C25 C26 C27 -177.8(8) . . . . ?
C41 O47 C48 C49 95.1(10) . . . . ?
C41 O47 C48 C53 -85.7(10) . . . . ?
C41 C42 C43 C44 -2.0(15) . . . . ?
C42 C41 C46 C45 -1.3(12) . . . . ?
C42 C43 C44 C45 2.6(13) . . . . ?
C42 C43 C44 C57 -178.3(8) . . . . ?
C43 C44 C45 C46 -2.7(12) . . . . ?
C43 C44 C57 Eu2 88(4) . . . 1_545 ?
C43 C44 C57 O58 179.5(8) . . . . ?
C43 C44 C57 O59 1.6(11) . . . . ?
C44 C45 C46 C41 1.9(10) . . . . ?
C45 C44 C57 Eu2 -93(3) . . . 1_545 ?
C45 C44 C57 O58 -1.4(11) . . . . ?
C45 C44 C57 O59 -179.2(7) . . . . ?
C46 C41 C42 C43 1.5(15) . . . . ?
C48 O47 C41 C42 -18.6(12) . . . . ?
C48 O47 C41 C46 161.9(7) . . . . ?
C48 C49 C50 C51 -4.0(16) . . . . ?
C49 C48 C53 C52 -0.3(14) . . . . ?
C49 C50 C51 C52 1.8(13) . . . . ?
C49 C50 C51 C54 177.3(8) . . . . ?
C50 C51 C52 C53 0.8(15) . . . . ?
C50 C51 C54 Eu1 -162.4(8) . . . . ?
C50 C51 C54 O55 173.6(9) . . . . ?
C50 C51 C54 O56 -6.7(15) . . . 3_455 ?
C51 C52 C53 C48 -1.6(16) . . . . ?
C52 C51 C54 Eu1 12.3(16) . . . . ?
C52 C51 C54 O55 -11.7(15) . . . . ?
C52 C51 C54 O56 168.0(11) . . . 3_455 ?
C53 C48 C49 C50 3.1(16) . . . . ?
C54 Eu1 O17 C16 -80.7(17) . . . . ?
C54 Eu1 O36 C35 -89.0(17) . . . . ?
C54 Eu1 O37 C35 26.9(12) . . . 3 ?
C54 Eu1 O56 C54 45.4(14) . . . 3_455 ?
C54 C51 C52 C53 -173.9(10) . . . . ?
C57 Eu2 O20 C19 -150.9(5) 1_565 . . . ?
C57 Eu2 O21 Eu2 -117.3(3) 1_565 . . 3_465 ?
C57 Eu2 O21 C19 66.1(5) 1_565 . . . ?
C57 Eu2 O60 C9 61.3(14) 1_565 . . . ?
C57 Eu2 C19 O20 32.9(6) 1_565 . . . ?
C57 Eu2 C19 O21 -128.8(5) 1_565 . . . ?
C57 Eu2 C19 C6 130.7(18) 1_565 . . . ?
C57 Eu2 C9 O60 -116.2(14) 1_565 . . . ?
C57 Eu2 C9 N2 143.2(13) 1_565 . . . ?
C57 C44 C45 C46 178.2(7) . . . . ?
C1 N2 C9 Eu2 11(2) . . . . ?
C1 N2 C9 O60 -28(3) . . . . ?
C2 N2 C9 Eu2 -142.1(13) . . . . ?
C2 N2 C9 O60 179.0(16) . . . . ?
C9 Eu2 O20 C19 132.6(6) . . . . ?
C9 Eu2 O21 Eu2 137.7(4) . . . 3_465 ?
C9 Eu2 O21 C19 -38.9(6) . . . . ?
C9 Eu2 C19 O20 -49.9(6) . . . . ?
C9 Eu2 C19 O21 148.4(5) . . . . ?
C9 Eu2 C19 C6 47.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p140611d
_database_code_depnum_ccdc_archive 'CCDC 1030087'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_audit_creation_date             2014-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H35 N O18 Tb2'
_chemical_formula_sum            'C45 H35 N O18 Tb2'
_chemical_formula_weight         1195.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.3673(4)
_cell_length_b                   27.9636(9)
_cell_length_c                   16.8012(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.382(4)
_cell_angle_gamma                90.00
_cell_volume                     4342.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10177
_cell_measurement_temperature    129.6(2)
_cell_measurement_theta_max      28.9260
_cell_measurement_theta_min      3.3510
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19812
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.79
_diffrn_ambient_temperature      129.6(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -84.00   -2.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747  -57.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747  -77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00  -45.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9747  -77.0000   60.0000 42
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0003716000
_diffrn_orient_matrix_UB_12      0.0024062000
_diffrn_orient_matrix_UB_13      0.0419827000
_diffrn_orient_matrix_UB_21      -0.0766989000
_diffrn_orient_matrix_UB_22      0.0007736000
_diffrn_orient_matrix_UB_23      -0.0073342000
_diffrn_orient_matrix_UB_31      -0.0024747000
_diffrn_orient_matrix_UB_32      -0.0252432000
_diffrn_orient_matrix_UB_33      0.0038419000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6674
_reflns_number_total             7568
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+26.1377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1056
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-C45 = N1-C44
 1.45 with sigma of 0.01
 N1-C44 \\sim N1-C45
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C45 \\sim N1 \\sim O16 \\sim C43 \\sim C44: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5.a Riding coordinates:
 O18(H18a,H18b), O17(H17a,H17b)
5.b Me refined with riding coordinates:
 C45(H45a,H45b,H45c), C44(H44a,H44b,H44c)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C26(H26), C27(H27), C20(H20), C21(H21), C17(H17),
 C18(H18), C4(H4), C3(H3), C7(H7), C6(H6), C13(H13), C12(H12), C10(H10), C9(H9),
  C37(H37), C38(H38), C40(H40), C41(H41), C34(H34), C35(H35), C31(H31),
 C32(H32), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.20339(3) -0.507460(10) 0.472855(17) 0.02009(10) Uani 1 d . . . U
Tb2 Tb -0.05521(4) 0.027657(10) 0.585696(18) 0.02542(11) Uani 1 d . . . U
O8 O 0.3481(5) -0.24255(15) 0.7146(3) 0.0296(10) Uani 1 d . . . U
O6 O 0.1702(8) -0.44437(19) 0.5465(4) 0.0670(17) Uani 1 d . . . U
O7 O -0.0462(7) -0.42568(18) 0.5630(3) 0.0477(13) Uani 1 d . . . U
O9 O 0.1197(6) -0.02844(16) 0.6759(3) 0.0387(11) Uani 1 d . . . U
O10 O 0.1043(5) -0.04011(15) 0.5511(3) 0.0276(10) Uani 1 d . . . U
O1 O 0.6297(5) -0.77596(16) 0.5544(3) 0.0378(12) Uani 1 d . . . U
O5 O 0.3983(6) -0.56123(19) 0.4994(5) 0.0651(17) Uani 1 d . . . U
O4 O 0.6480(6) -0.55025(16) 0.5546(3) 0.0378(12) Uani 1 d . . . U
O2 O 0.2039(6) -0.95864(17) 0.4682(3) 0.0379(12) Uani 1 d . . . U
O3 O 0.1662(5) -0.93573(16) 0.5796(3) 0.0332(11) Uani 1 d . . . U
O13 O -0.2456(6) -0.28632(17) 0.1728(3) 0.0398(12) Uani 1 d . . . U
O11 O -0.0123(8) -0.4719(2) 0.3848(5) 0.0773(19) Uani 1 d . . . U
O12 O -0.2270(8) -0.4583(2) 0.4044(3) 0.0659(17) Uani 1 d . . . U
O15 O -0.0667(7) -0.07337(16) 0.2898(3) 0.0433(14) Uani 1 d . . . U
O14 O 0.0918(6) -0.11152(16) 0.3956(3) 0.0371(12) Uani 1 d . . . U
O18 O 0.2163(9) -0.5239(2) 0.3424(4) 0.081(2) Uani 1 d . . . U
H18A H 0.2420 -0.4981 0.3219 0.121 Uiso 1 d . . R .
H18B H 0.1264 -0.5338 0.3081 0.121 Uiso 1 d . . R .
O16 O -0.1660(10) 0.0080(3) 0.6829(5) 0.091(2) Uani 1 d . . . U
O17 O -0.3223(7) 0.0504(2) 0.5322(5) 0.082(2) Uani 1 d . . . U
H17A H -0.3759 0.0383 0.5617 0.122 Uiso 1 d . . R .
H17B H -0.3364 0.0829 0.5311 0.122 Uiso 1 d . . R .
C22 C 0.2881(7) -0.1977(2) 0.6881(4) 0.0216(12) Uani 1 d . . . U
C23 C 0.3115(8) -0.1639(2) 0.7475(4) 0.0277(14) Uani 1 d . . . U
H23 H 0.3570 -0.1715 0.7994 0.033 Uiso 1 calc . . R .
C24 C 0.2642(8) -0.1179(2) 0.7268(4) 0.0263(14) Uani 1 d . . . U
H24 H 0.2769 -0.0944 0.7666 0.032 Uiso 1 calc . . R .
C25 C 0.1952(7) -0.1045(2) 0.6454(4) 0.0233(12) Uani 1 d . . . U
C26 C 0.1751(7) -0.1389(2) 0.5859(4) 0.0246(13) Uani 1 d . . . U
H26 H 0.1330 -0.1314 0.5334 0.030 Uiso 1 calc . . R .
C27 C 0.2204(8) -0.1860(2) 0.6071(4) 0.0262(14) Uani 1 d . . . U
H27 H 0.2063 -0.2099 0.5682 0.031 Uiso 1 calc . . R .
C19 C 0.2766(7) -0.2830(2) 0.6719(4) 0.0219(12) Uani 1 d . . . U
C20 C 0.1207(7) -0.2899(2) 0.6438(4) 0.0266(13) Uani 1 d . . . U
H20 H 0.0590 -0.2644 0.6489 0.032 Uiso 1 calc . . R .
C21 C 0.0592(7) -0.3325(2) 0.6096(4) 0.0264(13) Uani 1 d . . . U
H21 H -0.0399 -0.3356 0.5925 0.032 Uiso 1 calc . . R .
C16 C 0.1537(8) -0.3694(2) 0.6028(4) 0.0266(13) Uani 1 d . . . U
C17 C 0.3100(8) -0.3616(2) 0.6296(4) 0.0317(14) Uani 1 d . . . U
H17 H 0.3723 -0.3866 0.6224 0.038 Uiso 1 calc . . R .
C18 C 0.3728(8) -0.3188(2) 0.6654(4) 0.0308(14) Uani 1 d . . . U
H18 H 0.4717 -0.3156 0.6831 0.037 Uiso 1 calc . . R .
C15 C 0.0866(10) -0.4164(2) 0.5677(4) 0.0377(15) Uani 1 d . . . U
C28 C 0.1390(8) -0.0551(2) 0.6235(4) 0.0266(12) Uani 1 d . . . U
C5 C 0.5193(8) -0.8107(2) 0.5464(4) 0.0302(14) Uani 1 d . . . U
C4 C 0.4575(9) -0.8178(3) 0.6052(5) 0.0441(19) Uani 1 d . . . U
H4 H 0.4751 -0.7988 0.6512 0.053 Uiso 1 calc . . R .
C3 C 0.3589(10) -0.8564(3) 0.5984(4) 0.044(2) Uani 1 d . . . U
H3 H 0.3116 -0.8615 0.6421 0.052 Uiso 1 calc . . R .
C2 C 0.3245(7) -0.8877(2) 0.5332(4) 0.0274(14) Uani 1 d . . . U
C7 C 0.3844(8) -0.8793(2) 0.4747(4) 0.0321(15) Uani 1 d . . . U
H7 H 0.3657 -0.8977 0.4281 0.039 Uiso 1 calc . . R .
C6 C 0.4815(8) -0.8409(2) 0.4808(5) 0.0342(16) Uani 1 d . . . U
H6 H 0.5256 -0.8351 0.4360 0.041 Uiso 1 calc . . R .
C8 C 0.5947(7) -0.7279(2) 0.5501(4) 0.0227(12) Uani 1 d . . . U
C13 C 0.4514(7) -0.7090(2) 0.5363(3) 0.0205(12) Uani 1 d . . . U
H13 H 0.3719 -0.7293 0.5321 0.025 Uiso 1 calc . . R .
C12 C 0.4319(7) -0.6598(2) 0.5293(4) 0.0215(12) Uani 1 d . . . U
H12 H 0.3392 -0.6470 0.5182 0.026 Uiso 1 calc . . R .
C11 C 0.5543(7) -0.6295(2) 0.5393(3) 0.0190(11) Uani 1 d . . . U
C10 C 0.6989(7) -0.6490(2) 0.5555(4) 0.0241(12) Uani 1 d . . . U
H10 H 0.7786 -0.6287 0.5633 0.029 Uiso 1 calc . . R .
C9 C 0.7184(7) -0.6981(2) 0.5593(4) 0.0291(14) Uani 1 d . . . U
H9 H 0.8109 -0.7113 0.5678 0.035 Uiso 1 calc . . R .
C14 C 0.5305(8) -0.5767(2) 0.5303(4) 0.0279(13) Uani 1 d . . . U
C1 C 0.2229(8) -0.9305(2) 0.5262(4) 0.0267(14) Uani 1 d . . . U
C36 C -0.1851(8) -0.2450(2) 0.2135(4) 0.0298(14) Uani 1 d . . . U
C37 C -0.0669(9) -0.2440(3) 0.2886(4) 0.044(2) Uani 1 d . . . U
H37 H -0.0320 -0.2728 0.3118 0.053 Uiso 1 calc . . R .
C38 C -0.0097(9) -0.2008(2) 0.3233(4) 0.0379(17) Uani 1 d . . . U
H38 H 0.0628 -0.1999 0.3683 0.046 Uiso 1 calc . . R .
C39 C -0.0708(8) -0.1584(2) 0.2849(4) 0.0273(13) Uani 1 d . . . U
C40 C -0.1893(8) -0.1600(2) 0.2099(4) 0.0281(13) Uani 1 d . . . U
H40 H -0.2252 -0.1313 0.1869 0.034 Uiso 1 calc . . R .
C41 C -0.2456(7) -0.2031(2) 0.1747(4) 0.0272(13) Uani 1 d . . . U
H41 H -0.3172 -0.2040 0.1293 0.033 Uiso 1 calc . . R .
C33 C -0.2199(8) -0.3276(2) 0.2197(4) 0.0262(13) Uani 1 d . . . U
C34 C -0.1101(8) -0.3596(3) 0.2195(4) 0.0389(17) Uani 1 d . . . U
H34 H -0.0472 -0.3539 0.1831 0.047 Uiso 1 calc . . R .
C35 C -0.0827(9) -0.3995(3) 0.2677(4) 0.0378(17) Uani 1 d . . . U
H35 H -0.0037 -0.4192 0.2650 0.045 Uiso 1 calc . . R .
C30 C -0.1693(8) -0.4078(2) 0.3151(4) 0.0272(13) Uani 1 d . . . U
C31 C -0.2826(8) -0.3756(3) 0.3126(4) 0.0364(16) Uani 1 d . . . U
H31 H -0.3492 -0.3820 0.3466 0.044 Uiso 1 calc . . R .
C32 C -0.3078(8) -0.3348(3) 0.2654(4) 0.0370(17) Uani 1 d . . . U
H32 H -0.3854 -0.3145 0.2681 0.044 Uiso 1 calc . . R .
C29 C -0.1307(10) -0.4489(3) 0.3707(5) 0.0439(16) Uani 1 d . . . U
C42 C -0.0097(8) -0.1118(2) 0.3257(4) 0.0313(14) Uani 1 d . . . U
N1 N -0.4081(11) 0.0109(4) 0.7001(6) 0.105(4) Uani 1 d . . D U
C45 C -0.4797(12) -0.0182(4) 0.6360(9) 0.108(5) Uani 1 d . . D U
H45A H -0.5234 -0.0452 0.6581 0.161 Uiso 1 calc . . R .
H45B H -0.4107 -0.0293 0.6038 0.161 Uiso 1 calc . . R .
H45C H -0.5531 0.0002 0.6031 0.161 Uiso 1 calc . . R .
C44 C -0.4976(16) 0.0286(6) 0.7529(11) 0.145(7) Uani 1 d . . D U
H44A H -0.5721 0.0482 0.7234 0.218 Uiso 1 calc . . R .
H44B H -0.4409 0.0473 0.7944 0.218 Uiso 1 calc . . R .
H44C H -0.5411 0.0023 0.7769 0.218 Uiso 1 calc . . R .
C43 C -0.2739(16) 0.0280(6) 0.7070(11) 0.147(6) Uani 1 d . . . U
H43 H -0.2571 0.0576 0.7319 0.177 Uiso 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
Tb1 O6 2.206(5) . ?
Tb1 O7 2.396(5) 3_546 ?
Tb1 O5 2.351(5) . ?
Tb1 O4 2.229(4) 3_646 ?
Tb1 O11 2.507(6) . ?
Tb1 O12 2.251(6) 3_546 ?
Tb1 O18 2.262(5) . ?
Tb2 Tb2 3.5673(6) 3_556 ?
Tb2 O9 2.575(5) . ?
Tb2 O10 2.296(4) 3_556 ?
Tb2 O10 2.539(4) . ?
Tb2 O2 2.465(5) 3_546 ?
Tb2 O3 2.330(5) 1_565 ?
Tb2 O15 2.557(5) 3_556 ?
Tb2 O14 2.398(5) 3_556 ?
Tb2 O16 2.145(6) . ?
Tb2 O17 2.595(7) . ?
Tb2 C28 2.949(7) . ?
Tb2 C42 2.797(7) 3_556 ?
O8 C22 1.416(7) . ?
O8 C19 1.444(7) . ?
O6 C15 1.201(9) . ?
O7 Tb1 2.396(5) 3_546 ?
O7 C15 1.261(10) . ?
O9 C28 1.190(8) . ?
O10 Tb2 2.296(4) 3_556 ?
O10 C28 1.277(7) . ?
O1 C5 1.409(8) . ?
O1 C8 1.383(7) . ?
O5 C14 1.334(9) . ?
O4 Tb1 2.229(4) 3_646 ?
O4 C14 1.333(8) . ?
O2 Tb2 2.465(5) 3_546 ?
O2 C1 1.243(8) . ?
O3 Tb2 2.330(5) 1_545 ?
O3 C1 1.124(8) . ?
O13 C36 1.413(8) . ?
O13 C33 1.395(8) . ?
O11 C29 1.270(11) . ?
O12 Tb1 2.251(6) 3_546 ?
O12 C29 1.171(11) . ?
O15 Tb2 2.557(5) 3_556 ?
O15 C42 1.303(8) . ?
O14 Tb2 2.398(5) 3_556 ?
O14 C42 1.385(9) . ?
O18 H18A 0.8513 . ?
O18 H18B 0.9794 . ?
O16 C43 1.278(15) . ?
O17 H17A 0.8327 . ?
O17 H17B 0.9187 . ?
C22 C23 1.364(9) . ?
C22 C27 1.442(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.463(9) . ?
C25 C26 1.378(9) . ?
C25 C28 1.503(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.411(9) . ?
C27 H27 0.9300 . ?
C19 C20 1.472(9) . ?
C19 C18 1.364(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.406(9) . ?
C21 H21 0.9300 . ?
C21 C16 1.376(9) . ?
C16 C17 1.476(10) . ?
C16 C15 1.533(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.422(10) . ?
C18 H18 0.9300 . ?
C5 C4 1.240(10) . ?
C5 C6 1.389(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.414(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.398(10) . ?
C2 C7 1.232(9) . ?
C2 C1 1.521(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.398(10) . ?
C6 H6 0.9300 . ?
C8 C13 1.426(9) . ?
C8 C9 1.414(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.414(9) . ?
C11 C10 1.445(9) . ?
C11 C14 1.497(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(9) . ?
C9 H9 0.9300 . ?
C36 C37 1.537(10) . ?
C36 C41 1.414(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.410(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.423(9) . ?
C39 C40 1.538(10) . ?
C39 C42 1.539(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.407(10) . ?
C41 H41 0.9300 . ?
C33 C34 1.363(10) . ?
C33 C32 1.232(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(10) . ?
C35 H35 0.9300 . ?
C35 C30 1.248(10) . ?
C30 C31 1.388(10) . ?
C30 C29 1.488(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(10) . ?
C32 H32 0.9300 . ?
C42 Tb2 2.797(7) 3_556 ?
N1 C45 1.427(8) . ?
N1 C44 1.406(8) . ?
N1 C43 1.333(15) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43 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
O6 Tb1 O7 128.9(2) . 3_546 ?
O6 Tb1 O5 125.5(3) . . ?
O6 Tb1 O4 71.8(2) . 3_646 ?
O6 Tb1 O11 80.8(3) . . ?
O6 Tb1 O12 80.1(2) . 3_546 ?
O6 Tb1 O18 137.8(2) . . ?
O7 Tb1 O11 76.00(19) 3_546 . ?
O5 Tb1 O7 88.6(2) . 3_546 ?
O5 Tb1 O11 153.1(3) . . ?
O4 Tb1 O7 153.16(18) 3_646 3_546 ?
O4 Tb1 O5 90.59(19) 3_646 . ?
O4 Tb1 O11 93.5(2) 3_646 . ?
O4 Tb1 O12 121.8(2) 3_646 3_546 ?
O4 Tb1 O18 79.2(2) 3_646 . ?
O12 Tb1 O7 82.1(2) 3_546 3_546 ?
O12 Tb1 O5 66.2(3) 3_546 . ?
O12 Tb1 O11 131.2(3) 3_546 . ?
O12 Tb1 O18 142.0(2) 3_546 . ?
O18 Tb1 O7 74.0(2) . 3_546 ?
O18 Tb1 O5 83.8(3) . . ?
O18 Tb1 O11 71.0(3) . . ?
O9 Tb2 Tb2 88.33(10) . 3_556 ?
O9 Tb2 O17 146.9(2) . . ?
O9 Tb2 C28 23.67(15) . . ?
O9 Tb2 C42 97.86(18) . 3_556 ?
O10 Tb2 Tb2 45.15(11) 3_556 3_556 ?
O10 Tb2 Tb2 39.89(9) . 3_556 ?
O10 Tb2 O9 133.33(15) 3_556 . ?
O10 Tb2 O9 48.58(14) . . ?
O10 Tb2 O10 85.04(16) 3_556 . ?
O10 Tb2 O2 75.05(16) 3_556 3_546 ?
O10 Tb2 O3 85.63(16) 3_556 1_565 ?
O10 Tb2 O15 137.16(15) 3_556 3_556 ?
O10 Tb2 O15 111.07(16) . 3_556 ?
O10 Tb2 O14 88.47(15) 3_556 3_556 ?
O10 Tb2 O17 65.9(2) 3_556 . ?
O10 Tb2 O17 132.36(19) . . ?
O10 Tb2 C28 25.55(15) . . ?
O10 Tb2 C28 110.53(16) 3_556 . ?
O10 Tb2 C42 113.32(17) 3_556 3_556 ?
O10 Tb2 C42 131.65(19) . 3_556 ?
O2 Tb2 Tb2 65.47(10) 3_546 3_556 ?
O2 Tb2 O9 90.37(17) 3_546 . ?
O2 Tb2 O10 69.51(16) 3_546 . ?
O2 Tb2 O15 147.40(15) 3_546 3_556 ?
O2 Tb2 O17 67.02(19) 3_546 . ?
O2 Tb2 C28 75.91(18) 3_546 . ?
O2 Tb2 C42 156.19(18) 3_546 3_556 ?
O3 Tb2 Tb2 77.16(11) 1_565 3_556 ?
O3 Tb2 O9 78.94(17) 1_565 . ?
O3 Tb2 O10 75.91(16) 1_565 . ?
O3 Tb2 O2 141.42(16) 1_565 3_546 ?
O3 Tb2 O15 62.25(16) 1_565 3_556 ?
O3 Tb2 O14 73.94(17) 1_565 3_556 ?
O3 Tb2 O17 133.8(2) 1_565 . ?
O3 Tb2 C28 80.32(17) 1_565 . ?
O3 Tb2 C42 62.36(18) 1_565 3_556 ?
O15 Tb2 Tb2 136.71(13) 3_556 3_556 ?
O15 Tb2 O9 70.51(15) 3_556 . ?
O15 Tb2 O17 115.9(2) 3_556 . ?
O15 Tb2 C28 92.21(17) 3_556 . ?
O15 Tb2 C42 27.71(18) 3_556 3_556 ?
O14 Tb2 Tb2 126.60(11) 3_556 3_556 ?
O14 Tb2 O9 127.53(16) 3_556 . ?
O14 Tb2 O10 149.54(16) 3_556 . ?
O14 Tb2 O2 136.86(18) 3_556 3_546 ?
O14 Tb2 O15 57.18(16) 3_556 3_556 ?
O14 Tb2 O17 69.9(2) 3_556 . ?
O14 Tb2 C28 146.68(18) 3_556 . ?
O14 Tb2 C42 29.67(19) 3_556 3_556 ?
O16 Tb2 Tb2 138.0(2) . 3_556 ?
O16 Tb2 O9 74.7(3) . . ?
O16 Tb2 O10 111.0(2) . . ?
O16 Tb2 O10 139.3(3) . 3_556 ?
O16 Tb2 O2 76.4(3) . 3_546 ?
O16 Tb2 O3 133.7(3) . 1_565 ?
O16 Tb2 O15 73.3(3) . 3_556 ?
O16 Tb2 O14 93.1(2) . 3_556 ?
O16 Tb2 O17 76.6(3) . . ?
O16 Tb2 C28 89.6(3) . . ?
O16 Tb2 C42 84.3(2) . 3_556 ?
O17 Tb2 Tb2 102.52(17) . 3_556 ?
O17 Tb2 C28 142.5(2) . . ?
O17 Tb2 C42 95.3(2) . 3_556 ?
C28 Tb2 Tb2 65.40(12) . 3_556 ?
C42 Tb2 Tb2 136.70(13) 3_556 3_556 ?
C42 Tb2 C28 118.2(2) 3_556 . ?
C22 O8 C19 114.2(5) . . ?
C15 O6 Tb1 147.7(7) . . ?
C15 O7 Tb1 137.4(5) . 3_546 ?
C28 O9 Tb2 96.0(4) . . ?
Tb2 O10 Tb2 94.96(16) 3_556 . ?
C28 O10 Tb2 168.9(4) . 3_556 ?
C28 O10 Tb2 95.5(4) . . ?
C8 O1 C5 120.0(5) . . ?
C14 O5 Tb1 157.5(5) . . ?
C14 O4 Tb1 148.2(4) . 3_646 ?
C1 O2 Tb2 141.6(4) . 3_546 ?
C1 O3 Tb2 129.2(5) . 1_545 ?
C33 O13 C36 112.6(5) . . ?
C29 O11 Tb1 154.9(7) . . ?
C29 O12 Tb1 124.8(6) . 3_546 ?
C42 O15 Tb2 86.5(4) . 3_556 ?
C42 O14 Tb2 91.4(4) . 3_556 ?
Tb1 O18 H18A 106.4 . . ?
Tb1 O18 H18B 116.8 . . ?
H18A O18 H18B 105.9 . . ?
C43 O16 Tb2 129.4(11) . . ?
Tb2 O17 H17A 109.6 . . ?
Tb2 O17 H17B 112.2 . . ?
H17A O17 H17B 108.5 . . ?
O8 C22 C27 126.0(5) . . ?
C23 C22 O8 112.0(5) . . ?
C23 C22 C27 121.8(6) . . ?
C22 C23 H23 121.6 . . ?
C22 C23 C24 116.9(6) . . ?
C24 C23 H23 121.6 . . ?
C23 C24 H24 118.5 . . ?
C23 C24 C25 123.0(6) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C28 123.1(5) . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 C28 117.6(6) . . ?
C25 C26 H26 121.0 . . ?
C25 C26 C27 117.9(6) . . ?
C27 C26 H26 121.0 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
O8 C19 C20 128.1(5) . . ?
C18 C19 O8 110.9(6) . . ?
C18 C19 C20 120.8(6) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 C19 124.1(6) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 H21 121.8 . . ?
C16 C21 C20 116.3(6) . . ?
C16 C21 H21 121.8 . . ?
C21 C16 C17 118.9(6) . . ?
C21 C16 C15 116.5(6) . . ?
C17 C16 C15 124.6(6) . . ?
C16 C17 H17 117.5 . . ?
C18 C17 C16 125.1(6) . . ?
C18 C17 H17 117.5 . . ?
C19 C18 C17 114.7(6) . . ?
C19 C18 H18 122.6 . . ?
C17 C18 H18 122.6 . . ?
O6 C15 O7 122.2(7) . . ?
O6 C15 C16 115.2(8) . . ?
O7 C15 C16 122.6(7) . . ?
O9 C28 Tb2 60.3(4) . . ?
O9 C28 O10 116.9(6) . . ?
O9 C28 C25 119.0(6) . . ?
O10 C28 Tb2 59.0(3) . . ?
O10 C28 C25 124.0(6) . . ?
C25 C28 Tb2 162.5(5) . . ?
C4 C5 O1 117.7(7) . . ?
C4 C5 C6 116.2(7) . . ?
C6 C5 O1 125.8(6) . . ?
C5 C4 H4 121.9 . . ?
C5 C4 C3 116.2(7) . . ?
C3 C4 H4 121.9 . . ?
C4 C3 H3 116.3 . . ?
C2 C3 C4 127.4(7) . . ?
C2 C3 H3 116.3 . . ?
C3 C2 C1 127.9(6) . . ?
C7 C2 C3 115.3(7) . . ?
C7 C2 C1 116.7(6) . . ?
C2 C7 H7 121.2 . . ?
C2 C7 C6 117.6(7) . . ?
C6 C7 H7 121.2 . . ?
C5 C6 C7 127.2(7) . . ?
C5 C6 H6 116.4 . . ?
C7 C6 H6 116.4 . . ?
O1 C8 C13 125.2(6) . . ?
O1 C8 C9 112.5(6) . . ?
C9 C8 C13 122.2(6) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 C8 119.1(6) . . ?
C12 C13 H13 120.4 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.5(6) . . ?
C11 C12 H12 120.3 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 C14 118.4(6) . . ?
C10 C11 C14 120.8(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
O5 C14 C11 118.1(6) . . ?
O4 C14 O5 127.4(6) . . ?
O4 C14 C11 114.4(6) . . ?
O2 C1 C2 124.5(6) . . ?
O3 C1 O2 121.2(6) . . ?
O3 C1 C2 114.3(6) . . ?
O13 C36 C37 126.2(6) . . ?
O13 C36 C41 110.8(6) . . ?
C41 C36 C37 123.0(6) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(6) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 122.3 . . ?
C37 C38 C39 115.4(7) . . ?
C39 C38 H38 122.3 . . ?
C38 C39 C40 122.1(6) . . ?
C38 C39 C42 114.2(6) . . ?
C40 C39 C42 123.7(6) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(6) . . ?
C41 C40 H40 118.7 . . ?
C36 C41 H41 122.5 . . ?
C40 C41 C36 114.9(6) . . ?
C40 C41 H41 122.5 . . ?
C34 C33 O13 127.1(6) . . ?
C32 C33 O13 114.6(7) . . ?
C32 C33 C34 118.3(7) . . ?
C33 C34 H34 116.6 . . ?
C33 C34 C35 126.8(7) . . ?
C35 C34 H34 116.6 . . ?
C34 C35 H35 121.7 . . ?
C30 C35 C34 116.6(7) . . ?
C30 C35 H35 121.7 . . ?
C35 C30 C31 115.7(6) . . ?
C35 C30 C29 115.3(7) . . ?
C31 C30 C29 128.8(7) . . ?
C30 C31 H31 116.2 . . ?
C32 C31 C30 127.6(7) . . ?
C32 C31 H31 116.2 . . ?
C33 C32 C31 115.0(7) . . ?
C33 C32 H32 122.5 . . ?
C31 C32 H32 122.5 . . ?
O11 C29 C30 128.5(8) . . ?
O12 C29 O11 121.0(8) . . ?
O12 C29 C30 110.5(8) . . ?
O15 C42 Tb2 65.8(4) . 3_556 ?
O15 C42 O14 124.1(6) . . ?
O15 C42 C39 113.4(6) . . ?
O14 C42 Tb2 59.0(3) . 3_556 ?
O14 C42 C39 122.4(6) . . ?
C39 C42 Tb2 169.2(4) . 3_556 ?
C44 N1 C45 114.9(11) . . ?
C43 N1 C45 126.2(11) . . ?
C43 N1 C44 118.0(11) . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C43 N1 126.8(14) . . ?
O16 C43 H43 116.6 . . ?
N1 C43 H43 116.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O6 C15 O7 21.2(14) . . . . ?
Tb1 O6 C15 C16 -160.4(7) . . . . ?
Tb1 O7 C15 O6 5.2(12) 3_546 . . . ?
Tb1 O7 C15 C16 -173.2(4) 3_546 . . . ?
Tb1 O5 C14 O4 -22.8(18) . . . . ?
Tb1 O5 C14 C11 157.6(10) . . . . ?
Tb1 O4 C14 O5 -51.6(11) 3_646 . . . ?
Tb1 O4 C14 C11 128.1(7) 3_646 . . . ?
Tb1 O11 C29 O12 -50.5(17) . . . . ?
Tb1 O11 C29 C30 127.7(11) . . . . ?
Tb1 O12 C29 O11 26.2(12) 3_546 . . . ?
Tb1 O12 C29 C30 -152.3(5) 3_546 . . . ?
Tb2 Tb2 O9 C28 -13.9(4) 3_556 . . . ?
Tb2 Tb2 O10 C28 -176.2(4) 3_556 . . . ?
Tb2 Tb2 O16 C43 -128.6(10) 3_556 . . . ?
Tb2 Tb2 C28 O9 164.7(5) 3_556 . . . ?
Tb2 Tb2 C28 O10 2.7(3) 3_556 . . . ?
Tb2 Tb2 C28 C25 -102.5(14) 3_556 . . . ?
Tb2 O9 C28 O10 17.2(7) . . . . ?
Tb2 O9 C28 C25 -159.9(5) . . . . ?
Tb2 O10 C28 Tb2 -160(2) 3_556 . . . ?
Tb2 O10 C28 O9 -17.5(7) . . . . ?
Tb2 O10 C28 O9 -177.4(19) 3_556 . . . ?
Tb2 O10 C28 C25 159.5(6) . . . . ?
Tb2 O10 C28 C25 0(3) 3_556 . . . ?
Tb2 O2 C1 O3 7.1(12) 3_546 . . . ?
Tb2 O2 C1 C2 -174.5(5) 3_546 . . . ?
Tb2 O3 C1 O2 -28.0(10) 1_545 . . . ?
Tb2 O3 C1 C2 153.5(4) 1_545 . . . ?
Tb2 O15 C42 O14 -9.4(6) 3_556 . . . ?
Tb2 O15 C42 C39 168.2(5) 3_556 . . . ?
Tb2 O14 C42 O15 10.0(7) 3_556 . . . ?
Tb2 O14 C42 C39 -167.3(5) 3_556 . . . ?
Tb2 O16 C43 N1 110.1(19) . . . . ?
O8 C22 C23 C24 176.6(6) . . . . ?
O8 C22 C27 C26 -174.6(6) . . . . ?
O8 C19 C20 C21 -173.4(6) . . . . ?
O8 C19 C18 C17 175.5(5) . . . . ?
O6 Tb1 O5 C14 -21.9(14) . . . . ?
O6 Tb1 O11 C29 -32.3(13) . . . . ?
O7 Tb1 O6 C15 -32.0(11) 3_546 . . . ?
O7 Tb1 O5 C14 -160.9(13) 3_546 . . . ?
O7 Tb1 O11 C29 101.8(13) 3_546 . . . ?
O9 Tb2 O10 Tb2 -174.3(3) . . . 3_556 ?
O9 Tb2 O10 C28 9.5(4) . . . . ?
O9 Tb2 O16 C43 161.9(12) . . . . ?
O9 Tb2 C28 O10 -162.1(7) . . . . ?
O9 Tb2 C28 C25 92.8(15) . . . . ?
O10 Tb2 O9 C28 -10.2(4) . . . . ?
O10 Tb2 O9 C28 -18.0(5) 3_556 . . . ?
O10 Tb2 O10 Tb2 0.0 3_556 . . 3_556 ?
O10 Tb2 O10 C28 -176.2(4) 3_556 . . . ?
O10 Tb2 O16 C43 -57.5(13) 3_556 . . . ?
O10 Tb2 O16 C43 -165.2(11) . . . . ?
O10 Tb2 C28 O9 162.1(7) . . . . ?
O10 Tb2 C28 O9 166.1(4) 3_556 . . . ?
O10 Tb2 C28 O10 4.0(5) 3_556 . . . ?
O10 Tb2 C28 C25 -101.2(14) 3_556 . . . ?
O10 Tb2 C28 C25 -105.2(15) . . . . ?
O1 C5 C4 C3 -173.2(7) . . . . ?
O1 C5 C6 C7 172.1(7) . . . . ?
O1 C8 C13 C12 -176.8(6) . . . . ?
O1 C8 C9 C10 179.4(6) . . . . ?
O5 Tb1 O6 C15 -154.5(9) . . . . ?
O5 Tb1 O11 C29 158.6(11) . . . . ?
O4 Tb1 O6 C15 128.3(10) 3_646 . . . ?
O4 Tb1 O5 C14 46.0(13) 3_646 . . . ?
O4 Tb1 O11 C29 -103.2(13) 3_646 . . . ?
O2 Tb2 O9 C28 51.6(4) 3_546 . . . ?
O2 Tb2 O10 Tb2 75.88(17) 3_546 . . 3_556 ?
O2 Tb2 O10 C28 -100.3(4) 3_546 . . . ?
O2 Tb2 O16 C43 -103.9(12) 3_546 . . . ?
O2 Tb2 C28 O9 -126.1(4) 3_546 . . . ?
O2 Tb2 C28 O10 71.8(4) 3_546 . . . ?
O2 Tb2 C28 C25 -33.4(14) 3_546 . . . ?
O3 Tb2 O9 C28 -91.1(4) 1_565 . . . ?
O3 Tb2 O10 Tb2 -86.73(17) 1_565 . . 3_556 ?
O3 Tb2 O10 C28 97.1(4) 1_565 . . . ?
O3 Tb2 O16 C43 104.4(12) 1_565 . . . ?
O3 Tb2 C28 O9 84.5(4) 1_565 . . . ?
O3 Tb2 C28 O10 -77.5(4) 1_565 . . . ?
O3 Tb2 C28 C25 177.3(14) 1_565 . . . ?
O13 C36 C37 C38 177.8(7) . . . . ?
O13 C36 C41 C40 -178.5(5) . . . . ?
O13 C33 C34 C35 177.8(7) . . . . ?
O13 C33 C32 C31 -179.6(6) . . . . ?
O11 Tb1 O6 C15 31.5(10) . . . . ?
O11 Tb1 O5 C14 144.9(12) . . . . ?
O12 Tb1 O6 C15 -103.3(10) 3_546 . . . ?
O12 Tb1 O5 C14 -78.8(13) 3_546 . . . ?
O12 Tb1 O11 C29 35.8(14) 3_546 . . . ?
O15 Tb2 O9 C28 -155.4(5) 3_556 . . . ?
O15 Tb2 O10 Tb2 -139.06(15) 3_556 . . 3_556 ?
O15 Tb2 O10 C28 44.7(4) 3_556 . . . ?
O15 Tb2 O16 C43 88.1(12) 3_556 . . . ?
O15 Tb2 C28 O9 23.2(4) 3_556 . . . ?
O15 Tb2 C28 O10 -138.9(4) 3_556 . . . ?
O15 Tb2 C28 C25 115.9(14) 3_556 . . . ?
O14 Tb2 O9 C28 -150.7(4) 3_556 . . . ?
O14 Tb2 O10 Tb2 -78.4(3) 3_556 . . 3_556 ?
O14 Tb2 O10 C28 105.4(4) 3_556 . . . ?
O14 Tb2 O16 C43 33.8(12) 3_556 . . . ?
O14 Tb2 C28 O9 44.9(6) 3_556 . . . ?
O14 Tb2 C28 O10 -117.1(4) 3_556 . . . ?
O14 Tb2 C28 C25 137.7(13) 3_556 . . . ?
O18 Tb1 O6 C15 79.4(10) . . . . ?
O18 Tb1 O5 C14 125.0(13) . . . . ?
O18 Tb1 O11 C29 179.5(13) . . . . ?
O16 Tb2 O9 C28 127.3(5) . . . . ?
O16 Tb2 O10 Tb2 141.5(3) . . . 3_556 ?
O16 Tb2 O10 C28 -34.7(5) . . . . ?
O16 Tb2 C28 O9 -50.1(5) . . . . ?
O16 Tb2 C28 O10 147.9(4) . . . . ?
O16 Tb2 C28 C25 42.7(14) . . . . ?
O17 Tb2 O9 C28 96.8(5) . . . . ?
O17 Tb2 O10 Tb2 50.7(3) . . . 3_556 ?
O17 Tb2 O10 C28 -125.5(4) . . . . ?
O17 Tb2 O16 C43 -34.7(11) . . . . ?
O17 Tb2 C28 O9 -117.1(5) . . . . ?
O17 Tb2 C28 O10 80.9(5) . . . . ?
O17 Tb2 C28 C25 -24.3(16) . . . . ?
C22 O8 C19 C20 -38.7(8) . . . . ?
C22 O8 C19 C18 146.8(5) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C23 C22 C27 C26 -0.1(10) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C23 C24 C25 C28 177.7(6) . . . . ?
C24 C25 C26 C27 1.1(9) . . . . ?
C24 C25 C28 Tb2 -100.0(15) . . . . ?
C24 C25 C28 O9 -17.1(10) . . . . ?
C24 C25 C28 O10 166.0(6) . . . . ?
C25 C26 C27 C22 -1.2(10) . . . . ?
C26 C25 C28 Tb2 77.6(15) . . . . ?
C26 C25 C28 O9 160.4(7) . . . . ?
C26 C25 C28 O10 -16.5(10) . . . . ?
C27 C22 C23 C24 1.4(10) . . . . ?
C19 O8 C22 C23 153.5(5) . . . . ?
C19 O8 C22 C27 -31.5(8) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C20 C19 C18 C17 0.5(9) . . . . ?
C20 C21 C16 C17 -1.4(9) . . . . ?
C20 C21 C16 C15 178.4(6) . . . . ?
C21 C16 C17 C18 2.6(10) . . . . ?
C21 C16 C15 O6 164.9(6) . . . . ?
C21 C16 C15 O7 -16.6(9) . . . . ?
C16 C17 C18 C19 -2.1(10) . . . . ?
C17 C16 C15 O6 -15.4(10) . . . . ?
C17 C16 C15 O7 163.1(6) . . . . ?
C18 C19 C20 C21 0.5(10) . . . . ?
C15 C16 C17 C18 -177.1(6) . . . . ?
C28 Tb2 O10 Tb2 176.2(4) . . . 3_556 ?
C28 Tb2 O16 C43 -179.5(12) . . . . ?
C28 C25 C26 C27 -176.6(6) . . . . ?
C5 O1 C8 C13 -1.2(9) . . . . ?
C5 O1 C8 C9 180.0(6) . . . . ?
C5 C4 C3 C2 0.8(14) . . . . ?
C4 C5 C6 C7 -1.8(12) . . . . ?
C4 C3 C2 C7 -2.5(13) . . . . ?
C4 C3 C2 C1 177.5(8) . . . . ?
C3 C2 C7 C6 1.9(11) . . . . ?
C3 C2 C1 O2 -175.4(8) . . . . ?
C3 C2 C1 O3 3.0(11) . . . . ?
C2 C7 C6 C5 0.0(12) . . . . ?
C7 C2 C1 O2 4.6(11) . . . . ?
C7 C2 C1 O3 -176.9(7) . . . . ?
C6 C5 C4 C3 1.2(12) . . . . ?
C8 O1 C5 C4 -77.0(9) . . . . ?
C8 O1 C5 C6 109.2(8) . . . . ?
C8 C13 C12 C11 -2.6(8) . . . . ?
C13 C8 C9 C10 0.5(10) . . . . ?
C13 C12 C11 C10 0.8(8) . . . . ?
C13 C12 C11 C14 179.2(5) . . . . ?
C12 C11 C10 C9 1.6(9) . . . . ?
C12 C11 C14 O5 -11.8(8) . . . . ?
C12 C11 C14 O4 168.5(5) . . . . ?
C11 C10 C9 C8 -2.2(9) . . . . ?
C10 C11 C14 O5 166.5(6) . . . . ?
C10 C11 C14 O4 -13.2(8) . . . . ?
C9 C8 C13 C12 2.0(9) . . . . ?
C14 C11 C10 C9 -176.6(6) . . . . ?
C1 C2 C7 C6 -178.1(6) . . . . ?
C36 O13 C33 C34 -94.9(8) . . . . ?
C36 O13 C33 C32 85.1(8) . . . . ?
C36 C37 C38 C39 1.0(12) . . . . ?
C37 C36 C41 C40 0.1(10) . . . . ?
C37 C38 C39 C40 -0.8(10) . . . . ?
C37 C38 C39 C42 178.2(7) . . . . ?
C38 C39 C40 C41 0.3(10) . . . . ?
C38 C39 C42 Tb2 -96(3) . . . 3_556 ?
C38 C39 C42 O15 180.0(6) . . . . ?
C38 C39 C42 O14 -2.4(9) . . . . ?
C39 C40 C41 C36 0.1(9) . . . . ?
C40 C39 C42 Tb2 83(3) . . . 3_556 ?
C40 C39 C42 O15 -1.0(9) . . . . ?
C40 C39 C42 O14 176.6(6) . . . . ?
C41 C36 C37 C38 -0.6(12) . . . . ?
C33 O13 C36 C37 17.7(10) . . . . ?
C33 O13 C36 C41 -163.7(6) . . . . ?
C33 C34 C35 C30 1.8(13) . . . . ?
C34 C33 C32 C31 0.5(11) . . . . ?
C34 C35 C30 C31 0.2(11) . . . . ?
C34 C35 C30 C29 -175.5(7) . . . . ?
C35 C30 C31 C32 -1.9(12) . . . . ?
C35 C30 C29 O11 11.7(12) . . . . ?
C35 C30 C29 O12 -169.9(7) . . . . ?
C30 C31 C32 C33 1.5(13) . . . . ?
C31 C30 C29 O11 -163.2(8) . . . . ?
C31 C30 C29 O12 15.2(11) . . . . ?
C32 C33 C34 C35 -2.2(13) . . . . ?
C29 C30 C31 C32 173.1(8) . . . . ?
C42 Tb2 O9 C28 -150.8(4) 3_556 . . . ?
C42 Tb2 O10 Tb2 -117.0(2) 3_556 . . 3_556 ?
C42 Tb2 O10 C28 66.8(4) 3_556 . . . ?
C42 Tb2 O16 C43 62.2(12) 3_556 . . . ?
C42 Tb2 C28 O9 33.2(5) 3_556 . . . ?
C42 Tb2 C28 O10 -128.8(4) 3_556 . . . ?
C42 Tb2 C28 C25 126.0(14) 3_556 . . . ?
C42 C39 C40 C41 -178.6(6) . . . . ?
C45 N1 C43 O16 -33(3) . . . . ?
C44 N1 C43 O16 158.2(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
