# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1-La_tw
_database_code_depnum_ccdc_archive 'CCDC 2110293'
loop_
_audit_author_name
_audit_author_address
'Qingxia Yao'
;Liaocheng University
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 La N2 O8, C4 H9 N O'
_chemical_formula_sum            'C29 H32 La N3 O9'
_chemical_formula_weight         705.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6585(4)
_cell_length_b                   13.1770(8)
_cell_length_c                   13.4502(6)
_cell_angle_alpha                109.003(5)
_cell_angle_beta                 90.770(4)
_cell_angle_gamma                110.333(4)
_cell_volume                     1502.12(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    139
_cell_measurement_theta_max      71.0300
_cell_measurement_theta_min      3.8080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.574
_diffrn_reflns_theta_max         66.574
_diffrn_reflns_theta_min         3.511
_diffrn_ambient_temperature      139
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8953
_reflns_number_total             10302
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.599
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2453
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6790(18)
 0.3210(18)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C24) = Uanis(C25)
4.a Rotating group:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20)
4.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.23803(5) 0.54292(4) -0.00254(4) 0.0143(2) Uani 1 1 d . . . . .
O1 O 0.0541(10) 0.4522(8) 0.0983(7) 0.034(2) Uani 1 1 d . . . . .
O2 O -0.1707(9) 0.3888(8) 0.1431(7) 0.033(2) Uani 1 1 d . . . . .
O3 O 0.4329(9) 0.5127(7) 0.8814(6) 0.0257(18) Uani 1 1 d . . . . .
O4 O 0.5728(9) 0.4075(8) 0.8488(6) 0.0280(19) Uani 1 1 d . . . . .
O5 O 0.1596(9) -0.3049(7) 0.1129(8) 0.035(2) Uani 1 1 d . . . . .
O6 O -0.0771(9) -0.3588(7) 0.1421(7) 0.0289(19) Uani 1 1 d . . . . .
O7 O 0.2883(10) 0.3555(8) 0.0005(8) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.258926 0.315188 -0.060894 0.055 Uiso 1 1 d R U . . .
H7B H 0.384129 0.358479 0.011003 0.055 Uiso 1 1 d R U . . .
O8 O 0.4443(10) 0.7389(7) 0.0237(8) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.1552(12) 0.1848(8) 0.4015(8) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.6276(19) 0.9052(14) 0.0566(15) 0.082(5) Uani 1 1 d . . . . .
C1 C -0.0345(13) 0.4000(9) 0.1482(8) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.0188(7) 0.3483(6) 0.2181(6) 0.021(2) Uani 1 1 d G . . . .
C3 C -0.0870(5) 0.2715(7) 0.2548(7) 0.035(3) Uani 1 1 d G . . . .
H3 H -0.187927 0.254970 0.237769 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0418(7) 0.2194(7) 0.3169(7) 0.036(3) Uani 1 1 d G . . . .
H4 H -0.112585 0.167976 0.341463 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1091(8) 0.2441(6) 0.3424(6) 0.021(2) Uani 1 1 d G . . . .
C6 C 0.2149(6) 0.3209(7) 0.3057(6) 0.030(3) Uani 1 1 d G . . . .
H6 H 0.315858 0.337449 0.322721 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1697(7) 0.3730(6) 0.2436(6) 0.030(3) Uani 1 1 d G . . . .
H7 H 0.240520 0.424444 0.219027 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2339(12) 0.2456(9) 0.5031(9) 0.020(2) Uani 1 1 d . . . . .
C9 C 0.2223(14) 0.3502(10) 0.5651(9) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.163421 0.379781 0.536819 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2970(13) 0.4098(10) 0.6674(8) 0.022(2) Uani 1 1 d . . . . .
H10 H 0.285852 0.477917 0.707940 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3891(12) 0.3685(9) 0.7106(8) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.4011(12) 0.2656(10) 0.6498(9) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.461722 0.237276 0.678064 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3244(12) 0.2033(9) 0.5471(9) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.333195 0.133757 0.507891 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4704(13) 0.4342(10) 0.8214(8) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.1330(14) 0.0664(9) 0.3451(9) 0.021(2) Uani 1 1 d . . . . .
C16 C 0.0038(14) -0.0210(10) 0.3489(10) 0.030(3) Uani 1 1 d . . . . .
H16 H -0.065041 -0.003482 0.392214 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0216(13) -0.1352(10) 0.2871(10) 0.028(3) Uani 1 1 d . . . . .
H17 H -0.108185 -0.193957 0.289137 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0811(12) -0.1626(9) 0.2221(9) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.2125(14) -0.0729(11) 0.2244(11) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.284369 -0.090312 0.184314 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2389(14) 0.0397(10) 0.2838(11) 0.033(3) Uani 1 1 d . . . . .
H20 H 0.327001 0.098096 0.283217 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0531(13) -0.2846(10) 0.1529(9) 0.025(3) Uani 1 1 d . . . . .
C22 C 0.5286(16) 0.8102(13) -0.0078(14) 0.048(4) Uani 1 1 d . . . . .
C23 C 0.524(3) 0.789(2) -0.1260(17) 0.111(6) Uani 1 1 d . . . . .
H23A H 0.464194 0.709696 -0.165508 0.167 Uiso 1 1 calc R U . . .
H23B H 0.623815 0.805919 -0.143678 0.167 Uiso 1 1 calc R U . . .
H23C H 0.482235 0.838334 -0.143472 0.167 Uiso 1 1 calc R U . . .
C24 C 0.738(3) 0.999(2) 0.0290(18) 0.111(6) Uani 1 1 d . . . . .
H24A H 0.796910 0.967069 -0.019620 0.167 Uiso 1 1 calc R U . . .
H24B H 0.801781 1.056292 0.092299 0.167 Uiso 1 1 calc R U . . .
H24C H 0.686936 1.033083 -0.003632 0.167 Uiso 1 1 calc R U . . .
C25 C 0.634(3) 0.926(2) 0.1727(18) 0.111(6) Uani 1 1 d . . . . .
H25A H 0.543036 0.875396 0.185813 0.167 Uiso 1 1 calc R U . . .
H25B H 0.646787 1.004858 0.210685 0.167 Uiso 1 1 calc R U . . .
H25C H 0.716692 0.910826 0.196339 0.167 Uiso 1 1 calc R U . . .
O9 O 0.5963(14) 0.1666(13) 0.3651(10) 0.068(4) Uani 1 1 d . . . . .
N3 N 0.7215(17) 0.2357(14) 0.5253(12) 0.062(4) Uani 1 1 d . . . . .
C26 C 0.6608(19) 0.2473(17) 0.4456(15) 0.059(4) Uani 1 1 d . . . . .
C27 C 0.673(3) 0.369(2) 0.459(2) 0.099(8) Uani 1 1 d . . . . .
H27A H 0.616191 0.366799 0.398595 0.149 Uiso 1 1 calc R U . . .
H27B H 0.776115 0.416132 0.462956 0.149 Uiso 1 1 calc R U . . .
H27C H 0.635907 0.400307 0.522382 0.149 Uiso 1 1 calc R U . . .
C28 C 0.805(2) 0.3292(19) 0.6247(16) 0.079(6) Uani 1 1 d . . . . .
H28A H 0.817695 0.402489 0.618797 0.118 Uiso 1 1 calc R U . . .
H28B H 0.900709 0.325737 0.637811 0.118 Uiso 1 1 calc R U . . .
H28C H 0.750284 0.320414 0.682524 0.118 Uiso 1 1 calc R U . . .
C29 C 0.707(3) 0.1162(19) 0.5160(18) 0.083(7) Uani 1 1 d . . . . .
H29A H 0.604844 0.064518 0.490348 0.125 Uiso 1 1 calc R U . . .
H29B H 0.735499 0.115817 0.584418 0.125 Uiso 1 1 calc R U . . .
H29C H 0.769932 0.091342 0.467206 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.463(9) . ?
La1 O2 2.507(8) 2_565 ?
La1 O3 2.516(8) 1_554 ?
La1 O4 2.496(7) 2_666 ?
La1 O5 2.464(8) 1_565 ?
La1 O6 2.482(8) 2 ?
La1 O7 2.690(9) . ?
La1 O8 2.564(9) . ?
O1 C1 1.250(14) . ?
O2 C1 1.271(14) . ?
O3 C14 1.256(14) . ?
O4 C14 1.246(14) . ?
O5 C21 1.237(14) . ?
O6 C21 1.267(14) . ?
O7 H7A 0.8054 . ?
O7 H7B 0.9196 . ?
O8 C22 1.209(17) . ?
N1 C5 1.441(10) . ?
N1 C8 1.387(14) . ?
N1 C15 1.431(14) . ?
N2 C22 1.29(2) . ?
N2 C24 1.48(3) . ?
N2 C25 1.49(3) . ?
C1 C2 1.504(11) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.403(16) . ?
C8 C13 1.402(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(15) . ?
C11 C12 1.382(16) . ?
C11 C14 1.497(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(15) . ?
C13 H13 0.9300 . ?
C15 C16 1.388(17) . ?
C15 C20 1.391(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(16) . ?
C18 C19 1.392(17) . ?
C18 C21 1.497(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(17) . ?
C20 H20 0.9300 . ?
C22 C23 1.52(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O9 C26 1.21(2) . ?
N3 C26 1.29(2) . ?
N3 C28 1.47(2) . ?
N3 C29 1.49(2) . ?
C26 C27 1.51(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O1 La1 O2 123.0(3) . 2_565 ?
O1 La1 O3 143.0(3) . 1_554 ?
O1 La1 O4 85.6(3) . 2_666 ?
O1 La1 O5 73.3(3) . 1_565 ?
O1 La1 O6 77.7(3) . 2 ?
O1 La1 O7 73.1(3) . . ?
O1 La1 O8 138.9(3) . . ?
O2 La1 O3 81.5(3) 2_565 1_554 ?
O2 La1 O7 135.9(3) 2_565 . ?
O2 La1 O8 73.2(3) 2_565 . ?
O3 La1 O7 70.4(3) 1_554 . ?
O3 La1 O8 70.6(3) 1_554 . ?
O4 La1 O2 144.1(3) 2_666 2_565 ?
O4 La1 O3 86.7(3) 2_666 1_554 ?
O4 La1 O7 68.5(3) 2_666 . ?
O4 La1 O8 71.0(3) 2_666 . ?
O5 La1 O2 82.3(3) 1_565 2_565 ?
O5 La1 O3 142.2(3) 1_565 1_554 ?
O5 La1 O4 86.9(3) 1_565 2_666 ?
O5 La1 O6 127.2(3) 1_565 2 ?
O5 La1 O7 139.4(3) 1_565 . ?
O5 La1 O8 72.2(3) 1_565 . ?
O6 La1 O2 77.8(3) 2 2_565 ?
O6 La1 O3 81.9(3) 2 1_554 ?
O6 La1 O4 133.8(3) 2 2_666 ?
O6 La1 O7 65.5(3) 2 . ?
O6 La1 O8 142.3(3) 2 . ?
O8 La1 O7 124.2(3) . . ?
C1 O1 La1 175.3(8) . . ?
C1 O2 La1 110.7(7) . 2_565 ?
C14 O3 La1 141.6(8) . 1_556 ?
C14 O4 La1 142.3(7) . 2_666 ?
C21 O5 La1 144.4(8) . 1_545 ?
C21 O6 La1 136.1(8) . 2 ?
La1 O7 H7A 98.9 . . ?
La1 O7 H7B 120.5 . . ?
H7A O7 H7B 104.0 . . ?
C22 O8 La1 153.4(11) . . ?
C8 N1 C5 120.2(9) . . ?
C8 N1 C15 122.7(9) . . ?
C15 N1 C5 116.6(8) . . ?
C22 N2 C24 127.5(18) . . ?
C22 N2 C25 117.8(17) . . ?
C24 N2 C25 114.6(16) . . ?
O1 C1 O2 122.4(10) . . ?
O1 C1 C2 120.2(10) . . ?
O2 C1 C2 117.4(10) . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 121.5(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N1 119.9(6) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 N1 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 C9 120.5(10) . . ?
N1 C8 C13 121.0(10) . . ?
C13 C8 C9 118.4(10) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(10) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(10) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C14 120.1(10) . . ?
C12 C11 C10 118.7(10) . . ?
C12 C11 C14 121.2(10) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(10) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(10) . . ?
C12 C13 H13 120.1 . . ?
O3 C14 C11 118.9(10) . . ?
O4 C14 O3 123.5(10) . . ?
O4 C14 C11 117.5(10) . . ?
C16 C15 N1 120.0(11) . . ?
C16 C15 C20 120.3(11) . . ?
C20 C15 N1 119.7(11) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(11) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C21 121.4(10) . . ?
C19 C18 C17 118.0(10) . . ?
C19 C18 C21 120.6(10) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(12) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(12) . . ?
C19 C20 H20 120.3 . . ?
O5 C21 O6 125.6(11) . . ?
O5 C21 C18 117.3(11) . . ?
O6 C21 C18 117.1(10) . . ?
O8 C22 N2 121.9(18) . . ?
O8 C22 C23 120.6(16) . . ?
N2 C22 C23 117.5(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N3 C28 126.2(18) . . ?
C26 N3 C29 117.2(17) . . ?
C28 N3 C29 116.6(17) . . ?
O9 C26 N3 122.7(19) . . ?
O9 C26 C27 121.2(19) . . ?
N3 C26 C27 116.1(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7B O3 0.92 2.08 2.762(12) 129.5 2_666 yes

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
La1 O2 C1 O1 8.4(14) 2_565 . . . ?
La1 O2 C1 C2 -171.9(7) 2_565 . . . ?
La1 O3 C14 O4 -101.1(14) 1_556 . . . ?
La1 O3 C14 C11 79.0(15) 1_556 . . . ?
La1 O4 C14 O3 1(2) 2_666 . . . ?
La1 O4 C14 C11 -179.5(8) 2_666 . . . ?
La1 O5 C21 O6 2(2) 1_545 . . . ?
La1 O5 C21 C18 -179.9(9) 1_545 . . . ?
La1 O6 C21 O5 -30.4(19) 2 . . . ?
La1 O6 C21 C18 151.1(8) 2 . . . ?
La1 O8 C22 N2 -175.2(15) . . . . ?
La1 O8 C22 C23 3(3) . . . . ?
O1 C1 C2 C3 -167.0(8) . . . . ?
O1 C1 C2 C7 11.0(13) . . . . ?
O2 C1 C2 C3 13.4(12) . . . . ?
O2 C1 C2 C7 -168.6(8) . . . . ?
N1 C5 C6 C7 176.3(8) . . . . ?
N1 C8 C9 C10 178.2(12) . . . . ?
N1 C8 C13 C12 -179.4(11) . . . . ?
N1 C15 C16 C17 175.0(11) . . . . ?
N1 C15 C20 C19 -175.5(11) . . . . ?
C1 C2 C3 C4 178.1(8) . . . . ?
C1 C2 C7 C6 -178.0(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 N1 -176.3(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 N1 C8 C9 24.3(17) . . . . ?
C5 N1 C8 C13 -157.0(10) . . . . ?
C5 N1 C15 C16 -93.7(13) . . . . ?
C5 N1 C15 C20 84.0(14) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 N1 C5 C4 -114.4(10) . . . . ?
C8 N1 C5 C6 69.2(12) . . . . ?
C8 N1 C15 C16 94.5(15) . . . . ?
C8 N1 C15 C20 -87.8(15) . . . . ?
C8 C9 C10 C11 1.7(19) . . . . ?
C9 C8 C13 C12 -0.6(17) . . . . ?
C9 C10 C11 C12 -1.5(18) . . . . ?
C9 C10 C11 C14 179.6(11) . . . . ?
C10 C11 C12 C13 0.4(18) . . . . ?
C10 C11 C14 O3 13.9(17) . . . . ?
C10 C11 C14 O4 -166.0(11) . . . . ?
C11 C12 C13 C8 0.7(18) . . . . ?
C12 C11 C14 O3 -165.0(11) . . . . ?
C12 C11 C14 O4 15.1(17) . . . . ?
C13 C8 C9 C10 -0.6(18) . . . . ?
C14 C11 C12 C13 179.2(11) . . . . ?
C15 N1 C5 C4 73.5(12) . . . . ?
C15 N1 C5 C6 -102.8(10) . . . . ?
C15 N1 C8 C9 -164.2(12) . . . . ?
C15 N1 C8 C13 14.6(18) . . . . ?
C15 C16 C17 C18 0.2(19) . . . . ?
C16 C15 C20 C19 2.2(19) . . . . ?
C16 C17 C18 C19 2.7(18) . . . . ?
C16 C17 C18 C21 -178.2(11) . . . . ?
C17 C18 C19 C20 -3.3(19) . . . . ?
C17 C18 C21 O5 -167.1(11) . . . . ?
C17 C18 C21 O6 11.6(17) . . . . ?
C18 C19 C20 C15 1(2) . . . . ?
C19 C18 C21 O5 12.0(17) . . . . ?
C19 C18 C21 O6 -169.4(11) . . . . ?
C20 C15 C16 C17 -2.7(19) . . . . ?
C21 C18 C19 C20 177.6(12) . . . . ?
C24 N2 C22 O8 179(2) . . . . ?
C24 N2 C22 C23 1(3) . . . . ?
C25 N2 C22 O8 -1(3) . . . . ?
C25 N2 C22 C23 -179(2) . . . . ?
C28 N3 C26 O9 178.5(18) . . . . ?
C28 N3 C26 C27 -2(3) . . . . ?
C29 N3 C26 O9 -1(3) . . . . ?
C29 N3 C26 C27 178.1(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6790(18)
2 0.3210(18)

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

data_1-Tb_tw
_database_code_depnum_ccdc_archive 'CCDC 2110296'
loop_
_audit_author_name
_audit_author_address
'Qingxia Yao'
;Liaocheng University
China
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N2 O7 Tb, C4 H9 N O'
_chemical_formula_sum            'C29 H30 N3 O8 Tb'
_chemical_formula_weight         707.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9166(2)
_cell_length_b                   13.3917(4)
_cell_length_c                   13.7454(5)
_cell_angle_alpha                112.117(3)
_cell_angle_beta                 92.467(2)
_cell_angle_gamma                107.814(2)
_cell_volume                     1424.15(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6610
_cell_measurement_theta_min      2.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7507
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.786
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
__diffrn_measurement_device      'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6926
_reflns_number_total             7507
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+5.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.778(2)
 0.222(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O7A-C22A = O7B-C22B
 1.2 with sigma of 0.02
 N1B-C1A = N1A-C1B = N1B-C8A = N1A-C8B = N1B-C15A = N1A-C15B
 1.49 with sigma of 0.02
 C22A-N2A = C22B-N2B
 1.27 with sigma of 0.02
 N2A-C24A = N2A-C25A = N2B-C24B = N2B-C25B
 1.5 with sigma of 0.02
 C22A-C23A = C22B-C23B
 1.54 with sigma of 0.02
 C4A-C7 = C4B-C7 = C18A-C21 = C18B-C21
 1.52 with sigma of 0.02
 Tb1-O7A \\sim Tb1-O7B
 with sigma of 0.02
4. Restrained planarity
 O7A, N2A, C22A, C23A, C24A, C25A
 with sigma of 0.1
 O7B, N2B, C22B, C23B, C24B, C25B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C1B) \\sim Ueq,
Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(N1B) = Uanis(N1A)
Uanis(O7A) = Uanis(O7B)
Uanis(N2A) = Uanis(N2B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B) = Uanis(C28)
Uanis(C8A) = Uanis(C8B)
Uanis(C9A) = Uanis(C9B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B) = Uanis(C4A)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
6. Others
 Sof(O7B)=Sof(N2B)=Sof(C22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(O7A)=Sof(N2A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: N1B(0.5) N1A(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) C2B(0.5) H2B(0.5)
 C3B(0.5) H3B(0.5) C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C8A(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C8B(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) C12B(0.5)
 H12B(0.5) C13B(0.5) H13B(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5)
 H17A(0.5) C18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C15B(0.5)
 C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5) C18B(0.5) C19B(0.5) H19B(0.5)
 C20B(0.5) H20B(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B), C5B(H5B),
 C6B(H6B), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C9B(H9B), C10B(H10B),
 C12B(H12B), C13B(H13B), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A),
 C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B)
7.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C8A(C9A,C10A,C11A,C12A,
 C13A), C8B(C9B,C10B,C11B,C12B,C13B), C15A(C16A,C17A,C18A,C19A,C20A), C15B(C16B,
 C17B,C18B,C19B,C20B)
7.c Idealised Me refined with riding coordinates:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
7.d Idealised Me refined as rotating group:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C25B(H25D,
 H25E,H25F), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.25030(3) 0.05225(2) -0.01050(2) 0.01884(8) Uani 1 1 d D . . . .
O1 O 0.1253(6) 0.1653(4) 0.0960(3) 0.0402(12) Uani 1 1 d . . . . .
O2 O -0.1187(6) 0.1386(4) 0.1340(3) 0.0389(11) Uani 1 1 d . . . . .
O3 O 0.1535(5) 0.9518(4) 0.0939(4) 0.0343(10) Uani 1 1 d . . . . .
O4 O -0.0911(5) 0.9239(4) 0.1344(3) 0.0323(10) Uani 1 1 d . . . . .
O5 O 0.4317(5) 1.0044(4) 0.8844(3) 0.0306(9) Uani 1 1 d . . . . .
O6 O 0.5467(5) 0.8730(4) 0.8642(3) 0.0328(10) Uani 1 1 d . . . . .
O7A O 0.3970(18) 0.2416(8) 0.0067(14) 0.029(2) Uani 0.539(6) 1 d D . P A 1
O7B O 0.421(2) 0.2236(10) -0.0207(16) 0.029(2) Uani 0.461(6) 1 d D . P A 2
N1B N 0.211(2) 0.6824(18) 0.3784(14) 0.027(3) Uani 0.5 1 d . . P B 2
N1A N 0.156(2) 0.6824(18) 0.3950(14) 0.027(3) Uani 0.5 1 d . . P C 1
N2A N 0.6526(14) 0.3508(11) 0.0340(13) 0.072(4) Uani 0.539(6) 1 d D . P A 1
N2B N 0.5799(16) 0.3892(12) -0.0113(15) 0.072(4) Uani 0.461(6) 1 d D . P A 2
C1A C 0.1280(17) 0.5596(11) 0.3338(18) 0.019(3) Uani 0.5 1 d G U P C 1
C2A C 0.003(2) 0.4777(17) 0.3492(19) 0.023(3) Uani 0.5 1 d G U P C 1
H2A H -0.059392 0.501147 0.401615 0.028 Uiso 0.5 1 calc R U P C 1
C3A C -0.029(3) 0.3614(15) 0.288(2) 0.026(2) Uani 0.5 1 d G U P C 1
H3A H -0.114448 0.305406 0.298561 0.031 Uiso 0.5 1 calc R U P C 1
C4A C 0.063(3) 0.3271(12) 0.211(2) 0.0194(15) Uani 0.5 1 d DG U P C 1
C5A C 0.187(3) 0.4090(18) 0.1960(19) 0.035(3) Uani 0.5 1 d G U P C 1
H5A H 0.249949 0.385502 0.143621 0.042 Uiso 0.5 1 calc R U P C 1
C6A C 0.220(2) 0.5253(16) 0.257(2) 0.036(3) Uani 0.5 1 d G U P C 1
H6A H 0.305007 0.581245 0.246675 0.044 Uiso 0.5 1 calc R U P C 1
C1B C 0.1746(16) 0.5631(11) 0.3277(18) 0.019(3) Uani 0.5 1 d G U P B 2
C2B C 0.045(2) 0.4900(17) 0.3489(19) 0.023(3) Uani 0.5 1 d G U P B 2
H2B H -0.011748 0.520872 0.402732 0.028 Uiso 0.5 1 calc R U P B 2
C3B C -0.002(3) 0.3717(15) 0.291(2) 0.026(2) Uani 0.5 1 d G U P B 2
H3B H -0.090744 0.321767 0.305830 0.031 Uiso 0.5 1 calc R U P B 2
C4B C 0.081(3) 0.3265(11) 0.213(2) 0.0194(15) Uani 0.5 1 d DG U P B 2
C5B C 0.210(3) 0.3996(18) 0.1914(19) 0.035(3) Uani 0.5 1 d G U P B 2
H5B H 0.267067 0.368758 0.137571 0.042 Uiso 0.5 1 calc R U P B 2
C6B C 0.257(2) 0.5179(16) 0.249(2) 0.036(3) Uani 0.5 1 d G U P B 2
H6B H 0.346065 0.567864 0.234472 0.044 Uiso 0.5 1 calc R U P B 2
C7 C 0.0231(7) 0.2004(4) 0.1418(4) 0.0241(11) Uani 1 1 d D . . . .
C8A C 0.1260(16) 0.7441(10) 0.3347(11) 0.024(3) Uani 0.5 1 d G . P C 1
C9A C -0.0264(13) 0.7115(14) 0.2782(16) 0.032(3) Uani 0.5 1 d G . P C 1
H9A H -0.111593 0.649847 0.281001 0.038 Uiso 0.5 1 calc R U P C 1
C10A C -0.0542(11) 0.7690(19) 0.2175(16) 0.031(3) Uani 0.5 1 d G . P C 1
H10A H -0.158374 0.746658 0.178889 0.037 Uiso 0.5 1 calc R U P C 1
C11A C 0.0705(16) 0.8591(16) 0.2134(11) 0.022(2) Uani 0.5 1 d G . P C 1
C12A C 0.2229(13) 0.8917(9) 0.2699(8) 0.029(2) Uani 0.5 1 d G . P C 1
H12A H 0.308106 0.953347 0.267060 0.035 Uiso 0.5 1 calc R U P C 1
C13A C 0.2507(10) 0.8342(9) 0.3305(8) 0.031(2) Uani 0.5 1 d G . P C 1
H13A H 0.354891 0.856537 0.369173 0.037 Uiso 0.5 1 calc R U P C 1
C8B C 0.1717(16) 0.7412(10) 0.3183(11) 0.024(3) Uani 0.5 1 d G . P B 2
C9B C 0.0136(13) 0.7328(15) 0.2961(15) 0.032(3) Uani 0.5 1 d G . P B 2
H9B H -0.067666 0.688269 0.320687 0.038 Uiso 0.5 1 calc R U P B 2
C10B C -0.0256(10) 0.789(2) 0.2379(16) 0.031(3) Uani 0.5 1 d G . P B 2
H10B H -0.133648 0.783574 0.222683 0.037 Uiso 0.5 1 calc R U P B 2
C11B C 0.0933(16) 0.8544(16) 0.2019(12) 0.022(2) Uani 0.5 1 d G . P B 2
C12B C 0.2514(14) 0.8629(9) 0.2242(8) 0.029(2) Uani 0.5 1 d G . P B 2
H12B H 0.332606 0.907395 0.199576 0.035 Uiso 0.5 1 calc R U P B 2
C13B C 0.2906(11) 0.8063(9) 0.2824(8) 0.031(2) Uani 0.5 1 d G . P B 2
H13B H 0.398592 0.812092 0.297581 0.037 Uiso 0.5 1 calc R U P B 2
C14 C 0.0453(7) 0.9162(5) 0.1399(4) 0.0258(12) Uani 1 1 d . . . . .
C15A C 0.2303(18) 0.738(2) 0.5000(10) 0.019(3) Uani 0.5 1 d G . P C 1
C16A C 0.2136(19) 0.842(2) 0.5611(14) 0.021(3) Uani 0.5 1 d G . P C 1
H16A H 0.150333 0.872054 0.530318 0.025 Uiso 0.5 1 calc R U P C 1
C17A C 0.290(3) 0.9028(16) 0.6672(15) 0.024(3) Uani 0.5 1 d G . P C 1
H17A H 0.278330 0.974128 0.708926 0.029 Uiso 0.5 1 calc R U P C 1
C18A C 0.382(3) 0.8592(19) 0.7122(11) 0.0194(15) Uani 0.5 1 d DG . P C 1
C19A C 0.399(4) 0.755(2) 0.6512(16) 0.0215(17) Uani 0.5 1 d G . P C 1
H19A H 0.462241 0.724992 0.681974 0.026 Uiso 0.5 1 calc R U P C 1
C20A C 0.323(3) 0.6942(18) 0.5451(15) 0.020(3) Uani 0.5 1 d G . P C 1
H20A H 0.334245 0.622917 0.503366 0.024 Uiso 0.5 1 calc R U P C 1
C15B C 0.2746(18) 0.742(2) 0.4913(10) 0.019(3) Uani 0.5 1 d G . P B 2
C16B C 0.258(2) 0.846(2) 0.5527(14) 0.021(3) Uani 0.5 1 d G . P B 2
H16B H 0.205683 0.880826 0.520294 0.025 Uiso 0.5 1 calc R U P B 2
C17B C 0.320(3) 0.9003(17) 0.6616(14) 0.024(3) Uani 0.5 1 d G . P B 2
H17B H 0.308480 0.971656 0.703531 0.029 Uiso 0.5 1 calc R U P B 2
C18B C 0.397(3) 0.8499(19) 0.7090(10) 0.0194(15) Uani 0.5 1 d DG . P B 2
C19B C 0.413(4) 0.746(2) 0.6476(16) 0.0215(17) Uani 0.5 1 d G . P B 2
H19B H 0.465702 0.711100 0.679983 0.026 Uiso 0.5 1 calc R U P B 2
C20B C 0.352(3) 0.6916(18) 0.5387(15) 0.020(3) Uani 0.5 1 d G . P B 2
H20B H 0.362906 0.620268 0.496746 0.024 Uiso 0.5 1 calc R U P B 2
C21 C 0.4607(6) 0.9153(5) 0.8281(4) 0.0253(11) Uani 1 1 d D . . . .
C22A C 0.5183(19) 0.2821(13) -0.0253(13) 0.051(4) Uani 0.539(6) 1 d D . P A 1
C22B C 0.556(2) 0.2947(15) -0.0011(14) 0.051(4) Uani 0.461(6) 1 d D . P A 2
C23A C 0.504(2) 0.2503(16) -0.1450(11) 0.063(3) Uani 0.539(6) 1 d D . P A 1
H23A H 0.406733 0.183349 -0.182864 0.094 Uiso 0.539(6) 1 calc R U P A 1
H23B H 0.597699 0.231930 -0.169330 0.094 Uiso 0.539(6) 1 calc R U P A 1
H23C H 0.498004 0.315319 -0.159706 0.094 Uiso 0.539(6) 1 calc R U P A 1
C23B C 0.699(2) 0.2687(19) 0.0383(15) 0.063(3) Uani 0.461(6) 1 d D . P A 2
H23D H 0.719866 0.300748 0.116453 0.094 Uiso 0.461(6) 1 calc R U P A 2
H23E H 0.794775 0.303500 0.013366 0.094 Uiso 0.461(6) 1 calc R U P A 2
H23F H 0.674188 0.185286 0.009850 0.094 Uiso 0.461(6) 1 calc R U P A 2
C24A C 0.806(2) 0.401(2) 0.006(2) 0.096(6) Uani 0.539(6) 1 d D U P A 1
H24A H 0.879726 0.363316 0.017609 0.143 Uiso 0.539(6) 1 calc R U P A 1
H24B H 0.850604 0.483159 0.051942 0.143 Uiso 0.539(6) 1 calc R U P A 1
H24C H 0.789258 0.388849 -0.068534 0.143 Uiso 0.539(6) 1 calc R U P A 1
C24B C 0.442(3) 0.409(2) -0.056(2) 0.096(6) Uani 0.461(6) 1 d D . P A 2
H24D H 0.387274 0.343739 -0.123809 0.143 Uiso 0.461(6) 1 calc R U P A 2
H24E H 0.480943 0.479591 -0.067307 0.143 Uiso 0.461(6) 1 calc R U P A 2
H24F H 0.367489 0.416165 -0.005414 0.143 Uiso 0.461(6) 1 calc R U P A 2
C25A C 0.659(3) 0.3860(17) 0.1533(14) 0.083(3) Uani 0.539(6) 1 d D U P A 1
H25A H 0.617839 0.449181 0.182044 0.125 Uiso 0.539(6) 1 calc R U P A 1
H25B H 0.770441 0.411350 0.188468 0.125 Uiso 0.539(6) 1 calc R U P A 1
H25C H 0.593952 0.320309 0.166341 0.125 Uiso 0.539(6) 1 calc R U P A 1
C25B C 0.747(2) 0.4767(19) 0.013(2) 0.083(3) Uani 0.461(6) 1 d D . P A 2
H25D H 0.799206 0.493692 0.084714 0.125 Uiso 0.461(6) 1 calc R U P A 2
H25E H 0.739578 0.547419 0.011073 0.125 Uiso 0.461(6) 1 calc R U P A 2
H25F H 0.808881 0.445679 -0.039627 0.125 Uiso 0.461(6) 1 calc R U P A 2
O8 O 0.6203(8) 0.6833(6) 0.3520(5) 0.0715(19) Uani 1 1 d . . . . .
N3 N 0.7450(10) 0.7432(9) 0.5180(7) 0.076(2) Uani 1 1 d . . . . .
C26 C 0.6896(12) 0.7546(12) 0.4387(10) 0.085(4) Uani 1 1 d . . . . .
C27 C 0.7220(16) 0.8879(10) 0.4658(12) 0.107(5) Uani 1 1 d . . . . .
H27A H 0.696749 0.896611 0.399983 0.160 Uiso 1 1 calc R U . . .
H27B H 0.834844 0.932948 0.497870 0.160 Uiso 1 1 calc R U . . .
H27C H 0.654174 0.915552 0.516075 0.160 Uiso 1 1 calc R U . . .
C28 C 0.7113(14) 0.6181(9) 0.4982(10) 0.083(3) Uani 1 1 d . . . . .
H28A H 0.652868 0.568317 0.425237 0.125 Uiso 1 1 calc R U . . .
H28B H 0.646621 0.599615 0.549065 0.125 Uiso 1 1 calc R U . . .
H28C H 0.812742 0.605619 0.507525 0.125 Uiso 1 1 calc R U . . .
C29 C 0.8241(11) 0.8296(8) 0.6267(7) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.850804 0.906903 0.628327 0.093 Uiso 1 1 calc R U . . .
H29B H 0.922373 0.818314 0.647113 0.093 Uiso 1 1 calc R U . . .
H29C H 0.751747 0.820985 0.677024 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.277(4) . ?
Tb1 O2 2.349(4) 2 ?
Tb1 O3 2.338(4) 1_545 ?
Tb1 O4 2.344(4) 2_565 ?
Tb1 O5 2.292(4) 1_544 ?
Tb1 O6 2.321(4) 2_666 ?
Tb1 O7A 2.385(9) . ?
Tb1 O7B 2.392(11) . ?
O1 C7 1.239(7) . ?
O2 C7 1.256(7) . ?
O3 C14 1.247(7) . ?
O4 C14 1.253(7) . ?
O5 C21 1.265(7) . ?
O6 C21 1.265(7) . ?
O7A C22A 1.234(15) . ?
O7B C22B 1.230(16) . ?
N1B C1B 1.40(2) . ?
N1B C8B 1.44(2) . ?
N1B C15B 1.44(2) . ?
N1A C1A 1.47(2) . ?
N1A C8A 1.44(2) . ?
N1A C15A 1.37(2) . ?
N2A C22A 1.274(15) . ?
N2A C24A 1.458(16) . ?
N2A C25A 1.519(16) . ?
N2B C22B 1.279(16) . ?
N2B C24B 1.484(16) . ?
N2B C25B 1.513(16) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7 1.516(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7 1.500(13) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C14 1.523(12) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B C14 1.519(12) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C21 1.507(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B C21 1.519(13) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C22A C23A 1.524(16) . ?
C22B C23B 1.550(17) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O8 C26 1.198(12) . ?
N3 C26 1.256(13) . ?
N3 C28 1.521(14) . ?
N3 C29 1.476(12) . ?
C26 C27 1.609(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Tb1 O2 124.21(18) . 2 ?
O1 Tb1 O3 79.00(18) . 1_545 ?
O1 Tb1 O4 77.64(16) . 2_565 ?
O1 Tb1 O5 158.41(19) . 1_544 ?
O1 Tb1 O6 87.50(16) . 2_666 ?
O1 Tb1 O7A 75.2(3) . . ?
O1 Tb1 O7B 86.1(3) . . ?
O2 Tb1 O7A 143.9(4) 2 . ?
O2 Tb1 O7B 134.8(5) 2 . ?
O3 Tb1 O2 75.38(16) 1_545 2 ?
O3 Tb1 O4 125.19(16) 1_545 2_565 ?
O3 Tb1 O7A 140.7(4) 1_545 . ?
O3 Tb1 O7B 148.7(5) 1_545 . ?
O4 Tb1 O2 78.25(17) 2_565 2 ?
O4 Tb1 O7A 77.3(5) 2_565 . ?
O4 Tb1 O7B 77.1(6) 2_565 . ?
O5 Tb1 O2 74.11(16) 1_544 2 ?
O5 Tb1 O3 119.65(16) 1_544 1_545 ?
O5 Tb1 O4 97.32(15) 1_544 2_565 ?
O5 Tb1 O6 87.40(15) 1_544 2_666 ?
O5 Tb1 O7A 83.2(3) 1_544 . ?
O5 Tb1 O7B 72.3(3) 1_544 . ?
O6 Tb1 O2 130.15(17) 2_666 2 ?
O6 Tb1 O3 74.75(16) 2_666 1_545 ?
O6 Tb1 O4 151.05(16) 2_666 2_565 ?
O6 Tb1 O7A 74.9(5) 2_666 . ?
O6 Tb1 O7B 77.3(6) 2_666 . ?
C7 O1 Tb1 163.2(5) . . ?
C7 O2 Tb1 126.8(4) . 2 ?
C14 O3 Tb1 149.8(4) . 1_565 ?
C14 O4 Tb1 133.9(4) . 2_565 ?
C21 O5 Tb1 138.6(4) . 1_566 ?
C21 O6 Tb1 133.9(4) . 2_666 ?
C22A O7A Tb1 133.3(9) . . ?
C22B O7B Tb1 148.1(16) . . ?
C1B N1B C8B 118.9(19) . . ?
C1B N1B C15B 120(2) . . ?
C8B N1B C15B 121.1(18) . . ?
C8A N1A C1A 116.3(17) . . ?
C15A N1A C1A 121(2) . . ?
C15A N1A C8A 121.9(19) . . ?
C22A N2A C24A 130.6(18) . . ?
C22A N2A C25A 116.2(15) . . ?
C24A N2A C25A 113.2(16) . . ?
C22B N2B C24B 119.0(16) . . ?
C22B N2B C25B 121.3(15) . . ?
C24B N2B C25B 119.6(17) . . ?
C2A C1A N1A 119.4(14) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1A 120.5(14) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7 120.0(17) . . ?
C5A C4A C7 119.9(17) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B N1B 119.7(13) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N1B 120.0(14) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C7 121.1(17) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7 118.6(17) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
O1 C7 O2 124.9(5) . . ?
O1 C7 C4A 120.6(11) . . ?
O1 C7 C4B 115.0(11) . . ?
O2 C7 C4A 114.4(11) . . ?
O2 C7 C4B 120.0(11) . . ?
C9A C8A N1A 119.9(12) . . ?
C9A C8A C13A 120.0 . . ?
C13A C8A N1A 120.0(12) . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C14 120.6(10) . . ?
C12A C11A C14 119.2(10) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C9B C8B N1B 119.8(11) . . ?
C9B C8B C13B 120.0 . . ?
C13B C8B N1B 120.2(11) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C14 118.2(10) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B C14 121.8(10) . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
O3 C14 O4 126.1(5) . . ?
O3 C14 C11A 121.5(7) . . ?
O3 C14 C11B 112.1(7) . . ?
O4 C14 C11A 112.4(7) . . ?
O4 C14 C11B 121.8(8) . . ?
N1A C15A C16A 117.8(18) . . ?
N1A C15A C20A 122.2(17) . . ?
C16A C15A C20A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A C21 123.6(13) . . ?
C19A C18A C21 116.3(13) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C16B C15B N1B 121.9(17) . . ?
C16B C15B C20B 120.0 . . ?
C20B C15B N1B 118.1(17) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C21 116.4(13) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B C21 123.6(13) . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
O5 C21 C18A 115.2(9) . . ?
O5 C21 C18B 122.5(9) . . ?
O6 C21 O5 124.0(5) . . ?
O6 C21 C18A 120.8(9) . . ?
O6 C21 C18B 113.5(9) . . ?
O7A C22A N2A 125.1(17) . . ?
O7A C22A C23A 117.1(15) . . ?
N2A C22A C23A 117.8(15) . . ?
O7B C22B N2B 121.4(17) . . ?
O7B C22B C23B 118.6(18) . . ?
N2B C22B C23B 120.0(16) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N2A C24A H24A 109.5 . . ?
N2A C24A H24B 109.5 . . ?
N2A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N2B C24B H24D 109.5 . . ?
N2B C24B H24E 109.5 . . ?
N2B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N2A C25A H25A 109.5 . . ?
N2A C25A H25B 109.5 . . ?
N2A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N2B C25B H25D 109.5 . . ?
N2B C25B H25E 109.5 . . ?
N2B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 N3 C28 112.8(10) . . ?
C26 N3 C29 130.5(11) . . ?
C29 N3 C28 116.4(8) . . ?
O8 C26 N3 129.9(14) . . ?
O8 C26 C27 119.4(11) . . ?
N3 C26 C27 110.7(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C7 O2 5.8(19) . . . . ?
Tb1 O1 C7 C4A -172.4(17) . . . . ?
Tb1 O1 C7 C4B -175.5(17) . . . . ?
Tb1 O2 C7 O1 -11.7(8) 2 . . . ?
Tb1 O2 C7 C4A 166.7(12) 2 . . . ?
Tb1 O2 C7 C4B 169.7(13) 2 . . . ?
Tb1 O3 C14 O4 6.1(12) 1_565 . . . ?
Tb1 O3 C14 C11A -172.4(9) 1_565 . . . ?
Tb1 O3 C14 C11B -176.8(9) 1_565 . . . ?
Tb1 O4 C14 O3 22.2(9) 2_565 . . . ?
Tb1 O4 C14 C11A -159.2(8) 2_565 . . . ?
Tb1 O4 C14 C11B -154.6(9) 2_565 . . . ?
Tb1 O5 C21 O6 -87.4(7) 1_566 . . . ?
Tb1 O5 C21 C18A 91.6(15) 1_566 . . . ?
Tb1 O5 C21 C18B 93.8(16) 1_566 . . . ?
Tb1 O6 C21 O5 -24.0(9) 2_666 . . . ?
Tb1 O6 C21 C18A 157.1(14) 2_666 . . . ?
Tb1 O6 C21 C18B 154.9(13) 2_666 . . . ?
Tb1 O7A C22A N2A -112.0(19) . . . . ?
Tb1 O7A C22A C23A 70(2) . . . . ?
Tb1 O7B C22B N2B -168.6(17) . . . . ?
Tb1 O7B C22B C23B 11(3) . . . . ?
N1B C1B C2B C3B 174(2) . . . . ?
N1B C1B C6B C5B -174(2) . . . . ?
N1B C8B C9B C10B -179.9(13) . . . . ?
N1B C8B C13B C12B 179.9(13) . . . . ?
N1B C15B C16B C17B 179.2(18) . . . . ?
N1B C15B C20B C19B -179.3(17) . . . . ?
N1A C1A C2A C3A 177(2) . . . . ?
N1A C1A C6A C5A -177(2) . . . . ?
N1A C8A C9A C10A -178.3(12) . . . . ?
N1A C8A C13A C12A 178.3(12) . . . . ?
N1A C15A C16A C17A -178.6(18) . . . . ?
N1A C15A C20A C19A 178.6(19) . . . . ?
C1A N1A C8A C9A 61.3(14) . . . . ?
C1A N1A C8A C13A -117.0(15) . . . . ?
C1A N1A C15A C16A -162.5(14) . . . . ?
C1A N1A C15A C20A 19(2) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7 -178(2) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7 O1 -159.3(13) . . . . ?
C3A C4A C7 O2 22.3(19) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A C4A C7 O1 23(2) . . . . ?
C5A C4A C7 O2 -155.5(13) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1B N1B C8B C9B 75.8(14) . . . . ?
C1B N1B C8B C13B -104.1(16) . . . . ?
C1B N1B C15B C16B -155.8(15) . . . . ?
C1B N1B C15B C20B 23.5(19) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7 -174(2) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7 O1 -161.1(13) . . . . ?
C3B C4B C7 O2 18(2) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C5B C4B C7 O1 25.0(18) . . . . ?
C5B C4B C7 O2 -156.2(13) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7 C4A C5A C6A 178(2) . . . . ?
C7 C4B C5B C6B 174.0(19) . . . . ?
C8A N1A C1A C2A -112.9(18) . . . . ?
C8A N1A C1A C6A 64(2) . . . . ?
C8A N1A C15A C16A 28(2) . . . . ?
C8A N1A C15A C20A -150.1(15) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C14 174.8(12) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C11A C14 O3 -144.4(7) . . . . ?
C10A C11A C14 O4 36.9(9) . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C12A C11A C14 O3 30.4(15) . . . . ?
C12A C11A C14 O4 -148.3(9) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
C8B N1B C1B C2B -104.4(19) . . . . ?
C8B N1B C1B C6B 69(2) . . . . ?
C8B N1B C15B C16B 18(2) . . . . ?
C8B N1B C15B C20B -162.3(14) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C10B C11B C14 -179.2(13) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C11B C14 O3 -166.5(6) . . . . ?
C10B C11B C14 O4 10.8(11) . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
C12B C11B C14 O3 14.4(14) . . . . ?
C12B C11B C14 O4 -168.4(8) . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C14 C11A C12A C13A -174.8(12) . . . . ?
C14 C11B C12B C13B 179.1(13) . . . . ?
C15A N1A C1A C2A 77(2) . . . . ?
C15A N1A C1A C6A -106(2) . . . . ?
C15A N1A C8A C9A -129.2(15) . . . . ?
C15A N1A C8A C13A 52.5(17) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A C21 -176(2) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C21 O5 3(2) . . . . ?
C17A C18A C21 O6 -178.4(12) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C19A C18A C21 O5 -173.7(11) . . . . ?
C19A C18A C21 O6 5.3(18) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C15B N1B C1B C2B 70(2) . . . . ?
C15B N1B C1B C6B -116.4(18) . . . . ?
C15B N1B C8B C9B -98.6(17) . . . . ?
C15B N1B C8B C13B 81.5(15) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B C21 180(2) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C21 O5 7(2) . . . . ?
C17B C18B C21 O6 -171.6(11) . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C19B C18B C21 O5 -173.1(11) . . . . ?
C19B C18B C21 O6 8.0(19) . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
C21 C18A C19A C20A 176(2) . . . . ?
C21 C18B C19B C20B -180(2) . . . . ?
C24A N2A C22A O7A 177.0(16) . . . . ?
C24A N2A C22A C23A -5(2) . . . . ?
C24B N2B C22B O7B -5(2) . . . . ?
C24B N2B C22B C23B 176.1(19) . . . . ?
C25A N2A C22A O7A -1.5(19) . . . . ?
C25A N2A C22A C23A 176.4(14) . . . . ?
C25B N2B C22B O7B 179.7(18) . . . . ?
C25B N2B C22B C23B 1(2) . . . . ?
C28 N3 C26 O8 -2.2(18) . . . . ?
C28 N3 C26 C27 177.5(10) . . . . ?
C29 N3 C26 O8 -176.9(11) . . . . ?
C29 N3 C26 C27 2.9(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.778(2)
2 0.222(2)

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

data_1-Eu_tw
_database_code_depnum_ccdc_archive 'CCDC 2110295'
loop_
_audit_author_name
_audit_author_address
'Qingxia Yao'
;Liaocheng University
China
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 Eu N2 O7, C4 H9 N O'
_chemical_formula_sum            'C29 H30 Eu N3 O8'
_chemical_formula_weight         700.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9015(4)
_cell_length_b                   13.3596(5)
_cell_length_c                   13.7307(5)
_cell_angle_alpha                112.081(3)
_cell_angle_beta                 92.335(3)
_cell_angle_gamma                107.726(3)
_cell_volume                     1418.81(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9210
_cell_measurement_theta_min      2.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.847
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6672
_reflns_number_total             7466
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+4.8064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8310(18)
 0.1690(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O7A-C22A = O7B-C22B
 1.2 with sigma of 0.02
 N1B-C1A = N1A-C1B = N1B-C8A = N1A-C8B = N1B-C15A = N1A-C15B
 1.49 with sigma of 0.02
 C22A-N2A = C22B-N2B
 1.27 with sigma of 0.02
 N2A-C24A = N2A-C25A = N2B-C24B = N2B-C25B
 1.5 with sigma of 0.02
 C22A-C23A = C22B-C23B
 1.54 with sigma of 0.02
 C4A-C7 = C4B-C7 = C18A-C21 = C18B-C21
 1.52 with sigma of 0.02
 Eu1-O7A \\sim Eu1-O7B
 with sigma of 0.02
4. Restrained planarity
 O7A, N2A, C22A, C23A, C24A, C25A
 with sigma of 0.1
 O7B, N2B, C22B, C23B, C24B, C25B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C1B) \\sim Ueq,
Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(N1B) = Uanis(N1A)
Uanis(O7A) = Uanis(O7B)
Uanis(N2A) = Uanis(N2B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B) = Uanis(C28)
Uanis(C8A) = Uanis(C8B)
Uanis(C9A) = Uanis(C9B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B) = Uanis(C4A)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
6. Others
 Sof(O7B)=Sof(N2B)=Sof(C22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(O7A)=Sof(N2A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: N1B(0.5) N1A(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) C2B(0.5) H2B(0.5)
 C3B(0.5) H3B(0.5) C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C8A(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C8B(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) C12B(0.5)
 H12B(0.5) C13B(0.5) H13B(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5)
 H17A(0.5) C18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C15B(0.5)
 C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5) C18B(0.5) C19B(0.5) H19B(0.5)
 C20B(0.5) H20B(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B), C5B(H5B),
 C6B(H6B), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C9B(H9B), C10B(H10B),
 C12B(H12B), C13B(H13B), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A),
 C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B)
7.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C8A(C9A,C10A,C11A,C12A,
 C13A), C8B(C9B,C10B,C11B,C12B,C13B), C15A(C16A,C17A,C18A,C19A,C20A), C15B(C16B,
 C17B,C18B,C19B,C20B)
7.c Idealised Me refined with riding coordinates:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
7.d Idealised Me refined as rotating group:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C25B(H25D,
 H25E,H25F), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.25071(3) 0.05246(2) -0.01094(2) 0.02048(8) Uani 1 1 d D . . . .
O1 O 0.1202(6) 0.1653(4) 0.0947(3) 0.0457(12) Uani 1 1 d . . . . .
O2 O -0.1209(5) 0.1406(3) 0.1353(3) 0.0441(11) Uani 1 1 d . . . . .
O3 O 0.1545(5) 0.9529(4) 0.0953(3) 0.0364(9) Uani 1 1 d . . . . .
O4 O -0.0903(5) 0.9242(3) 0.1361(3) 0.0328(9) Uani 1 1 d . . . . .
O5 O 0.4350(4) 1.0041(4) 0.8829(3) 0.0345(9) Uani 1 1 d . . . . .
O6 O 0.5450(5) 0.8706(4) 0.8632(3) 0.0338(9) Uani 1 1 d . . . . .
O7A O 0.3999(14) 0.2431(7) 0.0094(8) 0.0292(18) Uani 0.555(5) 1 d D . P A 1
O7B O 0.4196(18) 0.2228(9) -0.0269(10) 0.0292(18) Uani 0.445(5) 1 d D . P A 2
N1B N 0.2179(15) 0.6840(12) 0.3779(11) 0.027(2) Uani 0.5 1 d . . P B 2
N1A N 0.1546(15) 0.6812(12) 0.3958(11) 0.027(2) Uani 0.5 1 d . . P C 1
N2A N 0.6545(13) 0.3527(9) 0.0330(10) 0.063(3) Uani 0.555(5) 1 d D . P A 1
N2B N 0.5878(15) 0.3940(11) -0.0068(12) 0.063(3) Uani 0.445(5) 1 d D . P A 2
C1A C 0.1280(15) 0.5606(10) 0.3369(14) 0.021(3) Uani 0.5 1 d G U P C 1
C2A C 0.0007(15) 0.4772(15) 0.3487(15) 0.023(2) Uani 0.5 1 d G U P C 1
H2A H -0.066334 0.499523 0.398574 0.028 Uiso 0.5 1 calc R U P C 1
C3A C -0.028(3) 0.3613(13) 0.288(2) 0.0270(18) Uani 0.5 1 d G U P C 1
H3A H -0.115405 0.304300 0.295601 0.032 Uiso 0.5 1 calc R U P C 1
C4A C 0.070(4) 0.3286(11) 0.215(2) 0.0223(9) Uani 0.5 1 d DG U P C 1
C5A C 0.197(3) 0.4120(17) 0.203(2) 0.0384(19) Uani 0.5 1 d G U P C 1
H5A H 0.264007 0.389650 0.152799 0.046 Uiso 0.5 1 calc R U P C 1
C6A C 0.226(2) 0.5279(15) 0.2639(16) 0.039(3) Uani 0.5 1 d G U P C 1
H6A H 0.313081 0.584873 0.255772 0.047 Uiso 0.5 1 calc R U P C 1
C1B C 0.1769(15) 0.5637(10) 0.3260(14) 0.021(3) Uani 0.5 1 d G U P B 2
C2B C 0.0488(15) 0.4928(14) 0.3508(14) 0.023(2) Uani 0.5 1 d G U P B 2
H2B H -0.002833 0.525301 0.407566 0.028 Uiso 0.5 1 calc R U P B 2
C3B C -0.004(3) 0.3742(13) 0.293(2) 0.0270(18) Uani 0.5 1 d G U P B 2
H3B H -0.091558 0.325748 0.309606 0.032 Uiso 0.5 1 calc R U P B 2
C4B C 0.072(4) 0.3266(11) 0.210(2) 0.0223(9) Uani 0.5 1 d DG U P B 2
C5B C 0.200(3) 0.3976(17) 0.185(2) 0.0384(19) Uani 0.5 1 d G U P B 2
H5B H 0.251319 0.365057 0.128143 0.046 Uiso 0.5 1 calc R U P B 2
C6B C 0.252(2) 0.5161(16) 0.2431(16) 0.039(3) Uani 0.5 1 d G U P B 2
H6B H 0.340047 0.564611 0.226103 0.047 Uiso 0.5 1 calc R U P B 2
C7 C 0.0194(7) 0.2015(4) 0.1422(4) 0.0277(11) Uani 1 1 d D . . . .
C8A C 0.1267(13) 0.7443(8) 0.3367(9) 0.024(3) Uani 0.5 1 d G . P C 1
C9A C -0.0262(11) 0.7119(12) 0.2810(13) 0.032(2) Uani 0.5 1 d G . P C 1
H9A H -0.111184 0.650351 0.284295 0.039 Uiso 0.5 1 calc R U P C 1
C10A C -0.0547(9) 0.7695(16) 0.2203(14) 0.029(2) Uani 0.5 1 d G . P C 1
H10A H -0.159193 0.747292 0.182251 0.035 Uiso 0.5 1 calc R U P C 1
C11A C 0.0697(13) 0.8595(14) 0.2155(10) 0.023(2) Uani 0.5 1 d G . P C 1
C12A C 0.2225(11) 0.8919(8) 0.2712(7) 0.031(2) Uani 0.5 1 d G . P C 1
H12A H 0.307524 0.953424 0.267860 0.037 Uiso 0.5 1 calc R U P C 1
C13A C 0.2510(9) 0.8343(7) 0.3318(6) 0.0302(18) Uani 0.5 1 d G . P C 1
H13A H 0.355535 0.856484 0.369904 0.036 Uiso 0.5 1 calc R U P C 1
C8B C 0.1754(13) 0.7415(8) 0.3183(9) 0.024(3) Uani 0.5 1 d G . P B 2
C9B C 0.0169(11) 0.7325(13) 0.2965(13) 0.032(2) Uani 0.5 1 d G . P B 2
H9B H -0.063950 0.687845 0.321361 0.039 Uiso 0.5 1 calc R U P B 2
C10B C -0.0234(9) 0.7890(17) 0.2382(14) 0.029(2) Uani 0.5 1 d G . P B 2
H10B H -0.131765 0.782897 0.223307 0.035 Uiso 0.5 1 calc R U P B 2
C11B C 0.0949(14) 0.8544(14) 0.2018(10) 0.023(2) Uani 0.5 1 d G . P B 2
C12B C 0.2534(11) 0.8633(8) 0.2237(7) 0.031(2) Uani 0.5 1 d G . P B 2
H12B H 0.334220 0.907988 0.198812 0.037 Uiso 0.5 1 calc R U P B 2
C13B C 0.2937(9) 0.8068(8) 0.2819(6) 0.0302(18) Uani 0.5 1 d G . P B 2
H13B H 0.402039 0.812937 0.296866 0.036 Uiso 0.5 1 calc R U P B 2
C14 C 0.0453(6) 0.9167(4) 0.1426(4) 0.0258(11) Uani 1 1 d . . . . .
C15A C 0.2329(19) 0.7365(19) 0.5005(9) 0.022(3) Uani 0.5 1 d G . P C 1
C16A C 0.2143(13) 0.8404(18) 0.5615(13) 0.025(3) Uani 0.5 1 d G . P C 1
H16A H 0.148744 0.869232 0.530972 0.030 Uiso 0.5 1 calc R U P C 1
C17A C 0.292(2) 0.9023(14) 0.6671(13) 0.029(2) Uani 0.5 1 d G . P C 1
H17A H 0.279140 0.973279 0.708788 0.035 Uiso 0.5 1 calc R U P C 1
C18A C 0.388(3) 0.8601(16) 0.7118(10) 0.0223(9) Uani 0.5 1 d DG . P C 1
C19A C 0.406(3) 0.7562(17) 0.6508(15) 0.0238(14) Uani 0.5 1 d G . P C 1
H19A H 0.471884 0.727439 0.681378 0.029 Uiso 0.5 1 calc R U P C 1
C20A C 0.329(3) 0.6944(16) 0.5452(15) 0.028(2) Uani 0.5 1 d G . P C 1
H20A H 0.341489 0.623390 0.503562 0.034 Uiso 0.5 1 calc R U P C 1
C15B C 0.2762(19) 0.7436(19) 0.4904(9) 0.022(3) Uani 0.5 1 d G . P B 2
C16B C 0.2635(14) 0.8494(18) 0.5521(13) 0.025(3) Uani 0.5 1 d G . P B 2
H16B H 0.214414 0.885889 0.519873 0.030 Uiso 0.5 1 calc R U P B 2
C17B C 0.323(2) 0.9017(14) 0.6612(13) 0.029(2) Uani 0.5 1 d G . P B 2
H17B H 0.314175 0.973973 0.703404 0.035 Uiso 0.5 1 calc R U P B 2
C18B C 0.395(3) 0.8483(16) 0.7084(10) 0.0223(9) Uani 0.5 1 d DG . P B 2
C19B C 0.407(3) 0.7425(17) 0.6466(15) 0.0238(14) Uani 0.5 1 d G . P B 2
H19B H 0.456475 0.705974 0.678880 0.029 Uiso 0.5 1 calc R U P B 2
C20B C 0.348(3) 0.6902(16) 0.5376(14) 0.028(2) Uani 0.5 1 d G . P B 2
H20B H 0.356714 0.617889 0.495349 0.034 Uiso 0.5 1 calc R U P B 2
C21 C 0.4618(6) 0.9142(5) 0.8274(4) 0.0276(11) Uani 1 1 d D . . . .
C22A C 0.5185(18) 0.2846(12) -0.0246(12) 0.053(3) Uani 0.555(5) 1 d D . P A 1
C22B C 0.555(2) 0.2960(14) -0.0023(13) 0.053(3) Uani 0.445(5) 1 d D . P A 2
C23A C 0.507(2) 0.2532(14) -0.1448(10) 0.069(3) Uani 0.555(5) 1 d D . P A 1
H23A H 0.410471 0.186243 -0.183394 0.104 Uiso 0.555(5) 1 calc R U P A 1
H23B H 0.601792 0.234727 -0.168167 0.104 Uiso 0.555(5) 1 calc R U P A 1
H23C H 0.502382 0.318473 -0.159611 0.104 Uiso 0.555(5) 1 calc R U P A 1
C23B C 0.703(2) 0.2744(19) 0.0395(14) 0.069(3) Uani 0.445(5) 1 d D . P A 2
H23D H 0.721847 0.307041 0.117690 0.104 Uiso 0.445(5) 1 calc R U P A 2
H23E H 0.797929 0.311300 0.015090 0.104 Uiso 0.445(5) 1 calc R U P A 2
H23F H 0.682492 0.191478 0.011827 0.104 Uiso 0.445(5) 1 calc R U P A 2
C24A C 0.8010(18) 0.4036(18) 0.000(2) 0.101(5) Uani 0.555(5) 1 d D U P A 1
H24A H 0.870003 0.357350 -0.005906 0.152 Uiso 0.555(5) 1 calc R U P A 1
H24B H 0.856981 0.482078 0.053914 0.152 Uiso 0.555(5) 1 calc R U P A 1
H24C H 0.775198 0.405631 -0.068671 0.152 Uiso 0.555(5) 1 calc R U P A 1
C24B C 0.441(2) 0.408(2) -0.051(2) 0.101(5) Uani 0.445(5) 1 d D . P A 2
H24D H 0.356785 0.332570 -0.087704 0.152 Uiso 0.445(5) 1 calc R U P A 2
H24E H 0.468377 0.443810 -0.101585 0.152 Uiso 0.445(5) 1 calc R U P A 2
H24F H 0.402200 0.457333 0.007618 0.152 Uiso 0.445(5) 1 calc R U P A 2
C25A C 0.655(2) 0.3845(14) 0.1524(13) 0.087(3) Uani 0.555(5) 1 d D U P A 1
H25A H 0.616980 0.449546 0.182043 0.130 Uiso 0.555(5) 1 calc R U P A 1
H25B H 0.764169 0.405923 0.188867 0.130 Uiso 0.555(5) 1 calc R U P A 1
H25C H 0.584171 0.318295 0.162601 0.130 Uiso 0.555(5) 1 calc R U P A 1
C25B C 0.752(2) 0.4828(17) 0.021(2) 0.087(3) Uani 0.445(5) 1 d D . P A 2
H25D H 0.814323 0.480477 0.080230 0.130 Uiso 0.445(5) 1 calc R U P A 2
H25E H 0.742540 0.559268 0.043168 0.130 Uiso 0.445(5) 1 calc R U P A 2
H25F H 0.804917 0.466962 -0.040935 0.130 Uiso 0.445(5) 1 calc R U P A 2
O8 O 0.6218(7) 0.6827(5) 0.3523(5) 0.0775(18) Uani 1 1 d . . . . .
N3 N 0.7463(9) 0.7430(8) 0.5175(6) 0.077(2) Uani 1 1 d . . . . .
C26 C 0.6918(11) 0.7559(10) 0.4386(9) 0.083(3) Uani 1 1 d . . . . .
C27 C 0.7222(14) 0.8868(8) 0.4651(10) 0.107(4) Uani 1 1 d . . . . .
H27A H 0.692718 0.895059 0.399701 0.160 Uiso 1 1 calc R U . . .
H27B H 0.835723 0.931714 0.494512 0.160 Uiso 1 1 calc R U . . .
H27C H 0.656884 0.914851 0.517532 0.160 Uiso 1 1 calc R U . . .
C28 C 0.7132(12) 0.6180(8) 0.4978(9) 0.087(3) Uani 1 1 d . . . . .
H28A H 0.649454 0.568159 0.426376 0.130 Uiso 1 1 calc R U . . .
H28B H 0.653838 0.600664 0.551407 0.130 Uiso 1 1 calc R U . . .
H28C H 0.814865 0.604504 0.502823 0.130 Uiso 1 1 calc R U . . .
C29 C 0.8246(10) 0.8282(7) 0.6264(6) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.854189 0.905899 0.628386 0.095 Uiso 1 1 calc R U . . .
H29B H 0.921086 0.814967 0.647203 0.095 Uiso 1 1 calc R U . . .
H29C H 0.750561 0.820282 0.676182 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.3120(5) 2 ?
Eu1 O1 2.299(4) . ?
Eu1 O2 2.370(4) 2 ?
Eu1 O3 2.344(4) 1_545 ?
Eu1 O4 2.359(3) 2_565 ?
Eu1 O5 2.316(4) 1_544 ?
Eu1 O6 2.340(3) 2_666 ?
Eu1 O7A 2.388(8) . ?
Eu1 O7B 2.409(11) . ?
Eu1 C7 3.259(5) 2 ?
O1 C7 1.241(7) . ?
O2 C7 1.242(7) . ?
O3 C14 1.266(7) . ?
O4 C14 1.244(6) . ?
O5 C21 1.258(7) . ?
O6 C21 1.256(7) . ?
O7A C22A 1.232(14) . ?
O7B C22B 1.235(16) . ?
N1B C1B 1.409(18) . ?
N1B C8B 1.422(17) . ?
N1B C15B 1.431(18) . ?
N1A C1A 1.442(18) . ?
N1A C8A 1.434(17) . ?
N1A C15A 1.380(19) . ?
N2A C22A 1.277(14) . ?
N2A C24A 1.448(14) . ?
N2A C25A 1.530(15) . ?
N2B C22B 1.277(16) . ?
N2B C24B 1.513(16) . ?
N2B C25B 1.496(16) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7 1.518(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7 1.482(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C14 1.514(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B C14 1.501(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C21 1.496(12) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B C21 1.523(12) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C22A C23A 1.533(15) . ?
C22B C23B 1.564(17) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O8 C26 1.202(11) . ?
N3 C26 1.260(12) . ?
N3 C28 1.518(12) . ?
N3 C29 1.473(10) . ?
C26 C27 1.578(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Eu1 Eu1 53.23(13) . 2 ?
O1 Eu1 O2 123.94(17) . 2 ?
O1 Eu1 O3 78.77(16) . 1_545 ?
O1 Eu1 O4 77.14(14) . 2_565 ?
O1 Eu1 O5 158.75(17) . 1_544 ?
O1 Eu1 O6 88.01(15) . 2_666 ?
O1 Eu1 O7A 75.5(2) . . ?
O1 Eu1 O7B 87.3(3) . . ?
O1 Eu1 C7 106.30(16) . 2 ?
O2 Eu1 Eu1 70.81(11) 2 2 ?
O2 Eu1 O7A 144.9(3) 2 . ?
O2 Eu1 O7B 133.2(3) 2 . ?
O2 Eu1 C7 17.95(14) 2 2 ?
O3 Eu1 Eu1 59.38(10) 1_545 2 ?
O3 Eu1 O2 75.83(15) 1_545 2 ?
O3 Eu1 O4 125.37(14) 1_545 2_565 ?
O3 Eu1 O7A 139.3(3) 1_545 . ?
O3 Eu1 O7B 149.9(3) 1_545 . ?
O3 Eu1 C7 65.88(13) 1_545 2 ?
O4 Eu1 Eu1 66.87(10) 2_565 2 ?
O4 Eu1 O2 78.44(15) 2_565 2 ?
O4 Eu1 O7A 78.5(3) 2_565 . ?
O4 Eu1 O7B 76.0(4) 2_565 . ?
O4 Eu1 C7 75.14(13) 2_565 2 ?
O5 Eu1 Eu1 143.35(9) 1_544 2 ?
O5 Eu1 O2 73.75(15) 1_544 2 ?
O5 Eu1 O3 119.81(15) 1_544 1_545 ?
O5 Eu1 O4 97.27(14) 1_544 2_565 ?
O5 Eu1 O6 87.50(13) 1_544 2_666 ?
O5 Eu1 O7A 83.4(2) 1_544 . ?
O5 Eu1 O7B 71.5(3) 1_544 . ?
O5 Eu1 C7 91.70(13) 1_544 2 ?
O6 Eu1 Eu1 122.88(10) 2_666 2 ?
O6 Eu1 O2 130.17(16) 2_666 2 ?
O6 Eu1 O3 74.65(14) 2_666 1_545 ?
O6 Eu1 O4 150.80(15) 2_666 2_565 ?
O6 Eu1 O7A 73.4(3) 2_666 . ?
O6 Eu1 O7B 78.4(4) 2_666 . ?
O6 Eu1 C7 133.72(13) 2_666 2 ?
O7A Eu1 Eu1 122.2(3) . 2 ?
O7A Eu1 C7 152.3(3) . 2 ?
O7B Eu1 C7 144.2(3) . 2 ?
C7 Eu1 Eu1 53.07(10) 2 2 ?
C7 O1 Eu1 164.7(4) . . ?
C7 O2 Eu1 126.0(4) . 2 ?
C14 O3 Eu1 150.2(3) . 1_565 ?
C14 O4 Eu1 134.3(3) . 2_565 ?
C21 O5 Eu1 137.5(4) . 1_566 ?
C21 O6 Eu1 132.7(4) . 2_666 ?
C22A O7A Eu1 134.0(8) . . ?
C22B O7B Eu1 145.9(13) . . ?
C1B N1B C8B 117.5(14) . . ?
C1B N1B C15B 121.1(17) . . ?
C8B N1B C15B 120.7(15) . . ?
C8A N1A C1A 117.5(13) . . ?
C15A N1A C1A 119.9(17) . . ?
C15A N1A C8A 121.4(15) . . ?
C22A N2A C24A 129.0(15) . . ?
C22A N2A C25A 113.0(12) . . ?
C24A N2A C25A 118.1(14) . . ?
C22B N2B C24B 111.7(15) . . ?
C22B N2B C25B 125.3(15) . . ?
C25B N2B C24B 122.8(14) . . ?
C2A C1A N1A 120.5(10) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1A 119.4(10) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C7 116.8(15) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C7 122.9(16) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B N1B 119.3(10) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N1B 120.4(11) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C7 123.1(16) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7 116.9(16) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
O1 C7 Eu1 88.9(3) . 2 ?
O1 C7 O2 124.5(5) . . ?
O1 C7 C4A 118.3(12) . . ?
O1 C7 C4B 116.8(12) . . ?
O2 C7 Eu1 36.0(2) . 2 ?
O2 C7 C4A 117.2(12) . . ?
O2 C7 C4B 118.7(12) . . ?
C4A C7 Eu1 152.2(12) . 2 ?
C9A C8A N1A 119.1(9) . . ?
C9A C8A C13A 120.0 . . ?
C13A C8A N1A 120.9(9) . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C14 121.0(9) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A C14 118.8(8) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C9B C8B N1B 120.4(9) . . ?
C9B C8B C13B 120.0 . . ?
C13B C8B N1B 119.6(9) . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C14 117.7(9) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B C14 122.3(9) . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
O3 C14 C11A 122.1(6) . . ?
O3 C14 C11B 111.4(6) . . ?
O4 C14 O3 125.2(5) . . ?
O4 C14 C11A 112.7(6) . . ?
O4 C14 C11B 123.2(7) . . ?
N1A C15A C16A 116.7(17) . . ?
N1A C15A C20A 123.3(17) . . ?
C16A C15A C20A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C21 123.7(11) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A C21 116.0(11) . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C16B C15B N1B 123.4(17) . . ?
C16B C15B C20B 120.0 . . ?
C20B C15B N1B 116.6(17) . . ?
C15B C16B H16B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B C21 116.2(11) . . ?
C19B C18B C21 123.7(11) . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
O5 C21 C18A 115.3(7) . . ?
O5 C21 C18B 122.0(7) . . ?
O6 C21 O5 124.2(4) . . ?
O6 C21 C18A 120.5(7) . . ?
O6 C21 C18B 113.8(7) . . ?
O7A C22A N2A 125.0(14) . . ?
O7A C22A C23A 119.2(13) . . ?
N2A C22A C23A 115.8(13) . . ?
O7B C22B N2B 124.8(17) . . ?
O7B C22B C23B 121.0(16) . . ?
N2B C22B C23B 114.2(16) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N2A C24A H24A 109.5 . . ?
N2A C24A H24B 109.5 . . ?
N2A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N2B C24B H24D 109.5 . . ?
N2B C24B H24E 109.5 . . ?
N2B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N2A C25A H25A 109.5 . . ?
N2A C25A H25B 109.5 . . ?
N2A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N2B C25B H25D 109.5 . . ?
N2B C25B H25E 109.5 . . ?
N2B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 N3 C28 113.5(9) . . ?
C26 N3 C29 130.5(9) . . ?
C29 N3 C28 115.8(7) . . ?
O8 C26 N3 128.1(11) . . ?
O8 C26 C27 120.4(10) . . ?
N3 C26 C27 111.4(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O1 C7 Eu1 -5.1(15) . . . 2 ?
Eu1 O1 C7 O2 1.1(18) . . . . ?
Eu1 O1 C7 C4A -179(2) . . . . ?
Eu1 O1 C7 C4B -178(2) . . . . ?
Eu1 O2 C7 O1 -10.5(8) 2 . . . ?
Eu1 O2 C7 C4A 169.8(17) 2 . . . ?
Eu1 O2 C7 C4B 168.1(18) 2 . . . ?
Eu1 O3 C14 O4 6.1(11) 1_565 . . . ?
Eu1 O3 C14 C11A -173.3(8) 1_565 . . . ?
Eu1 O3 C14 C11B -178.4(8) 1_565 . . . ?
Eu1 O4 C14 O3 21.8(8) 2_565 . . . ?
Eu1 O4 C14 C11A -158.7(7) 2_565 . . . ?
Eu1 O4 C14 C11B -153.2(8) 2_565 . . . ?
Eu1 O5 C21 O6 -87.1(7) 1_566 . . . ?
Eu1 O5 C21 C18A 93.4(12) 1_566 . . . ?
Eu1 O5 C21 C18B 93.1(13) 1_566 . . . ?
Eu1 O6 C21 O5 -24.2(8) 2_666 . . . ?
Eu1 O6 C21 C18A 155.3(12) 2_666 . . . ?
Eu1 O6 C21 C18B 155.6(11) 2_666 . . . ?
Eu1 O7A C22A N2A -113.5(15) . . . . ?
Eu1 O7A C22A C23A 65.8(18) . . . . ?
Eu1 O7B C22B N2B -161.3(13) . . . . ?
Eu1 O7B C22B C23B 18(2) . . . . ?
N1B C1B C2B C3B 173(2) . . . . ?
N1B C1B C6B C5B -173(2) . . . . ?
N1B C8B C9B C10B 180.0(11) . . . . ?
N1B C8B C13B C12B -180.0(11) . . . . ?
N1B C15B C16B C17B 179.8(15) . . . . ?
N1B C15B C20B C19B -179.8(14) . . . . ?
N1A C1A C2A C3A 177(2) . . . . ?
N1A C1A C6A C5A -177(2) . . . . ?
N1A C8A C9A C10A -177.9(10) . . . . ?
N1A C8A C13A C12A 177.9(10) . . . . ?
N1A C15A C16A C17A -178.8(14) . . . . ?
N1A C15A C20A C19A 178.8(16) . . . . ?
C1A N1A C8A C9A 61.4(12) . . . . ?
C1A N1A C8A C13A -116.5(11) . . . . ?
C1A N1A C15A C16A -161.9(12) . . . . ?
C1A N1A C15A C20A 19.3(16) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7 -173(3) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7 Eu1 29(4) . . . 2 ?
C3A C4A C7 O1 -163.3(11) . . . . ?
C3A C4A C7 O2 16(2) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A C4A C7 Eu1 -143.9(19) . . . 2 ?
C5A C4A C7 O1 24(3) . . . . ?
C5A C4A C7 O2 -156.8(13) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1B N1B C8B C9B 73.9(11) . . . . ?
C1B N1B C8B C13B -106.1(11) . . . . ?
C1B N1B C15B C16B -155.6(13) . . . . ?
C1B N1B C15B C20B 24.2(15) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7 -178(3) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7 Eu1 39(5) . . . 2 ?
C3B C4B C7 O1 -158.3(14) . . . . ?
C3B C4B C7 O2 23(3) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C5B C4B C7 Eu1 -140(2) . . . 2 ?
C5B C4B C7 O1 23(2) . . . . ?
C5B C4B C7 O2 -155.4(11) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7 C4A C5A C6A 173(3) . . . . ?
C7 C4B C5B C6B 178(3) . . . . ?
C8A N1A C1A C2A -110.8(15) . . . . ?
C8A N1A C1A C6A 66.0(16) . . . . ?
C8A N1A C15A C16A 30.7(18) . . . . ?
C8A N1A C15A C20A -148.1(12) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C14 174.6(11) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C11A C14 O3 -144.4(6) . . . . ?
C10A C11A C14 O4 36.1(8) . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C12A C11A C14 O3 30.3(13) . . . . ?
C12A C11A C14 O4 -149.2(7) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
C8B N1B C1B C2B -104.9(15) . . . . ?
C8B N1B C1B C6B 68.3(16) . . . . ?
C8B N1B C15B C16B 14(2) . . . . ?
C8B N1B C15B C20B -166.0(11) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C10B C11B C14 -178.0(11) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C11B C14 O3 -166.5(5) . . . . ?
C10B C11B C14 O4 9.1(10) . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
C12B C11B C14 O3 15.6(12) . . . . ?
C12B C11B C14 O4 -168.8(7) . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C14 C11A C12A C13A -174.7(11) . . . . ?
C14 C11B C12B C13B 177.9(12) . . . . ?
C15A N1A C1A C2A 81.3(18) . . . . ?
C15A N1A C1A C6A -101.9(17) . . . . ?
C15A N1A C8A C9A -130.9(13) . . . . ?
C15A N1A C8A C13A 51.2(15) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A C21 -173.4(19) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C21 O5 -1.8(19) . . . . ?
C17A C18A C21 O6 178.7(10) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C19A C18A C21 O5 -175.5(9) . . . . ?
C19A C18A C21 O6 5.0(15) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C15B N1B C1B C2B 65(2) . . . . ?
C15B N1B C1B C6B -121.5(16) . . . . ?
C15B N1B C8B C9B -96.3(14) . . . . ?
C15B N1B C8B C13B 83.7(13) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B C21 177.7(17) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C21 O5 9.3(18) . . . . ?
C17B C18B C21 O6 -170.4(9) . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C19B C18B C21 O5 -173.1(10) . . . . ?
C19B C18B C21 O6 7.2(16) . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
C21 C18A C19A C20A 173.9(18) . . . . ?
C21 C18B C19B C20B -177.5(19) . . . . ?
C24A N2A C22A O7A 178.4(15) . . . . ?
C24A N2A C22A C23A -1(2) . . . . ?
C24B N2B C22B O7B -3(2) . . . . ?
C24B N2B C22B C23B 178.2(16) . . . . ?
C25A N2A C22A O7A -3.1(17) . . . . ?
C25A N2A C22A C23A 177.5(12) . . . . ?
C25B N2B C22B O7B -179.1(17) . . . . ?
C25B N2B C22B C23B 2(2) . . . . ?
C28 N3 C26 O8 -1.4(16) . . . . ?
C28 N3 C26 C27 177.3(9) . . . . ?
C29 N3 C26 O8 -176.1(10) . . . . ?
C29 N3 C26 C27 2.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8310(18)
2 0.1690(18)

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

data_1-Pr_tw
_database_code_depnum_ccdc_archive 'CCDC 2110294'
loop_
_audit_author_name
_audit_author_address
'Qingxia Yao'
;Liaocheng University
China
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N2 O7 Pr, C4 H9 N O'
_chemical_formula_sum            'C29 H30 N3 O8 Pr'
_chemical_formula_weight         689.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9119(3)
_cell_length_b                   13.3816(5)
_cell_length_c                   13.7490(5)
_cell_angle_alpha                112.080(3)
_cell_angle_beta                 92.371(3)
_cell_angle_gamma                107.734(3)
_cell_volume                     1424.45(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0130
_cell_measurement_theta_min      2.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6889
_reflns_number_total             7574
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+6.9991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.789(2)
 0.211(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O7A-C22A = O7B-C22B
 1.2 with sigma of 0.02
 N1B-C1A = N1A-C1B = N1B-C8A = N1A-C8B = N1B-C15A = N1A-C15B
 1.49 with sigma of 0.02
 C22A-N2A = C22B-N2B
 1.27 with sigma of 0.02
 N2A-C24A = N2A-C25A = N2B-C24B = N2B-C25B
 1.5 with sigma of 0.02
 C22A-C23A = C22B-C23B
 1.54 with sigma of 0.02
 C4A-C7 = C4B-C7 = C18A-C21 = C18B-C21
 1.52 with sigma of 0.02
 Pr1-O7A \\sim Pr1-O7B
 with sigma of 0.02
4. Restrained planarity
 O7A, N2A, C22A, C23A, C24A, C25A
 with sigma of 0.1
 O7B, N2B, C22B, C23B, C24B, C25B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C1B) \\sim Ueq,
Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(N1B) = Uanis(N1A)
Uanis(O7A) = Uanis(O7B)
Uanis(N2A) = Uanis(N2B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B) = Uanis(C28)
Uanis(C8A) = Uanis(C8B)
Uanis(C9A) = Uanis(C9B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B) = Uanis(C4A)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
6. Others
 Sof(O7B)=Sof(N2B)=Sof(C22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(O7A)=Sof(N2A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: N1B(0.5) N1A(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) C2B(0.5) H2B(0.5)
 C3B(0.5) H3B(0.5) C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C8A(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C8B(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) C12B(0.5)
 H12B(0.5) C13B(0.5) H13B(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5)
 H17A(0.5) C18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C15B(0.5)
 C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5) C18B(0.5) C19B(0.5) H19B(0.5)
 C20B(0.5) H20B(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B), C5B(H5B),
 C6B(H6B), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C9B(H9B), C10B(H10B),
 C12B(H12B), C13B(H13B), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A),
 C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B)
7.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C8A(C9A,C10A,C11A,C12A,
 C13A), C8B(C9B,C10B,C11B,C12B,C13B), C15A(C16A,C17A,C18A,C19A,C20A), C15B(C16B,
 C17B,C18B,C19B,C20B)
7.c Idealised Me refined with riding coordinates:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F)
7.d Idealised Me refined as rotating group:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C25B(H25D,
 H25E,H25F), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.25059(3) 0.05237(2) -0.01095(2) 0.01903(9) Uani 1 1 d D . . . .
O1 O 0.1207(7) 0.1649(5) 0.0943(4) 0.0508(14) Uani 1 1 d . . . . .
O2 O -0.1204(7) 0.1414(4) 0.1352(4) 0.0481(13) Uani 1 1 d . . . . .
O3 O 0.1549(6) 0.9532(4) 0.0952(4) 0.0423(11) Uani 1 1 d . . . . .
O4 O -0.0899(6) 0.9245(4) 0.1366(4) 0.0390(11) Uani 1 1 d . . . . .
O5 O 0.4351(5) 1.0043(4) 0.8834(4) 0.0394(11) Uani 1 1 d . . . . .
O6 O 0.5459(6) 0.8703(4) 0.8625(4) 0.0393(11) Uani 1 1 d . . . . .
O7A O 0.401(2) 0.2437(8) 0.0082(13) 0.040(3) Uani 0.547(7) 1 d D . P A 1
O7B O 0.419(3) 0.2225(11) -0.0267(16) 0.040(3) Uani 0.453(7) 1 d D . P A 2
N1B N 0.218(2) 0.6848(19) 0.3782(17) 0.035(4) Uani 0.5 1 d . . P B 2
N1A N 0.156(2) 0.6817(19) 0.3961(17) 0.035(4) Uani 0.5 1 d . . P C 1
N2A N 0.6530(15) 0.3537(11) 0.0342(13) 0.071(4) Uani 0.547(7) 1 d D . P A 1
N2B N 0.5813(17) 0.3890(12) -0.0066(15) 0.071(4) Uani 0.453(7) 1 d D . P A 2
C1A C 0.1291(19) 0.5602(11) 0.335(2) 0.028(3) Uani 0.5 1 d G U P C 1
C2A C 0.003(2) 0.4768(17) 0.347(2) 0.032(3) Uani 0.5 1 d G U P C 1
H2A H -0.062363 0.498825 0.398736 0.039 Uiso 0.5 1 calc R U P C 1
C3A C -0.029(3) 0.3612(14) 0.284(2) 0.030(2) Uani 0.5 1 d G U P C 1
H3A H -0.115208 0.304165 0.292526 0.036 Uiso 0.5 1 calc R U P C 1
C4A C 0.066(3) 0.3289(12) 0.209(2) 0.0256(15) Uani 0.5 1 d DG U P C 1
C5A C 0.193(3) 0.4123(19) 0.197(2) 0.042(3) Uani 0.5 1 d G U P C 1
H5A H 0.257832 0.390315 0.145699 0.051 Uiso 0.5 1 calc R U P C 1
C6A C 0.224(3) 0.5280(16) 0.260(2) 0.046(4) Uani 0.5 1 d G U P C 1
H6A H 0.310680 0.584977 0.251909 0.056 Uiso 0.5 1 calc R U P C 1
C1B C 0.1766(19) 0.5635(11) 0.327(2) 0.028(3) Uani 0.5 1 d G U P B 2
C2B C 0.047(2) 0.4930(16) 0.3516(19) 0.032(3) Uani 0.5 1 d G U P B 2
H2B H -0.006454 0.525941 0.406437 0.039 Uiso 0.5 1 calc R U P B 2
C3B C -0.003(3) 0.3744(15) 0.295(2) 0.030(2) Uani 0.5 1 d G U P B 2
H3B H -0.091294 0.326280 0.312068 0.036 Uiso 0.5 1 calc R U P B 2
C4B C 0.076(3) 0.3263(11) 0.215(2) 0.0256(15) Uani 0.5 1 d DG U P B 2
C5B C 0.205(3) 0.3967(18) 0.191(2) 0.042(3) Uani 0.5 1 d G U P B 2
H5B H 0.258793 0.363814 0.136053 0.051 Uiso 0.5 1 calc R U P B 2
C6B C 0.255(3) 0.5153(17) 0.247(2) 0.046(4) Uani 0.5 1 d G U P B 2
H6B H 0.343635 0.563476 0.230422 0.056 Uiso 0.5 1 calc R U P B 2
C7 C 0.0192(8) 0.2012(5) 0.1419(5) 0.0308(13) Uani 1 1 d D . . . .
C8A C 0.1263(17) 0.7449(10) 0.3374(11) 0.032(4) Uani 0.5 1 d G . P C 1
C9A C -0.0258(14) 0.7121(14) 0.2807(16) 0.036(3) Uani 0.5 1 d G . P C 1
H9A H -0.111031 0.650640 0.283757 0.044 Uiso 0.5 1 calc R U P C 1
C10A C -0.0533(11) 0.7692(19) 0.2196(16) 0.038(3) Uani 0.5 1 d G . P C 1
H10A H -0.157326 0.746859 0.180836 0.046 Uiso 0.5 1 calc R U P C 1
C11A C 0.0713(16) 0.8592(15) 0.2151(12) 0.029(2) Uani 0.5 1 d G . P C 1
C12A C 0.2235(12) 0.8919(9) 0.2718(8) 0.032(2) Uani 0.5 1 d G . P C 1
H12A H 0.308674 0.953373 0.268809 0.039 Uiso 0.5 1 calc R U P C 1
C13A C 0.2510(11) 0.8348(9) 0.3330(8) 0.035(2) Uani 0.5 1 d G . P C 1
H13A H 0.354971 0.857156 0.371733 0.043 Uiso 0.5 1 calc R U P C 1
C8B C 0.1750(16) 0.7410(10) 0.3179(11) 0.032(4) Uani 0.5 1 d G . P B 2
C9B C 0.0169(13) 0.7327(15) 0.2965(16) 0.036(3) Uani 0.5 1 d G . P B 2
H9B H -0.063937 0.688175 0.321387 0.044 Uiso 0.5 1 calc R U P B 2
C10B C -0.0231(10) 0.7897(19) 0.2389(16) 0.038(3) Uani 0.5 1 d G . P B 2
H10B H -0.131250 0.783999 0.224291 0.046 Uiso 0.5 1 calc R U P B 2
C11B C 0.0951(16) 0.8549(16) 0.2025(12) 0.029(2) Uani 0.5 1 d G . P B 2
C12B C 0.2533(13) 0.8631(9) 0.2239(8) 0.032(2) Uani 0.5 1 d G . P B 2
H12B H 0.334065 0.907706 0.199029 0.039 Uiso 0.5 1 calc R U P B 2
C13B C 0.2933(11) 0.8062(9) 0.2815(8) 0.035(2) Uani 0.5 1 d G . P B 2
H13B H 0.401380 0.811883 0.296126 0.043 Uiso 0.5 1 calc R U P B 2
C14 C 0.0463(7) 0.9158(5) 0.1417(5) 0.0285(12) Uani 1 1 d . . . . .
C15A C 0.247(7) 0.743(4) 0.4965(17) 0.041(4) Uani 0.5 1 d G . P C 1
C16A C 0.224(6) 0.845(5) 0.558(3) 0.044(6) Uani 0.5 1 d G . P C 1
H16A H 0.159811 0.874343 0.526840 0.052 Uiso 0.5 1 calc R U P C 1
C17A C 0.296(4) 0.905(3) 0.665(3) 0.035(3) Uani 0.5 1 d G . P C 1
H17A H 0.280048 0.974521 0.706731 0.043 Uiso 0.5 1 calc R U P C 1
C18A C 0.390(3) 0.8625(13) 0.7102(11) 0.0256(15) Uani 0.5 1 d DG . P C 1
C19A C 0.413(4) 0.7606(17) 0.649(2) 0.023(3) Uani 0.5 1 d G . P C 1
H19A H 0.477488 0.731672 0.679812 0.028 Uiso 0.5 1 calc R U P C 1
C20A C 0.342(7) 0.701(3) 0.542(2) 0.031(4) Uani 0.5 1 d G . P C 1
H20A H 0.357252 0.631492 0.499920 0.037 Uiso 0.5 1 calc R U P C 1
C15B C 0.261(7) 0.736(4) 0.4944(17) 0.041(4) Uani 0.5 1 d G . P B 2
C16B C 0.254(6) 0.844(4) 0.555(3) 0.044(6) Uani 0.5 1 d G . P B 2
H16B H 0.204733 0.880506 0.523465 0.052 Uiso 0.5 1 calc R U P B 2
C17B C 0.321(4) 0.899(3) 0.663(3) 0.035(3) Uani 0.5 1 d G . P B 2
H17B H 0.316289 0.972332 0.705053 0.043 Uiso 0.5 1 calc R U P B 2
C18B C 0.394(3) 0.8455(13) 0.7101(11) 0.0256(15) Uani 0.5 1 d DG . P B 2
C19B C 0.400(4) 0.7378(16) 0.649(2) 0.023(3) Uani 0.5 1 d G . P B 2
H19B H 0.449794 0.701407 0.680971 0.028 Uiso 0.5 1 calc R U P B 2
C20B C 0.334(7) 0.683(3) 0.541(2) 0.031(4) Uani 0.5 1 d G . P B 2
H20B H 0.338238 0.609579 0.499383 0.037 Uiso 0.5 1 calc R U P B 2
C21 C 0.4624(7) 0.9147(6) 0.8271(4) 0.0318(13) Uani 1 1 d D . . . .
C22A C 0.519(2) 0.2856(13) -0.0246(14) 0.061(4) Uani 0.547(7) 1 d D . P A 1
C22B C 0.553(2) 0.2938(15) -0.0011(15) 0.061(4) Uani 0.453(7) 1 d D . P A 2
C23A C 0.506(2) 0.2510(17) -0.1449(13) 0.074(4) Uani 0.547(7) 1 d D . P A 1
H23A H 0.408850 0.184128 -0.182116 0.111 Uiso 0.547(7) 1 calc R U P A 1
H23B H 0.599877 0.231590 -0.168155 0.111 Uiso 0.547(7) 1 calc R U P A 1
H23C H 0.501237 0.315178 -0.161512 0.111 Uiso 0.547(7) 1 calc R U P A 1
C23B C 0.702(3) 0.274(2) 0.0398(18) 0.074(4) Uani 0.453(7) 1 d D . P A 2
H23D H 0.720942 0.306324 0.117916 0.111 Uiso 0.453(7) 1 calc R U P A 2
H23E H 0.795476 0.311548 0.015274 0.111 Uiso 0.453(7) 1 calc R U P A 2
H23F H 0.682567 0.191244 0.011999 0.111 Uiso 0.453(7) 1 calc R U P A 2
C24A C 0.803(2) 0.404(2) 0.001(3) 0.111(7) Uani 0.547(7) 1 d D U P A 1
H24A H 0.864351 0.351752 -0.013360 0.166 Uiso 0.547(7) 1 calc R U P A 1
H24B H 0.866145 0.478137 0.058334 0.166 Uiso 0.547(7) 1 calc R U P A 1
H24C H 0.777730 0.414478 -0.063486 0.166 Uiso 0.547(7) 1 calc R U P A 1
C24B C 0.440(2) 0.405(3) -0.055(3) 0.111(7) Uani 0.453(7) 1 d D . P A 2
H24D H 0.355717 0.329673 -0.093988 0.166 Uiso 0.453(7) 1 calc R U P A 2
H24E H 0.473443 0.440790 -0.104731 0.166 Uiso 0.453(7) 1 calc R U P A 2
H24F H 0.398553 0.453926 0.001305 0.166 Uiso 0.453(7) 1 calc R U P A 2
C25A C 0.657(3) 0.3854(17) 0.1527(16) 0.096(3) Uani 0.547(7) 1 d D U P A 1
H25A H 0.615768 0.448834 0.182587 0.144 Uiso 0.547(7) 1 calc R U P A 1
H25B H 0.766801 0.409040 0.188347 0.144 Uiso 0.547(7) 1 calc R U P A 1
H25C H 0.589315 0.318640 0.163534 0.144 Uiso 0.547(7) 1 calc R U P A 1
C25B C 0.748(3) 0.477(2) 0.019(3) 0.096(3) Uani 0.453(7) 1 d D . P A 2
H25D H 0.809238 0.479308 0.080757 0.144 Uiso 0.453(7) 1 calc R U P A 2
H25E H 0.740430 0.552594 0.033914 0.144 Uiso 0.453(7) 1 calc R U P A 2
H25F H 0.801679 0.455074 -0.042856 0.144 Uiso 0.453(7) 1 calc R U P A 2
O8 O 0.6215(9) 0.6827(7) 0.3523(6) 0.084(2) Uani 1 1 d . . . . .
N3 N 0.7467(11) 0.7430(9) 0.5181(8) 0.084(3) Uani 1 1 d . . . . .
C26 C 0.6918(13) 0.7560(11) 0.4385(10) 0.084(3) Uani 1 1 d . . . . .
C27 C 0.7204(17) 0.8865(10) 0.4651(13) 0.117(6) Uani 1 1 d . . . . .
H27A H 0.676781 0.893351 0.402248 0.175 Uiso 1 1 calc R U . . .
H27B H 0.835521 0.930282 0.485116 0.175 Uiso 1 1 calc R U . . .
H27C H 0.666784 0.916786 0.524417 0.175 Uiso 1 1 calc R U . . .
C28 C 0.7130(16) 0.6185(9) 0.4989(11) 0.096(3) Uani 1 1 d . . . . .
H28A H 0.651200 0.568563 0.427068 0.144 Uiso 1 1 calc R U . . .
H28B H 0.651650 0.601191 0.551658 0.144 Uiso 1 1 calc R U . . .
H28C H 0.814410 0.605161 0.505653 0.144 Uiso 1 1 calc R U . . .
C29 C 0.8235(13) 0.8289(9) 0.6274(8) 0.074(3) Uani 1 1 d . . . . .
H29A H 0.857165 0.906144 0.628221 0.110 Uiso 1 1 calc R U . . .
H29B H 0.917194 0.814218 0.650365 0.110 Uiso 1 1 calc R U . . .
H29C H 0.747061 0.823256 0.675945 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.294(5) . ?
Pr1 O2 2.379(4) 2 ?
Pr1 O3 2.343(5) 1_545 ?
Pr1 O4 2.366(4) 2_565 ?
Pr1 O5 2.317(5) 1_544 ?
Pr1 O6 2.343(4) 2_666 ?
Pr1 O7A 2.407(9) . ?
Pr1 O7B 2.409(12) . ?
O1 C7 1.249(8) . ?
O2 C7 1.235(8) . ?
O3 C14 1.263(8) . ?
O4 C14 1.256(8) . ?
O5 C21 1.261(8) . ?
O6 C21 1.265(8) . ?
O7A C22A 1.221(15) . ?
O7B C22B 1.214(17) . ?
N1B C1B 1.42(3) . ?
N1B C8B 1.42(3) . ?
N1B C15B 1.46(3) . ?
N1A C1A 1.46(2) . ?
N1A C8A 1.44(2) . ?
N1A C15A 1.38(3) . ?
N2A C22A 1.270(16) . ?
N2A C24A 1.474(16) . ?
N2A C25A 1.517(17) . ?
N2B C22B 1.253(17) . ?
N2B C24B 1.510(17) . ?
N2B C25B 1.514(17) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7 1.515(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7 1.499(13) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C14 1.518(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B C14 1.501(12) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C21 1.511(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B C21 1.509(14) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C22A C23A 1.530(17) . ?
C22B C23B 1.552(18) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O8 C26 1.204(13) . ?
N3 C26 1.271(14) . ?
N3 C28 1.515(14) . ?
N3 C29 1.478(13) . ?
C26 C27 1.578(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Pr1 O2 124.0(2) . 2 ?
O1 Pr1 O3 78.8(2) . 1_545 ?
O1 Pr1 O4 77.24(18) . 2_565 ?
O1 Pr1 O5 158.7(2) . 1_544 ?
O1 Pr1 O6 87.68(18) . 2_666 ?
O1 Pr1 O7A 75.8(4) . . ?
O1 Pr1 O7B 87.2(5) . . ?
O2 Pr1 O7A 144.7(4) 2 . ?
O2 Pr1 O7B 133.4(4) 2 . ?
O3 Pr1 O2 75.70(18) 1_545 2 ?
O3 Pr1 O4 125.46(18) 1_545 2_565 ?
O3 Pr1 O6 74.42(17) 1_545 2_666 ?
O3 Pr1 O7A 139.6(4) 1_545 . ?
O3 Pr1 O7B 149.8(5) 1_545 . ?
O4 Pr1 O2 78.51(18) 2_565 2 ?
O4 Pr1 O7A 78.4(5) 2_565 . ?
O4 Pr1 O7B 76.1(7) 2_565 . ?
O5 Pr1 O2 73.90(18) 1_544 2 ?
O5 Pr1 O3 119.76(18) 1_544 1_545 ?
O5 Pr1 O4 97.28(18) 1_544 2_565 ?
O5 Pr1 O6 87.72(17) 1_544 2_666 ?
O5 Pr1 O7A 83.0(3) 1_544 . ?
O5 Pr1 O7B 71.4(5) 1_544 . ?
O6 Pr1 O2 130.18(19) 2_666 2 ?
O6 Pr1 O4 150.79(17) 2_666 2_565 ?
O6 Pr1 O7A 73.7(5) 2_666 . ?
O6 Pr1 O7B 78.4(6) 2_666 . ?
C7 O1 Pr1 164.6(5) . . ?
C7 O2 Pr1 125.7(4) . 2 ?
C14 O3 Pr1 150.6(4) . 1_565 ?
C14 O4 Pr1 133.7(4) . 2_565 ?
C21 O5 Pr1 137.9(4) . 1_566 ?
C21 O6 Pr1 132.1(4) . 2_666 ?
C22A O7A Pr1 134.8(10) . . ?
C22B O7B Pr1 144.8(19) . . ?
C1B N1B C8B 118(2) . . ?
C1B N1B C15B 116(3) . . ?
C8B N1B C15B 124(3) . . ?
C8A N1A C1A 117.0(19) . . ?
C15A N1A C1A 123(3) . . ?
C15A N1A C8A 118(3) . . ?
C22A N2A C24A 128.0(19) . . ?
C22A N2A C25A 114.8(15) . . ?
C24A N2A C25A 117.2(19) . . ?
C22B N2B C24B 115.1(17) . . ?
C22B N2B C25B 123.5(17) . . ?
C24B N2B C25B 120.9(17) . . ?
C2A C1A N1A 120.1(14) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1A 119.8(14) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C7 116.0(18) . . ?
C5A C4A C7 124.0(18) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B N1B 119.6(14) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N1B 120.2(14) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7 124.0(18) . . ?
C5B C4B C7 115.6(18) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
O1 C7 C4A 118.4(13) . . ?
O1 C7 C4B 116.4(13) . . ?
O2 C7 O1 124.9(6) . . ?
O2 C7 C4A 116.6(13) . . ?
O2 C7 C4B 118.6(13) . . ?
C9A C8A N1A 119.6(12) . . ?
C9A C8A C13A 120.0 . . ?
C13A C8A N1A 120.3(12) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C14 120.5(10) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A C14 119.3(10) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C9B C8B N1B 120.7(11) . . ?
C9B C8B C13B 120.0 . . ?
C13B C8B N1B 119.3(11) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C14 118.0(10) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B C14 122.0(10) . . ?
C11B C12B H12B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
O3 C14 C11A 122.4(7) . . ?
O3 C14 C11B 112.4(8) . . ?
O4 C14 O3 125.0(6) . . ?
O4 C14 C11A 112.6(8) . . ?
O4 C14 C11B 122.6(8) . . ?
N1A C15A C16A 116(4) . . ?
N1A C15A C20A 123(4) . . ?
C16A C15A C20A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A C21 124.5(17) . . ?
C19A C18A C21 115.4(17) . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C16B C15B N1B 122(4) . . ?
C16B C15B C20B 120.0 . . ?
C20B C15B N1B 117(4) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C21 114.5(17) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B C21 125.4(17) . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
O5 C21 O6 124.3(5) . . ?
O5 C21 C18A 115.1(9) . . ?
O5 C21 C18B 123.6(9) . . ?
O6 C21 C18A 120.6(9) . . ?
O6 C21 C18B 112.1(9) . . ?
O7A C22A N2A 124.4(18) . . ?
O7A C22A C23A 117.8(16) . . ?
N2A C22A C23A 117.7(16) . . ?
O7B C22B N2B 122.3(19) . . ?
O7B C22B C23B 123(2) . . ?
N2B C22B C23B 114.9(18) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N2A C24A H24A 109.5 . . ?
N2A C24A H24B 109.5 . . ?
N2A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N2B C24B H24D 109.5 . . ?
N2B C24B H24E 109.5 . . ?
N2B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N2A C25A H25A 109.5 . . ?
N2A C25A H25B 109.5 . . ?
N2A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
N2B C25B H25D 109.5 . . ?
N2B C25B H25E 109.5 . . ?
N2B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 N3 C28 113.7(11) . . ?
C26 N3 C29 130.0(11) . . ?
C29 N3 C28 116.0(10) . . ?
O8 C26 N3 128.0(13) . . ?
O8 C26 C27 120.4(12) . . ?
N3 C26 C27 111.6(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Pr1 O1 C7 O2 1(2) . . . . ?
Pr1 O1 C7 C4A -175.6(19) . . . . ?
Pr1 O1 C7 C4B 179.0(19) . . . . ?
Pr1 O2 C7 O1 -10.3(10) 2 . . . ?
Pr1 O2 C7 C4A 166.8(13) 2 . . . ?
Pr1 O2 C7 C4B 172.1(14) 2 . . . ?
Pr1 O3 C14 O4 3.5(13) 1_565 . . . ?
Pr1 O3 C14 C11A -173.6(10) 1_565 . . . ?
Pr1 O3 C14 C11B -178.4(9) 1_565 . . . ?
Pr1 O4 C14 O3 24.0(9) 2_565 . . . ?
Pr1 O4 C14 C11A -158.6(8) 2_565 . . . ?
Pr1 O4 C14 C11B -153.9(9) 2_565 . . . ?
Pr1 O5 C21 O6 -87.3(8) 1_566 . . . ?
Pr1 O5 C21 C18A 94.0(13) 1_566 . . . ?
Pr1 O5 C21 C18B 90.3(14) 1_566 . . . ?
Pr1 O6 C21 O5 -24.2(10) 2_666 . . . ?
Pr1 O6 C21 C18A 154.5(12) 2_666 . . . ?
Pr1 O6 C21 C18B 157.9(11) 2_666 . . . ?
Pr1 O7A C22A N2A -113(2) . . . . ?
Pr1 O7A C22A C23A 65(2) . . . . ?
Pr1 O7B C22B N2B -161.5(18) . . . . ?
Pr1 O7B C22B C23B 19(3) . . . . ?
N1B C1B C2B C3B 174(2) . . . . ?
N1B C1B C6B C5B -174(2) . . . . ?
N1B C8B C9B C10B 179.0(14) . . . . ?
N1B C8B C13B C12B -179.0(14) . . . . ?
N1B C15B C16B C17B -169(5) . . . . ?
N1B C15B C20B C19B 170(4) . . . . ?
N1A C1A C2A C3A 176(2) . . . . ?
N1A C1A C6A C5A -176(2) . . . . ?
N1A C8A C9A C10A -176.9(14) . . . . ?
N1A C8A C13A C12A 176.9(14) . . . . ?
N1A C15A C16A C17A 171(4) . . . . ?
N1A C15A C20A C19A -171(5) . . . . ?
C1A N1A C8A C9A 60.8(16) . . . . ?
C1A N1A C8A C13A -116.2(15) . . . . ?
C1A N1A C15A C16A -161.0(19) . . . . ?
C1A N1A C15A C20A 10(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C7 -178(2) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C7 O1 -161.4(13) . . . . ?
C3A C4A C7 O2 21(2) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A C4A C7 O1 21(2) . . . . ?
C5A C4A C7 O2 -156.6(15) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1B N1B C8B C9B 74.1(16) . . . . ?
C1B N1B C8B C13B -106.8(15) . . . . ?
C1B N1B C15B C16B -159(2) . . . . ?
C1B N1B C15B C20B 31(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7 -173(2) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7 O1 -161.2(15) . . . . ?
C3B C4B C7 O2 17(2) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C5B C4B C7 O1 26.0(19) . . . . ?
C5B C4B C7 O2 -156.2(13) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7 C4A C5A C6A 178(2) . . . . ?
C7 C4B C5B C6B 173(2) . . . . ?
C8A N1A C1A C2A -111.1(19) . . . . ?
C8A N1A C1A C6A 65(2) . . . . ?
C8A N1A C15A C16A 38(4) . . . . ?
C8A N1A C15A C20A -151(2) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C11A C14 175.0(13) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C11A C14 O3 -145.1(8) . . . . ?
C10A C11A C14 O4 37.4(9) . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C12A C11A C14 O3 29.9(15) . . . . ?
C12A C11A C14 O4 -147.6(9) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
C8B N1B C1B C2B -104(2) . . . . ?
C8B N1B C1B C6B 71(2) . . . . ?
C8B N1B C15B C16B 3(5) . . . . ?
C8B N1B C15B C20B -166.2(19) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C10B C11B C14 -179.3(13) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C11B C14 O3 -167.0(6) . . . . ?
C10B C11B C14 O4 11.1(11) . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
C12B C11B C14 O3 13.7(14) . . . . ?
C12B C11B C14 O4 -168.2(8) . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C14 C11A C12A C13A -175.0(13) . . . . ?
C14 C11B C12B C13B 179.3(13) . . . . ?
C15A N1A C1A C2A 88(4) . . . . ?
C15A N1A C1A C6A -96(4) . . . . ?
C15A N1A C8A C9A -137(3) . . . . ?
C15A N1A C8A C13A 46(4) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A C21 -175(2) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C21 O5 -2(2) . . . . ?
C17A C18A C21 O6 179.4(16) . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C19A C18A C21 O5 -176.9(16) . . . . ?
C19A C18A C21 O6 4(2) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C15B N1B C1B C2B 60(4) . . . . ?
C15B N1B C1B C6B -126(3) . . . . ?
C15B N1B C8B C9B -88(4) . . . . ?
C15B N1B C8B C13B 91(3) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C15B C20B C19B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B C21 179(2) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C21 O5 11(2) . . . . ?
C17B C18B C21 O6 -170.9(15) . . . . ?
C18B C19B C20B C15B 0.0 . . . . ?
C19B C18B C21 O5 -169.7(18) . . . . ?
C19B C18B C21 O6 8(2) . . . . ?
C20B C15B C16B C17B 0.0 . . . . ?
C21 C18A C19A C20A 175(2) . . . . ?
C21 C18B C19B C20B -179(3) . . . . ?
C24A N2A C22A O7A 176.8(17) . . . . ?
C24A N2A C22A C23A -1(2) . . . . ?
C24B N2B C22B O7B -4(2) . . . . ?
C24B N2B C22B C23B 175(2) . . . . ?
C25A N2A C22A O7A -2.6(19) . . . . ?
C25A N2A C22A C23A 179.3(15) . . . . ?
C25B N2B C22B O7B -176(2) . . . . ?
C25B N2B C22B C23B 3(3) . . . . ?
C28 N3 C26 O8 -1.6(19) . . . . ?
C28 N3 C26 C27 176.3(11) . . . . ?
C29 N3 C26 O8 -175.2(12) . . . . ?
C29 N3 C26 C27 2.7(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.789(2)
2 0.211(2)

