# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_20221001lxmeu_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2211726'
loop_
_audit_author_name
_audit_author_address
'Xiangmei Lu'
;Northwest University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Eu N5 O8, C5 H9 N O'
_chemical_formula_sum            'C25 H31 Eu N6 O9'
_chemical_formula_weight         711.52
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.0605(4)
_cell_length_b                   17.0516(4)
_cell_length_c                   25.3709(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5650.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4452
_reflns_number_total             5160
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+9.2385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Eu1-H1A \\sim Eu1-H1B
 with sigma of 0.02
 Eu1-H7A \\sim Eu1-H7B
 with sigma of 0.02
3. Rigid bond restraints
 O6, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 N5, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C9 \\sim C15 \\sim C5 \\sim C8 \\sim C10 \\sim C7 \\sim C3 \\sim C12 \\sim C6
\\sim C2 \\sim C21 \\sim C4 \\sim C14 \\sim C1 \\sim C11 \\sim C25 \\sim C13
\\sim C24 \\sim C22 \\sim C19 \\sim C23 \\sim C16 \\sim C17 \\sim C18 \\sim
C20: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
5.a Free rotating group:
 O1(H1A,H1B), O7(H7A,H7B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B), C19(H19A,H19B), C23(H23A,H23B), C17(H17A,
 H17B), C18(H18A,H18B)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C3(H3), C14(H14), C11(H11), C13(H13)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C20(H20A,H20B,H20C)
;
_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
Eu1 Eu 0.57072(2) 0.52211(2) 0.42375(2) 0.01565(5) Uani 1 1 d D . . . .
O4 O 0.84671(14) 0.15023(10) 0.44071(7) 0.0212(4) Uani 1 1 d . . . . .
O5 O 0.80364(14) 0.05365(10) 0.49380(7) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.53361(14) 0.42150(10) 0.50470(7) 0.0200(4) Uani 1 1 d . . . . .
O3 O 0.64747(15) 0.39712(10) 0.44296(7) 0.0237(4) Uani 1 1 d . . . . .
C9 C 0.5189(2) 0.16213(16) 0.61240(11) 0.0230(6) Uani 1 1 d . U . . .
C15 C 0.5814(2) 0.19305(16) 0.56808(10) 0.0211(6) Uani 1 1 d . U . . .
O1 O 0.40018(16) 0.46848(13) 0.41246(8) 0.0291(5) Uani 1 1 d G . . . .
H1A H 0.359367 0.462318 0.439231 0.044 Uiso 1 1 d DG U . . .
H1B H 0.360128 0.482667 0.386761 0.044 Uiso 1 1 d DG U . . .
O7 O 0.72778(17) 0.53670(13) 0.37312(9) 0.0377(6) Uani 1 1 d G . . . .
H7A H 0.775371 0.571920 0.377028 0.057 Uiso 1 1 d DG U . . .
H7B H 0.741156 0.515070 0.342820 0.057 Uiso 1 1 d DG U . . .
O6 O 0.48857(17) 0.60824(11) 0.36475(8) 0.0299(5) Uani 1 1 d . U . . .
O8 O 0.56375(16) 0.44571(12) 0.34001(7) 0.0295(5) Uani 1 1 d . . . . .
H8A H 0.507712 0.457419 0.322876 0.044 Uiso 1 1 d R U . . .
H8B H 0.613071 0.461074 0.319114 0.044 Uiso 1 1 d R U . . .
C5 C 0.6587(2) 0.14818(15) 0.54568(10) 0.0216(6) Uani 1 1 d . U . . .
H5 H 0.673709 0.097939 0.559906 0.026 Uiso 1 1 calc R U . . .
N1 N 0.2458(2) 0.03745(15) 0.73328(9) 0.0306(6) Uani 1 1 d . . . . .
N6 N 1.0329(2) 0.68750(16) 0.40785(12) 0.0416(7) Uani 1 1 d . . . . .
N3 N 0.3016(2) 0.01800(16) 0.81256(10) 0.0325(6) Uani 1 1 d . . . . .
O9 O 0.8795(2) 0.64505(15) 0.37622(10) 0.0492(6) Uani 1 1 d . . . . .
C8 C 0.6945(2) 0.24956(15) 0.48244(10) 0.0189(6) Uani 1 1 d . U . . .
H8 H 0.732069 0.268305 0.452961 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4143(2) 0.17665(18) 0.61532(12) 0.0298(7) Uani 1 1 d . U . . .
H10 H 0.382488 0.208521 0.589327 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7936(2) 0.12414(15) 0.47783(10) 0.0179(5) Uani 1 1 d . U . . .
N4 N 0.37780(19) 0.05386(16) 0.78605(9) 0.0314(6) Uani 1 1 d . . . . .
C3 C 0.5622(2) 0.26738(15) 0.54716(10) 0.0214(6) Uani 1 1 d . U . . .
H3 H 0.509299 0.298776 0.561820 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4010(2) 0.09935(17) 0.69447(11) 0.0256(6) Uani 1 1 d . U . . .
N2 N 0.2232(2) 0.00753(16) 0.78145(10) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.7145(2) 0.17542(15) 0.50290(10) 0.0187(5) Uani 1 1 d . U . . .
C2 C 0.6194(2) 0.29602(15) 0.50528(10) 0.0183(6) Uani 1 1 d . U . . .
C21 C 0.9589(3) 0.6341(2) 0.40117(14) 0.0398(8) Uani 1 1 d . U . . .
C4 C 0.3412(2) 0.06459(17) 0.73757(11) 0.0257(6) Uani 1 1 d . U . . .
C14 C 0.5639(2) 0.11630(18) 0.65155(11) 0.0292(6) Uani 1 1 d . U . . .
H14 H 0.635403 0.106181 0.650428 0.035 Uiso 1 1 calc R U . . .
C1 C 0.5996(2) 0.37623(15) 0.48325(10) 0.0188(6) Uani 1 1 d . U . . .
C11 C 0.3557(2) 0.14514(18) 0.65575(12) 0.0319(7) Uani 1 1 d . U . . .
H11 H 0.284159 0.154987 0.656920 0.038 Uiso 1 1 calc R U . . .
N5 N 0.4119(3) 0.67553(19) 0.29925(13) 0.0614(9) Uani 1 1 d . U . . .
C25 C 1.0274(3) 0.7680(2) 0.39019(16) 0.0529(10) Uani 1 1 d . U . . .
H25A H 1.079548 0.777067 0.363119 0.079 Uiso 1 1 calc R U . . .
H25B H 1.039457 0.803145 0.420089 0.079 Uiso 1 1 calc R U . . .
H25C H 0.959366 0.778215 0.375389 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5058(2) 0.08554(18) 0.69186(11) 0.0302(7) Uani 1 1 d . U . . .
H13 H 0.537772 0.054467 0.718230 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1157(3) 0.6604(3) 0.44145(18) 0.0636(11) Uani 1 1 d . U . . .
H24A H 1.110497 0.683226 0.477214 0.076 Uiso 1 1 calc R U . . .
H24B H 1.183265 0.673860 0.426236 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9895(4) 0.5607(2) 0.42939(17) 0.0600(11) Uani 1 1 d . U . . .
H22A H 0.981349 0.514260 0.406375 0.072 Uiso 1 1 calc R U . . .
H22B H 0.948131 0.553205 0.461691 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4284(4) 0.7102(3) 0.24830(16) 0.0784(14) Uani 1 1 d . U . . .
H19A H 0.415576 0.767391 0.248949 0.094 Uiso 1 1 calc R U . . .
H19B H 0.384372 0.685635 0.221159 0.094 Uiso 1 1 calc R U . . .
C23 C 1.1001(4) 0.5742(3) 0.4427(2) 0.0942(15) Uani 1 1 d . U . . .
H23A H 1.115995 0.553170 0.478125 0.113 Uiso 1 1 calc R U . . .
H23B H 1.144979 0.548117 0.416595 0.113 Uiso 1 1 calc R U . . .
C16 C 0.4870(3) 0.64053(19) 0.32155(13) 0.0456(9) Uani 1 1 d . U . . .
C17 C 0.5798(4) 0.6464(3) 0.28428(16) 0.0707(12) Uani 1 1 d . U . . .
H17A H 0.637524 0.673637 0.301740 0.085 Uiso 1 1 calc R U . . .
H17B H 0.602858 0.593579 0.273179 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5426(5) 0.6919(4) 0.2386(2) 0.0995(16) Uani 1 1 d . U . . .
H18A H 0.550772 0.661198 0.205727 0.119 Uiso 1 1 calc R U . . .
H18B H 0.582001 0.741258 0.235031 0.119 Uiso 1 1 calc R U . . .
C20 C 0.3137(3) 0.6819(2) 0.32474(18) 0.0679(12) Uani 1 1 d . U . . .
H20A H 0.296374 0.737431 0.329466 0.102 Uiso 1 1 calc R U . . .
H20B H 0.316437 0.656111 0.359214 0.102 Uiso 1 1 calc R U . . .
H20C H 0.261352 0.656666 0.302871 0.102 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 4.3532(3) 5_666 ?
Eu1 O4 2.4740(18) 8_765 ?
Eu1 O5 2.4779(18) 8_765 ?
Eu1 O2 2.7196(18) . ?
Eu1 O2 2.4651(18) 5_666 ?
Eu1 O3 2.4051(18) . ?
Eu1 O1 2.425(2) . ?
Eu1 O7 2.433(2) . ?
Eu1 O6 2.3555(19) . ?
Eu1 O8 2.4937(19) . ?
Eu1 C7 2.837(3) 8_765 ?
Eu1 C1 2.934(3) . ?
O4 C7 1.251(3) . ?
O5 C7 1.275(3) . ?
O2 C1 1.278(3) . ?
O3 C1 1.250(3) . ?
C9 C15 1.486(4) . ?
C9 C10 1.391(4) . ?
C9 C14 1.394(4) . ?
C15 C5 1.389(4) . ?
C15 C3 1.397(4) . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8702 . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8704 . ?
O6 C16 1.227(4) . ?
O8 H8A 0.8745 . ?
O8 H8B 0.8745 . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
N1 N2 1.357(3) . ?
N1 C4 1.334(4) . ?
N6 C21 1.338(4) . ?
N6 C25 1.445(4) . ?
N6 C24 1.453(5) . ?
N3 N4 1.348(3) . ?
N3 N2 1.305(3) . ?
O9 C21 1.229(4) . ?
C8 H8 0.9500 . ?
C8 C6 1.392(4) . ?
C8 C2 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C7 C6 1.495(4) . ?
N4 C4 1.332(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(4) . ?
C12 C4 1.469(4) . ?
C12 C11 1.387(4) . ?
C12 C13 1.390(4) . ?
C2 C1 1.500(4) . ?
C21 C22 1.496(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(4) . ?
C11 H11 0.9500 . ?
N5 C19 1.437(5) . ?
N5 C16 1.279(5) . ?
N5 C20 1.442(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.483(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.502(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.543(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C16 C17 1.541(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.479(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O4 Eu1 Eu1 100.56(4) 8_765 5_666 ?
O4 Eu1 O5 52.77(6) 8_765 8_765 ?
O4 Eu1 O2 120.22(6) 8_765 . ?
O4 Eu1 O8 128.71(6) 8_765 . ?
O4 Eu1 C7 26.12(6) 8_765 8_765 ?
O4 Eu1 C1 127.10(7) 8_765 . ?
O5 Eu1 Eu1 71.41(4) 8_765 5_666 ?
O5 Eu1 O2 73.34(6) 8_765 . ?
O5 Eu1 O8 138.46(7) 8_765 . ?
O5 Eu1 C7 26.68(7) 8_765 8_765 ?
O5 Eu1 C1 74.34(6) 8_765 . ?
O2 Eu1 Eu1 34.77(4) 5_666 5_666 ?
O2 Eu1 Eu1 31.12(4) . 5_666 ?
O2 Eu1 O4 76.61(6) 5_666 8_765 ?
O2 Eu1 O5 75.72(6) 5_666 8_765 ?
O2 Eu1 O2 65.89(6) 5_666 . ?
O2 Eu1 O8 144.19(6) 5_666 . ?
O2 Eu1 C7 97.64(6) . 8_765 ?
O2 Eu1 C7 75.52(7) 5_666 8_765 ?
O2 Eu1 C1 25.78(6) . . ?
O2 Eu1 C1 91.31(7) 5_666 . ?
O3 Eu1 Eu1 80.98(4) . 5_666 ?
O3 Eu1 O4 124.44(6) . 8_765 ?
O3 Eu1 O5 76.76(6) . 8_765 ?
O3 Eu1 O2 115.26(6) . 5_666 ?
O3 Eu1 O2 50.37(6) . . ?
O3 Eu1 O1 94.16(7) . . ?
O3 Eu1 O7 81.16(7) . . ?
O3 Eu1 O8 74.03(7) . . ?
O3 Eu1 C7 100.66(7) . 8_765 ?
O3 Eu1 C1 24.62(7) . . ?
O1 Eu1 Eu1 69.50(5) . 5_666 ?
O1 Eu1 O4 138.94(7) . 8_765 ?
O1 Eu1 O5 140.79(6) . 8_765 ?
O1 Eu1 O2 74.12(7) . 5_666 ?
O1 Eu1 O2 71.79(6) . . ?
O1 Eu1 O7 138.65(7) . . ?
O1 Eu1 O8 70.66(7) . . ?
O1 Eu1 C7 149.56(7) . 8_765 ?
O1 Eu1 C1 81.89(7) . . ?
O7 Eu1 Eu1 147.64(6) . 5_666 ?
O7 Eu1 O4 68.54(7) . 8_765 ?
O7 Eu1 O5 78.35(7) . 8_765 ?
O7 Eu1 O2 144.58(6) . 5_666 ?
O7 Eu1 O2 127.84(7) . . ?
O7 Eu1 O8 68.56(7) . . ?
O7 Eu1 C7 70.49(7) . 8_765 ?
O7 Eu1 C1 104.48(8) . . ?
O6 Eu1 Eu1 118.65(5) . 5_666 ?
O6 Eu1 O4 76.03(7) . 8_765 ?
O6 Eu1 O5 128.47(6) . 8_765 ?
O6 Eu1 O2 88.45(7) . 5_666 ?
O6 Eu1 O2 142.37(7) . . ?
O6 Eu1 O3 150.59(7) . . ?
O6 Eu1 O1 75.03(7) . . ?
O6 Eu1 O7 89.13(8) . . ?
O6 Eu1 O8 76.57(7) . . ?
O6 Eu1 C7 102.09(7) . 8_765 ?
O6 Eu1 C1 156.07(7) . . ?
O8 Eu1 Eu1 130.63(5) . 5_666 ?
O8 Eu1 O2 107.89(6) . . ?
O8 Eu1 C7 139.03(7) . 8_765 ?
O8 Eu1 C1 90.00(7) . . ?
C7 Eu1 Eu1 86.65(5) 8_765 5_666 ?
C7 Eu1 C1 101.00(7) 8_765 . ?
C1 Eu1 Eu1 56.66(5) . 5_666 ?
C7 O4 Eu1 93.36(15) . 8_755 ?
C7 O5 Eu1 92.57(15) . 8_755 ?
Eu1 O2 Eu1 114.11(6) 5_666 . ?
C1 O2 Eu1 157.16(17) . 5_666 ?
C1 O2 Eu1 86.52(15) . . ?
C1 O3 Eu1 102.10(16) . . ?
C10 C9 C15 121.1(2) . . ?
C10 C9 C14 118.4(3) . . ?
C14 C9 C15 120.5(3) . . ?
C5 C15 C9 120.9(2) . . ?
C5 C15 C3 118.3(2) . . ?
C3 C15 C9 120.8(2) . . ?
Eu1 O1 H1A 121.1 . . ?
Eu1 O1 H1B 122.4 . . ?
H1A O1 H1B 104.5 . . ?
Eu1 O7 H7A 127.8 . . ?
Eu1 O7 H7B 126.3 . . ?
H7A O7 H7B 104.5 . . ?
C16 O6 Eu1 148.8(3) . . ?
Eu1 O8 H8A 109.6 . . ?
Eu1 O8 H8B 109.5 . . ?
H8A O8 H8B 104.3 . . ?
C15 C5 H5 119.4 . . ?
C6 C5 C15 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 N1 N2 105.1(2) . . ?
C21 N6 C25 124.8(3) . . ?
C21 N6 C24 113.3(3) . . ?
C25 N6 C24 121.4(3) . . ?
N2 N3 N4 109.9(2) . . ?
C6 C8 H8 120.1 . . ?
C2 C8 H8 120.1 . . ?
C2 C8 C6 119.7(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
O4 C7 Eu1 60.52(13) . 8_755 ?
O4 C7 O5 121.1(2) . . ?
O4 C7 C6 119.7(2) . . ?
O5 C7 Eu1 60.75(13) . 8_755 ?
O5 C7 C6 119.2(2) . . ?
C6 C7 Eu1 174.71(18) . 8_755 ?
C4 N4 N3 104.9(2) . . ?
C15 C3 H3 119.5 . . ?
C2 C3 C15 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C11 C12 C4 121.8(3) . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 C4 119.4(3) . . ?
N3 N2 N1 108.8(2) . . ?
C5 C6 C8 119.8(2) . . ?
C5 C6 C7 120.0(2) . . ?
C8 C6 C7 120.2(2) . . ?
C8 C2 C1 119.1(2) . . ?
C3 C2 C8 120.0(2) . . ?
C3 C2 C1 120.9(2) . . ?
N6 C21 C22 108.4(3) . . ?
O9 C21 N6 124.9(3) . . ?
O9 C21 C22 126.7(3) . . ?
N1 C4 C12 125.2(3) . . ?
N4 C4 N1 111.3(3) . . ?
N4 C4 C12 123.5(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
O2 C1 Eu1 67.70(13) . . ?
O2 C1 C2 120.5(2) . . ?
O3 C1 Eu1 53.28(13) . . ?
O3 C1 O2 120.9(2) . . ?
O3 C1 C2 118.6(2) . . ?
C2 C1 Eu1 170.73(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C19 N5 C20 120.4(4) . . ?
C16 N5 C19 118.4(4) . . ?
C16 N5 C20 121.3(4) . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
N6 C24 H24A 111.2 . . ?
N6 C24 H24B 111.2 . . ?
N6 C24 C23 103.0(4) . . ?
H24A C24 H24B 109.1 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C21 C22 C23 103.7(4) . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
N5 C19 H19A 111.4 . . ?
N5 C19 H19B 111.4 . . ?
N5 C19 C18 101.9(4) . . ?
H19A C19 H19B 109.3 . . ?
C18 C19 H19A 111.4 . . ?
C18 C19 H19B 111.4 . . ?
C24 C23 C22 106.2(4) . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
O6 C16 N5 128.1(4) . . ?
O6 C16 C17 124.3(4) . . ?
N5 C16 C17 107.5(3) . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 C16 104.9(4) . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C17 C18 C19 107.3(4) . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 O4 C7 O5 4.1(3) 8_755 . . . ?
Eu1 O4 C7 C6 -173.9(2) 8_755 . . . ?
Eu1 O5 C7 O4 -4.1(3) 8_755 . . . ?
Eu1 O5 C7 C6 173.9(2) 8_755 . . . ?
Eu1 O2 C1 Eu1 -155.5(4) 5_666 . . . ?
Eu1 O2 C1 O3 3.4(2) . . . . ?
Eu1 O2 C1 O3 -152.1(3) 5_666 . . . ?
Eu1 O2 C1 C2 29.3(6) 5_666 . . . ?
Eu1 O2 C1 C2 -175.2(2) . . . . ?
Eu1 O3 C1 O2 -3.9(3) . . . . ?
Eu1 O3 C1 C2 174.7(2) . . . . ?
Eu1 O6 C16 N5 164.5(3) . . . . ?
Eu1 O6 C16 C17 -16.4(7) . . . . ?
O4 C7 C6 C5 -176.9(2) . . . . ?
O4 C7 C6 C8 5.0(4) . . . . ?
O5 C7 C6 C5 5.0(4) . . . . ?
O5 C7 C6 C8 -173.0(2) . . . . ?
C9 C15 C5 C6 177.3(3) . . . . ?
C9 C15 C3 C2 -179.1(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C9 C14 C13 C12 0.1(5) . . . . ?
C15 C9 C10 C11 177.6(3) . . . . ?
C15 C9 C14 C13 -178.0(3) . . . . ?
C15 C5 C6 C8 1.2(4) . . . . ?
C15 C5 C6 C7 -176.8(2) . . . . ?
C15 C3 C2 C8 2.2(4) . . . . ?
C15 C3 C2 C1 -179.3(3) . . . . ?
O6 C16 C17 C18 -178.2(4) . . . . ?
C5 C15 C3 C2 -0.4(4) . . . . ?
N6 C21 C22 C23 -11.9(5) . . . . ?
N6 C24 C23 C22 -22.8(5) . . . . ?
N3 N4 C4 N1 0.4(3) . . . . ?
N3 N4 C4 C12 -177.5(3) . . . . ?
O9 C21 C22 C23 168.6(4) . . . . ?
C8 C2 C1 O2 -177.3(2) . . . . ?
C8 C2 C1 O3 4.1(4) . . . . ?
C10 C9 C15 C5 -140.8(3) . . . . ?
C10 C9 C15 C3 37.8(4) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
N4 N3 N2 N1 -0.7(3) . . . . ?
C3 C15 C5 C6 -1.3(4) . . . . ?
C3 C2 C1 O2 4.1(4) . . . . ?
C3 C2 C1 O3 -174.5(2) . . . . ?
N2 N1 C4 N4 -0.9(3) . . . . ?
N2 N1 C4 C12 177.0(3) . . . . ?
N2 N3 N4 C4 0.2(3) . . . . ?
C6 C8 C2 C3 -2.2(4) . . . . ?
C6 C8 C2 C1 179.2(2) . . . . ?
C2 C8 C6 C5 0.5(4) . . . . ?
C2 C8 C6 C7 178.6(2) . . . . ?
C21 N6 C24 C23 16.2(5) . . . . ?
C21 C22 C23 C24 21.5(5) . . . . ?
C4 N1 N2 N3 0.9(3) . . . . ?
C4 C12 C11 C10 -179.5(3) . . . . ?
C4 C12 C13 C14 179.1(3) . . . . ?
C14 C9 C15 C5 37.8(4) . . . . ?
C14 C9 C15 C3 -143.6(3) . . . . ?
C14 C9 C10 C11 -1.1(5) . . . . ?
C11 C12 C4 N1 35.6(5) . . . . ?
C11 C12 C4 N4 -146.8(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
N5 C19 C18 C17 1.7(6) . . . . ?
N5 C16 C17 C18 1.1(5) . . . . ?
C25 N6 C21 O9 4.9(6) . . . . ?
C25 N6 C21 C22 -174.6(3) . . . . ?
C25 N6 C24 C23 -171.6(4) . . . . ?
C13 C12 C4 N1 -143.8(3) . . . . ?
C13 C12 C4 N4 33.9(4) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?
C24 N6 C21 O9 176.9(3) . . . . ?
C24 N6 C21 C22 -2.7(4) . . . . ?
C19 N5 C16 O6 179.3(4) . . . . ?
C19 N5 C16 C17 0.0(5) . . . . ?
C16 N5 C19 C18 -1.1(6) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C20 N5 C19 C18 177.6(4) . . . . ?
C20 N5 C16 O6 0.7(6) . . . . ?
C20 N5 C16 C17 -178.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20211211lxmtb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2211727'
loop_
_audit_author_name
_audit_author_address
luxiangmei
;Northwest University
China
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N5 O8 Tb, C5 H9 N O'
_chemical_formula_sum            'C25 H31 N6 O9 Tb'
_chemical_formula_weight         718.48
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.0091(4)
_cell_length_b                   17.0301(5)
_cell_length_c                   25.3654(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5619.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    195.0
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            104352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      195.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4761
_reflns_number_total             5147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+8.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Tb1-H5A \\sim Tb1-H5B
 with sigma of 0.02
 Tb1-H7A \\sim Tb1-H7B
 with sigma of 0.02
3. Rigid bond restraints
 N5, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C15 \\sim C25 \\sim C5 \\sim C9 \\sim C2 \\sim C13 \\sim C14 \\sim C12 \\sim C1
\\sim C11 \\sim C10 \\sim C4 \\sim C6 \\sim C7 \\sim C26 \\sim C3 \\sim C21
\\sim C17 \\sim C22 \\sim C24 \\sim C23 \\sim C18 \\sim C20 \\sim C16 \\sim
C19: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
5.a Free rotating group:
 O7(H7A,H7B), O5(H5A,H5B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C24(H24A,H24B), C23(H23A,H23B), C18(H18A,H18B), C20(H20A,
 H20B), C19(H19A,H19B)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C11(H11), C4(H4), C6(H6), C7(H7), C3(H3)
5.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C16(H16A,H16B,H16C)
;
_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
Tb1 Tb 0.42806(2) 0.52229(2) 0.42366(2) 0.01651(4) Uani 1 1 d D . . . .
O4 O 0.15443(12) 0.14989(9) 0.43961(6) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.19542(12) 0.05371(9) 0.49351(6) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.46747(12) 0.42131(9) 0.50640(6) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.35524(13) 0.39823(9) 0.44355(6) 0.0249(4) Uani 1 1 d . . . . .
O8 O 0.43418(14) 0.44657(11) 0.34055(7) 0.0312(4) Uani 1 1 d . . . . .
H8A H 0.490001 0.458499 0.323152 0.047 Uiso 1 1 d R U . . .
H8B H 0.384172 0.461545 0.319860 0.047 Uiso 1 1 d R U . . .
O7 O 0.27071(15) 0.53438(12) 0.37460(8) 0.0424(5) Uani 1 1 d G . . . .
H7A H 0.223999 0.570610 0.377751 0.064 Uiso 1 1 d DG U . . .
H7B H 0.257724 0.512382 0.344370 0.064 Uiso 1 1 d DG U . . .
O6 O 0.51053(14) 0.60707(10) 0.36532(7) 0.0300(4) Uani 1 1 d . . . . .
O5 O 0.59634(14) 0.46730(11) 0.41305(7) 0.0291(4) Uani 1 1 d G . . . .
H5A H 0.637271 0.460948 0.439830 0.044 Uiso 1 1 d DG U . . .
H5B H 0.636919 0.479665 0.387089 0.044 Uiso 1 1 d DG U . . .
N2 N 0.69712(17) 0.01726(14) 0.81338(8) 0.0329(5) Uani 1 1 d . . . . .
C15 C 0.20667(17) 0.12408(13) 0.47721(9) 0.0180(4) Uani 1 1 d . U . . .
N4 N 0.75408(17) 0.03672(13) 0.73414(8) 0.0319(5) Uani 1 1 d . . . . .
C25 C 0.41926(18) 0.19243(14) 0.56818(9) 0.0219(5) Uani 1 1 d . U . . .
C5 C 0.48101(19) 0.16136(14) 0.61266(9) 0.0239(5) Uani 1 1 d . U . . .
N3 N 0.62115(16) 0.05331(14) 0.78660(8) 0.0313(5) Uani 1 1 d . . . . .
C9 C 0.34149(18) 0.14773(13) 0.54547(9) 0.0217(5) Uani 1 1 d . U . . .
H9 H 0.326078 0.097415 0.559589 0.026 Uiso 1 1 calc R U . . .
C2 C 0.59891(19) 0.09872(15) 0.69498(9) 0.0261(5) Uani 1 1 d . U . . .
N1 N 0.77632(17) 0.00672(14) 0.78244(9) 0.0340(5) Uani 1 1 d . . . . .
O9 O 0.11944(17) 0.64342(13) 0.37598(9) 0.0492(5) Uani 1 1 d . . . . .
C13 C 0.43861(18) 0.26686(13) 0.54738(9) 0.0215(5) Uani 1 1 d . U . . .
H13 H 0.491728 0.298103 0.562236 0.026 Uiso 1 1 calc R U . . .
C14 C 0.40230(17) 0.37664(13) 0.48407(9) 0.0195(5) Uani 1 1 d . U . . .
C12 C 0.38190(17) 0.29609(13) 0.50550(9) 0.0188(5) Uani 1 1 d . U . . .
C1 C 0.65833(19) 0.06398(15) 0.73828(9) 0.0259(5) Uani 1 1 d . U . . .
C11 C 0.30628(17) 0.24954(13) 0.48219(9) 0.0190(4) Uani 1 1 d . U . . .
H11 H 0.268893 0.268403 0.452615 0.023 Uiso 1 1 calc R U . . .
C10 C 0.28600(17) 0.17529(13) 0.50257(9) 0.0185(4) Uani 1 1 d . U . . .
N6 N -0.0337(2) 0.68789(14) 0.40709(10) 0.0413(6) Uani 1 1 d . . . . .
C4 C 0.4358(2) 0.11519(16) 0.65158(10) 0.0305(6) Uani 1 1 d . U . . .
H4 H 0.364139 0.104714 0.650143 0.037 Uiso 1 1 calc R U . . .
C6 C 0.58615(19) 0.17641(16) 0.61601(10) 0.0304(6) Uani 1 1 d . U . . .
H6 H 0.618161 0.208687 0.590251 0.036 Uiso 1 1 calc R U . . .
N5 N 0.5865(2) 0.67523(17) 0.29987(11) 0.0573(7) Uani 1 1 d . U . . .
C7 C 0.6444(2) 0.14485(16) 0.65647(10) 0.0321(6) Uani 1 1 d . U . . .
H7 H 0.716210 0.154891 0.657850 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0079(3) 0.5608(2) 0.42986(15) 0.0607(9) Uani 1 1 d . U . . .
H26A H 0.048820 0.553978 0.462441 0.073 Uiso 1 1 calc R U . . .
H26B H 0.016272 0.513614 0.407438 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4937(2) 0.08451(16) 0.69214(10) 0.0314(6) Uani 1 1 d . U . . .
H3 H 0.461423 0.053340 0.718436 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0395(2) 0.63357(17) 0.40085(12) 0.0393(7) Uani 1 1 d . U . . .
C17 C 0.5104(3) 0.63975(17) 0.32208(11) 0.0434(7) Uani 1 1 d . U . . .
C22 C -0.0266(3) 0.76836(18) 0.38911(14) 0.0534(9) Uani 1 1 d . U . . .
H22A H 0.041706 0.777686 0.374097 0.080 Uiso 1 1 calc R U . . .
H22B H -0.037722 0.803963 0.418928 0.080 Uiso 1 1 calc R U . . .
H22C H -0.079081 0.777926 0.362140 0.080 Uiso 1 1 calc R U . . .
C24 C -0.1033(4) 0.5748(3) 0.4425(2) 0.0955(14) Uani 1 1 d . U . . .
H24A H -0.148113 0.549144 0.416096 0.115 Uiso 1 1 calc R U . . .
H24B H -0.120355 0.553803 0.477856 0.115 Uiso 1 1 calc R U . . .
C23 C -0.1168(3) 0.6618(2) 0.44117(16) 0.0624(9) Uani 1 1 d . U . . .
H23A H -0.184609 0.676275 0.426284 0.075 Uiso 1 1 calc R U . . .
H23B H -0.110370 0.684771 0.476880 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4161(3) 0.6457(2) 0.28580(14) 0.0695(11) Uani 1 1 d . U . . .
H18A H 0.392170 0.592972 0.274879 0.083 Uiso 1 1 calc R U . . .
H18B H 0.358923 0.673510 0.303574 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5671(4) 0.7101(3) 0.24887(15) 0.0777(12) Uani 1 1 d . U . . .
H20A H 0.611049 0.686264 0.221340 0.093 Uiso 1 1 calc R U . . .
H20B H 0.579127 0.767528 0.249612 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6852(3) 0.6819(2) 0.32435(16) 0.0647(9) Uani 1 1 d . U . . .
H16A H 0.702225 0.737462 0.329206 0.097 Uiso 1 1 calc R U . . .
H16B H 0.737239 0.657088 0.301891 0.097 Uiso 1 1 calc R U . . .
H16C H 0.683835 0.655603 0.358719 0.097 Uiso 1 1 calc R U . . .
C19 C 0.4544(4) 0.6916(3) 0.23946(17) 0.0955(14) Uani 1 1 d . U . . .
H19A H 0.414570 0.740785 0.235645 0.115 Uiso 1 1 calc R U . . .
H19B H 0.446427 0.660460 0.206742 0.115 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 O4 2.4571(15) 8_665 ?
Tb1 O3 2.4507(15) 8_665 ?
Tb1 O1 2.7615(16) . ?
Tb1 O1 2.4325(16) 5_666 ?
Tb1 O2 2.3699(16) . ?
Tb1 O8 2.4724(17) . ?
Tb1 O7 2.4044(18) . ?
Tb1 O6 2.3292(17) . ?
Tb1 O5 2.3962(18) . ?
Tb1 C15 2.815(2) 8_665 ?
Tb1 C14 2.935(2) . ?
O4 C15 1.251(3) . ?
O3 C15 1.276(3) . ?
O1 C14 1.272(3) . ?
O2 C14 1.252(3) . ?
O8 H8A 0.8737 . ?
O8 H8B 0.8739 . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8700 . ?
O6 C17 1.230(3) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8699 . ?
N2 N3 1.347(3) . ?
N2 N1 1.308(3) . ?
C15 C10 1.496(3) . ?
N4 N1 1.358(3) . ?
N4 C1 1.333(3) . ?
C25 C5 1.483(3) . ?
C25 C9 1.391(3) . ?
C25 C13 1.396(3) . ?
C5 C4 1.392(3) . ?
C5 C6 1.394(3) . ?
N3 C1 1.330(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C2 C1 1.468(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.392(4) . ?
O9 C21 1.228(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(3) . ?
C14 C12 1.499(3) . ?
C12 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(3) . ?
N6 C21 1.337(4) . ?
N6 C22 1.447(4) . ?
N6 C23 1.454(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
N5 C17 1.290(4) . ?
N5 C20 1.446(5) . ?
N5 C16 1.431(5) . ?
C7 H7 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C21 1.499(5) . ?
C26 C24 1.500(6) . ?
C3 H3 0.9500 . ?
C17 C18 1.537(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.494(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.497(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.519(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
O4 Tb1 O1 120.44(5) 8_665 . ?
O4 Tb1 O8 128.01(6) 8_665 . ?
O4 Tb1 C15 26.35(6) 8_665 8_665 ?
O4 Tb1 C14 127.70(6) 8_665 . ?
O3 Tb1 O4 53.24(5) 8_665 8_665 ?
O3 Tb1 O1 73.03(5) 8_665 . ?
O3 Tb1 O8 138.71(6) 8_665 . ?
O3 Tb1 C15 26.93(6) 8_665 8_665 ?
O3 Tb1 C14 74.46(5) 8_665 . ?
O1 Tb1 O4 76.98(5) 5_666 8_665 ?
O1 Tb1 O3 75.68(5) 5_666 8_665 ?
O1 Tb1 O1 65.66(6) 5_666 . ?
O1 Tb1 O8 144.08(6) 5_666 . ?
O1 Tb1 C15 97.60(6) . 8_665 ?
O1 Tb1 C15 75.69(6) 5_666 8_665 ?
O1 Tb1 C14 25.58(6) . . ?
O1 Tb1 C14 90.96(6) 5_666 . ?
O2 Tb1 O4 125.36(6) . 8_665 ?
O2 Tb1 O3 77.21(5) . 8_665 ?
O2 Tb1 O1 114.84(5) . 5_666 ?
O2 Tb1 O1 49.99(5) . . ?
O2 Tb1 O8 74.30(6) . . ?
O2 Tb1 O7 81.15(7) . . ?
O2 Tb1 O5 92.33(6) . . ?
O2 Tb1 C15 101.38(6) . 8_665 ?
O2 Tb1 C14 24.45(6) . . ?
O8 Tb1 O1 108.50(6) . . ?
O8 Tb1 C15 138.83(6) . 8_665 ?
O8 Tb1 C14 90.46(6) . . ?
O7 Tb1 O4 68.76(6) . 8_665 ?
O7 Tb1 O3 78.31(6) . 8_665 ?
O7 Tb1 O1 145.02(6) . 5_666 ?
O7 Tb1 O1 127.21(7) . . ?
O7 Tb1 O8 68.33(6) . . ?
O7 Tb1 C15 70.54(6) . 8_665 ?
O7 Tb1 C14 104.20(7) . . ?
O6 Tb1 O4 75.97(6) . 8_665 ?
O6 Tb1 O3 128.75(6) . 8_665 ?
O6 Tb1 O1 87.78(6) . 5_666 ?
O6 Tb1 O1 141.57(6) . . ?
O6 Tb1 O2 150.70(6) . . ?
O6 Tb1 O8 76.51(6) . . ?
O6 Tb1 O7 90.59(7) . . ?
O6 Tb1 O5 75.53(6) . . ?
O6 Tb1 C15 102.22(6) . 8_665 ?
O6 Tb1 C14 155.26(6) . . ?
O5 Tb1 O4 139.74(6) . 8_665 ?
O5 Tb1 O3 139.94(5) . 8_665 ?
O5 Tb1 O1 70.87(5) . . ?
O5 Tb1 O1 74.09(6) . 5_666 ?
O5 Tb1 O8 70.79(6) . . ?
O5 Tb1 O7 138.86(6) . . ?
O5 Tb1 C15 149.75(6) . 8_665 ?
O5 Tb1 C14 80.36(6) . . ?
C15 Tb1 C14 101.38(6) 8_665 . ?
C15 O4 Tb1 92.99(13) . 8_655 ?
C15 O3 Tb1 92.64(13) . 8_655 ?
Tb1 O1 Tb1 114.34(6) 5_666 . ?
C14 O1 Tb1 84.85(13) . . ?
C14 O1 Tb1 158.94(15) . 5_666 ?
C14 O2 Tb1 103.96(14) . . ?
Tb1 O8 H8A 109.6 . . ?
Tb1 O8 H8B 109.6 . . ?
H8A O8 H8B 104.3 . . ?
Tb1 O7 H7A 127.5 . . ?
Tb1 O7 H7B 125.8 . . ?
H7A O7 H7B 104.5 . . ?
C17 O6 Tb1 147.8(2) . . ?
Tb1 O5 H5A 121.3 . . ?
Tb1 O5 H5B 123.0 . . ?
H5A O5 H5B 104.5 . . ?
N1 N2 N3 109.8(2) . . ?
O4 C15 Tb1 60.66(11) . 8_655 ?
O4 C15 O3 121.0(2) . . ?
O4 C15 C10 119.85(19) . . ?
O3 C15 Tb1 60.43(11) . 8_655 ?
O3 C15 C10 119.2(2) . . ?
C10 C15 Tb1 174.76(15) . 8_655 ?
C1 N4 N1 105.0(2) . . ?
C9 C25 C5 120.9(2) . . ?
C9 C25 C13 118.1(2) . . ?
C13 C25 C5 120.9(2) . . ?
C4 C5 C25 120.8(2) . . ?
C4 C5 C6 118.4(2) . . ?
C6 C5 C25 120.8(2) . . ?
C1 N3 N2 105.1(2) . . ?
C25 C9 H9 119.4 . . ?
C10 C9 C25 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C7 C2 C1 122.1(2) . . ?
C7 C2 C3 118.8(2) . . ?
C3 C2 C1 119.1(2) . . ?
N2 N1 N4 108.8(2) . . ?
C25 C13 H13 119.3 . . ?
C12 C13 C25 121.3(2) . . ?
C12 C13 H13 119.3 . . ?
O1 C14 Tb1 69.57(12) . . ?
O1 C14 C12 120.2(2) . . ?
O2 C14 Tb1 51.59(11) . . ?
O2 C14 O1 121.1(2) . . ?
O2 C14 C12 118.7(2) . . ?
C12 C14 Tb1 169.37(16) . . ?
C13 C12 C14 120.8(2) . . ?
C13 C12 C11 119.7(2) . . ?
C11 C12 C14 119.4(2) . . ?
N4 C1 C2 125.0(2) . . ?
N3 C1 N4 111.4(2) . . ?
N3 C1 C2 123.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.2 . . ?
C9 C10 C15 119.9(2) . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 C15 120.0(2) . . ?
C21 N6 C22 125.0(3) . . ?
C21 N6 C23 112.9(3) . . ?
C22 N6 C23 121.5(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C17 N5 C20 116.7(3) . . ?
C17 N5 C16 122.5(3) . . ?
C16 N5 C20 120.8(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
H26A C26 H26B 109.0 . . ?
C21 C26 H26A 111.0 . . ?
C21 C26 H26B 111.0 . . ?
C21 C26 C24 103.8(3) . . ?
C24 C26 H26A 111.0 . . ?
C24 C26 H26B 111.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
O9 C21 N6 124.7(3) . . ?
O9 C21 C26 126.7(3) . . ?
N6 C21 C26 108.6(3) . . ?
O6 C17 N5 126.9(3) . . ?
O6 C17 C18 124.4(3) . . ?
N5 C17 C18 108.7(3) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C24 H24A 110.6 . . ?
C26 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 C26 105.5(4) . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
N6 C23 C24 103.2(3) . . ?
N6 C23 H23A 111.1 . . ?
N6 C23 H23B 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 C17 103.8(3) . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
N5 C20 H20A 111.2 . . ?
N5 C20 H20B 111.2 . . ?
N5 C20 C19 102.9(3) . . ?
H20A C20 H20B 109.1 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C19 C20 107.9(4) . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?

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
O8 H8A N3 0.87 1.95 2.791(3) 160.5 7_565 yes
O8 H8B N4 0.87 2.18 3.027(3) 163.8 4_456 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
Tb1 O4 C15 O3 -4.1(2) 8_655 . . . ?
Tb1 O4 C15 C10 174.00(18) 8_655 . . . ?
Tb1 O3 C15 O4 4.1(2) 8_655 . . . ?
Tb1 O3 C15 C10 -174.00(17) 8_655 . . . ?
Tb1 O1 C14 Tb1 156.6(4) 5_666 . . . ?
Tb1 O1 C14 O2 153.2(3) 5_666 . . . ?
Tb1 O1 C14 O2 -3.4(2) . . . . ?
Tb1 O1 C14 C12 175.50(19) . . . . ?
Tb1 O1 C14 C12 -27.9(5) 5_666 . . . ?
Tb1 O2 C14 O1 4.1(2) . . . . ?
Tb1 O2 C14 C12 -174.85(16) . . . . ?
Tb1 O6 C17 N5 -166.1(2) . . . . ?
Tb1 O6 C17 C18 15.0(5) . . . . ?
Tb1 C14 C12 C13 151.8(7) . . . . ?
Tb1 C14 C12 C11 -26.9(10) . . . . ?
O4 C15 C10 C9 177.7(2) . . . . ?
O4 C15 C10 C11 -4.2(3) . . . . ?
O3 C15 C10 C9 -4.2(3) . . . . ?
O3 C15 C10 C11 173.9(2) . . . . ?
O1 C14 C12 C13 -4.7(3) . . . . ?
O1 C14 C12 C11 176.6(2) . . . . ?
O2 C14 C12 C13 174.2(2) . . . . ?
O2 C14 C12 C11 -4.5(3) . . . . ?
O6 C17 C18 C19 178.8(3) . . . . ?
N2 N3 C1 N4 -0.5(3) . . . . ?
N2 N3 C1 C2 177.3(2) . . . . ?
C25 C5 C4 C3 178.2(2) . . . . ?
C25 C5 C6 C7 -177.5(2) . . . . ?
C25 C9 C10 C15 176.7(2) . . . . ?
C25 C9 C10 C11 -1.4(3) . . . . ?
C25 C13 C12 C14 179.0(2) . . . . ?
C25 C13 C12 C11 -2.3(3) . . . . ?
C5 C25 C9 C10 -177.6(2) . . . . ?
C5 C25 C13 C12 179.4(2) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
N3 N2 N1 N4 0.6(3) . . . . ?
C9 C25 C5 C4 -37.3(4) . . . . ?
C9 C25 C5 C6 141.4(3) . . . . ?
C9 C25 C13 C12 0.4(4) . . . . ?
N1 N2 N3 C1 -0.1(3) . . . . ?
N1 N4 C1 N3 0.8(3) . . . . ?
N1 N4 C1 C2 -177.0(2) . . . . ?
C13 C25 C5 C4 143.7(3) . . . . ?
C13 C25 C5 C6 -37.5(4) . . . . ?
C13 C25 C9 C10 1.4(4) . . . . ?
C13 C12 C11 C10 2.4(3) . . . . ?
C14 C12 C11 C10 -178.9(2) . . . . ?
C12 C11 C10 C15 -178.7(2) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?
C1 N4 N1 N2 -0.9(3) . . . . ?
C1 C2 C7 C6 179.7(3) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
N5 C17 C18 C19 -0.3(4) . . . . ?
N5 C20 C19 C18 -0.8(5) . . . . ?
C7 C2 C1 N4 -36.0(4) . . . . ?
C7 C2 C1 N3 146.4(3) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
C26 C24 C23 N6 24.0(5) . . . . ?
C3 C2 C1 N4 143.5(3) . . . . ?
C3 C2 C1 N3 -34.1(4) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C21 N6 C23 C24 -17.0(4) . . . . ?
C21 C26 C24 C23 -22.7(5) . . . . ?
C17 N5 C20 C19 0.6(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C22 N6 C21 O9 -5.1(5) . . . . ?
C22 N6 C21 C26 173.9(3) . . . . ?
C22 N6 C23 C24 171.4(3) . . . . ?
C24 C26 C21 O9 -168.2(4) . . . . ?
C24 C26 C21 N6 12.8(4) . . . . ?
C23 N6 C21 O9 -176.3(3) . . . . ?
C23 N6 C21 C26 2.7(4) . . . . ?
C20 N5 C17 O6 -179.3(3) . . . . ?
C20 N5 C17 C18 -0.2(4) . . . . ?
C16 N5 C17 O6 -0.7(5) . . . . ?
C16 N5 C17 C18 178.4(3) . . . . ?
C16 N5 C20 C19 -178.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
