# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_eu-2_sx_sx_sx
_database_code_depnum_ccdc_archive 'CCDC 2361886'
loop_
_audit_author_name
_audit_author_address
'Wenbo Cui'
;Northeast Normal University
China
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_eu-2_sx_sx_sx       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: O13 belongs to a nitrate ion, underwent an anisotropic transformation, and did not change
;
_vrf_PLAT220_eu-2_sx_sx_sx       
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        8.0 Ratio
RESPONSE: This is due to the disorder of guest water O atoms. We have applied several restraints but the disorder could not be eliminated.
;
_vrf_PLAT241_eu-2_sx_sx_sx       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O14 Check
RESPONSE: We have tried to apply several restraints but this did not make any change in the refinement
;
_vrf_PLAT242_eu-2_sx_sx_sx       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Eu1 Check
RESPONSE: This alert appeared due to the relatively large Ueq of one neighboring atom (O14?O15)
;
_vrf_PLAT306_eu-2_sx_sx_sx       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O19 Check
RESPONSE: Hydrogen atoms of partially disordered crystal water molecules could be located properly. Thus we preferred to refine only the oxygen atoms.
;
_vrf_PLAT420_eu-2_sx_sx_sx       
;
PROBLEM: D-H Bond Without Acceptor  O20      --H20B     .     Please Check
RESPONSE: O20 is part of a water molecule that is likely disordered/on a partially occupied site.
;
_vrf_PLAT430_eu-2_sx_sx_sx       
;
PROBLEM: Short Inter D...A Contact  O12      ..O19      .       2.83 Ang.
RESPONSE: Contact indicative of an H-bond between a ligand O atom and a water molecule with no H-atoms modeled.
;
_vrf_PLAT601_eu-2_sx_sx_sx       
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        160 Ang**3
RESPONSE: The crystal has voids filled with severe water molecules.
;
_vrf_PLAT971_eu-2_sx_sx_sx       
;
PROBLEM: Check Calcd Resid. Dens.  2.28Ang From Cl1             2.96 eA-3
RESPONSE: This spurious electron density is too far ways from any disordered solvents or the anion to be a real component of the crystal
;
# Added during the CSD deposition process: Tuesday 11 June 2024 11:31 AM
# end Validation Reply Form

_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Cl Eu2 N4 O18, 2(H2 O), 3(O)'
_chemical_formula_sum            'C40 H28 Cl Eu2 N4 O23'
_chemical_formula_weight         1272.03
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.492(3)
_cell_length_b                   12.6245(10)
_cell_length_c                   20.7562(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.443(3)
_cell_angle_gamma                90
_cell_volume                     9372.2(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.041
_cell_measurement_theta_min      2.492
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.7150. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47815
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.064
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7172
_reflns_number_total             8256
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+145.5766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8
\\sim O9 \\sim O10 \\sim O11 \\sim O12: within 7.3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Eu1) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Free rotating group:
 O20(H20A,H20B), O22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C28(H28), C29(H29), C30(H30), C35(H35), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.43605(19) 0.1757(6) 0.4316(3) 0.0274(15) Uani 1 1 d . . . . .
C2 C 0.47667(19) 0.1640(6) 0.4294(3) 0.0295(16) Uani 1 1 d . . . . .
C3 C 0.4875(2) 0.1448(7) 0.3701(4) 0.0388(19) Uani 1 1 d . . . . .
H3 H 0.469487 0.133615 0.332247 0.047 Uiso 1 1 calc R . . . .
C4 C 0.5249(2) 0.1423(8) 0.3668(4) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.531773 0.129878 0.326696 0.061 Uiso 1 1 calc R . . . .
C5 C 0.5037(2) 0.1779(6) 0.4860(4) 0.0310(16) Uani 1 1 d . . . . .
H5 H 0.496796 0.189812 0.526157 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5408(2) 0.1740(7) 0.4819(4) 0.0365(18) Uani 1 1 d . . . . .
C7 C 0.5522(2) 0.1581(9) 0.4224(4) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.577384 0.158040 0.420211 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5958(2) 0.2621(8) 0.5406(4) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.596000 0.302085 0.503065 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5684(2) 0.1320(7) 0.5948(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.549748 0.081465 0.593801 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5945(2) 0.1468(7) 0.6520(4) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.593364 0.106911 0.689253 0.049 Uiso 1 1 calc R . . . .
C11 C 0.6229(2) 0.2783(7) 0.5965(4) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.641587 0.328014 0.595731 0.051 Uiso 1 1 calc R . . . .
C12 C 0.62259(19) 0.2219(6) 0.6536(4) 0.0293(16) Uani 1 1 d . . . . .
C13 C 0.65127(19) 0.2423(6) 0.7138(3) 0.0263(15) Uani 1 1 d . . . . .
C14 C 0.64495(19) 0.2171(6) 0.7755(4) 0.0312(16) Uani 1 1 d . . . . .
H14 H 0.623211 0.181412 0.779445 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6851(2) 0.2910(6) 0.7106(4) 0.0320(16) Uani 1 1 d . . . . .
H15 H 0.690560 0.307409 0.669856 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7101(2) 0.3147(6) 0.7664(3) 0.0294(16) Uani 1 1 d . . . . .
H16 H 0.732696 0.346627 0.763519 0.035 Uiso 1 1 calc R . . . .
C17 C 0.67062(19) 0.2444(6) 0.8312(3) 0.0292(15) Uani 1 1 d . . . . .
H17 H 0.665779 0.229409 0.872628 0.035 Uiso 1 1 calc R . . . .
C18 C 0.72936(18) 0.3237(6) 0.8846(3) 0.0242(14) Uani 1 1 d . . . . .
C19 C 0.76488(18) 0.2809(6) 0.8943(3) 0.0232(14) Uani 1 1 d . . . . .
H19 H 0.771594 0.234148 0.864037 0.028 Uiso 1 1 calc R . . . .
C20 C 0.71780(19) 0.3927(6) 0.9283(3) 0.0282(15) Uani 1 1 d . . . . .
H20 H 0.693591 0.419497 0.920693 0.034 Uiso 1 1 calc R . . . .
C21 C 0.7438(2) 0.4202(6) 0.9838(3) 0.0313(16) Uani 1 1 d . . . . .
H21 H 0.737060 0.467369 1.013877 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7790(2) 0.3795(6) 0.9954(3) 0.0281(15) Uani 1 1 d . . . . .
H22 H 0.795749 0.398384 1.033496 0.034 Uiso 1 1 calc R . . . .
C23 C 0.79040(18) 0.3099(5) 0.9509(3) 0.0219(14) Uani 1 1 d . . . . .
C24 C 0.82888(18) 0.2640(5) 0.9640(3) 0.0207(13) Uani 1 1 d . . . . .
C25 C 0.2565(2) 0.2689(7) 0.1082(4) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.271246 0.213795 0.097793 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2669(2) 0.3221(6) 0.1672(3) 0.0292(16) Uani 1 1 d . . . . .
C27 C 0.3006(2) 0.2880(6) 0.2170(3) 0.0296(16) Uani 1 1 d . . . . .
C28 C 0.24495(19) 0.4056(6) 0.1827(3) 0.0266(15) Uani 1 1 d . . . . .
H28 H 0.251942 0.441517 0.222343 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2242(2) 0.2979(7) 0.0646(4) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.217222 0.261923 0.024948 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2024(2) 0.3800(7) 0.0796(4) 0.0352(18) Uani 1 1 d . . . . .
H30 H 0.180741 0.398990 0.050196 0.042 Uiso 1 1 calc R . . . .
C31 C 0.21283(19) 0.4343(6) 0.1388(3) 0.0272(15) Uani 1 1 d . . . . .
C32 C 0.18955(18) 0.5233(6) 0.1556(3) 0.0246(14) Uani 1 1 d . . . . .
C33 C 0.4042(2) 0.4240(6) 0.3473(3) 0.0316(16) Uani 1 1 d . . . . .
C34 C 0.42021(19) 0.5128(6) 0.3149(3) 0.0262(15) Uani 1 1 d . . . . .
C35 C 0.4077(2) 0.5321(6) 0.2477(3) 0.0292(15) Uani 1 1 d . . . . .
H35 H 0.389037 0.489730 0.223696 0.035 Uiso 1 1 calc R . . . .
C36 C 0.4096(2) 0.6302(6) 0.1451(3) 0.0303(16) Uani 1 1 d . . . . .
C37 C 0.4228(2) 0.6133(6) 0.2166(3) 0.0271(15) Uani 1 1 d . . . . .
C38 C 0.4514(2) 0.6748(6) 0.2524(4) 0.0349(17) Uani 1 1 d . . . . .
H38 H 0.461899 0.729069 0.231773 0.042 Uiso 1 1 calc R . . . .
C39 C 0.4643(2) 0.6550(7) 0.3189(4) 0.0395(19) Uani 1 1 d . . . . .
H39 H 0.483738 0.695201 0.342473 0.047 Uiso 1 1 calc R . . . .
C40 C 0.4484(2) 0.5763(6) 0.3500(3) 0.0319(16) Uani 1 1 d . . . . .
H40 H 0.456473 0.565553 0.394892 0.038 Uiso 1 1 calc R . . . .
Cl1 Cl 0.34312(11) 0.5097(4) 0.4790(2) 0.1076(12) Uani 1 1 d . U . . .
Eu1 Eu 0.39612(2) 0.36235(3) 0.50623(2) 0.02503(12) Uani 1 1 d . U . . .
Eu2 Eu 0.35580(2) 0.19374(3) 0.31367(2) 0.02074(11) Uani 1 1 d . . . . .
N1 N 0.70245(15) 0.2925(5) 0.8255(3) 0.0247(12) Uani 1 1 d . . . . .
N2 N 0.56940(17) 0.1891(5) 0.5405(3) 0.0332(14) Uani 1 1 d . . . . .
N3 N 0.3960(2) 0.0687(6) 0.2288(4) 0.0469(18) Uani 1 1 d . . . . .
N4 N 0.4586(4) 0.4938(10) 0.5336(6) 0.088(4) Uani 1 1 d . . . . .
O1 O 0.42762(15) 0.2115(5) 0.4829(3) 0.0391(12) Uani 1 1 d . U . . .
O2 O 0.41296(14) 0.1499(5) 0.3813(3) 0.0390(12) Uani 1 1 d . U . . .
O3 O 0.84322(12) 0.2300(4) 0.9171(2) 0.0245(10) Uani 1 1 d . U . . .
O4 O 0.84643(13) 0.2565(4) 1.0223(2) 0.0294(11) Uani 1 1 d . U . . .
O5 O 0.32439(15) 0.2280(5) 0.1997(2) 0.0393(11) Uani 1 1 d . U . . .
O6 O 0.30340(14) 0.3172(4) 0.2764(2) 0.0343(10) Uani 1 1 d . U . . .
O7 O 0.20144(14) 0.5800(4) 0.2051(2) 0.0324(10) Uani 1 1 d . U . . .
O8 O 0.15793(13) 0.5420(4) 0.1199(2) 0.0312(11) Uani 1 1 d . U . . .
O9 O 0.41112(17) 0.4216(5) 0.4090(3) 0.0484(12) Uani 1 1 d . U . . .
O10 O 0.38462(17) 0.3568(5) 0.3120(3) 0.0453(12) Uani 1 1 d . U . . .
O11 O 0.38411(16) 0.5729(5) 0.1133(3) 0.0437(12) Uani 1 1 d . U . . .
O12 O 0.42451(17) 0.7019(5) 0.1158(3) 0.0444(13) Uani 1 1 d . U . . .
O13 O 0.4898(5) 0.5670(16) 0.5348(9) 0.198(7) Uiso 1 1 d . . . . .
O14 O 0.4679(4) 0.4065(11) 0.5291(6) 0.126(4) Uani 1 1 d . U . . .
O15 O 0.4332(4) 0.5270(10) 0.5369(6) 0.111(3) Uani 1 1 d . U . . .
O16 O 0.40420(17) 0.1637(5) 0.2370(3) 0.0467(14) Uani 1 1 d . . . . .
O17 O 0.36947(15) 0.0333(4) 0.2539(3) 0.0379(12) Uani 1 1 d . . . . .
O18 O 0.4136(3) 0.0080(8) 0.2008(6) 0.123(4) Uani 1 1 d . . . . .
O20 O 0.3823(2) 0.0031(6) 0.5085(4) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.371818 0.034543 0.472875 0.101 Uiso 1 1 d G . . . .
H20B H 0.394814 0.052140 0.531889 0.101 Uiso 1 1 d G . . . .
O21 O 0.2858(3) -0.0161(8) 0.1580(4) 0.091(3) Uani 1 1 d . . . . .
O22 O 0.2925(2) 0.4926(6) 0.3567(5) 0.077(2) Uani 1 1 d . . . . .
H22A H 0.294614 0.440463 0.330984 0.116 Uiso 1 1 d G . . . .
H22B H 0.268720 0.500381 0.353211 0.116 Uiso 1 1 d G . . . .
O19 O 0.4731(4) 0.1214(9) 0.6313(7) 0.140(5) Uani 1 1 d . . . . .
O23 O 0.3383(4) -0.1054(17) 0.5836(5) 0.200(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.499(10) . ?
C1 O1 1.251(9) . ?
C1 O2 1.248(8) . ?
C2 C3 1.388(11) . ?
C2 C5 1.387(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(12) . ?
C4 H4 0.9300 . ?
C4 C7 1.381(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(11) . ?
C6 C7 1.394(12) . ?
C6 N2 1.449(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C11 1.381(11) . ?
C8 N2 1.333(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(11) . ?
C9 N2 1.345(11) . ?
C10 H10 0.9300 . ?
C10 C12 1.392(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(11) . ?
C12 C13 1.485(9) . ?
C13 C14 1.383(10) . ?
C13 C15 1.391(10) . ?
C14 H14 0.9300 . ?
C14 C17 1.381(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(10) . ?
C16 H16 0.9300 . ?
C16 N1 1.342(9) . ?
C17 H17 0.9300 . ?
C17 N1 1.337(9) . ?
C18 C19 1.382(9) . ?
C18 C20 1.382(10) . ?
C18 N1 1.465(8) . ?
C19 H19 0.9300 . ?
C19 C23 1.395(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(10) . ?
C23 C24 1.493(9) . ?
C24 Eu1 2.912(6) 8_556 ?
C24 O3 1.268(8) . ?
C24 O4 1.255(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(11) . ?
C25 C29 1.386(11) . ?
C26 C27 1.504(10) . ?
C26 C28 1.398(10) . ?
C27 Eu2 2.810(7) . ?
C27 O5 1.258(9) . ?
C27 O6 1.270(9) . ?
C28 H28 0.9300 . ?
C28 C31 1.383(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(10) . ?
C31 C32 1.490(10) . ?
C32 Eu2 2.863(7) 4 ?
C32 O7 1.256(8) . ?
C32 O8 1.264(8) . ?
C33 C34 1.485(10) . ?
C33 O9 1.257(9) . ?
C33 O10 1.249(9) . ?
C34 C35 1.400(9) . ?
C34 C40 1.390(10) . ?
C35 H35 0.9300 . ?
C35 C37 1.382(10) . ?
C36 C37 1.482(9) . ?
C36 Eu1 2.828(7) 6_565 ?
C36 O11 1.257(9) . ?
C36 O12 1.272(9) . ?
C37 C38 1.392(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(11) . ?
C40 H40 0.9300 . ?
Cl1 Eu1 2.662(5) . ?
Eu1 C24 2.912(6) 8_455 ?
Eu1 C36 2.829(7) 6_566 ?
Eu1 N4 2.786(15) . ?
Eu1 O1 2.324(6) . ?
Eu1 O3 2.663(5) 8_455 ?
Eu1 O4 2.427(5) 8_455 ?
Eu1 O9 2.317(5) . ?
Eu1 O11 2.487(5) 6_566 ?
Eu1 O12 2.444(5) 6_566 ?
Eu1 O14 2.628(12) . ?
Eu1 O15 2.492(12) . ?
Eu2 C32 2.863(7) 4_545 ?
Eu2 N3 2.961(7) . ?
Eu2 O2 2.338(5) . ?
Eu2 O3 2.478(5) 8_455 ?
Eu2 O5 2.454(5) . ?
Eu2 O6 2.470(5) . ?
Eu2 O7 2.501(5) 4_545 ?
Eu2 O8 2.469(5) 4_545 ?
Eu2 O10 2.315(6) . ?
Eu2 O16 2.629(6) . ?
Eu2 O17 2.477(5) . ?
N3 O16 1.239(10) . ?
N3 O17 1.269(9) . ?
N3 O18 1.219(10) . ?
N4 O13 1.46(2) . ?
N4 O14 1.163(15) . ?
N4 O15 1.032(14) . ?
O3 Eu1 2.663(4) 8_556 ?
O3 Eu2 2.478(5) 8_556 ?
O4 Eu1 2.427(5) 8_556 ?
O7 Eu2 2.501(5) 4 ?
O8 Eu2 2.469(5) 4 ?
O11 Eu1 2.487(5) 6_565 ?
O12 Eu1 2.444(5) 6_565 ?
O20 H20A 0.8593 . ?
O20 H20B 0.8600 . ?
O22 H22A 0.8607 . ?
O22 H22B 0.8605 . ?

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 C1 C2 118.2(6) . . ?
O2 C1 C2 117.2(6) . . ?
O2 C1 O1 124.6(7) . . ?
C3 C2 C1 120.1(6) . . ?
C5 C2 C1 120.2(7) . . ?
C5 C2 C3 119.5(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C7 120.8(8) . . ?
C7 C4 H4 119.6 . . ?
C2 C5 H5 120.4 . . ?
C6 C5 C2 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 N2 119.9(7) . . ?
C7 C6 N2 118.1(7) . . ?
C4 C7 C6 118.0(8) . . ?
C4 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C11 C8 H8 120.0 . . ?
N2 C8 H8 120.0 . . ?
N2 C8 C11 120.0(8) . . ?
C10 C9 H9 119.3 . . ?
N2 C9 H9 119.3 . . ?
N2 C9 C10 121.3(8) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C12 119.4(8) . . ?
C12 C10 H10 120.3 . . ?
C8 C11 H11 119.4 . . ?
C8 C11 C12 121.1(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C12 C13 122.0(7) . . ?
C11 C12 C10 117.5(7) . . ?
C11 C12 C13 120.5(7) . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 C15 117.3(6) . . ?
C15 C13 C12 121.3(6) . . ?
C13 C14 H14 119.7 . . ?
C17 C14 C13 120.6(7) . . ?
C17 C14 H14 119.7 . . ?
C13 C15 H15 119.7 . . ?
C16 C15 C13 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
N1 C16 C15 120.5(7) . . ?
N1 C16 H16 119.8 . . ?
C14 C17 H17 120.1 . . ?
N1 C17 C14 119.7(7) . . ?
N1 C17 H17 120.1 . . ?
C19 C18 C20 123.4(6) . . ?
C19 C18 N1 118.1(6) . . ?
C20 C18 N1 118.5(6) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C23 118.1(6) . . ?
C23 C19 H19 121.0 . . ?
C18 C20 H20 121.4 . . ?
C18 C20 C21 117.2(6) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(6) . . ?
C23 C22 H22 119.4 . . ?
C19 C23 C22 119.0(6) . . ?
C19 C23 C24 119.8(6) . . ?
C22 C23 C24 121.1(6) . . ?
C23 C24 Eu1 166.6(4) . 8_556 ?
O3 C24 C23 120.6(5) . . ?
O3 C24 Eu1 66.0(3) . 8_556 ?
O4 C24 C23 119.1(6) . . ?
O4 C24 Eu1 55.3(3) . 8_556 ?
O4 C24 O3 120.3(6) . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C29 119.9(7) . . ?
C29 C25 H25 120.1 . . ?
C25 C26 C27 120.8(7) . . ?
C25 C26 C28 120.1(7) . . ?
C28 C26 C27 119.0(6) . . ?
C26 C27 Eu2 170.0(5) . . ?
O5 C27 C26 119.5(6) . . ?
O5 C27 Eu2 60.7(4) . . ?
O5 C27 O6 121.6(6) . . ?
O6 C27 C26 118.8(6) . . ?
O6 C27 Eu2 61.4(4) . . ?
C26 C28 H28 120.2 . . ?
C31 C28 C26 119.7(7) . . ?
C31 C28 H28 120.2 . . ?
C25 C29 H29 119.8 . . ?
C30 C29 C25 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C28 C31 C30 119.9(7) . . ?
C28 C31 C32 119.4(6) . . ?
C30 C31 C32 120.6(6) . . ?
C31 C32 Eu2 179.3(5) . 4 ?
O7 C32 C31 120.0(6) . . ?
O7 C32 Eu2 60.7(4) . 4 ?
O7 C32 O8 120.0(6) . . ?
O8 C32 C31 120.0(6) . . ?
O8 C32 Eu2 59.3(3) . 4 ?
O9 C33 C34 117.6(7) . . ?
O10 C33 C34 118.6(6) . . ?
O10 C33 O9 123.8(7) . . ?
C35 C34 C33 120.2(6) . . ?
C40 C34 C33 120.9(6) . . ?
C40 C34 C35 118.8(6) . . ?
C34 C35 H35 119.5 . . ?
C37 C35 C34 120.9(7) . . ?
C37 C35 H35 119.5 . . ?
C37 C36 Eu1 169.0(5) . 6_565 ?
O11 C36 C37 120.2(6) . . ?
O11 C36 Eu1 61.5(4) . 6_565 ?
O11 C36 O12 120.0(6) . . ?
O12 C36 C37 119.7(7) . . ?
O12 C36 Eu1 59.6(4) . 6_565 ?
C35 C37 C36 119.6(7) . . ?
C35 C37 C38 119.3(6) . . ?
C38 C37 C36 121.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C34 C40 H40 119.8 . . ?
C39 C40 C34 120.5(7) . . ?
C39 C40 H40 119.8 . . ?
C36 Eu1 C24 106.9(2) 6_566 8_455 ?
Cl1 Eu1 C24 77.62(16) . 8_455 ?
Cl1 Eu1 C36 99.48(18) . 6_566 ?
Cl1 Eu1 N4 99.1(3) . . ?
Cl1 Eu1 O3 76.25(14) . 8_455 ?
N4 Eu1 C24 173.9(3) . 8_455 ?
N4 Eu1 C36 78.6(3) . 6_566 ?
O1 Eu1 C24 84.87(19) . 8_455 ?
O1 Eu1 C36 104.3(2) . 6_566 ?
O1 Eu1 Cl1 153.75(16) . . ?
O1 Eu1 N4 96.4(3) . . ?
O1 Eu1 O3 79.47(17) . 8_455 ?
O1 Eu1 O4 86.32(19) . 8_455 ?
O1 Eu1 O11 129.61(19) . 6_566 ?
O1 Eu1 O12 77.65(18) . 6_566 ?
O1 Eu1 O14 72.2(3) . . ?
O1 Eu1 O15 118.1(4) . . ?
O3 Eu1 C24 25.79(16) 8_455 8_455 ?
O3 Eu1 C36 132.67(18) 8_455 6_566 ?
O3 Eu1 N4 148.6(3) 8_455 . ?
O4 Eu1 C24 25.15(16) 8_455 8_455 ?
O4 Eu1 C36 82.17(19) 8_455 6_566 ?
O4 Eu1 Cl1 85.99(15) 8_455 . ?
O4 Eu1 N4 160.7(3) 8_455 . ?
O4 Eu1 O3 50.68(14) 8_455 8_455 ?
O4 Eu1 O11 79.14(19) 8_455 6_566 ?
O4 Eu1 O12 81.79(19) 8_455 6_566 ?
O4 Eu1 O14 148.4(3) 8_455 . ?
O4 Eu1 O15 149.6(3) 8_455 . ?
O9 Eu1 C24 104.20(19) . 8_455 ?
O9 Eu1 C36 148.6(2) . 6_566 ?
O9 Eu1 Cl1 82.93(19) . . ?
O9 Eu1 N4 70.1(3) . . ?
O9 Eu1 O1 82.6(2) . . ?
O9 Eu1 O3 78.49(17) . 8_455 ?
O9 Eu1 O4 129.14(18) . 8_455 ?
O9 Eu1 O11 141.8(2) . 6_566 ?
O9 Eu1 O12 142.0(2) . 6_566 ?
O9 Eu1 O14 71.9(3) . . ?
O9 Eu1 O15 75.1(3) . . ?
O11 Eu1 C24 99.30(19) 6_566 8_455 ?
O11 Eu1 C36 26.4(2) 6_566 6_566 ?
O11 Eu1 Cl1 73.16(16) 6_566 . ?
O11 Eu1 N4 84.5(3) 6_566 . ?
O11 Eu1 O3 122.17(17) 6_566 8_455 ?
O11 Eu1 O14 96.6(3) 6_566 . ?
O11 Eu1 O15 71.4(3) 6_566 . ?
O12 Eu1 C24 105.9(2) 6_566 8_455 ?
O12 Eu1 C36 26.7(2) 6_566 6_566 ?
O12 Eu1 Cl1 125.83(15) 6_566 . ?
O12 Eu1 N4 80.1(3) 6_566 . ?
O12 Eu1 O3 128.06(18) 6_566 8_455 ?
O12 Eu1 O11 52.74(18) 6_566 6_566 ?
O12 Eu1 O14 71.3(3) 6_566 . ?
O12 Eu1 O15 86.0(3) 6_566 . ?
O14 Eu1 C24 157.0(3) . 8_455 ?
O14 Eu1 C36 81.0(3) . 6_566 ?
O14 Eu1 Cl1 123.1(3) . . ?
O14 Eu1 N4 24.6(3) . . ?
O14 Eu1 O3 141.1(3) . 8_455 ?
O15 Eu1 C24 156.3(3) . 8_455 ?
O15 Eu1 C36 74.7(3) . 6_566 ?
O15 Eu1 Cl1 78.8(3) . . ?
O15 Eu1 N4 21.6(3) . . ?
O15 Eu1 O3 145.5(3) . 8_455 ?
O15 Eu1 O14 46.0(4) . . ?
C27 Eu2 C32 96.5(2) . 4_545 ?
C27 Eu2 N3 99.8(2) . . ?
C32 Eu2 N3 96.2(2) 4_545 . ?
O2 Eu2 C27 163.1(2) . . ?
O2 Eu2 C32 100.1(2) . 4_545 ?
O2 Eu2 N3 75.1(2) . . ?
O2 Eu2 O3 82.43(17) . 8_455 ?
O2 Eu2 O5 144.21(18) . . ?
O2 Eu2 O6 151.75(19) . . ?
O2 Eu2 O7 125.14(19) . 4_545 ?
O2 Eu2 O8 74.74(18) . 4_545 ?
O2 Eu2 O16 72.70(19) . . ?
O2 Eu2 O17 82.10(19) . . ?
O3 Eu2 C27 102.95(18) 8_455 . ?
O3 Eu2 C32 83.37(17) 8_455 4_545 ?
O3 Eu2 N3 157.11(19) 8_455 . ?
O3 Eu2 O7 93.75(16) 8_455 4_545 ?
O3 Eu2 O16 147.44(17) 8_455 . ?
O5 Eu2 C27 26.55(19) . . ?
O5 Eu2 C32 99.62(19) . 4_545 ?
O5 Eu2 N3 73.3(2) . . ?
O5 Eu2 O3 129.45(16) . 8_455 ?
O5 Eu2 O6 53.25(17) . . ?
O5 Eu2 O7 74.65(18) . 4_545 ?
O5 Eu2 O8 124.57(18) . 4_545 ?
O5 Eu2 O16 71.56(18) . . ?
O5 Eu2 O17 76.33(19) . . ?
O6 Eu2 C27 26.85(19) . . ?
O6 Eu2 C32 95.66(19) . 4_545 ?
O6 Eu2 N3 126.44(19) . . ?
O6 Eu2 O3 76.20(16) . 8_455 ?
O6 Eu2 O7 75.10(18) . 4_545 ?
O6 Eu2 O16 118.22(18) . . ?
O6 Eu2 O17 125.42(18) . . ?
O7 Eu2 C27 70.94(19) 4_545 . ?
O7 Eu2 C32 25.98(17) 4_545 4_545 ?
O7 Eu2 N3 95.6(2) 4_545 . ?
O7 Eu2 O16 117.62(18) 4_545 . ?
O8 Eu2 C27 122.06(19) 4_545 . ?
O8 Eu2 C32 26.10(17) 4_545 4_545 ?
O8 Eu2 N3 95.62(19) 4_545 . ?
O8 Eu2 O3 74.01(16) 4_545 8_455 ?
O8 Eu2 O6 115.76(17) 4_545 . ?
O8 Eu2 O7 52.09(16) 4_545 4_545 ?
O8 Eu2 O16 117.45(18) 4_545 . ?
O8 Eu2 O17 74.23(18) 4_545 . ?
O10 Eu2 C27 82.9(2) . . ?
O10 Eu2 C32 163.0(2) . 4_545 ?
O10 Eu2 N3 100.7(2) . . ?
O10 Eu2 O2 82.3(2) . . ?
O10 Eu2 O3 80.22(18) . 8_455 ?
O10 Eu2 O5 87.5(2) . . ?
O10 Eu2 O6 76.1(2) . . ?
O10 Eu2 O7 151.2(2) . 4_545 ?
O10 Eu2 O8 147.29(18) . 4_545 ?
O10 Eu2 O16 76.0(2) . . ?
O10 Eu2 O17 125.6(2) . . ?
O16 Eu2 C27 95.9(2) . . ?
O16 Eu2 C32 120.90(19) . 4_545 ?
O16 Eu2 N3 24.70(19) . . ?
O17 Eu2 C27 100.1(2) . . ?
O17 Eu2 C32 71.29(18) . 4_545 ?
O17 Eu2 N3 25.01(19) . . ?
O17 Eu2 O3 147.34(17) . 8_455 ?
O17 Eu2 O7 72.38(18) . 4_545 ?
O17 Eu2 O16 49.66(19) . . ?
C16 N1 C18 118.9(6) . . ?
C17 N1 C16 121.2(6) . . ?
C17 N1 C18 119.9(6) . . ?
C8 N2 C6 119.5(7) . . ?
C8 N2 C9 120.6(7) . . ?
C9 N2 C6 119.9(7) . . ?
O16 N3 Eu2 62.4(4) . . ?
O16 N3 O17 117.9(7) . . ?
O17 N3 Eu2 55.6(4) . . ?
O18 N3 Eu2 171.4(8) . . ?
O18 N3 O16 122.6(8) . . ?
O18 N3 O17 119.4(8) . . ?
O13 N4 Eu1 169.2(10) . . ?
O14 N4 Eu1 70.1(10) . . ?
O14 N4 O13 111.1(15) . . ?
O15 N4 Eu1 63.0(11) . . ?
O15 N4 O13 116.7(15) . . ?
O15 N4 O14 132.2(19) . . ?
C1 O1 Eu1 133.6(5) . . ?
C1 O2 Eu2 144.5(5) . . ?
C24 O3 Eu1 88.2(4) . 8_556 ?
C24 O3 Eu2 135.2(4) . 8_556 ?
Eu2 O3 Eu1 122.59(17) 8_556 8_556 ?
C24 O4 Eu1 99.6(4) . 8_556 ?
C27 O5 Eu2 92.8(4) . . ?
C27 O6 Eu2 91.7(4) . . ?
C32 O7 Eu2 93.3(4) . 4 ?
C32 O8 Eu2 94.6(4) . 4 ?
C33 O9 Eu1 149.6(5) . . ?
C33 O10 Eu2 143.6(5) . . ?
C36 O11 Eu1 92.2(4) . 6_565 ?
C36 O12 Eu1 93.8(4) . 6_565 ?
N4 O14 Eu1 85.3(11) . . ?
N4 O15 Eu1 95.4(12) . . ?
N3 O16 Eu2 92.9(4) . . ?
N3 O17 Eu2 99.4(5) . . ?
H20A O20 H20B 104.4 . . ?
H22A O22 H22B 104.4 . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2361888'
loop_
_audit_author_name
_audit_author_address
'Wenbo Cui'
;Northeast Normal University
China
;
_audit_update_record             
;
2024-06-11 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_2                   
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        9.2 Ratio
RESPONSE: This is due to the disorder of guest water O atoms. We have applied several restraints but the disorder could not be eliminated.
;
_vrf_PLAT241_2                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O16 Check
RESPONSE: We have tried to apply several restraints but this did not make any change in the refinement
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Tb2 Check
RESPONSE: This alert appeared due to the relatively large Ueq of one neighboring atom (O16/O17)
;
_vrf_PLAT260_2                   
;
PROBLEM: Large Average Ueq of Residue Including       O20      0.399 Check
RESPONSE: Some of the water molecules and anions were severely disordered
;
_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O19 Check
RESPONSE: Hydrogen atoms of partially disordered crystal water molecules could be located properly. Thus we preferred to refine only the oxygen atoms.
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Bond Without Acceptor  O21      --H21B     .     Please Check
RESPONSE: O20 is part of a water molecule that is likely disordered/on a partially occupied site.
;
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O20      ..O20      .       2.59 Ang.
RESPONSE: Contact indicative of an H-bond between a ligand O atom and a water molecule with no H-atoms modeled.
;
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens.  2.62Ang From Cl1             2.91 eA-3
RESPONSE: This spurious electron density is too far ways from any disordered solvents or the anion to be a real component of the crystal
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From Tb2            -2.61 eA-3
RESPONSE: These peaks are spurious and are related to issues with the applied absorption correction. Multiple attempts were made to correct these issues but ultimately proved unsuccessful.
;
# Added during the CSD deposition process: Tuesday 11 June 2024 11:46 AM
# end Validation Reply Form

_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Cl N4 O18 Tb2, 3(H2 O), 3(O)'
_chemical_formula_sum            'C40 H30 Cl N4 O24 Tb2'
_chemical_formula_weight         1303.97
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.461(3)
_cell_length_b                   12.5228(9)
_cell_length_c                   20.6904(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.468(3)
_cell_angle_gamma                90
_cell_volume                     9258.5(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.986
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1685
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39508
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.114
_diffrn_reflns_theta_max         25.114
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6356
_reflns_number_total             8184
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.517
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+60.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O23(H23A,H23B), O21(H21A,H21B), O22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27),
  C28(H28), C29(H29), C31(H31), C35(H35), C36(H36), C37(H37), C39(H39)
;
_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
C1 C 0.4353(2) 0.1761(7) 0.4301(4) 0.0224(19) Uani 1 1 d . . . . .
C2 C 0.4764(3) 0.1633(8) 0.4284(4) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.4871(3) 0.1433(10) 0.3698(5) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.468986 0.131216 0.332106 0.056 Uiso 1 1 calc R . . . .
C4 C 0.5245(3) 0.1408(12) 0.3658(5) 0.063(4) Uani 1 1 d . . . . .
H4 H 0.531369 0.128020 0.325541 0.076 Uiso 1 1 calc R . . . .
C5 C 0.5515(3) 0.1570(11) 0.4212(6) 0.062(4) Uani 1 1 d . . . . .
H5 H 0.576634 0.158514 0.418472 0.074 Uiso 1 1 calc R . . . .
C6 C 0.5031(3) 0.1770(7) 0.4853(5) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.496077 0.189973 0.525360 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5408(3) 0.1712(8) 0.4816(5) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.5957(3) 0.2599(11) 0.5401(5) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.595883 0.300056 0.502416 0.062 Uiso 1 1 calc R . . . .
C9 C 0.5683(3) 0.1297(8) 0.5949(6) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.550047 0.077709 0.593988 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5939(3) 0.1458(7) 0.6521(5) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.592273 0.107720 0.690033 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6228(3) 0.2757(10) 0.5955(5) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.641830 0.324812 0.594502 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6223(3) 0.2197(7) 0.6528(5) 0.030(2) Uani 1 1 d . . . . .
C13 C 0.6507(2) 0.2423(7) 0.7142(4) 0.0251(19) Uani 1 1 d . . . . .
C14 C 0.6447(3) 0.2175(7) 0.7756(5) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.622785 0.182393 0.779491 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6703(2) 0.2433(8) 0.8317(5) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.665454 0.227826 0.873118 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6848(3) 0.2904(7) 0.7108(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.690231 0.306478 0.669820 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7101(3) 0.3142(8) 0.7662(4) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.732700 0.346145 0.763018 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7296(2) 0.3232(7) 0.8848(4) 0.0209(18) Uani 1 1 d . . . . .
C19 C 0.7180(3) 0.3935(7) 0.9286(4) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.693813 0.420923 0.921008 0.035 Uiso 1 1 calc R . . . .
C20 C 0.7652(2) 0.2800(6) 0.8936(4) 0.0214(19) Uani 1 1 d . . . . .
H20 H 0.771891 0.233459 0.862858 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7907(2) 0.3092(7) 0.9507(4) 0.0197(18) Uani 1 1 d . . . . .
C22 C 0.7442(3) 0.4206(8) 0.9841(4) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.737448 0.467972 1.014309 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7800(3) 0.3798(7) 0.9961(4) 0.025(2) Uani 1 1 d . . . . .
H23 H 0.797012 0.399066 1.034040 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8293(2) 0.2644(7) 0.9643(4) 0.0215(19) Uani 1 1 d . . . . .
C25 C 0.4204(2) 0.5133(7) 0.3143(4) 0.026(2) Uani 1 1 d . . . . .
C26 C 0.4040(2) 0.4254(7) 0.3476(4) 0.026(2) Uani 1 1 d . . . . .
C27 C 0.4488(3) 0.5776(8) 0.3492(4) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.457099 0.566191 0.394133 0.042 Uiso 1 1 calc R . . . .
C28 C 0.4646(3) 0.6568(8) 0.3187(5) 0.037(2) Uani 1 1 d . . . . .
H28 H 0.483568 0.698963 0.342434 0.044 Uiso 1 1 calc R . . . .
C29 C 0.4519(3) 0.6738(8) 0.2516(5) 0.033(2) Uani 1 1 d . . . . .
H29 H 0.462615 0.727833 0.230777 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4238(3) 0.6125(7) 0.2153(4) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.4081(2) 0.5325(7) 0.2468(4) 0.028(2) Uani 1 1 d . . . . .
H31 H 0.389055 0.490761 0.222771 0.034 Uiso 1 1 calc R . . . .
C32 C 0.4102(3) 0.6293(8) 0.1446(5) 0.032(2) Uani 1 1 d . . . . .
C33 C 0.3008(3) 0.2890(7) 0.2171(4) 0.027(2) Uani 1 1 d . . . . .
C34 C 0.2672(3) 0.3231(7) 0.1672(4) 0.026(2) Uani 1 1 d . . . . .
C35 C 0.2570(3) 0.2700(9) 0.1090(5) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.271638 0.214144 0.098799 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2247(3) 0.2990(9) 0.0647(5) 0.043(3) Uani 1 1 d . . . . .
H36 H 0.217951 0.263403 0.024627 0.052 Uiso 1 1 calc R . . . .
C37 C 0.2027(3) 0.3806(8) 0.0801(4) 0.033(2) Uani 1 1 d . . . . .
H37 H 0.180803 0.398868 0.050772 0.039 Uiso 1 1 calc R . . . .
C38 C 0.2127(2) 0.4351(7) 0.1384(4) 0.0241(19) Uani 1 1 d . . . . .
C39 C 0.2452(2) 0.4055(7) 0.1828(4) 0.025(2) Uani 1 1 d . . . . .
H39 H 0.252119 0.441181 0.222799 0.030 Uiso 1 1 calc R . . . .
C40 C 0.1891(2) 0.5252(7) 0.1552(4) 0.0237(19) Uani 1 1 d . . . . .
Cl1 Cl 0.34351(14) 0.5076(5) 0.4778(3) 0.1208(18) Uani 1 1 d . . . . .
N1 N 0.5688(2) 0.1860(7) 0.5403(4) 0.0340(19) Uani 1 1 d . . . . .
N2 N 0.7027(2) 0.2918(6) 0.8255(4) 0.0234(16) Uani 1 1 d . . . . .
N3 N 0.3962(2) 0.0704(7) 0.2292(4) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.4617(6) 0.4957(15) 0.5324(8) 0.098(6) Uani 1 1 d . . . . .
O1 O 0.41292(17) 0.1495(5) 0.3799(3) 0.0322(15) Uani 1 1 d . . . . .
O2 O 0.42736(18) 0.2134(6) 0.4819(3) 0.0369(17) Uani 1 1 d . . . . .
O3 O 0.84349(17) 0.2298(5) 0.9160(3) 0.0258(14) Uani 1 1 d . . . . .
O4 O 0.84737(17) 0.2562(5) 1.0220(3) 0.0255(13) Uani 1 1 d . . . . .
O5 O 0.30365(17) 0.3182(5) 0.2762(3) 0.0292(15) Uani 1 1 d . . . . .
O6 O 0.32474(18) 0.2298(6) 0.2007(3) 0.0364(17) Uani 1 1 d . . . . .
O7 O 0.15744(17) 0.5429(5) 0.1201(3) 0.0306(15) Uani 1 1 d . . . . .
O8 O 0.20106(16) 0.5827(5) 0.2045(3) 0.0280(14) Uani 1 1 d . . . . .
O9 O 0.3843(2) 0.3580(5) 0.3121(3) 0.0433(18) Uani 1 1 d . . . . .
O10 O 0.4105(2) 0.4218(6) 0.4092(3) 0.0461(19) Uani 1 1 d . . . . .
O11 O 0.3845(2) 0.5719(6) 0.1114(3) 0.0451(19) Uani 1 1 d . . . . .
O12 O 0.4252(2) 0.7021(6) 0.1137(3) 0.0409(18) Uani 1 1 d . . . . .
O13 O 0.36945(18) 0.0370(5) 0.2546(3) 0.0356(16) Uani 1 1 d . . . . .
O14 O 0.4045(2) 0.1654(6) 0.2361(4) 0.0439(18) Uani 1 1 d . . . . .
O15 O 0.4142(3) 0.0080(8) 0.2031(6) 0.095(4) Uani 1 1 d . . . . .
O16 O 0.4676(5) 0.4086(12) 0.5285(8) 0.138(6) Uani 1 1 d . . . . .
O17 O 0.4342(4) 0.5251(13) 0.5395(7) 0.118(5) Uani 1 1 d . . . . .
O18 O 0.4891(5) 0.5717(16) 0.5384(13) 0.237(12) Uani 1 1 d . . . . .
O23 O 0.2922(3) 0.4942(8) 0.3573(5) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.295380 0.464632 0.321847 0.117 Uiso 1 1 d G . . . .
H23B H 0.268982 0.503910 0.355734 0.117 Uiso 1 1 d G . . . .
Tb1 Tb 0.35559(2) 0.19498(3) 0.31358(2) 0.01912(14) Uani 1 1 d . . . . .
Tb2 Tb 0.39629(2) 0.36268(3) 0.50587(2) 0.02390(15) Uani 1 1 d . . . . .
O19 O 0.6606(4) 0.1074(15) 0.4171(6) 0.166(8) Uani 1 1 d . . . . .
O20 O 0.5169(7) 0.4080(18) 0.3114(19) 0.40(3) Uani 1 1 d . . . . .
O21 O 0.2851(3) -0.0157(11) 0.1573(5) 0.094(4) Uani 1 1 d . . . . .
H21A H 0.292017 0.001657 0.197621 0.141 Uiso 1 1 d G . . . .
H21B H 0.304147 -0.034235 0.141932 0.141 Uiso 1 1 d G . . . .
O22 O 0.3821(3) 0.0038(7) 0.5086(4) 0.071(3) Uani 1 1 d . . . . .
H22A H 0.379020 -0.060413 0.519700 0.106 Uiso 1 1 d G . . . .
H22B H 0.374583 0.004432 0.466942 0.106 Uiso 1 1 d G . . . .
O24 O 0.5256(7) 0.8824(13) 0.3683(10) 0.213(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.515(12) . ?
C1 O1 1.233(10) . ?
C1 O2 1.255(11) . ?
C2 C3 1.368(14) . ?
C2 C6 1.381(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(15) . ?
C5 H5 0.9300 . ?
C5 C7 1.393(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(14) . ?
C7 N1 1.433(12) . ?
C8 H8 0.9300 . ?
C8 C11 1.371(14) . ?
C8 N1 1.350(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(14) . ?
C9 N1 1.333(14) . ?
C10 H10 0.9300 . ?
C10 C12 1.388(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(14) . ?
C12 C13 1.496(12) . ?
C13 C14 1.367(13) . ?
C13 C16 1.395(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(13) . ?
C15 H15 0.9300 . ?
C15 N2 1.358(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(13) . ?
C17 H17 0.9300 . ?
C17 N2 1.336(11) . ?
C18 C19 1.387(12) . ?
C18 C20 1.387(12) . ?
C18 N2 1.463(11) . ?
C19 H19 0.9300 . ?
C19 C22 1.382(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(12) . ?
C21 C23 1.400(12) . ?
C21 C24 1.489(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(12) . ?
C23 H23 0.9300 . ?
C24 O3 1.287(10) . ?
C24 O4 1.248(10) . ?
C24 Tb2 2.898(9) 8_556 ?
C25 C26 1.485(12) . ?
C25 C27 1.394(13) . ?
C25 C31 1.401(12) . ?
C26 O9 1.249(11) . ?
C26 O10 1.251(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(13) . ?
C30 C31 1.380(12) . ?
C30 C32 1.463(12) . ?
C31 H31 0.9300 . ?
C32 O11 1.270(12) . ?
C32 O12 1.297(11) . ?
C32 Tb2 2.816(9) 6_565 ?
C33 C34 1.500(12) . ?
C33 O5 1.261(11) . ?
C33 O6 1.242(11) . ?
C33 Tb1 2.787(9) . ?
C34 C35 1.361(14) . ?
C34 C39 1.384(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.371(13) . ?
C38 C39 1.399(12) . ?
C38 C40 1.501(12) . ?
C39 H39 0.9300 . ?
C40 O7 1.255(10) . ?
C40 O8 1.254(10) . ?
C40 Tb1 2.830(9) 4 ?
Cl1 Tb2 2.625(6) . ?
N3 O13 1.268(10) . ?
N3 O14 1.229(11) . ?
N3 O15 1.213(11) . ?
N3 Tb1 2.951(8) . ?
N4 O16 1.118(18) . ?
N4 O17 1.103(19) . ?
N4 O18 1.37(2) . ?
N4 Tb2 2.87(2) . ?
O1 Tb1 2.331(6) . ?
O2 Tb2 2.291(7) . ?
O3 Tb1 2.439(6) 8_556 ?
O3 Tb2 2.661(6) 8_556 ?
O4 Tb2 2.397(6) 8_556 ?
O5 Tb1 2.446(6) . ?
O6 Tb1 2.422(6) . ?
O7 Tb1 2.448(6) 4 ?
O8 Tb1 2.465(6) 4 ?
O9 Tb1 2.297(7) . ?
O10 Tb2 2.286(7) . ?
O11 Tb2 2.448(7) 6_565 ?
O12 Tb2 2.411(7) 6_565 ?
O13 Tb1 2.430(7) . ?
O14 Tb1 2.650(7) . ?
O16 Tb2 2.614(15) . ?
O17 Tb2 2.481(13) . ?
O23 H23A 0.8497 . ?
O23 H23B 0.8492 . ?
Tb1 C40 2.830(9) 4_545 ?
Tb1 O3 2.439(6) 8_455 ?
Tb1 O7 2.449(6) 4_545 ?
Tb1 O8 2.465(6) 4_545 ?
Tb2 C24 2.898(9) 8_455 ?
Tb2 C32 2.816(9) 6_566 ?
Tb2 O3 2.661(6) 8_455 ?
Tb2 O4 2.397(6) 8_455 ?
Tb2 O11 2.448(7) 6_566 ?
Tb2 O12 2.411(7) 6_566 ?
O21 H21A 0.8503 . ?
O21 H21B 0.8517 . ?
O22 H22A 0.8505 . ?
O22 H22B 0.8503 . ?

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 C1 C2 116.4(8) . . ?
O1 C1 O2 126.3(9) . . ?
O2 C1 C2 117.3(7) . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 C6 120.0(9) . . ?
C6 C2 C1 120.0(8) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(10) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C7 119.3(11) . . ?
C7 C5 H5 120.4 . . ?
C2 C6 H6 120.6 . . ?
C2 C6 C7 118.9(9) . . ?
C7 C6 H6 120.6 . . ?
C5 C7 N1 120.0(10) . . ?
C6 C7 C5 120.6(9) . . ?
C6 C7 N1 119.3(9) . . ?
C11 C8 H8 120.0 . . ?
N1 C8 H8 120.0 . . ?
N1 C8 C11 120.1(11) . . ?
C10 C9 H9 118.8 . . ?
N1 C9 H9 118.8 . . ?
N1 C9 C10 122.3(10) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C12 119.1(10) . . ?
C12 C10 H10 120.5 . . ?
C8 C11 H11 119.5 . . ?
C8 C11 C12 121.0(11) . . ?
C12 C11 H11 119.5 . . ?
C10 C12 C13 121.6(9) . . ?
C11 C12 C10 117.9(9) . . ?
C11 C12 C13 120.5(9) . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 C16 117.0(8) . . ?
C16 C13 C12 120.8(9) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(9) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.5 . . ?
N2 C15 C14 118.9(8) . . ?
N2 C15 H15 120.5 . . ?
C13 C16 H16 119.5 . . ?
C17 C16 C13 121.1(9) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
N2 C17 C16 120.3(8) . . ?
N2 C17 H17 119.9 . . ?
C19 C18 N2 118.6(7) . . ?
C20 C18 C19 124.1(8) . . ?
C20 C18 N2 117.2(8) . . ?
C18 C19 H19 121.7 . . ?
C22 C19 C18 116.6(8) . . ?
C22 C19 H19 121.7 . . ?
C18 C20 H20 121.4 . . ?
C18 C20 C21 117.2(8) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 C23 120.3(8) . . ?
C20 C21 C24 120.4(8) . . ?
C23 C21 C24 119.3(8) . . ?
C19 C22 H22 118.9 . . ?
C23 C22 C19 122.2(8) . . ?
C23 C22 H22 118.9 . . ?
C21 C23 H23 120.2 . . ?
C22 C23 C21 119.6(8) . . ?
C22 C23 H23 120.2 . . ?
C21 C24 Tb2 166.4(6) . 8_556 ?
O3 C24 C21 119.4(8) . . ?
O3 C24 Tb2 66.5(5) . 8_556 ?
O4 C24 C21 120.7(8) . . ?
O4 C24 O3 119.9(8) . . ?
O4 C24 Tb2 54.4(4) . 8_556 ?
C27 C25 C26 120.8(8) . . ?
C27 C25 C31 118.4(8) . . ?
C31 C25 C26 120.8(8) . . ?
O9 C26 C25 117.7(8) . . ?
O9 C26 O10 123.1(9) . . ?
O10 C26 C25 119.2(8) . . ?
C25 C27 H27 119.4 . . ?
C28 C27 C25 121.2(9) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(9) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(8) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 118.7(8) . . ?
C29 C30 C32 122.3(8) . . ?
C31 C30 C32 119.0(8) . . ?
C25 C31 H31 119.5 . . ?
C30 C31 C25 121.0(8) . . ?
C30 C31 H31 119.5 . . ?
C30 C32 Tb2 168.6(7) . 6_565 ?
O11 C32 C30 121.9(8) . . ?
O11 C32 O12 118.0(8) . . ?
O11 C32 Tb2 60.2(5) . 6_565 ?
O12 C32 C30 120.1(9) . . ?
O12 C32 Tb2 58.6(5) . 6_565 ?
C34 C33 Tb1 169.9(6) . . ?
O5 C33 C34 118.9(8) . . ?
O5 C33 Tb1 61.3(4) . . ?
O6 C33 C34 120.2(8) . . ?
O6 C33 O5 120.8(8) . . ?
O6 C33 Tb1 60.2(4) . . ?
C35 C34 C33 120.9(8) . . ?
C35 C34 C39 120.1(8) . . ?
C39 C34 C33 118.9(8) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(9) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(9) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.2(8) . . ?
C37 C38 C40 120.9(8) . . ?
C39 C38 C40 119.9(8) . . ?
C34 C39 C38 120.0(8) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C40 Tb1 179.8(7) . 4 ?
O7 C40 C38 120.1(8) . . ?
O7 C40 Tb1 59.7(5) . 4 ?
O8 C40 C38 119.8(8) . . ?
O8 C40 O7 120.1(8) . . ?
O8 C40 Tb1 60.4(4) . 4 ?
C8 N1 C7 118.7(9) . . ?
C9 N1 C7 121.6(9) . . ?
C9 N1 C8 119.7(9) . . ?
C15 N2 C18 119.4(7) . . ?
C17 N2 C15 121.2(8) . . ?
C17 N2 C18 119.4(7) . . ?
O13 N3 Tb1 53.9(4) . . ?
O14 N3 O13 117.5(8) . . ?
O14 N3 Tb1 63.8(5) . . ?
O15 N3 O13 120.0(9) . . ?
O15 N3 O14 122.3(9) . . ?
O15 N3 Tb1 169.4(8) . . ?
O16 N4 O18 122(2) . . ?
O16 N4 Tb2 65.6(14) . . ?
O17 N4 O16 122(3) . . ?
O17 N4 O18 114.9(19) . . ?
O17 N4 Tb2 58.6(14) . . ?
O18 N4 Tb2 170.2(14) . . ?
C1 O1 Tb1 142.8(6) . . ?
C1 O2 Tb2 134.2(6) . . ?
C24 O3 Tb1 135.6(5) . 8_556 ?
C24 O3 Tb2 87.2(5) . 8_556 ?
Tb1 O3 Tb2 123.0(2) 8_556 8_556 ?
C24 O4 Tb2 100.6(5) . 8_556 ?
C33 O5 Tb1 91.8(5) . . ?
C33 O6 Tb1 93.4(5) . . ?
C40 O7 Tb1 94.1(5) . 4 ?
C40 O8 Tb1 93.3(5) . 4 ?
C26 O9 Tb1 143.5(6) . . ?
C26 O10 Tb2 150.9(6) . . ?
C32 O11 Tb2 93.0(6) . 6_565 ?
C32 O12 Tb2 94.0(6) . 6_565 ?
N3 O13 Tb1 101.2(5) . . ?
N3 O14 Tb1 91.6(5) . . ?
N4 O16 Tb2 91.5(16) . . ?
N4 O17 Tb2 99.1(16) . . ?
H23A O23 H23B 109.6 . . ?
C33 Tb1 C40 96.8(3) . 4_545 ?
C33 Tb1 N3 99.9(3) . . ?
C40 Tb1 N3 96.7(2) 4_545 . ?
O1 Tb1 C33 162.8(3) . . ?
O1 Tb1 C40 99.9(2) . 4_545 ?
O1 Tb1 N3 73.9(2) . . ?
O1 Tb1 O3 83.0(2) . 8_455 ?
O1 Tb1 O5 152.5(2) . . ?
O1 Tb1 O6 143.3(2) . . ?
O1 Tb1 O7 74.4(2) . 4_545 ?
O1 Tb1 O8 125.2(2) . 4_545 ?
O1 Tb1 O13 81.1(2) . . ?
O1 Tb1 O14 71.9(2) . . ?
O3 Tb1 C33 103.4(2) 8_455 . ?
O3 Tb1 C40 83.1(2) 8_455 4_545 ?
O3 Tb1 N3 156.6(2) 8_455 . ?
O3 Tb1 O5 76.61(19) 8_455 . ?
O3 Tb1 O7 74.0(2) 8_455 4_545 ?
O3 Tb1 O8 93.5(2) 8_455 4_545 ?
O3 Tb1 O14 147.1(2) 8_455 . ?
O5 Tb1 C33 26.9(2) . . ?
O5 Tb1 C40 95.8(2) . 4_545 ?
O5 Tb1 N3 126.5(2) . . ?
O5 Tb1 O7 116.3(2) . 4_545 ?
O5 Tb1 O8 74.9(2) . 4_545 ?
O5 Tb1 O14 118.0(2) . . ?
O6 Tb1 C33 26.4(2) . . ?
O6 Tb1 C40 100.2(2) . 4_545 ?
O6 Tb1 N3 73.5(2) . . ?
O6 Tb1 O3 129.7(2) . 8_455 ?
O6 Tb1 O5 53.1(2) . . ?
O6 Tb1 O7 125.2(2) . 4_545 ?
O6 Tb1 O8 75.0(2) . 4_545 ?
O6 Tb1 O13 76.4(2) . . ?
O6 Tb1 O14 71.4(2) . . ?
O7 Tb1 C33 122.6(2) 4_545 . ?
O7 Tb1 C40 26.3(2) 4_545 4_545 ?
O7 Tb1 N3 95.5(2) 4_545 . ?
O7 Tb1 O8 52.5(2) 4_545 4_545 ?
O7 Tb1 O14 117.3(2) 4_545 . ?
O8 Tb1 C33 70.9(2) 4_545 . ?
O8 Tb1 C40 26.3(2) 4_545 4_545 ?
O8 Tb1 N3 96.5(2) 4_545 . ?
O8 Tb1 O14 118.2(2) 4_545 . ?
O9 Tb1 C33 83.0(3) . . ?
O9 Tb1 C40 162.8(3) . 4_545 ?
O9 Tb1 N3 100.2(3) . . ?
O9 Tb1 O1 82.3(3) . . ?
O9 Tb1 O3 80.2(2) . 8_455 ?
O9 Tb1 O5 76.2(3) . . ?
O9 Tb1 O6 87.3(3) . . ?
O9 Tb1 O7 147.0(2) . 4_545 ?
O9 Tb1 O8 151.1(3) . 4_545 ?
O9 Tb1 O13 125.1(2) . . ?
O9 Tb1 O14 75.7(2) . . ?
O13 Tb1 C33 100.1(2) . . ?
O13 Tb1 C40 71.9(2) . 4_545 ?
O13 Tb1 N3 24.9(2) . . ?
O13 Tb1 O3 147.4(2) . 8_455 ?
O13 Tb1 O5 125.5(2) . . ?
O13 Tb1 O7 74.4(2) . 4_545 ?
O13 Tb1 O8 73.2(2) . 4_545 ?
O13 Tb1 O14 49.5(2) . . ?
O14 Tb1 C33 95.6(3) . . ?
O14 Tb1 C40 121.3(2) . 4_545 ?
O14 Tb1 N3 24.6(2) . . ?
C32 Tb2 C24 107.0(3) 6_566 8_455 ?
C32 Tb2 N4 79.1(4) 6_566 . ?
Cl1 Tb2 C24 77.1(2) . 8_455 ?
Cl1 Tb2 C32 100.2(2) . 6_566 ?
Cl1 Tb2 N4 100.7(3) . . ?
Cl1 Tb2 O3 75.49(18) . 8_455 ?
N4 Tb2 C24 173.8(4) . 8_455 ?
O2 Tb2 C24 84.9(2) . 8_455 ?
O2 Tb2 C32 104.7(3) . 6_566 ?
O2 Tb2 Cl1 152.7(2) . . ?
O2 Tb2 N4 95.0(4) . . ?
O2 Tb2 O3 79.3(2) . 8_455 ?
O2 Tb2 O4 86.4(2) . 8_455 ?
O2 Tb2 O11 130.4(2) . 6_566 ?
O2 Tb2 O12 77.4(2) . 6_566 ?
O2 Tb2 O16 72.6(4) . . ?
O2 Tb2 O17 117.2(5) . . ?
O3 Tb2 C24 26.3(2) 8_455 8_455 ?
O3 Tb2 C32 133.3(2) 8_455 6_566 ?
O3 Tb2 N4 147.6(3) 8_455 . ?
O4 Tb2 C24 25.0(2) 8_455 8_455 ?
O4 Tb2 C32 82.4(2) 8_455 6_566 ?
O4 Tb2 Cl1 85.82(19) 8_455 . ?
O4 Tb2 N4 161.2(3) 8_455 . ?
O4 Tb2 O3 51.08(18) 8_455 8_455 ?
O4 Tb2 O11 79.4(2) 8_455 6_566 ?
O4 Tb2 O12 82.1(2) 8_455 6_566 ?
O4 Tb2 O16 148.6(4) 8_455 . ?
O4 Tb2 O17 149.2(4) 8_455 . ?
O10 Tb2 C24 104.0(2) . 8_455 ?
O10 Tb2 C32 148.6(3) . 6_566 ?
O10 Tb2 Cl1 82.3(2) . . ?
O10 Tb2 N4 69.8(4) . . ?
O10 Tb2 O2 82.4(3) . . ?
O10 Tb2 O3 77.8(2) . 8_455 ?
O10 Tb2 O4 128.9(2) . 8_455 ?
O10 Tb2 O11 141.4(3) . 6_566 ?
O10 Tb2 O12 141.7(3) . 6_566 ?
O10 Tb2 O16 72.2(4) . . ?
O10 Tb2 O17 76.6(4) . . ?
O11 Tb2 C24 99.3(3) 6_566 8_455 ?
O11 Tb2 C32 26.8(2) 6_566 6_566 ?
O11 Tb2 Cl1 73.5(2) 6_566 . ?
O11 Tb2 N4 85.5(4) 6_566 . ?
O11 Tb2 O3 122.5(2) 6_566 8_455 ?
O11 Tb2 O16 96.4(4) 6_566 . ?
O11 Tb2 O17 70.3(4) 6_566 . ?
O12 Tb2 C24 106.1(2) 6_566 8_455 ?
O12 Tb2 C32 27.3(2) 6_566 6_566 ?
O12 Tb2 Cl1 127.2(2) 6_566 . ?
O12 Tb2 N4 79.9(4) 6_566 . ?
O12 Tb2 O3 128.5(2) 6_566 8_455 ?
O12 Tb2 O11 53.8(2) 6_566 6_566 ?
O12 Tb2 O16 70.8(4) 6_566 . ?
O12 Tb2 O17 84.2(4) 6_566 . ?
O16 Tb2 C24 157.5(4) . 8_455 ?
O16 Tb2 C32 80.7(4) . 6_566 ?
O16 Tb2 Cl1 123.2(4) . . ?
O16 Tb2 N4 22.9(4) . . ?
O16 Tb2 O3 141.0(4) . 8_455 ?
O17 Tb2 C24 157.5(4) . 8_455 ?
O17 Tb2 C32 73.0(4) . 6_566 ?
O17 Tb2 Cl1 80.7(4) . . ?
O17 Tb2 N4 22.3(4) . . ?
O17 Tb2 O3 147.0(4) . 8_455 ?
O17 Tb2 O16 44.7(5) . . ?
H21A O21 H21B 109.3 . . ?
H22A O22 H22B 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 174.1(11) . . . . ?
C1 C2 C6 C7 -176.1(9) . . . . ?
C2 C1 O1 Tb1 -143.1(8) . . . . ?
C2 C1 O2 Tb2 118.8(8) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C6 C7 C5 3.1(16) . . . . ?
C2 C6 C7 N1 179.7(9) . . . . ?
C3 C2 C6 C7 0.6(15) . . . . ?
C3 C4 C5 C7 3(2) . . . . ?
C4 C5 C7 C6 -5(2) . . . . ?
C4 C5 C7 N1 178.6(12) . . . . ?
C5 C7 N1 C8 50.0(15) . . . . ?
C5 C7 N1 C9 -130.9(12) . . . . ?
C6 C2 C3 C4 -2.6(18) . . . . ?
C6 C7 N1 C8 -126.6(11) . . . . ?
C6 C7 N1 C9 52.5(14) . . . . ?
C8 C11 C12 C10 1.1(17) . . . . ?
C8 C11 C12 C13 -176.3(10) . . . . ?
C9 C10 C12 C11 1.6(16) . . . . ?
C9 C10 C12 C13 178.9(10) . . . . ?
C10 C9 N1 C7 -177.3(10) . . . . ?
C10 C9 N1 C8 1.8(17) . . . . ?
C10 C12 C13 C14 -19.5(14) . . . . ?
C10 C12 C13 C16 160.6(9) . . . . ?
C11 C8 N1 C7 -179.9(11) . . . . ?
C11 C8 N1 C9 1.0(17) . . . . ?
C11 C12 C13 C14 157.7(10) . . . . ?
C11 C12 C13 C16 -22.1(14) . . . . ?
C12 C13 C14 C15 -176.9(9) . . . . ?
C12 C13 C16 C17 177.9(9) . . . . ?
C13 C14 C15 N2 -1.9(14) . . . . ?
C13 C16 C17 N2 -0.1(14) . . . . ?
C14 C13 C16 C17 -2.0(14) . . . . ?
C14 C15 N2 C17 -0.2(13) . . . . ?
C14 C15 N2 C18 177.7(8) . . . . ?
C16 C13 C14 C15 3.0(13) . . . . ?
C16 C17 N2 C15 1.2(14) . . . . ?
C16 C17 N2 C18 -176.7(8) . . . . ?
C18 C19 C22 C23 -0.5(14) . . . . ?
C18 C20 C21 C23 -0.3(12) . . . . ?
C18 C20 C21 C24 178.8(7) . . . . ?
C19 C18 C20 C21 0.5(13) . . . . ?
C19 C18 N2 C15 -58.8(11) . . . . ?
C19 C18 N2 C17 119.2(10) . . . . ?
C19 C22 C23 C21 0.6(14) . . . . ?
C20 C18 C19 C22 -0.1(14) . . . . ?
C20 C18 N2 C15 121.1(9) . . . . ?
C20 C18 N2 C17 -60.9(11) . . . . ?
C20 C21 C23 C22 -0.2(13) . . . . ?
C20 C21 C24 O3 23.6(12) . . . . ?
C20 C21 C24 O4 -153.5(8) . . . . ?
C20 C21 C24 Tb2 -89(3) . . . 8_556 ?
C21 C24 O3 Tb1 57.0(11) . . . 8_556 ?
C21 C24 O3 Tb2 -166.2(7) . . . 8_556 ?
C21 C24 O4 Tb2 164.8(6) . . . 8_556 ?
C23 C21 C24 O3 -157.2(8) . . . . ?
C23 C21 C24 O4 25.7(12) . . . . ?
C23 C21 C24 Tb2 90(3) . . . 8_556 ?
C24 C21 C23 C22 -179.3(8) . . . . ?
C25 C26 O9 Tb1 168.9(8) . . . . ?
C25 C26 O10 Tb2 161.0(10) . . . . ?
C25 C27 C28 C29 0.3(16) . . . . ?
C26 C25 C27 C28 178.5(9) . . . . ?
C26 C25 C31 C30 -178.5(8) . . . . ?
C27 C25 C26 O9 -166.2(9) . . . . ?
C27 C25 C26 O10 13.7(14) . . . . ?
C27 C25 C31 C30 0.5(14) . . . . ?
C27 C28 C29 C30 -0.1(16) . . . . ?
C28 C29 C30 C31 0.0(15) . . . . ?
C28 C29 C30 C32 -180.0(9) . . . . ?
C29 C30 C31 C25 -0.3(14) . . . . ?
C29 C30 C32 O11 179.4(10) . . . . ?
C29 C30 C32 O12 1.9(15) . . . . ?
C29 C30 C32 Tb2 82(4) . . . 6_565 ?
C30 C32 O11 Tb2 -167.0(8) . . . 6_565 ?
C30 C32 O12 Tb2 166.9(8) . . . 6_565 ?
C31 C25 C26 O9 12.8(13) . . . . ?
C31 C25 C26 O10 -167.3(9) . . . . ?
C31 C25 C27 C28 -0.6(15) . . . . ?
C31 C30 C32 O11 -0.6(14) . . . . ?
C31 C30 C32 O12 -178.1(9) . . . . ?
C31 C30 C32 Tb2 -98(3) . . . 6_565 ?
C32 C30 C31 C25 179.7(9) . . . . ?
C33 C34 C35 C36 176.6(10) . . . . ?
C33 C34 C39 C38 -176.7(8) . . . . ?
C34 C33 O5 Tb1 168.5(7) . . . . ?
C34 C33 O6 Tb1 -168.4(7) . . . . ?
C34 C35 C36 C37 -1.0(18) . . . . ?
C35 C34 C39 C38 -0.7(14) . . . . ?
C35 C36 C37 C38 1.3(17) . . . . ?
C36 C37 C38 C39 -1.3(15) . . . . ?
C36 C37 C38 C40 179.2(9) . . . . ?
C37 C38 C39 C34 1.0(13) . . . . ?
C37 C38 C40 O7 9.1(13) . . . . ?
C37 C38 C40 O8 -170.9(9) . . . . ?
C38 C40 O7 Tb1 -179.9(7) . . . 4 ?
C38 C40 O8 Tb1 179.9(7) . . . 4 ?
C39 C34 C35 C36 0.7(16) . . . . ?
C39 C38 C40 O7 -170.5(8) . . . . ?
C39 C38 C40 O8 9.6(12) . . . . ?
C40 C38 C39 C34 -179.4(8) . . . . ?
N1 C8 C11 C12 -2.4(19) . . . . ?
N1 C9 C10 C12 -3.0(17) . . . . ?
N2 C18 C19 C22 179.8(8) . . . . ?
N2 C18 C20 C21 -179.4(7) . . . . ?
O1 C1 C2 C3 12.2(14) . . . . ?
O1 C1 C2 C6 -171.0(9) . . . . ?
O1 C1 O2 Tb2 -60.6(13) . . . . ?
O2 C1 C2 C3 -167.2(10) . . . . ?
O2 C1 C2 C6 9.5(14) . . . . ?
O2 C1 O1 Tb1 36.2(16) . . . . ?
O3 C24 O4 Tb2 -12.3(9) . . . 8_556 ?
O4 C24 O3 Tb1 -125.9(7) . . . 8_556 ?
O4 C24 O3 Tb2 10.9(8) . . . 8_556 ?
O5 C33 C34 C35 -160.2(9) . . . . ?
O5 C33 C34 C39 15.8(13) . . . . ?
O5 C33 O6 Tb1 9.1(9) . . . . ?
O6 C33 C34 C35 17.3(14) . . . . ?
O6 C33 C34 C39 -166.7(9) . . . . ?
O6 C33 O5 Tb1 -9.0(9) . . . . ?
O7 C40 O8 Tb1 -0.1(9) . . . 4 ?
O8 C40 O7 Tb1 0.1(9) . . . 4 ?
O9 C26 O10 Tb2 -19(2) . . . . ?
O10 C26 O9 Tb1 -10.9(17) . . . . ?
O11 C32 O12 Tb2 -10.7(10) . . . 6_565 ?
O12 C32 O11 Tb2 10.6(9) . . . 6_565 ?
O13 N3 O14 Tb1 5.0(9) . . . . ?
O14 N3 O13 Tb1 -5.6(9) . . . . ?
O15 N3 O13 Tb1 169.6(10) . . . . ?
O15 N3 O14 Tb1 -170.1(11) . . . . ?
O16 N4 O17 Tb2 -18(2) . . . . ?
O17 N4 O16 Tb2 16(2) . . . . ?
O18 N4 O16 Tb2 -173.5(19) . . . . ?
O18 N4 O17 Tb2 171.7(16) . . . . ?
Tb1 C33 C34 C35 -72(4) . . . . ?
Tb1 C33 C34 C39 104(4) . . . . ?
Tb2 C24 O3 Tb1 -136.8(7) 8_556 . . 8_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
