# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2240068'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H79 Eu2 N9 O20'
_chemical_formula_weight         1850.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   21.0625(4)
_cell_length_b                   11.03858(13)
_cell_length_c                   34.7488(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.5112(13)
_cell_angle_gamma                90
_cell_volume                     7990.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6059
_cell_measurement_theta_min      4.5120
_cell_measurement_theta_max      72.9910

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             3752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    11.781
_shelx_estimated_absorpt_T_min   0.157
_shelx_estimated_absorpt_T_max   0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_T_max  0.107
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14840
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.207
_diffrn_reflns_theta_max         72.982
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7996
_reflns_number_gt                6293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.3913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7714
_refine_ls_number_parameters     534
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.52206(2) 1.06525(2) 0.73020(2) 0.02998(8) Uani 1 1 d . . . . .
O3 O 0.49816(18) 0.8873(3) 0.69199(8) 0.0449(8) Uani 1 1 d . . . . .
N5 N 0.4235(2) 0.4221(4) 0.54089(11) 0.0487(10) Uani 1 1 d . . . . .
O1 O 0.42936(17) 1.1424(3) 0.69503(9) 0.0472(8) Uani 1 1 d . . . . .
C25 C 0.4098(2) 0.4238(4) 0.47132(11) 0.0321(9) Uani 1 1 d . . . . .
H25 H 0.4046 0.3814 0.4479 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3395(3) 0.9388(4) 0.59987(15) 0.0542(14) Uani 1 1 d . . . . .
H6 H 0.3464 0.8558 0.5983 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3682(3) 1.0025(5) 0.63237(15) 0.0548(14) Uani 1 1 d . . . . .
H7 H 0.3945 0.9618 0.6521 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4254(2) 0.5459(4) 0.54125(12) 0.0383(10) Uani 1 1 d . . . . .
O8 O 0.5672(2) 0.8940(3) 0.76540(11) 0.0632(11) Uani 1 1 d . . . . .
H8A H 0.5445 0.8233 0.7588 0.095 Uiso 1 1 d R U . . .
H8B H 0.5646 0.8985 0.7917 0.095 Uiso 1 1 d R U . . .
C20 C 0.4214(3) 0.5529(4) 0.61286(13) 0.0464(12) Uani 1 1 d . . . . .
H20 H 0.4001 0.4789 0.6107 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4830(2) 0.7746(4) 0.61951(12) 0.0413(10) Uani 1 1 d . . . . .
H17 H 0.5030 0.8498 0.6215 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2727(2) 0.8084(4) 0.53365(13) 0.0416(10) Uani 1 1 d . . . . .
H10 H 0.2875 0.7656 0.5563 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2734(2) 0.9307(4) 0.53370(13) 0.0418(10) Uani 1 1 d . . . . .
C24 C 0.4111(2) 0.5458(4) 0.47130(12) 0.0372(10) Uani 1 1 d . . . . .
C2 C 0.3583(2) 1.1245(4) 0.63570(14) 0.0450(11) Uani 1 1 d . . . . .
C16 C 0.4686(2) 0.7169(4) 0.65279(11) 0.0342(9) Uani 1 1 d . . . . .
C28 C 0.4080(2) 0.6104(4) 0.43337(12) 0.0379(10) Uani 1 1 d . . . . .
C5 C 0.3007(2) 0.9971(4) 0.56967(13) 0.0421(11) Uani 1 1 d . . . . .
C15 C 0.4869(2) 0.7758(4) 0.69175(11) 0.0337(9) Uani 1 1 d . . . . .
C26 C 0.4160(2) 0.3633(4) 0.50553(13) 0.0384(10) Uani 1 1 d . . . . .
C18 C 0.4673(3) 0.7199(4) 0.58340(12) 0.0432(11) Uani 1 1 d . . . . .
H18 H 0.4775 0.7586 0.5614 0.052 Uiso 1 1 calc R U . . .
O7 O 0.4364(2) 0.9777(3) 0.76078(13) 0.0642(12) Uani 1 1 d . . . . .
H7A H 0.4138 1.0320 0.7674 0.096 Uiso 1 1 calc R U . . .
O9 O 0.63114(18) 1.1060(3) 0.76217(12) 0.0591(10) Uani 1 1 d . . . . .
C4 C 0.2908(3) 1.1201(5) 0.57342(16) 0.0659(18) Uani 1 1 d . . . . .
H4 H 0.2643 1.1615 0.5540 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4164(3) 0.2288(4) 0.50452(16) 0.0501(12) Uani 1 1 d . . . . .
C21 C 0.4375(3) 0.6062(4) 0.64920(12) 0.0420(11) Uani 1 1 d . . . . .
H21 H 0.4273 0.5673 0.6712 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4213(3) 0.5473(4) 0.40087(13) 0.0482(12) Uani 1 1 d . . . . .
H30A H 0.4268 0.4637 0.4021 0.058 Uiso 1 1 calc R U . . .
O2 O 0.3712(3) 1.3018(4) 0.67334(14) 0.105(2) Uani 1 1 d . . . . .
C23 C 0.4182(2) 0.6096(4) 0.50637(12) 0.0386(10) Uani 1 1 d . . . . .
H23 H 0.4181 0.6939 0.5064 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2500 0.9934(6) 0.5000 0.0466(16) Uani 1 2 d S T P . .
H9 H 0.2500 1.0776 0.5000 0.056 Uiso 1 2 calc R U P . .
C19 C 0.4368(2) 0.6089(4) 0.57971(12) 0.0361(10) Uani 1 1 d . . . . .
C11 C 0.2500 0.7481(6) 0.5000 0.0489(17) Uani 1 2 d S T P . .
C29 C 0.3947(3) 0.7325(4) 0.42913(14) 0.0592(16) Uani 1 1 d . . . . .
H29A H 0.3822 0.7753 0.4498 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3889(3) 1.1956(4) 0.67076(15) 0.0525(13) Uani 1 1 d . . . . .
N3 N 0.7110(3) 1.2073(6) 0.79920(18) 0.0876(19) Uani 1 1 d . . . . .
C35 C 0.4418(3) 0.1604(5) 0.5364(2) 0.0730(18) Uani 1 1 d . . . . .
H35 H 0.4590 0.1975 0.5597 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2500 0.6133(7) 0.5000 0.065(2) Uani 1 2 d S TU P . .
C3 C 0.3201(3) 1.1823(5) 0.60588(16) 0.0712(19) Uani 1 1 d . . . . .
H3 H 0.3136 1.2654 0.6075 0.085 Uiso 1 1 calc R U . . .
N2 N 0.4169(4) -0.0251(6) 0.5005(3) 0.101(2) Uani 1 1 d . U . . .
C40 C 0.6584(3) 1.2005(6) 0.77483(19) 0.0679(16) Uani 1 1 d . . . . .
H40 H 0.6393 1.2733 0.7660 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3922(3) 0.1652(5) 0.4713(2) 0.0712(18) Uani 1 1 d . . . . .
H32 H 0.3757 0.2073 0.4489 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2533(4) 0.5492(6) 0.5340(3) 0.100(3) Uani 1 1 d . U . . .
H13 H 0.2570 0.5903 0.5575 0.120 Uiso 1 1 calc R U . . .
C34 C 0.4412(4) 0.0315(7) 0.5330(3) 0.095(2) Uani 1 1 d . U . . .
H34 H 0.4586 -0.0146 0.5544 0.114 Uiso 1 1 calc R U . . .
C33 C 0.3922(4) 0.0420(7) 0.4709(3) 0.093(2) Uani 1 1 d . U . . .
H33 H 0.3736 0.0030 0.4483 0.112 Uiso 1 1 calc R U . . .
C41 C 0.7414(5) 1.1016(9) 0.8172(4) 0.183(7) Uani 1 1 d . . . . .
H41A H 0.7122 1.0344 0.8133 0.274 Uiso 1 1 calc R U . . .
H41B H 0.7531 1.1159 0.8446 0.274 Uiso 1 1 calc R U . . .
H41C H 0.7791 1.0835 0.8059 0.274 Uiso 1 1 calc R U . . .
C42 C 0.7404(5) 1.3236(9) 0.8108(3) 0.146(5) Uani 1 1 d . . . . .
H42A H 0.7146 1.3877 0.7980 0.219 Uiso 1 1 calc R U . . .
H42B H 0.7826 1.3269 0.8036 0.219 Uiso 1 1 calc R U . . .
H42C H 0.7433 1.3329 0.8385 0.219 Uiso 1 1 calc R U . . .
N1 N 0.2500 0.3649(12) 0.5000 0.127(4) Uani 1 2 d S TU P . .
N4 N 0.6775(5) 0.7700(10) 0.6882(4) 0.166(4) Uani 1 1 d D U . . .
C44 C 0.6973(8) 0.8910(10) 0.6967(5) 0.241(8) Uani 1 1 d D U . . .
H44A H 0.7399 0.8911 0.7111 0.361 Uiso 1 1 calc R U . . .
H44B H 0.6683 0.9289 0.7119 0.361 Uiso 1 1 calc R U . . .
H44C H 0.6972 0.9350 0.6729 0.361 Uiso 1 1 calc R U . . .
C14 C 0.2509(5) 0.4190(8) 0.5336(3) 0.120(3) Uani 1 1 d . U . . .
H14 H 0.2501 0.3750 0.5563 0.144 Uiso 1 1 calc R U . . .
O10 O 0.6558(6) 0.5987(9) 0.7145(4) 0.235(5) Uani 1 1 d . U . . .
C43 C 0.6647(8) 0.7017(14) 0.7154(6) 0.206(7) Uani 1 1 d . U . . .
H43A H 0.6622 0.7395 0.7390 0.247 Uiso 1 1 calc R U . . .
C45 C 0.6818(10) 0.7174(18) 0.6514(4) 0.317(11) Uani 1 1 d D U . . .
H45A H 0.7234 0.6815 0.6519 0.349 Uiso 1 1 calc R U . . .
H45B H 0.6755 0.7789 0.6317 0.349 Uiso 1 1 calc R U . . .
H45C H 0.6494 0.6561 0.6458 0.349 Uiso 1 1 calc R U . . .
C37 C 0.4172(2) 0.7305(4) 0.36346(12) 0.0395(10) Uani 1 1 d . . . . .
C38 C 0.3996(3) 0.7923(4) 0.39494(14) 0.0596(15) Uani 1 1 d . . . . .
H38A H 0.3911 0.8749 0.3930 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4264(3) 0.6085(4) 0.36649(13) 0.0480(12) Uani 1 1 d . . . . .
H39A H 0.4363 0.5654 0.3452 0.058 Uiso 1 1 calc R U . . .
O6 O 0.44254(17) 0.7409(3) 0.29866(8) 0.0458(8) Uani 1 1 d . . . . .
C36 C 0.4285(2) 0.7969(4) 0.32775(12) 0.0411(10) Uani 1 1 d . . . . .
O4 O 0.49053(17) 0.7125(3) 0.72216(8) 0.0419(7) Uani 1 1 d . . . . .
O5 O 0.4264(2) 0.9122(3) 0.32752(10) 0.0549(10) Uani 1 1 d . . . . .
H7B H 0.435(4) 0.915(7) 0.773(2) 0.12(3) Uiso 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
Eu1 O1 2.308(3) . ?
Eu1 O4 2.363(3) 4_556 ?
Eu1 O8 2.373(3) . ?
Eu1 O3 2.382(3) . ?
Eu1 O7 2.426(4) . ?
Eu1 O5 2.431(3) 5_676 ?
Eu1 O9 2.441(4) . ?
Eu1 O6 2.522(3) 5_676 ?
Eu1 C36 2.842(4) 5_676 ?
O3 C15 1.254(5) . ?
N5 C22 1.368(6) . ?
N5 C26 1.377(6) . ?
O1 C1 1.253(6) . ?
C25 C24 1.347(6) . ?
C25 C26 1.353(6) . ?
C25 H25 0.9300 . ?
C6 C5 1.389(6) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C2 1.370(7) . ?
C7 H7 0.9300 . ?
C22 C23 1.390(6) . ?
C22 C19 1.494(6) . ?
O8 H8A 0.9264 . ?
O8 H8B 0.9257 . ?
C20 C19 1.388(6) . ?
C20 C21 1.389(6) . ?
C20 H20 0.9300 . ?
C17 C18 1.387(6) . ?
C17 C16 1.392(6) . ?
C17 H17 0.9300 . ?
C10 C8 1.350(6) . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C8 C9 1.386(5) . ?
C8 C5 1.489(6) . ?
C24 C23 1.397(6) . ?
C24 C28 1.491(6) . ?
C2 C3 1.372(7) . ?
C2 C1 1.510(6) . ?
C16 C21 1.383(6) . ?
C16 C15 1.499(5) . ?
C28 C29 1.381(7) . ?
C28 C30 1.390(6) . ?
C5 C4 1.383(7) . ?
C15 O4 1.260(5) . ?
C26 C31 1.485(7) . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
O7 H7A 0.8200 . ?
O7 H7B 0.82(8) . ?
O9 C40 1.241(7) . ?
C4 C3 1.385(7) . ?
C4 H4 0.9300 . ?
C31 C35 1.383(8) . ?
C31 C32 1.383(8) . ?
C21 H21 0.9300 . ?
C30 C39 1.391(6) . ?
C30 H30A 0.9300 . ?
O2 C1 1.237(6) . ?
C23 H23 0.9300 . ?
C9 C8 1.386(5) 2_556 ?
C9 H9 0.9300 . ?
C11 C10 1.369(5) 2_556 ?
C11 C12 1.488(10) . ?
C29 C38 1.376(6) . ?
C29 H29A 0.9300 . ?
N3 C40 1.293(8) . ?
N3 C41 1.430(11) . ?
N3 C42 1.456(10) . ?
C35 C34 1.427(10) . ?
C35 H35 0.9300 . ?
C12 C13 1.369(9) 2_556 ?
C12 C13 1.369(9) . ?
C3 H3 0.9300 . ?
N2 C33 1.310(11) . ?
N2 C34 1.326(11) . ?
C40 H40 0.9300 . ?
C32 C33 1.360(9) . ?
C32 H32 0.9300 . ?
C13 C14 1.438(10) . ?
C13 H13 0.9300 . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 C14 1.308(12) 2_556 ?
N1 C14 1.308(12) . ?
N4 C43 1.269(17) . ?
N4 C44 1.418(8) . ?
N4 C45 1.419(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C14 H14 0.9300 . ?
O10 C43 1.151(15) . ?
C43 H43A 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C37 C39 1.362(7) . ?
C37 C38 1.385(6) . ?
C37 C36 1.491(6) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
O6 C36 1.257(5) . ?
O6 Eu1 2.522(3) 5_676 ?
C36 O5 1.273(6) . ?
C36 Eu1 2.842(4) 5_676 ?
O4 Eu1 2.363(3) 4_546 ?
O5 Eu1 2.431(3) 5_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O4 86.75(11) . 4_556 ?
O1 Eu1 O8 144.10(13) . . ?
O4 Eu1 O8 105.37(13) 4_556 . ?
O1 Eu1 O3 85.22(12) . . ?
O4 Eu1 O3 157.11(12) 4_556 . ?
O8 Eu1 O3 70.48(12) . . ?
O1 Eu1 O7 75.72(14) . . ?
O4 Eu1 O7 78.43(13) 4_556 . ?
O8 Eu1 O7 73.96(15) . . ?
O3 Eu1 O7 78.82(13) . . ?
O1 Eu1 O5 88.36(13) . 5_676 ?
O4 Eu1 O5 128.14(11) 4_556 5_676 ?
O8 Eu1 O5 108.26(14) . 5_676 ?
O3 Eu1 O5 73.02(11) . 5_676 ?
O7 Eu1 O5 148.67(15) . 5_676 ?
O1 Eu1 O9 147.00(13) . . ?
O4 Eu1 O9 75.53(13) 4_556 . ?
O8 Eu1 O9 68.53(13) . . ?
O3 Eu1 O9 120.82(13) . . ?
O7 Eu1 O9 125.78(15) . . ?
O5 Eu1 O9 81.46(14) 5_676 . ?
O1 Eu1 O6 75.70(12) . 5_676 ?
O4 Eu1 O6 76.43(10) 4_556 5_676 ?
O8 Eu1 O6 139.60(13) . 5_676 ?
O3 Eu1 O6 121.89(10) . 5_676 ?
O7 Eu1 O6 142.65(12) . 5_676 ?
O5 Eu1 O6 52.44(10) 5_676 5_676 ?
O9 Eu1 O6 73.21(12) . 5_676 ?
O1 Eu1 C36 78.29(13) . 5_676 ?
O4 Eu1 C36 102.64(12) 4_556 5_676 ?
O8 Eu1 C36 129.14(15) . 5_676 ?
O3 Eu1 C36 96.66(12) . 5_676 ?
O7 Eu1 C36 153.89(15) . 5_676 ?
O5 Eu1 C36 26.51(12) 5_676 5_676 ?
O9 Eu1 C36 78.76(14) . 5_676 ?
O6 Eu1 C36 26.24(11) 5_676 5_676 ?
C15 O3 Eu1 146.9(3) . . ?
C22 N5 C26 118.5(4) . . ?
C1 O1 Eu1 165.4(4) . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 120.8(5) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N5 C22 C23 119.9(4) . . ?
N5 C22 C19 118.3(4) . . ?
C23 C22 C19 121.8(4) . . ?
Eu1 O8 H8A 113.0 . . ?
Eu1 O8 H8B 112.9 . . ?
H8A O8 H8B 100.8 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C8 C10 C11 119.3(5) . . ?
C8 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C8 C9 119.7(5) . . ?
C10 C8 C5 119.7(4) . . ?
C9 C8 C5 120.6(4) . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 C28 118.7(4) . . ?
C23 C24 C28 121.0(4) . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 121.8(4) . . ?
C3 C2 C1 120.0(4) . . ?
C21 C16 C17 119.1(4) . . ?
C21 C16 C15 121.3(4) . . ?
C17 C16 C15 119.6(4) . . ?
C29 C28 C30 117.7(4) . . ?
C29 C28 C24 122.9(4) . . ?
C30 C28 C24 119.4(4) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C8 121.1(4) . . ?
C6 C5 C8 121.1(4) . . ?
O3 C15 O4 123.4(4) . . ?
O3 C15 C16 117.0(4) . . ?
O4 C15 C16 119.5(4) . . ?
C25 C26 N5 122.4(4) . . ?
C25 C26 C31 118.2(4) . . ?
N5 C26 C31 119.4(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
Eu1 O7 H7A 109.5 . . ?
Eu1 O7 H7B 131(7) . . ?
H7A O7 H7B 113.4 . . ?
C40 O9 Eu1 132.2(4) . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C35 C31 C32 116.3(5) . . ?
C35 C31 C26 122.0(5) . . ?
C32 C31 C26 121.7(5) . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C39 C30 C28 120.3(4) . . ?
C39 C30 H30A 119.9 . . ?
C28 C30 H30A 119.9 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C8 C9 C8 120.2(6) 2_556 . ?
C8 C9 H9 119.9 2_556 . ?
C8 C9 H9 119.9 . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 C22 120.5(4) . . ?
C20 C19 C22 120.6(4) . . ?
C10 C11 C10 121.7(6) 2_556 . ?
C10 C11 C12 119.1(3) 2_556 . ?
C10 C11 C12 119.1(3) . . ?
C38 C29 C28 121.4(4) . . ?
C38 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
O2 C1 O1 125.3(5) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 117.8(4) . . ?
C40 N3 C41 121.6(7) . . ?
C40 N3 C42 121.3(8) . . ?
C41 N3 C42 117.0(7) . . ?
C31 C35 C34 118.7(7) . . ?
C31 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C13 C12 C13 117.7(10) 2_556 . ?
C13 C12 C11 121.1(5) 2_556 . ?
C13 C12 C11 121.1(5) . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C33 N2 C34 117.4(7) . . ?
O9 C40 N3 126.0(7) . . ?
O9 C40 H40 117.0 . . ?
N3 C40 H40 117.0 . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C12 C13 C14 120.7(9) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
N2 C34 C35 122.6(8) . . ?
N2 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
N2 C33 C32 123.8(9) . . ?
N2 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 N1 C14 125.6(14) 2_556 . ?
C43 N4 C44 119.5(16) . . ?
C43 N4 C45 118.5(14) . . ?
C44 N4 C45 121.2(16) . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C14 C13 117.5(11) . . ?
N1 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
O10 C43 N4 128(2) . . ?
O10 C43 H43A 115.9 . . ?
N4 C43 H43A 115.9 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C37 C38 118.5(4) . . ?
C39 C37 C36 120.8(4) . . ?
C38 C37 C36 120.6(4) . . ?
C29 C38 C37 120.6(5) . . ?
C29 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C37 C39 C30 121.2(4) . . ?
C37 C39 H39A 119.4 . . ?
C30 C39 H39A 119.4 . . ?
C36 O6 Eu1 91.2(3) . 5_676 ?
O6 C36 O5 119.9(4) . . ?
O6 C36 C37 120.9(4) . . ?
O5 C36 C37 119.1(4) . . ?
O6 C36 Eu1 62.5(2) . 5_676 ?
O5 C36 Eu1 58.4(2) . 5_676 ?
C37 C36 Eu1 166.9(3) . 5_676 ?
C15 O4 Eu1 165.9(3) . 4_546 ?
C36 O5 Eu1 95.1(3) . 5_676 ?

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
C5 C6 C7 C2 0.8(10) . . . . ?
C26 N5 C22 C23 1.5(7) . . . . ?
C26 N5 C22 C19 -177.0(4) . . . . ?
C11 C10 C8 C9 1.3(7) . . . . ?
C11 C10 C8 C5 -177.3(4) . . . . ?
C26 C25 C24 C23 -0.6(7) . . . . ?
C26 C25 C24 C28 176.4(4) . . . . ?
C6 C7 C2 C3 -0.9(9) . . . . ?
C6 C7 C2 C1 179.8(6) . . . . ?
C18 C17 C16 C21 -1.3(7) . . . . ?
C18 C17 C16 C15 178.8(4) . . . . ?
C25 C24 C28 C29 165.2(5) . . . . ?
C23 C24 C28 C29 -17.8(8) . . . . ?
C25 C24 C28 C30 -17.3(7) . . . . ?
C23 C24 C28 C30 159.7(5) . . . . ?
C7 C6 C5 C4 -1.1(9) . . . . ?
C7 C6 C5 C8 175.9(5) . . . . ?
C10 C8 C5 C4 -166.9(6) . . . . ?
C9 C8 C5 C4 14.6(8) . . . . ?
C10 C8 C5 C6 16.2(8) . . . . ?
C9 C8 C5 C6 -162.3(5) . . . . ?
Eu1 O3 C15 O4 -5.9(9) . . . . ?
Eu1 O3 C15 C16 174.4(4) . . . . ?
C21 C16 C15 O3 -160.8(5) . . . . ?
C17 C16 C15 O3 19.1(7) . . . . ?
C21 C16 C15 O4 19.6(7) . . . . ?
C17 C16 C15 O4 -160.6(4) . . . . ?
C24 C25 C26 N5 0.2(7) . . . . ?
C24 C25 C26 C31 -178.1(5) . . . . ?
C22 N5 C26 C25 -0.7(7) . . . . ?
C22 N5 C26 C31 177.6(5) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C6 C5 C4 C3 1.4(10) . . . . ?
C8 C5 C4 C3 -175.6(6) . . . . ?
C25 C26 C31 C35 159.4(5) . . . . ?
N5 C26 C31 C35 -18.9(8) . . . . ?
C25 C26 C31 C32 -19.5(8) . . . . ?
N5 C26 C31 C32 162.1(5) . . . . ?
C17 C16 C21 C20 0.6(8) . . . . ?
C15 C16 C21 C20 -179.5(5) . . . . ?
C19 C20 C21 C16 0.7(8) . . . . ?
C29 C28 C30 C39 5.5(8) . . . . ?
C24 C28 C30 C39 -172.2(5) . . . . ?
N5 C22 C23 C24 -1.9(7) . . . . ?
C19 C22 C23 C24 176.6(4) . . . . ?
C25 C24 C23 C22 1.4(7) . . . . ?
C28 C24 C23 C22 -175.5(4) . . . . ?
C10 C8 C9 C8 -0.6(4) . . . 2_556 ?
C5 C8 C9 C8 177.9(5) . . . 2_556 ?
C17 C18 C19 C20 0.6(8) . . . . ?
C17 C18 C19 C22 -174.6(5) . . . . ?
C21 C20 C19 C18 -1.3(8) . . . . ?
C21 C20 C19 C22 173.9(5) . . . . ?
N5 C22 C19 C18 150.4(5) . . . . ?
C23 C22 C19 C18 -28.1(7) . . . . ?
N5 C22 C19 C20 -24.7(7) . . . . ?
C23 C22 C19 C20 156.8(5) . . . . ?
C8 C10 C11 C10 -0.6(4) . . . 2_556 ?
C8 C10 C11 C12 179.4(4) . . . . ?
C30 C28 C29 C38 -5.3(9) . . . . ?
C24 C28 C29 C38 172.3(6) . . . . ?
Eu1 O1 C1 O2 -88.0(15) . . . . ?
Eu1 O1 C1 C2 92.8(13) . . . . ?
C7 C2 C1 O2 -171.7(6) . . . . ?
C3 C2 C1 O2 9.1(9) . . . . ?
C7 C2 C1 O1 7.6(9) . . . . ?
C3 C2 C1 O1 -171.7(6) . . . . ?
C32 C31 C35 C34 -0.1(9) . . . . ?
C26 C31 C35 C34 -179.1(6) . . . . ?
C10 C11 C12 C13 20.0(5) 2_556 . . 2_556 ?
C10 C11 C12 C13 -160.0(5) . . . 2_556 ?
C10 C11 C12 C13 -160.0(5) 2_556 . . . ?
C10 C11 C12 C13 20.0(5) . . . . ?
C7 C2 C3 C4 1.2(10) . . . . ?
C1 C2 C3 C4 -179.5(6) . . . . ?
C5 C4 C3 C2 -1.6(11) . . . . ?
Eu1 O9 C40 N3 162.4(5) . . . . ?
C41 N3 C40 O9 -5.5(13) . . . . ?
C42 N3 C40 O9 177.3(7) . . . . ?
C35 C31 C32 C33 1.7(9) . . . . ?
C26 C31 C32 C33 -179.3(6) . . . . ?
C13 C12 C13 C14 -2.2(6) 2_556 . . . ?
C11 C12 C13 C14 177.8(6) . . . . ?
C33 N2 C34 C35 -0.6(12) . . . . ?
C31 C35 C34 N2 -0.4(11) . . . . ?
C34 N2 C33 C32 2.4(13) . . . . ?
C31 C32 C33 N2 -3.0(12) . . . . ?
C14 N1 C14 C13 -2.2(6) 2_556 . . . ?
C12 C13 C14 N1 4.5(12) . . . . ?
C44 N4 C43 O10 -170(2) . . . . ?
C45 N4 C43 O10 0(3) . . . . ?
C28 C29 C38 C37 1.0(10) . . . . ?
C39 C37 C38 C29 3.1(9) . . . . ?
C36 C37 C38 C29 -174.2(6) . . . . ?
C38 C37 C39 C30 -2.9(9) . . . . ?
C36 C37 C39 C30 174.4(5) . . . . ?
C28 C30 C39 C37 -1.5(9) . . . . ?
Eu1 O6 C36 O5 11.7(5) 5_676 . . . ?
Eu1 O6 C36 C37 -165.5(4) 5_676 . . . ?
C39 C37 C36 O6 4.9(8) . . . . ?
C38 C37 C36 O6 -177.8(5) . . . . ?
C39 C37 C36 O5 -172.3(5) . . . . ?
C38 C37 C36 O5 5.0(8) . . . . ?
C39 C37 C36 Eu1 -96.7(14) . . . 5_676 ?
C38 C37 C36 Eu1 80.6(16) . . . 5_676 ?
O3 C15 O4 Eu1 151.0(10) . . . 4_546 ?
C16 C15 O4 Eu1 -29.3(15) . . . 4_546 ?
O6 C36 O5 Eu1 -12.1(5) . . . 5_676 ?
C37 C36 O5 Eu1 165.1(4) . . . 5_676 ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.079



#===END

