#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:24:05 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248892.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248892
loop_
_publ_author_name
'Rakhmanova, Mariana'
'Sukhikh, Taisiya'
'Kovalenko, Ekaterina'
_publ_section_title
;
 Highly tunable emission properties of solid-state supramolecular
 compounds based on Eu mixed-lanthanide complexes and cucurbit[6]uril
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              3954
_journal_page_last               3963
_journal_paper_doi               10.1039/D4CE00375F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H56 Eu N26 Nd O28, 5(N O3), 6(H2 O)'
_chemical_formula_sum            'C36 H68 Eu N31 Nd O49'
_chemical_formula_weight         2015.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5893(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4113(6)
_cell_length_b                   13.6182(7)
_cell_length_c                   18.0470(9)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.78
_cell_volume                     3411.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46565
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_min         1.613
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8380.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.779
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0408
_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)+(0.0625P)²+9.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7813
_reflns_number_total             8741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00375f2.cif
_cod_data_source_block           km784-1
_cod_depositor_comments
'Adding full bibliography for 7248890--7248896.cif.'
_cod_database_code               7248892
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.855
_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 O(H,H) groups, All O(H,H,H,H) groups
2. Shared sites
{Eu1, Nd1}
3. Restrained distances
 H3WB-H26B_$1
 2.1 with sigma of 0.04
 N4-O41N \\sim N4-O42N \\sim N4-O43N \\sim N5-O51N \\sim N5-O52N \\sim N5-O53N
 with sigma of 0.01
 O41N-O42N \\sim O42N-O43N \\sim O43N-O41N \\sim O51N-O52N \\sim O52N-O53N
\\sim O53N-O51N
 with sigma of 0.01
4. Restrained planarity
 N4, O41N, O42N, O43N
 with sigma of 0.02
 N5, O51N, O52N, O53N
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
N4 \\sim O41N \\sim O42N \\sim O43N \\sim N5 \\sim O51N \\sim O52N \\sim O53N:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
Uanis(Eu1) = Uanis(Nd1)
6. Others
 Fixed Sof: Eu1(0.5) H1MA(0.5) H1MB(0.5) H1MC(0.5) H1MD(0.5) H2MA(0.5)
 H2MB(0.5) H2MC(0.5) H2MD(0.5) H3MA(0.5) H3MB(0.5) H3MC(0.5) H3MD(0.5)
 H4MA(0.5) H4MB(0.5) H4MC(0.5) H4MD(0.5) H5MA(0.5) H5MB(0.5) H5MC(0.5)
 H5MD(0.5) N4(0.25) O41N(0.25) O42N(0.25) O43N(0.25) N5(0.25) O51N(0.25)
 O52N(0.25) O53N(0.25) Nd1(0.5)
7.a Riding coordinates:
 O1M(H1MA,H1MB), O1M(H1MC,H1MD), O2M(H2MA,H2MB), O2M(H2MC,H2MD), O3M(H3MA,
 H3MB), O3M(H3MC,H3MD), O4M(H4MA,H4MB), O4M(H4MC,H4MD), O5M(H5MA,H5MB),
 O5M(H5MC,H5MD)
7.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
7.c Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C33(H33), C34(H34)
7.d Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C25(H25A,H25B), C26(H26A,H26B), C35(H35A,
 H35B), C36(H36A,H36B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.58289(2) 0.46607(2) 0.21985(2) 0.01769(7) Uani 0.5 1 d . . P A 1
O1M O 0.6643(2) 0.3005(2) 0.23221(16) 0.0286(6) Uani 1 1 d . . . . .
H1MA H 0.6345 0.2477 0.2407 0.043 Uiso 0.5 1 d R U P A 1
H1MB H 0.7204 0.2797 0.2298 0.043 Uiso 0.5 1 d R U P A 1
H1MC H 0.6345 0.2477 0.2407 0.043 Uiso 0.5 1 d R U P A 2
H1MD H 0.7204 0.2797 0.2298 0.043 Uiso 0.5 1 d R U P A 2
O2M O 0.5081(2) 0.3892(2) 0.30917(17) 0.0306(6) Uani 1 1 d . . . . .
H2MA H 0.4492 0.3732 0.2851 0.046 Uiso 0.5 1 d R U P A 1
H2MB H 0.5023 0.4324 0.3434 0.046 Uiso 0.5 1 d R U P A 1
H2MC H 0.4492 0.3732 0.2851 0.046 Uiso 0.5 1 d R U P A 2
H2MD H 0.5023 0.4324 0.3434 0.046 Uiso 0.5 1 d R U P A 2
O3M O 0.4148(2) 0.5207(2) 0.18290(17) 0.0299(6) Uani 1 1 d . . . . .
H3MA H 0.3820 0.5469 0.2120 0.045 Uiso 0.5 1 d R U P A 1
H3MB H 0.3745 0.5183 0.1371 0.045 Uiso 0.5 1 d R U P A 1
H3MC H 0.3820 0.5469 0.2120 0.045 Uiso 0.5 1 d R U P A 2
H3MD H 0.3745 0.5183 0.1371 0.045 Uiso 0.5 1 d R U P A 2
O4M O 0.5818(2) 0.6022(2) 0.13105(18) 0.0364(7) Uani 1 1 d . . . . .
H4MA H 0.6019 0.5927 0.0901 0.055 Uiso 0.5 1 d R U P A 1
H4MB H 0.5649 0.6638 0.1285 0.055 Uiso 0.5 1 d R U P A 1
H4MC H 0.6019 0.5927 0.0901 0.055 Uiso 0.5 1 d R U P A 2
H4MD H 0.5649 0.6638 0.1285 0.055 Uiso 0.5 1 d R U P A 2
O5M O 0.74434(19) 0.4950(2) 0.20672(16) 0.0277(5) Uani 1 1 d . . . . .
H5MA H 0.7416 0.5042 0.1582 0.042 Uiso 0.5 1 d R U P A 1
H5MB H 0.7787 0.4420 0.2195 0.042 Uiso 0.5 1 d R U P A 1
H5MC H 0.7416 0.5042 0.1582 0.042 Uiso 0.5 1 d R U P A 2
H5MD H 0.7787 0.4420 0.2195 0.042 Uiso 0.5 1 d R U P A 2
O11 O 0.57701(18) 0.61458(18) 0.28963(14) 0.0223(5) Uani 1 1 d . . . . .
O12 O 0.6575(2) 0.7966(2) 0.60897(16) 0.0320(6) Uani 1 1 d . . . . .
C11 C 0.6036(2) 0.6811(2) 0.33716(19) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.6541(3) 0.7932(3) 0.5409(2) 0.0254(7) Uani 1 1 d . . . . .
C13 C 0.6011(3) 0.8226(3) 0.4087(2) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.5966 0.8882 0.3831 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7051(3) 0.7812(3) 0.4287(2) 0.0235(7) Uani 1 1 d . . . . .
H14 H 0.7520 0.8310 0.4199 0.028 Uiso 1 1 calc R U . . .
N11 N 0.5455(2) 0.7480(2) 0.35714(17) 0.0217(6) Uani 1 1 d . . . . .
N12 N 0.6968(2) 0.6989(2) 0.37722(17) 0.0210(6) Uani 1 1 d . . . . .
N13 N 0.7238(2) 0.7561(3) 0.50987(18) 0.0263(6) Uani 1 1 d . . . . .
N14 N 0.5805(2) 0.8286(2) 0.48234(18) 0.0246(6) Uani 1 1 d . . . . .
C15 C 0.7766(2) 0.6378(3) 0.3712(2) 0.0225(7) Uani 1 1 d . . . . .
H15A H 0.7623 0.6102 0.3186 0.027 Uiso 1 1 calc R U . . .
H15B H 0.8351 0.6790 0.3793 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8164(3) 0.7225(3) 0.5575(2) 0.0274(8) Uani 1 1 d . . . . .
H16A H 0.8682 0.7523 0.5383 0.033 Uiso 1 1 calc R U . . .
H16B H 0.8245 0.7459 0.6108 0.033 Uiso 1 1 calc R U . . .
O21 O 0.70137(19) 0.4425(2) 0.34778(15) 0.0236(5) Uani 1 1 d . . . . .
O22 O 0.8131(2) 0.5865(2) 0.68090(16) 0.0317(6) Uani 1 1 d . . . . .
C21 C 0.7577(2) 0.4674(3) 0.4091(2) 0.0203(7) Uani 1 1 d . . . . .
C22 C 0.8259(3) 0.5586(3) 0.6198(2) 0.0267(7) Uani 1 1 d . . . . .
C23 C 0.8618(2) 0.5636(3) 0.5016(2) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.9265 0.5880 0.4994 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8672(3) 0.4564(3) 0.5304(2) 0.0249(7) Uani 1 1 d . . . . .
H24 H 0.9327 0.4276 0.5364 0.030 Uiso 1 1 calc R U . . .
N21 N 0.7958(2) 0.5586(2) 0.42605(18) 0.0233(6) Uani 1 1 d . . . . .
N22 N 0.7940(2) 0.4063(2) 0.46975(18) 0.0237(6) Uani 1 1 d . . . . .
N23 N 0.8449(2) 0.4643(2) 0.60310(19) 0.0264(7) Uani 1 1 d . . . . .
N24 N 0.8270(2) 0.6169(3) 0.55845(18) 0.0263(6) Uani 1 1 d . . . . .
C25 C 0.7820(3) 0.3007(3) 0.4642(2) 0.0238(7) Uani 1 1 d . . . . .
H25A H 0.7576 0.2823 0.4093 0.029 Uiso 1 1 calc R U . . .
H25B H 0.8456 0.2691 0.4845 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8466(3) 0.3825(3) 0.6546(2) 0.0297(8) Uani 1 1 d . . . . .
H26A H 0.9001 0.3379 0.6523 0.036 Uiso 1 1 calc R U . . .
H26B H 0.8594 0.4074 0.7079 0.036 Uiso 1 1 calc R U . . .
O31 O 0.5873(2) 0.2336(2) 0.40107(15) 0.0257(5) Uani 1 1 d . . . . .
O32 O 0.6882(2) 0.3964(2) 0.72511(16) 0.0303(6) Uani 1 1 d . . . . .
C31 C 0.6269(3) 0.2297(3) 0.4703(2) 0.0222(7) Uani 1 1 d . . . . .
C32 C 0.6905(3) 0.3345(3) 0.6764(2) 0.0239(7) Uani 1 1 d . . . . .
C33 C 0.7453(3) 0.2419(3) 0.5875(2) 0.0246(7) Uani 1 1 d . . . . .
H33 H 0.8028 0.1977 0.6019 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6545(3) 0.1922(3) 0.6008(2) 0.0252(7) Uani 1 1 d . . . . .
H34 H 0.6689 0.1251 0.6234 0.030 Uiso 1 1 calc R U . . .
N31 N 0.7167(2) 0.2633(3) 0.50561(18) 0.0261(6) Uani 1 1 d . . . . .
N32 N 0.5889(2) 0.1890(2) 0.52455(18) 0.0236(6) Uani 1 1 d . . . . .
N33 N 0.6255(2) 0.2593(2) 0.65316(18) 0.0242(6) Uani 1 1 d . . . . .
N34 N 0.7576(2) 0.3275(2) 0.63595(19) 0.0267(6) Uani 1 1 d . . . . .
C35 C 0.5046(3) 0.1266(3) 0.5056(2) 0.0271(7) Uani 1 1 d . . . . .
H35A H 0.4913 0.1069 0.4510 0.032 Uiso 1 1 calc R U . . .
H35B H 0.5190 0.0662 0.5372 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5520(3) 0.2355(3) 0.6908(2) 0.0242(7) Uani 1 1 d . . . . .
H36A H 0.5622 0.2756 0.7380 0.029 Uiso 1 1 calc R U . . .
H36B H 0.5587 0.1656 0.7065 0.029 Uiso 1 1 calc R U . . .
N1 N 0.5235(2) 0.3300(2) 0.08916(18) 0.0245(6) Uani 1 1 d . . . . .
O11N O 0.48075(18) 0.3316(2) 0.14168(16) 0.0261(5) Uani 1 1 d . . . . .
O12N O 0.5818(2) 0.3997(2) 0.08820(16) 0.0283(6) Uani 1 1 d . . . . .
O13N O 0.5118(2) 0.2629(2) 0.04179(18) 0.0363(7) Uani 1 1 d . . . . .
N2 N 0.7254(2) 0.5320(2) 0.00676(19) 0.0230(6) Uani 1 1 d . . . . .
O21N O 0.7873(2) 0.5279(2) 0.07039(17) 0.0319(6) Uani 1 1 d . . . . .
O22N O 0.6459(2) 0.5719(2) 0.00093(17) 0.0333(6) Uani 1 1 d . . . . .
O23N O 0.7444(3) 0.4979(3) -0.05150(18) 0.0432(8) Uani 1 1 d . . . . .
N3 N 0.9242(2) 0.3709(2) 0.33050(18) 0.0247(6) Uani 1 1 d . . . . .
O31N O 0.8680(2) 0.3442(2) 0.26728(17) 0.0346(7) Uani 1 1 d . . . . .
O32N O 0.9427(3) 0.4597(2) 0.3433(2) 0.0395(8) Uani 1 1 d . . . . .
O33N O 0.9597(2) 0.3086(2) 0.37996(19) 0.0433(8) Uani 1 1 d . . . . .
N4 N 0.4702(13) 0.5173(10) 0.4660(9) 0.087(4) Uani 0.25 1 d D U P B -1
O41N O 0.5312(18) 0.5208(14) 0.4291(13) 0.076(4) Uani 0.25 1 d D U P B -1
O42N O 0.4716(19) 0.5783(15) 0.5166(12) 0.087(4) Uani 0.25 1 d D U P B -1
O43N O 0.4082(16) 0.4523(17) 0.4517(13) 0.092(4) Uani 0.25 1 d D U P B -1
N5 N 0.4509(12) 0.4907(10) 0.4695(9) 0.085(4) Uani 0.25 1 d D U P C -2
O51N O 0.450(2) 0.4000(11) 0.4721(13) 0.088(4) Uani 0.25 1 d D U P C -2
O52N O 0.484(2) 0.5321(13) 0.4210(14) 0.084(4) Uani 0.25 1 d D U P C -2
O53N O 0.419(2) 0.5387(14) 0.5148(14) 0.090(4) Uani 0.25 1 d D U P C -2
O1W O 0.3293(2) 0.3266(2) 0.26675(17) 0.0336(6) Uani 1 1 d G . . . .
H1WA H 0.2912 0.3719 0.2759 0.050 Uiso 1 1 d G U . . .
H1WB H 0.3335 0.2836 0.3035 0.050 Uiso 1 1 d G U . . .
O2W O 0.5718(2) 0.1381(2) 0.2585(2) 0.0394(7) Uani 1 1 d G . . . .
H2WA H 0.5731 0.1357 0.3072 0.059 Uiso 1 1 d G U . . .
H2WB H 0.5785 0.0772 0.2460 0.059 Uiso 1 1 d G U . . .
O3W O 0.3954(4) 0.0173(3) 0.3316(2) 0.0580(11) Uani 1 1 d G . . . .
H3WA H 0.3653 0.0688 0.3420 0.087 Uiso 1 1 d G U . . .
H3WB H 0.3548 -0.0096 0.2918 0.087 Uiso 1 1 d DG U . . .
Nd1 Nd 0.58289(2) 0.46607(2) 0.21985(2) 0.01769(7) Uani 0.5 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Nd Nd -0.1943 3.0179 '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'
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
O1M Eu1 H2MA 85.2 . . ?
O1M Eu1 H2MB 93.7 . . ?
O1M Eu1 O11N 65.75(9) . . ?
O1M Eu1 O12N 69.54(9) . . ?
O2M Eu1 O1M 80.39(10) . . ?
O2M Eu1 H2MA 17.0 . . ?
O2M Eu1 H2MB 17.1 . . ?
O2M Eu1 O3M 74.11(10) . . ?
O2M Eu1 O4M 147.44(10) . . ?
O2M Eu1 O5M 138.41(9) . . ?
O2M Eu1 O21 69.06(9) . . ?
O2M Eu1 O11N 76.12(10) . . ?
O2M Eu1 O12N 125.51(10) . . ?
H2MA Eu1 H2MB 28.4 . . ?
O3M Eu1 O1M 134.22(9) . . ?
O3M Eu1 H2MA 60.8 . . ?
O3M Eu1 H2MB 71.1 . . ?
O3M Eu1 O21 132.19(9) . . ?
O3M Eu1 O11N 71.52(9) . . ?
O3M Eu1 O12N 95.53(9) . . ?
O4M Eu1 O1M 130.98(10) . . ?
O4M Eu1 H2MA 136.8 . . ?
O4M Eu1 H2MB 135.3 . . ?
O4M Eu1 O3M 76.10(11) . . ?
O4M Eu1 O21 125.86(10) . . ?
O4M Eu1 O11N 106.42(10) . . ?
O4M Eu1 O12N 70.09(10) . . ?
O5M Eu1 O1M 73.73(10) . . ?
O5M Eu1 H2MA 153.4 . . ?
O5M Eu1 H2MB 135.4 . . ?
O5M Eu1 O3M 145.68(10) . . ?
O5M Eu1 O4M 69.62(10) . . ?
O5M Eu1 O21 71.14(9) . . ?
O5M Eu1 O11N 119.45(9) . . ?
O5M Eu1 O12N 74.46(9) . . ?
O11 Eu1 O1M 142.09(9) . . ?
O11 Eu1 O2M 85.97(10) . . ?
O11 Eu1 H2MA 92.0 . . ?
O11 Eu1 H2MB 69.0 . . ?
O11 Eu1 O3M 73.42(9) . . ?
O11 Eu1 O4M 73.14(10) . . ?
O11 Eu1 O5M 94.83(10) . . ?
O11 Eu1 O21 74.61(9) . . ?
O11 Eu1 O11N 143.80(9) . . ?
O11 Eu1 O12N 143.17(9) . . ?
O21 Eu1 O1M 67.48(9) . . ?
O21 Eu1 H2MA 86.0 . . ?
O21 Eu1 H2MB 64.6 . . ?
O21 Eu1 O11N 125.01(9) . . ?
O21 Eu1 O12N 130.59(9) . . ?
O11N Eu1 H2MA 63.1 . . ?
O11N Eu1 H2MB 91.2 . . ?
O11N Eu1 O12N 50.48(9) . . ?
O12N Eu1 H2MA 113.5 . . ?
O12N Eu1 H2MB 141.6 . . ?
Eu1 O1M H1MA 120.9 . . ?
Eu1 O1M H1MB 134.6 . . ?
H1MA O1M H1MB 104.4 . . ?
H1MC O1M H1MD 104.4 . . ?
Nd1 O1M H1MC 120.9 . . ?
Nd1 O1M H1MD 134.6 . . ?
Eu1 O2M H2MA 109.1 . . ?
Eu1 O2M H2MB 109.0 . . ?
H2MA O2M H2MB 104.8 . . ?
H2MC O2M H2MD 104.8 . . ?
Nd1 O2M H2MC 109.1 . . ?
Nd1 O2M H2MD 109.0 . . ?
Eu1 O3M H3MA 128.1 . . ?
Eu1 O3M H3MB 127.1 . . ?
H3MA O3M H3MB 104.8 . . ?
H3MC O3M H3MD 104.8 . . ?
Nd1 O3M H3MC 128.1 . . ?
Nd1 O3M H3MD 127.1 . . ?
Eu1 O4M H4MA 119.8 . . ?
Eu1 O4M H4MB 135.8 . . ?
H4MA O4M H4MB 104.4 . . ?
H4MC O4M H4MD 104.4 . . ?
Nd1 O4M H4MC 119.8 . . ?
Nd1 O4M H4MD 135.8 . . ?
Eu1 O5M H5MA 109.4 . . ?
Eu1 O5M H5MB 109.3 . . ?
H5MA O5M H5MB 104.6 . . ?
H5MC O5M H5MD 104.6 . . ?
Nd1 O5M H5MC 109.4 . . ?
Nd1 O5M H5MD 109.3 . . ?
C11 O11 Eu1 159.3(2) . . ?
C11 O11 Nd1 159.3(2) . . ?
O11 C11 N11 125.6(3) . . ?
O11 C11 N12 125.1(3) . . ?
N11 C11 N12 109.3(3) . . ?
O12 C12 N13 126.2(4) . . ?
O12 C12 N14 125.4(4) . . ?
N14 C12 N13 108.4(3) . . ?
C14 C13 H13 111.8 . . ?
N11 C13 H13 111.8 . . ?
N11 C13 C14 103.0(3) . . ?
N14 C13 H13 111.8 . . ?
N14 C13 C14 103.4(3) . . ?
N14 C13 N11 114.4(3) . . ?
C13 C14 H14 111.6 . . ?
N12 C14 C13 103.0(3) . . ?
N12 C14 H14 111.6 . . ?
N12 C14 N13 115.3(3) . . ?
N13 C14 C13 103.0(3) . . ?
N13 C14 H14 111.6 . . ?
C11 N11 C13 111.5(3) . . ?
C11 N11 C36 120.9(3) . 3_666 ?
C36 N11 C13 123.2(3) 3_666 . ?
C11 N12 C14 112.3(3) . . ?
C11 N12 C15 123.2(3) . . ?
C14 N12 C15 124.4(3) . . ?
C12 N13 C14 111.5(3) . . ?
C12 N13 C16 122.1(3) . . ?
C16 N13 C14 124.1(3) . . ?
C12 N14 C13 112.6(3) . . ?
C12 N14 C35 123.3(3) . 3_666 ?
C35 N14 C13 124.0(3) 3_666 . ?
N12 C15 H15A 109.0 . . ?
N12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N21 C15 N12 112.9(3) . . ?
N21 C15 H15A 109.0 . . ?
N21 C15 H15B 109.0 . . ?
N13 C16 H16A 108.9 . . ?
N13 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N24 C16 N13 113.4(3) . . ?
N24 C16 H16A 108.9 . . ?
N24 C16 H16B 108.9 . . ?
C21 O21 Eu1 156.6(2) . . ?
C21 O21 Nd1 156.6(2) . . ?
O21 C21 N21 125.7(3) . . ?
O21 C21 N22 124.9(3) . . ?
N21 C21 N22 109.4(3) . . ?
O22 C22 N23 125.4(4) . . ?
O22 C22 N24 125.9(4) . . ?
N23 C22 N24 108.7(3) . . ?
C24 C23 H23 111.4 . . ?
N21 C23 H23 111.4 . . ?
N21 C23 C24 103.6(3) . . ?
N21 C23 N24 115.3(3) . . ?
N24 C23 H23 111.4 . . ?
N24 C23 C24 103.4(3) . . ?
C23 C24 H24 111.5 . . ?
N22 C24 C23 103.1(3) . . ?
N22 C24 H24 111.5 . . ?
N23 C24 C23 103.4(3) . . ?
N23 C24 H24 111.5 . . ?
N23 C24 N22 115.0(3) . . ?
C21 N21 C15 122.6(3) . . ?
C21 N21 C23 112.4(3) . . ?
C23 N21 C15 124.8(3) . . ?
C21 N22 C24 111.1(3) . . ?
C21 N22 C25 122.5(3) . . ?
C25 N22 C24 124.1(3) . . ?
C22 N23 C24 112.4(3) . . ?
C22 N23 C26 123.6(3) . . ?
C24 N23 C26 123.9(3) . . ?
C16 N24 C23 123.0(3) . . ?
C22 N24 C16 124.3(3) . . ?
C22 N24 C23 111.3(3) . . ?
N22 C25 H25A 108.9 . . ?
N22 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N31 C25 N22 113.4(3) . . ?
N31 C25 H25A 108.9 . . ?
N31 C25 H25B 108.9 . . ?
N23 C26 H26A 109.0 . . ?
N23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N34 C26 N23 112.9(3) . . ?
N34 C26 H26A 109.0 . . ?
N34 C26 H26B 109.0 . . ?
O31 C31 N31 125.9(4) . . ?
O31 C31 N32 125.6(3) . . ?
N31 C31 N32 108.5(3) . . ?
O32 C32 N33 125.7(4) . . ?
O32 C32 N34 126.4(4) . . ?
N34 C32 N33 107.9(3) . . ?
C34 C33 H33 111.9 . . ?
N31 C33 H33 111.9 . . ?
N31 C33 C34 103.0(3) . . ?
N34 C33 H33 111.9 . . ?
N34 C33 C34 103.3(3) . . ?
N34 C33 N31 114.2(3) . . ?
C33 C34 H34 111.8 . . ?
N32 C34 C33 103.3(3) . . ?
N32 C34 H34 111.8 . . ?
N32 C34 N33 114.1(3) . . ?
N33 C34 C33 103.2(3) . . ?
N33 C34 H34 111.8 . . ?
C25 N31 C33 123.5(3) . . ?
C31 N31 C25 123.2(3) . . ?
C31 N31 C33 112.5(3) . . ?
C31 N32 C34 112.6(3) . . ?
C31 N32 C35 123.0(3) . . ?
C35 N32 C34 122.4(3) . . ?
C32 N33 C34 112.0(3) . . ?
C32 N33 C36 123.4(3) . . ?
C36 N33 C34 122.8(3) . . ?
C32 N34 C26 123.6(3) . . ?
C32 N34 C33 113.2(3) . . ?
C33 N34 C26 121.1(3) . . ?
N14 C35 N32 114.3(3) 3_666 . ?
N14 C35 H35A 108.7 3_666 . ?
N14 C35 H35B 108.7 3_666 . ?
N32 C35 H35A 108.7 . . ?
N32 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N11 C36 H36A 108.9 3_666 . ?
N11 C36 H36B 108.9 3_666 . ?
N33 C36 N11 113.6(3) . 3_666 ?
N33 C36 H36A 108.9 . . ?
N33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
O11N N1 Eu1 58.81(17) . . ?
O11N N1 O12N 117.1(3) . . ?
O11N N1 Nd1 58.81(17) . . ?
O12N N1 Eu1 59.28(17) . . ?
O12N N1 Nd1 59.28(17) . . ?
O13N N1 Eu1 168.7(2) . . ?
O13N N1 O11N 122.1(3) . . ?
O13N N1 O12N 120.8(3) . . ?
O13N N1 Nd1 168.7(2) . . ?
N1 O11N Eu1 95.9(2) . . ?
N1 O11N Nd1 95.9(2) . . ?
N1 O12N Eu1 95.2(2) . . ?
N1 O12N Nd1 95.2(2) . . ?
O22N N2 O21N 120.6(3) . . ?
O23N N2 O21N 119.6(3) . . ?
O23N N2 O22N 119.8(3) . . ?
O32N N3 O31N 120.0(3) . . ?
O33N N3 O31N 119.6(3) . . ?
O33N N3 O32N 120.4(3) . . ?
O42N N4 O41N 120.0(7) . . ?
O42N N4 O43N 120.4(7) . . ?
O43N N4 O41N 119.6(7) . . ?
O51N N5 O52N 119.3(7) . . ?
O53N N5 O51N 120.0(7) . . ?
O53N N5 O52N 120.7(7) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
O1M Nd1 O11N 65.75(9) . . ?
O1M Nd1 O12N 69.54(9) . . ?
O2M Nd1 O1M 80.39(10) . . ?
O2M Nd1 O3M 74.11(10) . . ?
O2M Nd1 O4M 147.44(10) . . ?
O2M Nd1 O5M 138.41(9) . . ?
O2M Nd1 O21 69.06(9) . . ?
O2M Nd1 O11N 76.12(10) . . ?
O2M Nd1 O12N 125.51(10) . . ?
O3M Nd1 O1M 134.22(9) . . ?
O3M Nd1 O21 132.19(9) . . ?
O3M Nd1 O11N 71.52(9) . . ?
O3M Nd1 O12N 95.53(9) . . ?
O4M Nd1 O1M 130.98(10) . . ?
O4M Nd1 O3M 76.10(11) . . ?
O4M Nd1 O21 125.86(10) . . ?
O4M Nd1 O11N 106.42(10) . . ?
O4M Nd1 O12N 70.09(10) . . ?
O5M Nd1 O1M 73.73(10) . . ?
O5M Nd1 O3M 145.68(10) . . ?
O5M Nd1 O4M 69.62(10) . . ?
O5M Nd1 O21 71.14(9) . . ?
O5M Nd1 O11N 119.45(9) . . ?
O5M Nd1 O12N 74.46(9) . . ?
O11 Nd1 O1M 142.09(9) . . ?
O11 Nd1 O2M 85.97(10) . . ?
O11 Nd1 O3M 73.42(9) . . ?
O11 Nd1 O4M 73.14(10) . . ?
O11 Nd1 O5M 94.83(10) . . ?
O11 Nd1 O21 74.61(9) . . ?
O11 Nd1 O11N 143.80(9) . . ?
O11 Nd1 O12N 143.17(9) . . ?
O21 Nd1 O1M 67.48(9) . . ?
O21 Nd1 O11N 125.01(9) . . ?
O21 Nd1 O12N 130.59(9) . . ?
O11N Nd1 O12N 50.48(9) . . ?
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 O1M 2.523(3) . ?
Eu1 O2M 2.407(3) . ?
Eu1 H2MA 2.8145 . ?
Eu1 H2MB 2.8141 . ?
Eu1 O3M 2.449(3) . ?
Eu1 O4M 2.447(3) . ?
Eu1 O5M 2.433(3) . ?
Eu1 O11 2.396(2) . ?
Eu1 O21 2.496(3) . ?
Eu1 O11N 2.529(3) . ?
Eu1 O12N 2.538(3) . ?
O1M H1MA 0.8713 . ?
O1M H1MB 0.8696 . ?
O1M H1MC 0.8713 . ?
O1M H1MD 0.8696 . ?
O1M Nd1 2.523(3) . ?
O2M H2MA 0.8708 . ?
O2M H2MB 0.8726 . ?
O2M H2MC 0.8708 . ?
O2M H2MD 0.8726 . ?
O2M Nd1 2.407(3) . ?
O3M H3MA 0.8716 . ?
O3M H3MB 0.8740 . ?
O3M H3MC 0.8716 . ?
O3M H3MD 0.8740 . ?
O3M Nd1 2.449(3) . ?
O4M H4MA 0.8733 . ?
O4M H4MB 0.8719 . ?
O4M H4MC 0.8733 . ?
O4M H4MD 0.8719 . ?
O4M Nd1 2.447(3) . ?
O5M H5MA 0.8748 . ?
O5M H5MB 0.8715 . ?
O5M H5MC 0.8748 . ?
O5M H5MD 0.8715 . ?
O5M Nd1 2.433(3) . ?
O11 C11 1.236(4) . ?
O11 Nd1 2.396(2) . ?
O12 C12 1.217(5) . ?
C11 N11 1.350(5) . ?
C11 N12 1.365(4) . ?
C12 N13 1.372(5) . ?
C12 N14 1.367(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.550(5) . ?
C13 N11 1.462(4) . ?
C13 N14 1.440(5) . ?
C14 H14 1.0000 . ?
C14 N12 1.440(4) . ?
C14 N13 1.458(5) . ?
N11 C36 1.456(5) 3_666 ?
N12 C15 1.447(5) . ?
N13 C16 1.454(5) . ?
N14 C35 1.438(5) 3_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N21 1.440(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N24 1.445(5) . ?
O21 C21 1.231(4) . ?
O21 Nd1 2.496(3) . ?
O22 C22 1.226(5) . ?
C21 N21 1.359(5) . ?
C21 N22 1.363(5) . ?
C22 N23 1.363(5) . ?
C22 N24 1.367(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.545(6) . ?
C23 N21 1.439(4) . ?
C23 N24 1.452(5) . ?
C24 H24 1.0000 . ?
C24 N22 1.468(5) . ?
C24 N23 1.437(5) . ?
N22 C25 1.450(5) . ?
N23 C26 1.447(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N31 1.441(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N34 1.445(5) . ?
O31 C31 1.228(4) . ?
O32 C32 1.225(5) . ?
C31 N31 1.359(5) . ?
C31 N32 1.361(5) . ?
C32 N33 1.375(5) . ?
C32 N34 1.361(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.547(5) . ?
C33 N31 1.454(5) . ?
C33 N34 1.439(5) . ?
C34 H34 1.0000 . ?
C34 N32 1.446(5) . ?
C34 N33 1.454(5) . ?
N32 C35 1.446(5) . ?
N33 C36 1.441(5) . ?
C35 N14 1.438(5) 3_666 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N11 1.456(5) 3_666 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N1 O11N 1.262(4) . ?
N1 O12N 1.271(4) . ?
N1 O13N 1.231(4) . ?
N1 Nd1 2.940(3) . ?
O11N Nd1 2.529(3) . ?
O12N Nd1 2.538(3) . ?
N2 O21N 1.252(4) . ?
N2 O22N 1.246(4) . ?
N2 O23N 1.245(4) . ?
N3 O31N 1.262(4) . ?
N3 O32N 1.246(4) . ?
N3 O33N 1.238(4) . ?
N4 O41N 1.239(10) . ?
N4 O42N 1.230(10) . ?
N4 O43N 1.235(10) . ?
N5 O51N 1.237(10) . ?
N5 O52N 1.237(10) . ?
N5 O53N 1.225(10) . ?
O1W H1WA 0.8710 . ?
O1W H1WB 0.8733 . ?
O2W H2WA 0.8752 . ?
O2W H2WB 0.8721 . ?
O3W H3WA 0.8712 . ?
O3W H3WB 0.8754 . ?
