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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558888.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_1558888
loop_
_publ_author_name
'Macaluso, Emilio'
'Rubin, Marcos'
'Aguilà, David'
'Chiesa, Alessandro'
'Barrios, Leoní Alejandra'
'Martínez, Jesús Ignacio'
'Alonso, Pablo Javier'
'Roubeau, Olivier'
'Luis, Fernando'
'Aromi, Guillem'
'Carretta, Stefano'
_publ_section_title
;
 A heterometallic [LnLn’Ln] lanthanide complex as a qubit with
 embedded quantum error correction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03107K
_journal_year                    2020
_chemical_formula_moiety         'C105 H69 Ce Er2 N5 O18, 11(C5 H5 N), N O3'
_chemical_formula_sum            'C160 H124 Ce Lu2 N17 O21'
_chemical_formula_weight         3110.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.507(5)
_cell_angle_beta                 108.814(5)
_cell_angle_gamma                92.156(5)
_cell_formula_units_Z            2
_cell_length_a                   16.4547(15)
_cell_length_b                   19.5818(18)
_cell_length_c                   23.333(2)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.48
_cell_volume                     6665.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103829
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        26.370
_diffrn_reflns_theta_max         26.671
_diffrn_reflns_theta_min         1.945
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             3142
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1774
_refine_ls_number_reflns         27409
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0495
_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)+(0.0610P)²+24.1421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19785
_reflns_number_total             27409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03107k2.cif
_cod_data_source_block           LuCeLu_1534_LB1060
_cod_original_cell_volume        6666.0(11)
_cod_database_code               1558888
_shelx_shelxl_version_number     2017/1
_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_min   0.682
_shelx_estimated_absorpt_t_max   0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ce1 Ce 0.79140(2) 0.30999(2) 0.19923(2) 0.02584(8) Uani 1 1 d . . . . .
Lu1 Lu 0.84526(2) 0.45061(2) 0.37447(2) 0.02828(7) Uani 1 1 d . . . . .
Lu2 Lu 0.72666(2) 0.15628(2) 0.02891(2) 0.02811(7) Uani 1 1 d . . . . .
O1 O 0.8778(3) 0.5208(2) 0.48259(19) 0.0347(10) Uani 1 1 d . . . . .
O2 O 0.8109(3) 0.5580(3) 0.5547(2) 0.0436(11) Uani 1 1 d . . . . .
O3 O 0.7930(3) 0.3288(2) 0.31871(19) 0.0326(9) Uani 1 1 d . . . . .
O4 O 0.8078(3) 0.2010(2) 0.2353(2) 0.0375(10) Uani 1 1 d . . . . .
O5 O 0.9361(3) 0.5447(2) 0.3838(2) 0.0355(10) Uani 1 1 d . . . . .
O6 O 0.9101(2) 0.4033(2) 0.29990(19) 0.0297(9) Uani 1 1 d . . . . .
O7 O 0.8525(2) 0.2062(2) 0.1217(2) 0.0329(9) Uani 1 1 d . . . . .
O8 O 0.8133(3) 0.0705(2) 0.0317(2) 0.0390(11) Uani 1 1 d . . . . .
O9 O 0.7360(3) 0.5165(2) 0.38094(19) 0.0341(9) Uani 1 1 d . . . . .
O10 O 0.7562(2) 0.4372(2) 0.26819(18) 0.0289(9) Uani 1 1 d . . . . .
O11 O 0.7399(2) 0.2806(2) 0.07562(18) 0.0287(9) Uani 1 1 d . . . . .
O12 O 0.7817(3) 0.2060(2) -0.0290(2) 0.0330(9) Uani 1 1 d . . . . .
O13 O 0.6709(3) 0.0599(2) -0.0684(2) 0.0368(10) Uani 1 1 d . . . . .
O14 O 0.6173(3) -0.0590(2) -0.1192(2) 0.0504(13) Uani 1 1 d . . . . .
O15 O 0.6845(2) 0.1893(2) 0.11753(19) 0.0295(9) Uani 1 1 d . . . . .
O16 O 0.6460(2) 0.2953(2) 0.20638(19) 0.0289(9) Uani 1 1 d . . . . .
O17 O 0.9655(2) 0.4079(2) 0.4290(2) 0.0343(10) Uani 1 1 d D . . . .
H17C H 1.009(2) 0.419(3) 0.4698(15) 0.051 Uiso 1 1 d D U . . .
H17D H 0.980(4) 0.3617(18) 0.413(3) 0.051 Uiso 1 1 d D U . . .
O18 O 0.5948(2) 0.1802(2) -0.0254(2) 0.0321(9) Uani 1 1 d D . . . .
H18C H 0.561(3) 0.210(3) -0.011(3) 0.048 Uiso 1 1 d D U . . .
H18D H 0.573(4) 0.163(3) -0.0691(10) 0.048 Uiso 1 1 d D U . . .
N1 N 0.7786(3) 0.3938(3) 0.4275(2) 0.0341(12) Uani 1 1 d . . . . .
N2 N 0.9683(3) 0.3006(3) 0.2287(2) 0.0319(11) Uani 1 1 d . . . . .
N3 N 0.6969(3) 0.3991(2) 0.1400(2) 0.0259(10) Uani 1 1 d . . . . .
N4 N 0.6388(3) 0.0609(2) 0.0333(2) 0.0311(11) Uani 1 1 d . . . . .
N5 N 0.8850(3) 0.4048(3) 0.1676(2) 0.0311(11) Uani 1 1 d . . . . .
C1 C 0.8235(4) 0.5117(3) 0.5099(3) 0.0351(14) Uani 1 1 d . . . . .
C2 C 0.7720(4) 0.4362(4) 0.4830(3) 0.0382(15) Uani 1 1 d . . . . .
C3 C 0.7261(5) 0.4100(4) 0.5132(3) 0.0465(17) Uani 1 1 d . . . . .
H3A H 0.721408 0.440553 0.552419 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6864(5) 0.3372(4) 0.4850(4) 0.0533(19) Uani 1 1 d . . . . .
H4A H 0.653046 0.317941 0.504437 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6958(4) 0.2930(4) 0.4285(4) 0.0472(17) Uani 1 1 d . . . . .
H5A H 0.671027 0.242858 0.409559 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7421(4) 0.3236(3) 0.4005(3) 0.0381(15) Uani 1 1 d . . . . .
C7 C 0.7604(4) 0.2862(3) 0.3408(3) 0.0330(13) Uani 1 1 d . . . . .
C8 C 0.7466(4) 0.2109(3) 0.3146(3) 0.0393(15) Uani 1 1 d . . . . .
H8A H 0.717756 0.184450 0.332175 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7724(4) 0.1716(3) 0.2639(3) 0.0393(15) Uani 1 1 d . . . . .
C10 C 0.7611(5) 0.0898(4) 0.2432(4) 0.0482(18) Uani 1 1 d . . . . .
C11 C 0.8036(5) 0.0529(4) 0.2059(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.842709 0.078849 0.194908 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7902(5) -0.0275(4) 0.1818(4) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.8349(7) -0.0660(5) 0.1449(5) 0.080(3) Uani 1 1 d . . . . .
H13A H 0.876193 -0.040872 0.135068 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8202(8) -0.1398(5) 0.1226(6) 0.094(4) Uani 1 1 d . . . . .
H14A H 0.850941 -0.166442 0.096969 0.112 Uiso 1 1 calc R U . . .
C15 C 0.7603(9) -0.1763(6) 0.1370(7) 0.111(4) Uani 1 1 d . . . . .
H15A H 0.750769 -0.228091 0.120182 0.133 Uiso 1 1 calc R U . . .
C16 C 0.7155(8) -0.1434(5) 0.1728(6) 0.096(4) Uani 1 1 d . . . . .
H16A H 0.675172 -0.170520 0.181872 0.115 Uiso 1 1 calc R U . . .
C17 C 0.7306(6) -0.0628(5) 0.1982(5) 0.065(2) Uani 1 1 d . . . . .
C18 C 0.6877(7) -0.0249(5) 0.2367(5) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.647248 -0.050166 0.247054 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7038(6) 0.0504(4) 0.2602(4) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.676053 0.076426 0.288470 0.072 Uiso 1 1 calc R U . . .
C20 C 1.0522(4) 0.6728(3) 0.4531(3) 0.0383(15) Uani 1 1 d . . . . .
H20A H 1.012535 0.660251 0.471348 0.046 Uiso 1 1 calc R U . . .
C21 C 1.1003(4) 0.7436(3) 0.4812(3) 0.0374(14) Uani 1 1 d . . . . .
C22 C 1.0952(5) 0.7966(4) 0.5363(3) 0.0490(18) Uani 1 1 d . . . . .
H22A H 1.056779 0.784946 0.555846 0.059 Uiso 1 1 calc R U . . .
C23 C 1.1435(5) 0.8640(4) 0.5625(4) 0.0538(19) Uani 1 1 d . . . . .
H23A H 1.138218 0.899041 0.599559 0.065 Uiso 1 1 calc R U . . .
C24 C 1.2010(5) 0.8814(4) 0.5345(4) 0.064(2) Uani 1 1 d . . . . .
H24A H 1.236049 0.928110 0.553571 0.077 Uiso 1 1 calc R U . . .
C25 C 1.2076(5) 0.8324(4) 0.4804(4) 0.056(2) Uani 1 1 d . . . . .
H25A H 1.245976 0.845850 0.461478 0.067 Uiso 1 1 calc R U . . .
C26 C 1.1585(4) 0.7622(4) 0.4521(3) 0.0441(16) Uani 1 1 d . . . . .
C27 C 1.1650(5) 0.7085(4) 0.3977(4) 0.0476(17) Uani 1 1 d . . . . .
H27A H 1.202722 0.720383 0.377641 0.057 Uiso 1 1 calc R U . . .
C28 C 1.1186(4) 0.6396(4) 0.3726(3) 0.0436(16) Uani 1 1 d . . . . .
H28A H 1.125574 0.604102 0.336483 0.052 Uiso 1 1 calc R U . . .
C29 C 1.0604(4) 0.6214(3) 0.4006(3) 0.0355(14) Uani 1 1 d . . . . .
C30 C 1.0079(4) 0.5477(3) 0.3744(3) 0.0345(14) Uani 1 1 d . . . . .
C31 C 1.0399(4) 0.4862(3) 0.3422(3) 0.0328(13) Uani 1 1 d . . . . .
H31A H 1.098391 0.492222 0.344213 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9899(4) 0.4183(3) 0.3083(3) 0.0299(13) Uani 1 1 d . . . . .
C33 C 1.0273(4) 0.3565(3) 0.2750(3) 0.0319(13) Uani 1 1 d . . . . .
C34 C 1.1156(4) 0.3560(4) 0.2893(3) 0.0429(16) Uani 1 1 d . . . . .
H34A H 1.156347 0.395757 0.322750 0.052 Uiso 1 1 calc R U . . .
C35 C 1.1435(4) 0.2976(4) 0.2545(4) 0.056(2) Uani 1 1 d . . . . .
H35A H 1.203868 0.296526 0.263474 0.067 Uiso 1 1 calc R U . . .
C36 C 1.0838(4) 0.2406(4) 0.2066(4) 0.0486(18) Uani 1 1 d . . . . .
H36A H 1.102325 0.199970 0.181642 0.058 Uiso 1 1 calc R U . . .
C37 C 0.9957(4) 0.2431(3) 0.1950(3) 0.0349(14) Uani 1 1 d . . . . .
C38 C 0.9264(4) 0.1854(3) 0.1413(3) 0.0337(14) Uani 1 1 d . . . . .
C39 C 0.9458(4) 0.1165(3) 0.1161(3) 0.0355(15) Uani 1 1 d . . . . .
H39A H 1.001794 0.106577 0.136579 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8881(4) 0.0609(3) 0.0625(3) 0.0352(14) Uani 1 1 d . . . . .
C41 C 0.9104(4) -0.0136(3) 0.0383(3) 0.0350(14) Uani 1 1 d . . . . .
C42 C 0.9966(4) -0.0287(3) 0.0594(3) 0.0367(14) Uani 1 1 d . . . . .
H42A H 1.042013 0.008782 0.091191 0.044 Uiso 1 1 calc R U . . .
C43 C 1.0145(5) -0.0972(4) 0.0341(3) 0.0433(16) Uani 1 1 d . . . . .
H43A H 1.072695 -0.106325 0.047616 0.052 Uiso 1 1 calc R U . . .
C44 C 0.9470(4) -0.1554(4) -0.0124(3) 0.0426(16) Uani 1 1 d . . . . .
C45 C 0.9630(5) -0.2262(4) -0.0382(4) 0.055(2) Uani 1 1 d . . . . .
H45A H 1.020506 -0.237043 -0.025403 0.066 Uiso 1 1 calc R U . . .
C46 C 0.8963(6) -0.2793(4) -0.0815(4) 0.067(2) Uani 1 1 d . . . . .
H46A H 0.908103 -0.327023 -0.099313 0.081 Uiso 1 1 calc R U . . .
C47 C 0.8100(6) -0.2658(4) -0.1007(4) 0.064(2) Uani 1 1 d . . . . .
H47A H 0.764133 -0.304311 -0.129785 0.077 Uiso 1 1 calc R U . . .
C48 C 0.7929(5) -0.1972(4) -0.0773(4) 0.055(2) Uani 1 1 d . . . . .
H48A H 0.735008 -0.187418 -0.091473 0.066 Uiso 1 1 calc R U . . .
C49 C 0.8607(4) -0.1398(3) -0.0317(3) 0.0431(16) Uani 1 1 d . . . . .
C50 C 0.8451(4) -0.0682(3) -0.0058(3) 0.0392(15) Uani 1 1 d . . . . .
H50A H 0.787561 -0.057649 -0.019466 0.047 Uiso 1 1 calc R U . . .
C51 C 0.5529(4) 0.6124(4) 0.3445(3) 0.0426(16) Uani 1 1 d . . . . .
H51A H 0.532227 0.593262 0.298590 0.051 Uiso 1 1 calc R U . . .
C52 C 0.5075(5) 0.6615(4) 0.3758(4) 0.0458(17) Uani 1 1 d . . . . .
C53 C 0.4300(5) 0.6818(5) 0.3403(4) 0.063(2) Uani 1 1 d . . . . .
H53A H 0.407043 0.660945 0.294453 0.075 Uiso 1 1 calc R U . . .
C54 C 0.3889(6) 0.7315(5) 0.3723(5) 0.071(3) Uani 1 1 d . . . . .
H54A H 0.338099 0.745954 0.348771 0.086 Uiso 1 1 calc R U . . .
C55 C 0.4223(6) 0.7612(5) 0.4405(5) 0.073(3) Uani 1 1 d . . . . .
H55A H 0.393171 0.795456 0.462318 0.088 Uiso 1 1 calc R U . . .
C56 C 0.4960(5) 0.7418(4) 0.4761(4) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.517547 0.762537 0.521942 0.070 Uiso 1 1 calc R U . . .
C57 C 0.5398(5) 0.6902(4) 0.4437(4) 0.0448(17) Uani 1 1 d . . . . .
C58 C 0.6159(5) 0.6684(4) 0.4780(3) 0.0463(17) Uani 1 1 d . . . . .
H58A H 0.638234 0.687670 0.523830 0.056 Uiso 1 1 calc R U . . .
C59 C 0.6578(4) 0.6198(4) 0.4455(3) 0.0420(16) Uani 1 1 d . . . . .
H59A H 0.708643 0.605464 0.469190 0.050 Uiso 1 1 calc R U . . .
C60 C 0.6266(4) 0.5914(3) 0.3785(3) 0.0360(14) Uani 1 1 d . . . . .
C61 C 0.6744(4) 0.5383(3) 0.3452(3) 0.0326(13) Uani 1 1 d . . . . .
C62 C 0.6507(4) 0.5151(3) 0.2782(3) 0.0336(13) Uani 1 1 d . . . . .
H62A H 0.602305 0.532186 0.254639 0.040 Uiso 1 1 calc R U . . .
C63 C 0.6940(4) 0.4682(3) 0.2438(3) 0.0283(12) Uani 1 1 d . . . . .
C64 C 0.6673(4) 0.4549(3) 0.1731(3) 0.0290(12) Uani 1 1 d . . . . .
C65 C 0.6195(4) 0.5001(3) 0.1440(3) 0.0329(13) Uani 1 1 d . . . . .
H65A H 0.599786 0.539905 0.168971 0.040 Uiso 1 1 calc R U . . .
C66 C 0.6012(4) 0.4872(3) 0.0803(3) 0.0381(15) Uani 1 1 d . . . . .
H66A H 0.567224 0.516795 0.059907 0.046 Uiso 1 1 calc R U . . .
C67 C 0.6325(4) 0.4304(3) 0.0452(3) 0.0344(14) Uani 1 1 d . . . . .
H67A H 0.621345 0.420413 0.000563 0.041 Uiso 1 1 calc R U . . .
C68 C 0.6813(3) 0.3881(3) 0.0777(3) 0.0267(12) Uani 1 1 d . . . . .
C69 C 0.7165(3) 0.3246(3) 0.0444(3) 0.0296(13) Uani 1 1 d . . . . .
C70 C 0.7258(4) 0.3177(3) -0.0137(3) 0.0298(12) Uani 1 1 d . . . . .
H70A H 0.705123 0.352294 -0.033534 0.036 Uiso 1 1 calc R U . . .
C71 C 0.7645(4) 0.2621(3) -0.0450(3) 0.0323(13) Uani 1 1 d . . . . .
C72 C 0.7945(4) 0.2704(3) -0.0967(3) 0.0348(14) Uani 1 1 d . . . . .
C73 C 0.7686(5) 0.3227(4) -0.1262(3) 0.0423(16) Uani 1 1 d . . . . .
H73A H 0.728762 0.353002 -0.114162 0.051 Uiso 1 1 calc R U . . .
C74 C 0.7994(5) 0.3305(4) -0.1715(4) 0.0509(18) Uani 1 1 d . . . . .
H74A H 0.780111 0.365480 -0.191222 0.061 Uiso 1 1 calc R U . . .
C75 C 0.8596(5) 0.2873(4) -0.1897(4) 0.0502(18) Uani 1 1 d . . . . .
C76 C 0.8964(6) 0.2958(5) -0.2340(4) 0.065(2) Uani 1 1 d . . . . .
H76A H 0.881178 0.332711 -0.252177 0.078 Uiso 1 1 calc R U . . .
C77 C 0.9531(7) 0.2528(6) -0.2515(5) 0.084(3) Uani 1 1 d . . . . .
H77A H 0.976168 0.259277 -0.282220 0.101 Uiso 1 1 calc R U . . .
C78 C 0.9782(7) 0.1985(6) -0.2247(5) 0.088(3) Uani 1 1 d . . . . .
H78A H 1.016994 0.167756 -0.237923 0.105 Uiso 1 1 calc R U . . .
C79 C 0.9459(6) 0.1902(5) -0.1787(4) 0.065(2) Uani 1 1 d . . . . .
H79A H 0.964727 0.155396 -0.158636 0.078 Uiso 1 1 calc R U . . .
C80 C 0.8853(5) 0.2336(4) -0.1620(4) 0.0469(17) Uani 1 1 d . . . . .
C81 C 0.8504(4) 0.2257(4) -0.1151(3) 0.0406(15) Uani 1 1 d . . . . .
H81A H 0.866275 0.189173 -0.096637 0.049 Uiso 1 1 calc R U . . .
C82 C 0.6389(4) -0.0026(3) -0.0726(3) 0.0367(15) Uani 1 1 d . . . . .
C83 C 0.6250(3) -0.0050(3) -0.0122(3) 0.0349(15) Uani 1 1 d . . . . .
C84 C 0.5938(4) -0.0667(3) -0.0043(3) 0.0385(15) Uani 1 1 d . . . . .
H84A H 0.586058 -0.113391 -0.036105 0.046 Uiso 1 1 calc R U . . .
C85 C 0.5742(4) -0.0598(3) 0.0497(4) 0.0419(17) Uani 1 1 d . . . . .
H85A H 0.555666 -0.102045 0.056704 0.050 Uiso 1 1 calc R U . . .
C86 C 0.5814(4) 0.0092(3) 0.0944(3) 0.0370(15) Uani 1 1 d . . . . .
H86A H 0.563661 0.015346 0.130394 0.044 Uiso 1 1 calc R U . . .
C87 C 0.6157(3) 0.0690(3) 0.0844(3) 0.0306(13) Uani 1 1 d . . . . .
C88 C 0.6300(4) 0.1476(3) 0.1259(3) 0.0314(13) Uani 1 1 d . . . . .
C89 C 0.5833(4) 0.1709(3) 0.1659(3) 0.0306(13) Uani 1 1 d . . . . .
H89A H 0.545057 0.135932 0.169240 0.037 Uiso 1 1 calc R U . . .
C90 C 0.5905(3) 0.2462(3) 0.2027(3) 0.0290(12) Uani 1 1 d . . . . .
C91 C 0.5308(4) 0.2703(3) 0.2389(3) 0.0304(13) Uani 1 1 d . . . . .
C92 C 0.4499(4) 0.2276(4) 0.2244(3) 0.0412(16) Uani 1 1 d . . . . .
H92A H 0.430813 0.182764 0.189065 0.049 Uiso 1 1 calc R U . . .
C93 C 0.4002(4) 0.2507(4) 0.2610(3) 0.0466(17) Uani 1 1 d . . . . .
H93A H 0.346337 0.221670 0.250489 0.056 Uiso 1 1 calc R U . . .
C94 C 0.4261(4) 0.3169(4) 0.3143(3) 0.0423(16) Uani 1 1 d . . . . .
C95 C 0.3786(5) 0.3416(4) 0.3550(4) 0.0523(19) Uani 1 1 d . . . . .
H95A H 0.327253 0.311835 0.348580 0.063 Uiso 1 1 calc R U . . .
C96 C 0.4053(5) 0.4080(5) 0.4040(4) 0.059(2) Uani 1 1 d . . . . .
H96A H 0.370679 0.424740 0.429768 0.071 Uiso 1 1 calc R U . . .
C97 C 0.4833(5) 0.4518(4) 0.4166(4) 0.058(2) Uani 1 1 d . . . . .
H97A H 0.500644 0.498077 0.450137 0.070 Uiso 1 1 calc R U . . .
C98 C 0.5340(5) 0.4275(4) 0.3803(3) 0.0489(18) Uani 1 1 d . . . . .
H98A H 0.588090 0.455867 0.390337 0.059 Uiso 1 1 calc R U . . .
C99 C 0.5069(4) 0.3609(3) 0.3283(3) 0.0387(15) Uani 1 1 d . . . . .
C100 C 0.5563(4) 0.3358(3) 0.2886(3) 0.0331(13) Uani 1 1 d . . . . .
H10A H 0.608772 0.365204 0.296669 0.040 Uiso 1 1 calc R U . . .
C101 C 0.8944(4) 0.4776(3) 0.1959(3) 0.0339(14) Uani 1 1 d . . . . .
H10B H 0.870579 0.496286 0.228755 0.041 Uiso 1 1 calc R U . . .
C102 C 0.9366(4) 0.5261(4) 0.1795(4) 0.0449(17) Uani 1 1 d . . . . .
H10C H 0.942275 0.577060 0.201138 0.054 Uiso 1 1 calc R U . . .
C103 C 0.9702(5) 0.5004(4) 0.1319(4) 0.0502(18) Uani 1 1 d . . . . .
H10D H 0.999608 0.532950 0.119701 0.060 Uiso 1 1 calc R U . . .
C104 C 0.9606(4) 0.4257(4) 0.1017(4) 0.0464(17) Uani 1 1 d . . . . .
H10E H 0.983141 0.406018 0.068228 0.056 Uiso 1 1 calc R U . . .
C105 C 0.9179(4) 0.3805(3) 0.1209(3) 0.0352(14) Uani 1 1 d . . . . .
H10F H 0.911459 0.329339 0.099805 0.042 Uiso 1 1 calc R U . . .
N6 N 0.5595(4) 0.4142(3) 0.8656(3) 0.0495(15) Uani 1 1 d . . . . .
O19 O 0.5090(4) 0.3842(3) 0.8835(3) 0.0584(14) Uani 1 1 d . . . . .
O20 O 0.6339(4) 0.4426(3) 0.9031(3) 0.0608(14) Uani 1 1 d . . . . .
O21 O 0.5335(4) 0.4154(4) 0.8094(3) 0.0779(19) Uani 1 1 d . . . . .
N2S N 0.1973(5) 0.4783(4) 0.1842(5) 0.090(3) Uani 1 1 d . . . . .
C6S C 0.1780(6) 0.4912(5) 0.2392(4) 0.067(2) Uani 1 1 d . . . . .
H6SA H 0.117999 0.486800 0.233669 0.080 Uiso 1 1 calc R U . . .
C7S C 0.2316(5) 0.5087(5) 0.2975(4) 0.058(2) Uani 1 1 d . . . . .
H7SA H 0.212602 0.520660 0.333331 0.070 Uiso 1 1 calc R U . . .
C8S C 0.3115(8) 0.5090(6) 0.3043(6) 0.097(4) Uani 1 1 d . . . . .
H8SA H 0.352438 0.521801 0.346943 0.116 Uiso 1 1 calc R U . . .
C9S C 0.3431(6) 0.4920(7) 0.2538(7) 0.111(4) Uani 1 1 d . U . . .
H9SA H 0.402581 0.487809 0.260828 0.133 Uiso 1 1 calc R U . . .
C10S C 0.2827(7) 0.4813(6) 0.1914(6) 0.099(4) Uani 1 1 d . U . . .
H10G H 0.301351 0.476409 0.155958 0.119 Uiso 1 1 calc R U . . .
N3S N 0.4869(3) 0.2763(3) 0.0090(3) 0.0422(13) Uani 1 1 d . . . . .
C11S C 0.4871(5) 0.2901(5) 0.0671(4) 0.058(2) Uani 1 1 d . . . . .
H11B H 0.521673 0.265144 0.092483 0.070 Uiso 1 1 calc R U . . .
C12S C 0.4409(7) 0.3382(6) 0.0938(5) 0.082(3) Uani 1 1 d . . . . .
H12A H 0.443310 0.346261 0.136702 0.099 Uiso 1 1 calc R U . . .
C13S C 0.3913(7) 0.3746(5) 0.0587(6) 0.083(3) Uani 1 1 d . . . . .
H13B H 0.357978 0.408178 0.076259 0.099 Uiso 1 1 calc R U . . .
C14S C 0.3901(6) 0.3622(6) -0.0022(6) 0.080(3) Uani 1 1 d . . . . .
H14B H 0.356515 0.387189 -0.028072 0.096 Uiso 1 1 calc R U . . .
C15S C 0.4393(5) 0.3120(5) -0.0256(4) 0.067(2) Uani 1 1 d . . . . .
H15B H 0.438756 0.302925 -0.068211 0.081 Uiso 1 1 calc R U . . .
N4S N 0.5570(5) 0.1570(4) -0.1529(3) 0.0644(16) Uani 1 1 d . U . . .
C16S C 0.5417(6) 0.2171(5) -0.1673(4) 0.0637(18) Uani 1 1 d . U . . .
H16B H 0.520602 0.253288 -0.140104 0.076 Uiso 1 1 calc R U . . .
C17S C 0.5539(7) 0.2307(6) -0.2178(5) 0.085(2) Uani 1 1 d . U . . .
H17A H 0.538406 0.273350 -0.226882 0.102 Uiso 1 1 calc R U . . .
C18S C 0.5893(9) 0.1809(7) -0.2553(5) 0.103(3) Uani 1 1 d . U . . .
H18B H 0.604295 0.190239 -0.288485 0.124 Uiso 1 1 calc R U . . .
C19S C 0.6024(8) 0.1161(7) -0.2432(5) 0.101(2) Uani 1 1 d . U . . .
H19B H 0.625349 0.079757 -0.268814 0.121 Uiso 1 1 calc R U . . .
C20S C 0.5813(7) 0.1050(6) -0.1921(5) 0.087(2) Uani 1 1 d . U . . .
H20B H 0.584833 0.059204 -0.186289 0.104 Uiso 1 1 calc R U . . .
N5S N 0.9106(7) 0.5727(6) -0.0115(5) 0.124(3) Uani 1 1 d . U . . .
C21S C 0.8433(7) 0.5260(7) -0.0176(5) 0.102(3) Uani 1 1 d . U . . .
H21A H 0.826365 0.480493 -0.052131 0.122 Uiso 1 1 calc R U . . .
C22S C 0.8012(6) 0.5406(6) 0.0214(5) 0.082(2) Uani 1 1 d . U . . .
H22B H 0.754193 0.506571 0.015858 0.098 Uiso 1 1 calc R U . . .
C23S C 0.8252(7) 0.6054(7) 0.0705(5) 0.095(3) Uani 1 1 d . U . . .
H23B H 0.794227 0.617119 0.099489 0.114 Uiso 1 1 calc R U . . .
C24S C 0.8908(9) 0.6525(7) 0.0788(6) 0.106(3) Uani 1 1 d . U . . .
H24B H 0.907317 0.698551 0.112674 0.127 Uiso 1 1 calc R U . . .
C25S C 0.9316(9) 0.6333(7) 0.0388(7) 0.117(3) Uani 1 1 d . U . . .
H25B H 0.981321 0.665872 0.046423 0.140 Uiso 1 1 calc R U . . .
N6S N 0.8026(5) -0.1109(5) 0.7922(5) 0.090(3) Uani 1 1 d . . . . .
C26S C 0.7730(5) -0.0584(6) 0.8280(5) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.749605 -0.069019 0.857039 0.088 Uiso 1 1 calc R U . . .
C27S C 0.7745(5) 0.0093(6) 0.8256(5) 0.072(3) Uani 1 1 d . . . . .
H27B H 0.752661 0.045089 0.852618 0.086 Uiso 1 1 calc R U . . .
C28S C 0.8071(7) 0.0267(6) 0.7843(5) 0.086(3) Uani 1 1 d . . . . .
H28B H 0.808757 0.074209 0.781936 0.103 Uiso 1 1 calc R U . . .
C29S C 0.8377(6) -0.0277(5) 0.7462(5) 0.074(3) Uani 1 1 d . . . . .
H29A H 0.861786 -0.018004 0.717118 0.089 Uiso 1 1 calc R U . . .
C30S C 0.8331(6) -0.0946(6) 0.7506(5) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.852462 -0.131975 0.723015 0.097 Uiso 1 1 calc R U . . .
N7S N 0.1919(9) 0.3395(6) 0.7661(6) 0.115(3) Uani 1 1 d . . . . .
C31S C 0.1477(7) 0.3400(6) 0.7080(7) 0.089(3) Uani 1 1 d . . . . .
H31B H 0.092021 0.354815 0.700619 0.107 Uiso 1 1 calc R U . . .
C32S C 0.1761(9) 0.3213(6) 0.6607(7) 0.102(4) Uani 1 1 d . . . . .
H32A H 0.142190 0.323631 0.619992 0.122 Uiso 1 1 calc R U . . .
C33S C 0.2523(10) 0.2989(6) 0.6688(7) 0.100(4) Uani 1 1 d . . . . .
H33A H 0.271803 0.283198 0.633217 0.120 Uiso 1 1 calc R U . . .
C34S C 0.3033(7) 0.2982(6) 0.7273(8) 0.099(4) Uani 1 1 d . . . . .
H34B H 0.358739 0.283289 0.733100 0.119 Uiso 1 1 calc R U . . .
C35S C 0.2738(10) 0.3191(5) 0.7775(6) 0.101(4) Uani 1 1 d . . . . .
H35B H 0.308285 0.319708 0.819169 0.121 Uiso 1 1 calc R U . . .
N8S N 0.5791(4) 0.0994(5) 0.3541(4) 0.126(3) Uani 1 1 d G U . . .
C36S C 0.5093(6) 0.1034(5) 0.3030(4) 0.149(4) Uani 1 1 d G U . . .
H36B H 0.519026 0.112762 0.268033 0.179 Uiso 1 1 calc R U . . .
C37S C 0.4252(5) 0.0936(5) 0.3030(5) 0.160(4) Uani 1 1 d G U . . .
H37A H 0.377442 0.096328 0.268054 0.192 Uiso 1 1 calc R U . . .
C38S C 0.4109(3) 0.0799(5) 0.3542(5) 0.147(4) Uani 1 1 d G U . . .
H38A H 0.353432 0.073181 0.354167 0.176 Uiso 1 1 calc R U . . .
C39S C 0.4808(5) 0.0759(5) 0.4053(4) 0.127(3) Uani 1 1 d G U . . .
H39B H 0.471004 0.066468 0.440260 0.153 Uiso 1 1 calc R U . . .
C40S C 0.5649(4) 0.0856(5) 0.4053(4) 0.110(3) Uani 1 1 d G U . . .
H40A H 0.612589 0.082902 0.440240 0.132 Uiso 1 1 calc R U . . .
N9S N 0.2485(6) 0.1291(6) 0.5394(5) 0.158(4) Uani 1 1 d G U . . .
C41S C 0.3343(6) 0.1592(5) 0.5559(5) 0.160(4) Uani 1 1 d G U . . .
H41A H 0.348866 0.185558 0.531814 0.192 Uiso 1 1 calc R U . . .
C42S C 0.3989(5) 0.1506(6) 0.6077(5) 0.151(4) Uani 1 1 d G U . . .
H42B H 0.457595 0.171144 0.619020 0.181 Uiso 1 1 calc R U . . .
C43S C 0.3777(6) 0.1120(6) 0.6430(5) 0.148(4) Uani 1 1 d G U . . .
H43B H 0.421818 0.106136 0.678394 0.178 Uiso 1 1 calc R U . . .
C44S C 0.2918(6) 0.0819(5) 0.6265(5) 0.143(4) Uani 1 1 d G U . . .
H44A H 0.277312 0.055542 0.650562 0.171 Uiso 1 1 calc R U . . .
C45S C 0.2272(5) 0.0905(5) 0.5747(5) 0.147(4) Uani 1 1 d G U . . .
H45B H 0.168581 0.069955 0.563355 0.176 Uiso 1 1 calc R U . . .
N10S N 0.3280(9) 0.8865(6) 0.3710(6) 0.173(4) Uani 1 1 d G U . . .
C46S C 0.3696(6) 0.9409(7) 0.4308(6) 0.162(4) Uani 1 1 d G U . . .
H46B H 0.429882 0.943745 0.453025 0.194 Uiso 1 1 calc R U . . .
C47S C 0.3229(8) 0.9910(5) 0.4580(4) 0.158(4) Uani 1 1 d G U . . .
H47B H 0.351266 1.028080 0.498844 0.190 Uiso 1 1 calc R U . . .
C48S C 0.2346(8) 0.9867(6) 0.4255(6) 0.157(4) Uani 1 1 d G U . . .
H48B H 0.202694 1.020960 0.444063 0.188 Uiso 1 1 calc R U . . .
C49S C 0.1931(6) 0.9324(7) 0.3657(6) 0.167(5) Uani 1 1 d G U . . .
H49A H 0.132738 0.929506 0.343463 0.201 Uiso 1 1 calc R U . . .
C50S C 0.2398(9) 0.8823(5) 0.3385(4) 0.160(5) Uani 1 1 d G U . . .
H50B H 0.211353 0.845170 0.297643 0.192 Uiso 1 1 calc R U . . .
N11S N 0.9163(7) 0.8574(4) 0.3454(5) 0.154(4) Uani 1 1 d G U . . .
C51S C 0.9739(8) 0.8731(6) 0.4081(5) 0.169(5) Uani 1 1 d G U . . .
H51B H 0.981660 0.836166 0.426822 0.202 Uiso 1 1 calc R U . . .
C52S C 1.0200(7) 0.9430(7) 0.4435(5) 0.193(5) Uani 1 1 d G U . . .
H52A H 1.059375 0.953839 0.486401 0.231 Uiso 1 1 calc R U . . .
C53S C 1.0086(8) 0.9972(5) 0.4162(6) 0.200(5) Uani 1 1 d G U . . .
H53B H 1.040179 1.044932 0.440362 0.239 Uiso 1 1 calc R U . . .
C54S C 0.9511(8) 0.9814(5) 0.3534(6) 0.167(4) Uani 1 1 d G U . . .
H54B H 0.943267 1.018352 0.334746 0.200 Uiso 1 1 calc R U . . .
C55S C 0.9049(7) 0.9115(6) 0.3180(4) 0.147(4) Uani 1 1 d G U . . .
H55B H 0.865551 0.900679 0.275166 0.176 Uiso 1 1 calc R U . . .
N1S N 1.0353(3) 0.2830(3) 0.3908(3) 0.0431(13) Uani 1 1 d D . . . .
C1S C 1.0012(5) 0.2181(4) 0.3459(3) 0.0463(17) Uani 1 1 d . . . . .
H1SA H 0.953162 0.215173 0.308751 0.056 Uiso 1 1 calc R U . . .
C2S C 1.0310(5) 0.1551(4) 0.3500(4) 0.055(2) Uani 1 1 d . . . . .
H2SA H 1.004076 0.109568 0.316693 0.066 Uiso 1 1 calc R U . . .
C3S C 1.1011(5) 0.1588(5) 0.4034(4) 0.066(2) Uani 1 1 d . . . . .
H3SA H 1.123443 0.115951 0.407662 0.079 Uiso 1 1 calc R U . . .
C4S C 1.1382(5) 0.2256(5) 0.4504(5) 0.069(3) Uani 1 1 d . . . . .
H4SA H 1.186771 0.229839 0.487660 0.083 Uiso 1 1 calc R U . . .
C5S C 1.1034(5) 0.2864(4) 0.4425(4) 0.055(2) Uani 1 1 d . . . . .
H5SA H 1.128825 0.332564 0.475134 0.066 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
O16 Ce1 O4 83.13(13) . . ?
O16 Ce1 O11 96.87(12) . . ?
O4 Ce1 O11 115.46(13) . . ?
O16 Ce1 O6 115.97(12) . . ?
O4 Ce1 O6 97.80(13) . . ?
O11 Ce1 O6 135.92(12) . . ?
O16 Ce1 O15 63.40(12) . . ?
O4 Ce1 O15 64.89(13) . . ?
O11 Ce1 O15 58.57(12) . . ?
O6 Ce1 O15 162.67(13) . . ?
O16 Ce1 O3 65.78(12) . . ?
O4 Ce1 O3 62.74(13) . . ?
O11 Ce1 O3 162.55(12) . . ?
O6 Ce1 O3 59.07(12) . . ?
O15 Ce1 O3 108.87(12) . . ?
O16 Ce1 O10 68.47(12) . . ?
O4 Ce1 O10 123.38(13) . . ?
O11 Ce1 O10 115.76(12) . . ?
O6 Ce1 O10 58.19(11) . . ?
O15 Ce1 O10 129.63(11) . . ?
O3 Ce1 O10 61.08(12) . . ?
O16 Ce1 O7 124.53(12) . . ?
O4 Ce1 O7 69.63(14) . . ?
O11 Ce1 O7 57.92(12) . . ?
O6 Ce1 O7 114.95(12) . . ?
O15 Ce1 O7 61.38(11) . . ?
O3 Ce1 O7 129.58(13) . . ?
O10 Ce1 O7 164.56(12) . . ?
O16 Ce1 N3 73.66(13) . . ?
O4 Ce1 N3 154.08(13) . . ?
O11 Ce1 N3 57.72(13) . . ?
O6 Ce1 N3 102.58(13) . . ?
O15 Ce1 N3 93.88(12) . . ?
O3 Ce1 N3 115.42(13) . . ?
O10 Ce1 N3 58.15(12) . . ?
O7 Ce1 N3 114.57(13) . . ?
O16 Ce1 N5 136.52(13) . . ?
O4 Ce1 N5 140.34(14) . . ?
O11 Ce1 N5 68.48(13) . . ?
O6 Ce1 N5 67.46(13) . . ?
O15 Ce1 N5 126.09(13) . . ?
O3 Ce1 N5 125.03(13) . . ?
O10 Ce1 N5 81.28(13) . . ?
O7 Ce1 N5 83.29(13) . . ?
N3 Ce1 N5 63.85(13) . . ?
O16 Ce1 N2 156.95(14) . . ?
O4 Ce1 N2 76.42(14) . . ?
O11 Ce1 N2 101.42(13) . . ?
O6 Ce1 N2 57.62(13) . . ?
O15 Ce1 N2 115.41(13) . . ?
O3 Ce1 N2 95.02(14) . . ?
O10 Ce1 N2 114.64(12) . . ?
O7 Ce1 N2 57.39(13) . . ?
N3 Ce1 N2 128.35(14) . . ?
N5 Ce1 N2 64.51(14) . . ?
O16 Ce1 Lu1 81.91(9) . . ?
O4 Ce1 Lu1 94.16(10) . . ?
O11 Ce1 Lu1 150.09(8) . . ?
O6 Ce1 Lu1 34.05(9) . . ?
O15 Ce1 Lu1 140.50(9) . . ?
O3 Ce1 Lu1 34.63(8) . . ?
O10 Ce1 Lu1 36.13(8) . . ?
O7 Ce1 Lu1 144.77(8) . . ?
N3 Ce1 Lu1 93.84(9) . . ?
N5 Ce1 Lu1 91.80(10) . . ?
N2 Ce1 Lu1 89.00(10) . . ?
O5 Lu1 O9 93.94(15) . . ?
O5 Lu1 O6 74.97(14) . . ?
O9 Lu1 O6 136.76(14) . . ?
O5 Lu1 O3 143.98(15) . . ?
O9 Lu1 O3 111.55(15) . . ?
O6 Lu1 O3 69.02(14) . . ?
O5 Lu1 O1 79.60(15) . . ?
O9 Lu1 O1 72.39(14) . . ?
O6 Lu1 O1 141.77(13) . . ?
O3 Lu1 O1 131.27(15) . . ?
O5 Lu1 O17 88.21(15) . . ?
O9 Lu1 O17 147.23(15) . . ?
O6 Lu1 O17 75.26(15) . . ?
O3 Lu1 O17 83.64(14) . . ?
O1 Lu1 O17 75.88(15) . . ?
O5 Lu1 O10 93.58(15) . . ?
O9 Lu1 O10 72.20(14) . . ?
O6 Lu1 O10 67.12(13) . . ?
O3 Lu1 O10 71.93(14) . . ?
O1 Lu1 O10 143.32(14) . . ?
O17 Lu1 O10 140.37(14) . . ?
O5 Lu1 N1 146.93(16) . . ?
O9 Lu1 N1 79.08(16) . . ?
O6 Lu1 N1 131.05(16) . . ?
O3 Lu1 N1 66.05(16) . . ?
O1 Lu1 N1 67.44(16) . . ?
O17 Lu1 N1 81.43(16) . . ?
O10 Lu1 N1 114.30(15) . . ?
O5 Lu1 Ce1 106.23(11) . . ?
O9 Lu1 Ce1 111.34(10) . . ?
O6 Lu1 Ce1 39.20(9) . . ?
O3 Lu1 Ce1 41.62(10) . . ?
O1 Lu1 Ce1 172.50(11) . . ?
O17 Lu1 Ce1 99.30(10) . . ?
O10 Lu1 Ce1 42.40(9) . . ?
N1 Lu1 Ce1 106.41(12) . . ?
O8 Lu2 O12 96.36(16) . . ?
O8 Lu2 O18 144.61(14) . . ?
O12 Lu2 O18 86.85(15) . . ?
O8 Lu2 O15 111.19(16) . . ?
O12 Lu2 O15 141.02(14) . . ?
O18 Lu2 O15 85.99(15) . . ?
O8 Lu2 O11 137.35(14) . . ?
O12 Lu2 O11 73.43(14) . . ?
O18 Lu2 O11 77.35(14) . . ?
O15 Lu2 O11 67.61(14) . . ?
O8 Lu2 O13 71.55(15) . . ?
O12 Lu2 O13 82.86(15) . . ?
O18 Lu2 O13 73.93(14) . . ?
O15 Lu2 O13 131.06(14) . . ?
O11 Lu2 O13 143.48(15) . . ?
O8 Lu2 O7 72.12(14) . . ?
O12 Lu2 O7 92.02(14) . . ?
O18 Lu2 O7 143.17(14) . . ?
O15 Lu2 O7 72.06(14) . . ?
O11 Lu2 O7 67.13(13) . . ?
O13 Lu2 O7 142.45(14) . . ?
O8 Lu2 N4 77.30(16) . . ?
O12 Lu2 N4 149.76(16) . . ?
O18 Lu2 N4 82.36(16) . . ?
O15 Lu2 N4 66.36(15) . . ?
O11 Lu2 N4 130.54(15) . . ?
O13 Lu2 N4 67.03(16) . . ?
O7 Lu2 N4 113.32(16) . . ?
O8 Lu2 Ce1 111.02(11) . . ?
O12 Lu2 Ce1 104.63(10) . . ?
O18 Lu2 Ce1 102.08(10) . . ?
O15 Lu2 Ce1 40.48(9) . . ?
O11 Lu2 Ce1 39.14(10) . . ?
O13 Lu2 Ce1 171.48(11) . . ?
O7 Lu2 Ce1 42.83(9) . . ?
N4 Lu2 Ce1 105.23(12) . . ?
C1 O1 Lu1 118.2(3) . . ?
C7 O3 Lu1 124.3(4) . . ?
C7 O3 Ce1 131.1(3) . . ?
Lu1 O3 Ce1 103.75(15) . . ?
C9 O4 Ce1 136.3(4) . . ?
C30 O5 Lu1 131.5(4) . . ?
C32 O6 Lu1 125.8(4) . . ?
C32 O6 Ce1 127.3(4) . . ?
Lu1 O6 Ce1 106.75(14) . . ?
C38 O7 Lu2 133.4(4) . . ?
C38 O7 Ce1 124.0(4) . . ?
Lu2 O7 Ce1 101.14(13) . . ?
C40 O8 Lu2 141.9(4) . . ?
C61 O9 Lu1 140.0(4) . . ?
C63 O10 Lu1 134.7(4) . . ?
C63 O10 Ce1 122.7(3) . . ?
Lu1 O10 Ce1 101.47(13) . . ?
C69 O11 Lu2 125.0(3) . . ?
C69 O11 Ce1 127.9(3) . . ?
Lu2 O11 Ce1 106.76(15) . . ?
C71 O12 Lu2 129.8(4) . . ?
C82 O13 Lu2 122.4(4) . . ?
C88 O15 Lu2 123.4(4) . . ?
C88 O15 Ce1 130.5(4) . . ?
Lu2 O15 Ce1 105.11(14) . . ?
C90 O16 Ce1 139.8(4) . . ?
Lu1 O17 H17C 142(4) . . ?
Lu1 O17 H17D 125(4) . . ?
H17C O17 H17D 92(3) . . ?
Lu2 O18 H18C 130(4) . . ?
Lu2 O18 H18D 120(4) . . ?
H18C O18 H18D 109(4) . . ?
C6 N1 C2 121.0(6) . . ?
C6 N1 Lu1 121.4(4) . . ?
C2 N1 Lu1 117.4(4) . . ?
C37 N2 C33 119.1(5) . . ?
C37 N2 Ce1 121.3(4) . . ?
C33 N2 Ce1 119.6(4) . . ?
C64 N3 C68 117.9(5) . . ?
C64 N3 Ce1 121.2(4) . . ?
C68 N3 Ce1 120.9(3) . . ?
C87 N4 C83 120.4(5) . . ?
C87 N4 Lu2 121.1(4) . . ?
C83 N4 Lu2 117.6(4) . . ?
C105 N5 C101 116.6(5) . . ?
C105 N5 Ce1 121.7(4) . . ?
C101 N5 Ce1 121.6(4) . . ?
O2 C1 O1 126.3(6) . . ?
O2 C1 C2 118.6(6) . . ?
O1 C1 C2 115.0(5) . . ?
N1 C2 C3 121.4(6) . . ?
N1 C2 C1 114.0(5) . . ?
C3 C2 C1 124.5(6) . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
N1 C6 C5 121.0(6) . . ?
N1 C6 C7 112.0(5) . . ?
C5 C6 C7 126.9(6) . . ?
O3 C7 C8 124.6(6) . . ?
O3 C7 C6 115.0(5) . . ?
C8 C7 C6 120.3(6) . . ?
C7 C8 C9 123.8(6) . . ?
C7 C8 H8A 118.1 . . ?
C9 C8 H8A 118.1 . . ?
O4 C9 C8 123.5(6) . . ?
O4 C9 C10 117.3(6) . . ?
C8 C9 C10 119.2(6) . . ?
C11 C10 C19 119.2(7) . . ?
C11 C10 C9 119.3(7) . . ?
C19 C10 C9 121.5(7) . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C17 121.5(8) . . ?
C13 C12 C11 121.3(9) . . ?
C17 C12 C11 117.2(8) . . ?
C14 C13 C12 119.9(10) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.0(11) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 123.8(11) . . ?
C16 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
C15 C16 C17 117.5(11) . . ?
C15 C16 H16A 121.3 . . ?
C17 C16 H16A 121.3 . . ?
C18 C17 C12 121.9(8) . . ?
C18 C17 C16 120.8(9) . . ?
C12 C17 C16 117.3(9) . . ?
C17 C18 C19 119.5(9) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C10 121.6(9) . . ?
C18 C19 H19A 119.2 . . ?
C10 C19 H19A 119.2 . . ?
C29 C20 C21 122.7(6) . . ?
C29 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 123.8(6) . . ?
C22 C21 C26 118.3(6) . . ?
C20 C21 C26 117.9(6) . . ?
C23 C22 C21 122.1(7) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 119.5(7) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 120.9(8) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C27 C26 C25 123.4(7) . . ?
C27 C26 C21 118.3(6) . . ?
C25 C26 C21 118.3(7) . . ?
C28 C27 C26 122.0(7) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C20 C29 C28 119.2(6) . . ?
C20 C29 C30 119.1(6) . . ?
C28 C29 C30 121.7(6) . . ?
O5 C30 C31 124.5(5) . . ?
O5 C30 C29 115.8(5) . . ?
C31 C30 C29 119.7(5) . . ?
C32 C31 C30 123.0(5) . . ?
C32 C31 H31A 118.5 . . ?
C30 C31 H31A 118.5 . . ?
O6 C32 C31 125.0(5) . . ?
O6 C32 C33 114.7(5) . . ?
C31 C32 C33 120.2(5) . . ?
N2 C33 C34 121.8(6) . . ?
N2 C33 C32 114.7(5) . . ?
C34 C33 C32 123.6(5) . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
N2 C37 C36 121.4(5) . . ?
N2 C37 C38 116.0(5) . . ?
C36 C37 C38 122.4(5) . . ?
O7 C38 C39 125.8(5) . . ?
O7 C38 C37 114.7(5) . . ?
C39 C38 C37 119.5(5) . . ?
C38 C39 C40 123.8(5) . . ?
C38 C39 H39A 118.1 . . ?
C40 C39 H39A 118.1 . . ?
O8 C40 C39 121.9(5) . . ?
O8 C40 C41 116.0(5) . . ?
C39 C40 C41 122.1(5) . . ?
C50 C41 C42 119.7(6) . . ?
C50 C41 C40 118.0(5) . . ?
C42 C41 C40 122.3(5) . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 121.2(6) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C49 119.6(7) . . ?
C45 C44 C43 122.4(6) . . ?
C49 C44 C43 117.9(6) . . ?
C46 C45 C44 119.8(7) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C47 121.8(7) . . ?
C45 C46 H46A 119.1 . . ?
C47 C46 H46A 119.1 . . ?
C48 C47 C46 119.5(7) . . ?
C48 C47 H47A 120.2 . . ?
C46 C47 H47A 120.2 . . ?
C47 C48 C49 120.5(7) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C50 C49 C44 119.3(6) . . ?
C50 C49 C48 122.1(6) . . ?
C44 C49 C48 118.6(6) . . ?
C41 C50 C49 121.7(6) . . ?
C41 C50 H50A 119.2 . . ?
C49 C50 H50A 119.2 . . ?
C60 C51 C52 121.7(6) . . ?
C60 C51 H51A 119.2 . . ?
C52 C51 H51A 119.2 . . ?
C51 C52 C57 118.4(7) . . ?
C51 C52 C53 121.4(7) . . ?
C57 C52 C53 120.2(7) . . ?
C54 C53 C52 119.8(8) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C53 C54 C55 119.9(8) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 121.5(8) . . ?
C56 C55 H55A 119.2 . . ?
C54 C55 H55A 119.2 . . ?
C55 C56 C57 119.5(8) . . ?
C55 C56 H56A 120.3 . . ?
C57 C56 H56A 120.3 . . ?
C52 C57 C58 119.2(6) . . ?
C52 C57 C56 119.0(7) . . ?
C58 C57 C56 121.8(7) . . ?
C59 C58 C57 120.6(7) . . ?
C59 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C58 C59 C60 120.7(7) . . ?
C58 C59 H59A 119.7 . . ?
C60 C59 H59A 119.7 . . ?
C51 C60 C59 119.4(6) . . ?
C51 C60 C61 121.7(6) . . ?
C59 C60 C61 118.8(6) . . ?
O9 C61 C62 123.1(6) . . ?
O9 C61 C60 116.7(5) . . ?
C62 C61 C60 120.2(5) . . ?
C61 C62 C63 123.7(6) . . ?
C61 C62 H62A 118.1 . . ?
C63 C62 H62A 118.1 . . ?
O10 C63 C62 125.2(5) . . ?
O10 C63 C64 117.4(5) . . ?
C62 C63 C64 117.4(5) . . ?
N3 C64 C65 122.0(5) . . ?
N3 C64 C63 115.0(5) . . ?
C65 C64 C63 122.9(5) . . ?
C66 C65 C64 119.9(5) . . ?
C66 C65 H65A 120.1 . . ?
C64 C65 H65A 120.1 . . ?
C65 C66 C67 119.2(6) . . ?
C65 C66 H66A 120.4 . . ?
C67 C66 H66A 120.4 . . ?
C66 C67 C68 117.8(6) . . ?
C66 C67 H67A 121.1 . . ?
C68 C67 H67A 121.1 . . ?
N3 C68 C67 123.2(5) . . ?
N3 C68 C69 114.5(5) . . ?
C67 C68 C69 122.3(5) . . ?
O11 C69 C70 124.7(5) . . ?
O11 C69 C68 114.6(5) . . ?
C70 C69 C68 120.6(5) . . ?
C69 C70 C71 123.1(6) . . ?
C69 C70 H70A 118.4 . . ?
C71 C70 H70A 118.4 . . ?
O12 C71 C70 124.1(6) . . ?
O12 C71 C72 116.7(5) . . ?
C70 C71 C72 119.0(5) . . ?
C81 C72 C73 119.3(6) . . ?
C81 C72 C71 117.8(6) . . ?
C73 C72 C71 122.9(5) . . ?
C74 C73 C72 121.3(6) . . ?
C74 C73 H73A 119.3 . . ?
C72 C73 H73A 119.3 . . ?
C73 C74 C75 120.7(7) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C76 C75 C80 118.1(7) . . ?
C76 C75 C74 122.6(7) . . ?
C80 C75 C74 119.3(7) . . ?
C77 C76 C75 121.5(8) . . ?
C77 C76 H76A 119.2 . . ?
C75 C76 H76A 119.2 . . ?
C76 C77 C78 120.7(8) . . ?
C76 C77 H77A 119.7 . . ?
C78 C77 H77A 119.7 . . ?
C79 C78 C77 119.6(8) . . ?
C79 C78 H78A 120.2 . . ?
C77 C78 H78A 120.2 . . ?
C78 C79 C80 119.4(8) . . ?
C78 C79 H79A 120.3 . . ?
C80 C79 H79A 120.3 . . ?
C79 C80 C75 120.6(7) . . ?
C79 C80 C81 120.6(7) . . ?
C75 C80 C81 118.8(6) . . ?
C72 C81 C80 120.5(7) . . ?
C72 C81 H81A 119.7 . . ?
C80 C81 H81A 119.7 . . ?
O14 C82 O13 128.0(7) . . ?
O14 C82 C83 117.4(6) . . ?
O13 C82 C83 114.7(5) . . ?
N4 C83 C84 120.9(6) . . ?
N4 C83 C82 113.5(5) . . ?
C84 C83 C82 125.4(6) . . ?
C85 C84 C83 119.3(6) . . ?
C85 C84 H84A 120.3 . . ?
C83 C84 H84A 120.3 . . ?
C84 C85 C86 119.9(6) . . ?
C84 C85 H85A 120.1 . . ?
C86 C85 H85A 120.1 . . ?
C85 C86 C87 117.7(6) . . ?
C85 C86 H86A 121.2 . . ?
C87 C86 H86A 121.2 . . ?
N4 C87 C86 121.5(5) . . ?
N4 C87 C88 111.4(5) . . ?
C86 C87 C88 127.1(6) . . ?
O15 C88 C89 125.1(5) . . ?
O15 C88 C87 114.5(5) . . ?
C89 C88 C87 120.3(5) . . ?
C88 C89 C90 121.9(5) . . ?
C88 C89 H89A 119.0 . . ?
C90 C89 H89A 119.0 . . ?
O16 C90 C89 123.1(5) . . ?
O16 C90 C91 116.7(5) . . ?
C89 C90 C91 120.2(5) . . ?
C100 C91 C92 119.4(6) . . ?
C100 C91 C90 117.8(5) . . ?
C92 C91 C90 122.8(5) . . ?
C93 C92 C91 120.2(6) . . ?
C93 C92 H92A 119.9 . . ?
C91 C92 H92A 119.9 . . ?
C92 C93 C94 121.9(6) . . ?
C92 C93 H93A 119.0 . . ?
C94 C93 H93A 119.0 . . ?
C95 C94 C93 124.0(6) . . ?
C95 C94 C99 117.9(6) . . ?
C93 C94 C99 118.1(6) . . ?
C96 C95 C94 121.0(7) . . ?
C96 C95 H95A 119.5 . . ?
C94 C95 H95A 119.5 . . ?
C95 C96 C97 120.8(7) . . ?
C95 C96 H96A 119.6 . . ?
C97 C96 H96A 119.6 . . ?
C98 C97 C96 119.8(7) . . ?
C98 C97 H97A 120.1 . . ?
C96 C97 H97A 120.1 . . ?
C97 C98 C99 120.7(7) . . ?
C97 C98 H98A 119.6 . . ?
C99 C98 H98A 119.6 . . ?
C98 C99 C100 121.9(6) . . ?
C98 C99 C94 119.6(6) . . ?
C100 C99 C94 118.4(6) . . ?
C91 C100 C99 121.9(6) . . ?
C91 C100 H10A 119.1 . . ?
C99 C100 H10A 119.1 . . ?
N5 C101 C102 123.3(6) . . ?
N5 C101 H10B 118.4 . . ?
C102 C101 H10B 118.4 . . ?
C103 C102 C101 119.3(6) . . ?
C103 C102 H10C 120.4 . . ?
C101 C102 H10C 120.4 . . ?
C102 C103 C104 118.5(6) . . ?
C102 C103 H10D 120.8 . . ?
C104 C103 H10D 120.8 . . ?
C105 C104 C103 118.9(6) . . ?
C105 C104 H10E 120.5 . . ?
C103 C104 H10E 120.5 . . ?
N5 C105 C104 123.4(6) . . ?
N5 C105 H10F 118.3 . . ?
C104 C105 H10F 118.3 . . ?
O20 N6 O19 120.3(7) . . ?
O20 N6 O21 120.7(7) . . ?
O19 N6 O21 119.0(7) . . ?
C10S N2S C6S 116.5(10) . . ?
C7S C6S N2S 127.6(9) . . ?
C7S C6S H6SA 116.2 . . ?
N2S C6S H6SA 116.2 . . ?
C8S C7S C6S 116.1(10) . . ?
C8S C7S H7SA 121.9 . . ?
C6S C7S H7SA 121.9 . . ?
C7S C8S C9S 124.5(11) . . ?
C7S C8S H8SA 117.7 . . ?
C9S C8S H8SA 117.7 . . ?
C8S C9S C10S 117.1(10) . . ?
C8S C9S H9SA 121.5 . . ?
C10S C9S H9SA 121.5 . . ?
N2S C10S C9S 117.5(10) . . ?
N2S C10S H10G 121.3 . . ?
C9S C10S H10G 121.3 . . ?
C11S N3S C15S 117.4(7) . . ?
N3S C11S C12S 123.9(8) . . ?
N3S C11S H11B 118.1 . . ?
C12S C11S H11B 118.1 . . ?
C13S C12S C11S 119.2(9) . . ?
C13S C12S H12A 120.4 . . ?
C11S C12S H12A 120.4 . . ?
C12S C13S C14S 118.7(8) . . ?
C12S C13S H13B 120.7 . . ?
C14S C13S H13B 120.7 . . ?
C13S C14S C15S 118.1(8) . . ?
C13S C14S H14B 120.9 . . ?
C15S C14S H14B 120.9 . . ?
N3S C15S C14S 122.7(8) . . ?
N3S C15S H15B 118.7 . . ?
C14S C15S H15B 118.7 . . ?
C20S N4S C16S 117.9(8) . . ?
N4S C16S C17S 125.3(9) . . ?
N4S C16S H16B 117.3 . . ?
C17S C16S H16B 117.3 . . ?
C16S C17S C18S 118.1(10) . . ?
C16S C17S H17A 121.0 . . ?
C18S C17S H17A 121.0 . . ?
C17S C18S C19S 117.8(11) . . ?
C17S C18S H18B 121.1 . . ?
C19S C18S H18B 121.1 . . ?
C18S C19S C20S 119.4(10) . . ?
C18S C19S H19B 120.3 . . ?
C20S C19S H19B 120.3 . . ?
N4S C20S C19S 120.9(10) . . ?
N4S C20S H20B 119.6 . . ?
C19S C20S H20B 119.6 . . ?
C25S N5S C21S 114.8(11) . . ?
C22S C21S N5S 122.7(11) . . ?
C22S C21S H21A 118.7 . . ?
N5S C21S H21A 118.7 . . ?
C21S C22S C23S 118.7(11) . . ?
C21S C22S H22B 120.7 . . ?
C23S C22S H22B 120.7 . . ?
C24S C23S C22S 121.0(12) . . ?
C24S C23S H23B 119.5 . . ?
C22S C23S H23B 119.5 . . ?
C25S C24S C23S 117.0(12) . . ?
C25S C24S H24B 121.5 . . ?
C23S C24S H24B 121.5 . . ?
C24S C25S N5S 125.8(13) . . ?
C24S C25S H25B 117.1 . . ?
N5S C25S H25B 117.1 . . ?
C26S N6S C30S 116.8(9) . . ?
N6S C26S C27S 123.4(10) . . ?
N6S C26S H26A 118.3 . . ?
C27S C26S H26A 118.3 . . ?
C26S C27S C28S 120.1(9) . . ?
C26S C27S H27B 119.9 . . ?
C28S C27S H27B 119.9 . . ?
C27S C28S C29S 117.2(10) . . ?
C27S C28S H28B 121.4 . . ?
C29S C28S H28B 121.4 . . ?
C30S C29S C28S 119.4(10) . . ?
C30S C29S H29A 120.3 . . ?
C28S C29S H29A 120.3 . . ?
N6S C30S C29S 123.0(10) . . ?
N6S C30S H30A 118.5 . . ?
C29S C30S H30A 118.5 . . ?
C31S N7S C35S 118.7(11) . . ?
C32S C31S N7S 123.3(12) . . ?
C32S C31S H31B 118.3 . . ?
N7S C31S H31B 118.3 . . ?
C31S C32S C33S 120.0(14) . . ?
C31S C32S H32A 120.0 . . ?
C33S C32S H32A 120.0 . . ?
C32S C33S C34S 120.8(14) . . ?
C32S C33S H33A 119.6 . . ?
C34S C33S H33A 119.6 . . ?
C33S C34S C35S 119.1(11) . . ?
C33S C34S H34B 120.4 . . ?
C35S C34S H34B 120.4 . . ?
C34S C35S N7S 118.0(12) . . ?
C34S C35S H35B 121.0 . . ?
N7S C35S H35B 121.0 . . ?
C36S N8S C40S 120.0 . . ?
N8S C36S C37S 120.0 . . ?
N8S C36S H36B 120.0 . . ?
C37S C36S H36B 120.0 . . ?
C38S C37S C36S 120.0 . . ?
C38S C37S H37A 120.0 . . ?
C36S C37S H37A 120.0 . . ?
C37S C38S C39S 120.0 . . ?
C37S C38S H38A 120.0 . . ?
C39S C38S H38A 120.0 . . ?
C40S C39S C38S 120.0 . . ?
C40S C39S H39B 120.0 . . ?
C38S C39S H39B 120.0 . . ?
C39S C40S N8S 120.0 . . ?
C39S C40S H40A 120.0 . . ?
N8S C40S H40A 120.0 . . ?
C41S N9S C45S 120.0 . . ?
C42S C41S N9S 120.0 . . ?
C42S C41S H41A 120.0 . . ?
N9S C41S H41A 120.0 . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S H42B 120.0 . . ?
C41S C42S H42B 120.0 . . ?
C42S C43S C44S 120.0 . . ?
C42S C43S H43B 120.0 . . ?
C44S C43S H43B 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C43S C44S H44A 120.0 . . ?
C45S C44S H44A 120.0 . . ?
C44S C45S N9S 120.0 . . ?
C44S C45S H45B 120.0 . . ?
N9S C45S H45B 120.0 . . ?
C46S N10S C50S 120.0 . . ?
C47S C46S N10S 120.0 . . ?
C47S C46S H46B 120.0 . . ?
N10S C46S H46B 120.0 . . ?
C46S C47S C48S 120.0 . . ?
C46S C47S H47B 120.0 . . ?
C48S C47S H47B 120.0 . . ?
C49S C48S C47S 120.0 . . ?
C49S C48S H48B 120.0 . . ?
C47S C48S H48B 120.0 . . ?
C48S C49S C50S 120.0 . . ?
C48S C49S H49A 120.0 . . ?
C50S C49S H49A 120.0 . . ?
C49S C50S N10S 120.0 . . ?
C49S C50S H50B 120.0 . . ?
N10S C50S H50B 120.0 . . ?
C51S N11S C55S 120.0 . . ?
N11S C51S C52S 120.0 . . ?
N11S C51S H51B 120.0 . . ?
C52S C51S H51B 120.0 . . ?
C53S C52S C51S 120.0 . . ?
C53S C52S H52A 120.0 . . ?
C51S C52S H52A 120.0 . . ?
C54S C53S C52S 120.0 . . ?
C54S C53S H53B 120.0 . . ?
C52S C53S H53B 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C53S C54S H54B 120.0 . . ?
C55S C54S H54B 120.0 . . ?
C54S C55S N11S 120.0 . . ?
C54S C55S H55B 120.0 . . ?
N11S C55S H55B 120.0 . . ?
C1S N1S C5S 117.5(6) . . ?
N1S C1S C2S 123.7(7) . . ?
N1S C1S H1SA 118.2 . . ?
C2S C1S H1SA 118.2 . . ?
C1S C2S C3S 118.6(7) . . ?
C1S C2S H2SA 120.7 . . ?
C3S C2S H2SA 120.7 . . ?
C4S C3S C2S 118.9(8) . . ?
C4S C3S H3SA 120.6 . . ?
C2S C3S H3SA 120.6 . . ?
C3S C4S C5S 118.6(8) . . ?
C3S C4S H4SA 120.7 . . ?
C5S C4S H4SA 120.7 . . ?
N1S C5S C4S 122.7(7) . . ?
N1S C5S H5SA 118.6 . . ?
C4S C5S H5SA 118.6 . . ?
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
Ce1 O16 2.464(4) . ?
Ce1 O4 2.524(4) . ?
Ce1 O11 2.589(4) . ?
Ce1 O6 2.592(4) . ?
Ce1 O15 2.641(4) . ?
Ce1 O3 2.685(4) . ?
Ce1 O10 2.702(4) . ?
Ce1 O7 2.721(4) . ?
Ce1 N3 2.779(5) . ?
Ce1 N5 2.782(5) . ?
Ce1 N2 2.794(5) . ?
Ce1 Lu1 3.9266(5) . ?
Lu1 O5 2.238(4) . ?
Lu1 O9 2.269(4) . ?
Lu1 O6 2.296(4) . ?
Lu1 O3 2.297(4) . ?
Lu1 O1 2.326(4) . ?
Lu1 O17 2.327(4) . ?
Lu1 O10 2.362(4) . ?
Lu1 N1 2.374(5) . ?
Lu2 O8 2.247(4) . ?
Lu2 O12 2.269(4) . ?
Lu2 O18 2.284(4) . ?
Lu2 O15 2.299(4) . ?
Lu2 O11 2.299(4) . ?
Lu2 O13 2.316(4) . ?
Lu2 O7 2.355(4) . ?
Lu2 N4 2.367(5) . ?
O1 C1 1.289(7) . ?
O2 C1 1.229(7) . ?
O3 C7 1.291(7) . ?
O4 C9 1.261(8) . ?
O5 C30 1.270(7) . ?
O6 C32 1.272(7) . ?
O7 C38 1.286(7) . ?
O8 C40 1.264(7) . ?
O9 C61 1.272(7) . ?
O10 C63 1.276(7) . ?
O11 C69 1.290(7) . ?
O12 C71 1.282(7) . ?
O13 C82 1.275(7) . ?
O14 C82 1.220(7) . ?
O15 C88 1.293(7) . ?
O16 C90 1.263(7) . ?
O17 H17C 0.939(19) . ?
O17 H17D 0.937(18) . ?
O18 H18C 0.893(19) . ?
O18 H18D 0.90(2) . ?
N1 C6 1.337(8) . ?
N1 C2 1.338(8) . ?
N2 C37 1.340(7) . ?
N2 C33 1.342(7) . ?
N3 C64 1.331(7) . ?
N3 C68 1.334(7) . ?
N4 C87 1.330(8) . ?
N4 C83 1.339(7) . ?
N5 C105 1.335(8) . ?
N5 C101 1.346(7) . ?
C1 C2 1.508(9) . ?
C2 C3 1.368(9) . ?
C3 C4 1.395(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.486(9) . ?
C7 C8 1.382(8) . ?
C8 C9 1.394(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.504(9) . ?
C10 C11 1.342(11) . ?
C10 C19 1.421(11) . ?
C11 C12 1.476(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.375(12) . ?
C12 C17 1.395(12) . ?
C13 C14 1.353(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.322(15) . ?
C15 H15A 0.9500 . ?
C16 C17 1.479(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.370(13) . ?
C18 C19 1.381(11) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C29 1.365(9) . ?
C20 C21 1.410(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(9) . ?
C21 C26 1.436(10) . ?
C22 C23 1.358(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.406(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.405(10) . ?
C27 C28 1.372(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.413(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.486(8) . ?
C30 C31 1.420(8) . ?
C31 C32 1.380(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.487(8) . ?
C33 C34 1.383(8) . ?
C34 C35 1.366(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.370(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.392(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.493(8) . ?
C38 C39 1.384(8) . ?
C39 C40 1.395(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.495(8) . ?
C41 C50 1.363(8) . ?
C41 C42 1.419(8) . ?
C42 C43 1.368(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.433(10) . ?
C43 H43A 0.9500 . ?
C44 C45 1.397(9) . ?
C44 C49 1.420(9) . ?
C45 C46 1.357(11) . ?
C45 H45A 0.9500 . ?
C46 C47 1.407(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.359(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.422(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.410(8) . ?
C50 H50A 0.9500 . ?
C51 C60 1.377(9) . ?
C51 C52 1.407(9) . ?
C51 H51A 0.9500 . ?
C52 C57 1.407(10) . ?
C52 C53 1.427(11) . ?
C53 C54 1.371(11) . ?
C53 H53A 0.9500 . ?
C54 C55 1.413(13) . ?
C54 H54A 0.9500 . ?
C55 C56 1.375(12) . ?
C55 H55A 0.9500 . ?
C56 C57 1.426(9) . ?
C56 H56A 0.9500 . ?
C57 C58 1.413(10) . ?
C58 C59 1.372(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.388(9) . ?
C59 H59A 0.9500 . ?
C60 C61 1.499(8) . ?
C61 C62 1.395(8) . ?
C62 C63 1.396(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.495(8) . ?
C64 C65 1.397(8) . ?
C65 C66 1.354(9) . ?
C65 H65A 0.9500 . ?
C66 C67 1.381(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.401(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.489(8) . ?
C69 C70 1.379(8) . ?
C70 C71 1.404(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.493(9) . ?
C72 C81 1.370(8) . ?
C72 C73 1.414(9) . ?
C73 C74 1.356(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.410(10) . ?
C74 H74A 0.9500 . ?
C75 C76 1.404(10) . ?
C75 C80 1.409(10) . ?
C76 C77 1.354(12) . ?
C76 H76A 0.9500 . ?
C77 C78 1.408(13) . ?
C77 H77A 0.9500 . ?
C78 C79 1.391(12) . ?
C78 H78A 0.9500 . ?
C79 C80 1.405(10) . ?
C79 H79A 0.9500 . ?
C80 C81 1.436(9) . ?
C81 H81A 0.9500 . ?
C82 C83 1.514(10) . ?
C83 C84 1.383(9) . ?
C84 C85 1.366(10) . ?
C84 H84A 0.9500 . ?
C85 C86 1.394(9) . ?
C85 H85A 0.9500 . ?
C86 C87 1.397(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.497(8) . ?
C88 C89 1.376(8) . ?
C89 C90 1.429(8) . ?
C89 H89A 0.9500 . ?
C90 C91 1.490(8) . ?
C91 C100 1.367(8) . ?
C91 C92 1.425(8) . ?
C92 C93 1.354(9) . ?
C92 H92A 0.9500 . ?
C93 C94 1.414(9) . ?
C93 H93A 0.9500 . ?
C94 C95 1.400(10) . ?
C94 C99 1.440(9) . ?
C95 C96 1.372(10) . ?
C95 H95A 0.9500 . ?
C96 C97 1.408(11) . ?
C96 H96A 0.9500 . ?
C97 C98 1.367(10) . ?
C97 H97A 0.9500 . ?
C98 C99 1.404(9) . ?
C98 H98A 0.9500 . ?
C99 C100 1.409(9) . ?
C100 H10A 0.9500 . ?
C101 C102 1.372(9) . ?
C101 H10B 0.9500 . ?
C102 C103 1.363(10) . ?
C102 H10C 0.9500 . ?
C103 C104 1.385(10) . ?
C103 H10D 0.9500 . ?
C104 C105 1.373(9) . ?
C104 H10E 0.9500 . ?
C105 H10F 0.9500 . ?
N6 O20 1.233(8) . ?
N6 O19 1.247(8) . ?
N6 O21 1.249(8) . ?
N2S C10S 1.358(12) . ?
N2S C6S 1.370(11) . ?
C6S C7S 1.285(11) . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.273(13) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.388(16) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.418(17) . ?
C9S H9SA 0.9500 . ?
C10S H10G 0.9500 . ?
N3S C11S 1.294(9) . ?
N3S C15S 1.320(10) . ?
C11S C12S 1.358(11) . ?
C11S H11B 0.9500 . ?
C12S C13S 1.352(13) . ?
C12S H12A 0.9500 . ?
C13S C14S 1.356(14) . ?
C13S H13B 0.9500 . ?
C14S C15S 1.388(12) . ?
C14S H14B 0.9500 . ?
C15S H15B 0.9500 . ?
N4S C20S 1.307(10) . ?
N4S C16S 1.334(10) . ?
C16S C17S 1.359(12) . ?
C16S H16B 0.9500 . ?
C17S C18S 1.373(13) . ?
C17S H17A 0.9500 . ?
C18S C19S 1.395(15) . ?
C18S H18B 0.9500 . ?
C19S C20S 1.420(14) . ?
C19S H19B 0.9500 . ?
C20S H20B 0.9500 . ?
N5S C25S 1.315(15) . ?
N5S C21S 1.350(13) . ?
C21S C22S 1.281(13) . ?
C21S H21A 0.9500 . ?
C22S C23S 1.352(14) . ?
C22S H22B 0.9500 . ?
C23S C24S 1.315(16) . ?
C23S H23B 0.9500 . ?
C24S C25S 1.289(17) . ?
C24S H24B 0.9500 . ?
C25S H25B 0.9500 . ?
N6S C26S 1.322(12) . ?
N6S C30S 1.338(12) . ?
C26S C27S 1.344(13) . ?
C26S H26A 0.9500 . ?
C27S C28S 1.363(14) . ?
C27S H27B 0.9500 . ?
C28S C29S 1.380(13) . ?
C28S H28B 0.9500 . ?
C29S C30S 1.349(13) . ?
C29S H29A 0.9500 . ?
C30S H30A 0.9500 . ?
N7S C31S 1.320(15) . ?
N7S C35S 1.386(16) . ?
C31S C32S 1.288(16) . ?
C31S H31B 0.9500 . ?
C32S C33S 1.320(16) . ?
C32S H32A 0.9500 . ?
C33S C34S 1.357(18) . ?
C33S H33A 0.9500 . ?
C34S C35S 1.362(17) . ?
C34S H34B 0.9500 . ?
C35S H35B 0.9500 . ?
N8S C36S 1.3900 . ?
N8S C40S 1.3900 . ?
C36S C37S 1.3900 . ?
C36S H36B 0.9500 . ?
C37S C38S 1.3900 . ?
C37S H37A 0.9500 . ?
C38S C39S 1.3900 . ?
C38S H38A 0.9500 . ?
C39S C40S 1.3900 . ?
C39S H39B 0.9500 . ?
C40S H40A 0.9500 . ?
N9S C41S 1.3900 . ?
N9S C45S 1.3900 . ?
C41S C42S 1.3900 . ?
C41S H41A 0.9500 . ?
C42S C43S 1.3900 . ?
C42S H42B 0.9500 . ?
C43S C44S 1.3900 . ?
C43S H43B 0.9500 . ?
C44S C45S 1.3900 . ?
C44S H44A 0.9500 . ?
C45S H45B 0.9500 . ?
N10S C46S 1.3900 . ?
N10S C50S 1.3900 . ?
C46S C47S 1.3900 . ?
C46S H46B 0.9500 . ?
C47S C48S 1.3900 . ?
C47S H47B 0.9500 . ?
C48S C49S 1.3900 . ?
C48S H48B 0.9500 . ?
C49S C50S 1.3900 . ?
C49S H49A 0.9500 . ?
C50S H50B 0.9500 . ?
N11S C51S 1.3900 . ?
N11S C55S 1.3900 . ?
C51S C52S 1.3900 . ?
C51S H51B 0.9500 . ?
C52S C53S 1.3900 . ?
C52S H52A 0.9500 . ?
C53S C54S 1.3900 . ?
C53S H53B 0.9500 . ?
C54S C55S 1.3900 . ?
C54S H54B 0.9500 . ?
C55S H55B 0.9500 . ?
N1S C1S 1.322(8) . ?
N1S C5S 1.336(9) . ?
C1S C2S 1.365(10) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.378(11) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.371(11) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.379(11) . ?
C4S H4SA 0.9500 . ?
C5S H5SA 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O18 H18C N3S 0.893(19) 1.86(2) 2.747(6) 172(6) . yes
O18 H18D N4S 0.90(2) 1.85(3) 2.713(8) 160(6) . yes
O17 H17C O1 0.939(19) 1.95(3) 2.707(5) 137(4) 2_766 yes
O17 H17D N1S 0.937(18) 1.83(2) 2.754(7) 167(6) . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306689
