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#$Date: 2022-08-06 14:47:50 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710527.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_7710527
loop_
_publ_author_name
'Wang, Yunlu'
'Zhou, Yanyan'
'Yao, Zhiwei'
'Huang, Wenru'
'Gao, Ting'
'Yan, Pengfei'
'Li, Hongfeng'
_publ_section_title
;
 Asymmetric induction in quadruple-stranded europium(III) helicates and
 circularly polarized luminescence.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10973
_journal_page_last               10982
_journal_paper_doi               10.1039/d2dt01379g
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C146 H146 Eu2 F24 N6 O32 S4'
_chemical_formula_weight         3384.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-09 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.187(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7818(10)
_cell_length_b                   14.7271(5)
_cell_length_c                   39.6947(12)
_cell_measurement_temperature    150(2)
_cell_volume                     15178.8(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30117
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    0.977
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         15491
_refine_ls_number_restraints     796
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0824
_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)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7748
_reflns_number_total             15491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01379g2.cif
_cod_data_source_block           2022011303_auto
_cod_depositor_comments
'Adding full bibliography for 7710524--7710527.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7710527
_shelx_shelxl_version_number     2018/3
_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   0.891
_shelx_estimated_absorpt_t_max   0.907
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'
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 0.64333(2) 0.53465(3) 0.61838(2) 0.03368(15) Uani 1 1 d . . . . .
S1 S 0.6342(10) 0.1486(11) 0.4409(4) 0.036(3) Uani 0.56(6) 1 d . U P A 2
S2 S 0.5708(8) 0.824(2) 0.4153(6) 0.052(4) Uani 0.30(4) 1 d . U P B 2
O1 O 0.6137(2) 0.4236(4) 0.57346(13) 0.0325(13) Uani 1 1 d . . . . .
O4 O 0.6072(2) 0.6179(4) 0.56727(13) 0.0360(14) Uani 1 1 d . . . . .
O6 O 0.6133(2) 0.4046(4) 0.64321(12) 0.0393(15) Uani 1 1 d . . . . .
O8 O 0.5526(2) 0.5557(4) 0.61383(13) 0.0365(14) Uani 1 1 d . . . . .
O10 O 0.8595(2) 0.6714(4) 0.35028(13) 0.0418(15) Uani 1 1 d . . . . .
O12 O 0.7882(2) 0.6279(4) 0.38965(13) 0.0368(14) Uani 1 1 d . . . . .
O14 O 0.7881(2) 0.4375(4) 0.38617(13) 0.0404(15) Uani 1 1 d . . . . .
F1 F 0.4300(2) 0.5043(4) 0.56172(14) 0.0631(16) Uani 1 1 d . . . . .
O16 O 0.8027(2) 0.5116(4) 0.32422(13) 0.0438(16) Uani 1 1 d . . . . .
F4 F 0.5890(3) 0.1750(4) 0.65261(15) 0.076(2) Uani 1 1 d . . . . .
F6 F 0.7995(3) 0.8408(5) 0.29441(17) 0.102(3) Uani 1 1 d . . . . .
F8 F 0.8497(3) 0.7364(4) 0.28615(15) 0.091(2) Uani 1 1 d . . . . .
F10 F 0.8044(10) 0.4135(17) 0.2646(6) 0.058(4) Uani 0.40(2) 1 d . U P C 1
F12 F 0.5662(3) 0.2882(4) 0.67699(17) 0.104(3) Uani 1 1 d . . . . .
F3 F 0.8784(3) 0.8422(5) 0.3221(2) 0.104(3) Uani 1 1 d . . . . .
C1 C 0.7219(3) 0.3347(6) 0.38415(19) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.5645(3) 0.6183(6) 0.5457(2) 0.035(2) Uani 1 1 d . . . . .
F7 F 0.4465(2) 0.5725(6) 0.61001(18) 0.124(3) Uani 1 1 d . . . . .
C6 C 0.7538(3) 0.3921(6) 0.3669(2) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.8261(3) 0.7294(6) 0.3391(2) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.6180(3) 0.2919(6) 0.54013(17) 0.0235(18) Uani 1 1 d . . . . .
F2 F 0.4737(3) 0.4380(6) 0.60788(17) 0.107(3) Uani 1 1 d . . . . .
C12 C 0.6151(3) 0.3383(6) 0.57364(18) 0.0278(19) Uani 1 1 d . . . . .
F9 F 0.6442(3) 0.2524(5) 0.68777(16) 0.107(3) Uani 1 1 d . . . . .
C14 C 0.7173(3) 0.7259(6) 0.38491(18) 0.034(2) Uani 1 1 d . . . . .
F5 F 0.7349(6) 0.3572(13) 0.2603(3) 0.065(3) Uani 0.60(2) 1 d . U P C 2
C16 C 0.7390(3) 0.3175(6) 0.41918(19) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.770875 0.342453 0.431596 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5175(3) 0.5551(6) 0.5858(2) 0.037(2) Uani 1 1 d . . . . .
C20 C 0.5193(3) 0.5801(6) 0.5533(2) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.489459 0.571926 0.534837 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7654(3) 0.6978(6) 0.37525(19) 0.032(2) Uani 1 1 d . . . . .
C24 C 0.4308(4) 0.4205(7) 0.2913(2) 0.051(2) Uani 1 1 d . U . . .
C26 C 0.6127(3) 0.2838(6) 0.60296(18) 0.0308(19) Uani 1 1 d . . . . .
H26 H 0.612956 0.219576 0.600932 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7817(3) 0.7481(6) 0.3492(2) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.760758 0.796981 0.338265 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6991(3) 0.8142(7) 0.3822(2) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.717546 0.859982 0.373408 0.053 Uiso 1 1 calc R U . . .
N1 N 0.4189(3) 0.4981(6) 0.3029(2) 0.074(3) Uani 1 1 d . U . . .
H1A H 0.400826 0.538049 0.288402 0.088 Uiso 1 1 calc R U . . .
H1B H 0.428789 0.510641 0.325220 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6100(3) 0.3223(6) 0.6343(2) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.6645(3) 0.2287(6) 0.4193(2) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.6889(3) 0.6588(7) 0.3964(2) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.701401 0.598244 0.399240 0.063 Uiso 1 1 calc R U . . .
O18 O 0.8345(3) 0.0607(7) 0.3897(2) 0.110(2) Uani 1 1 d . U . . .
C38 C 0.7702(3) 0.4500(7) 0.3125(2) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.6259(3) 0.2107(6) 0.47814(19) 0.037(2) Uani 1 1 d . . . . .
C42 C 0.7446(3) 0.3913(7) 0.3298(2) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.720422 0.349590 0.316748 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5623(3) 0.6599(6) 0.5114(2) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.6256(3) 0.7710(7) 0.4023(2) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.7108(3) 0.2646(6) 0.4368(2) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.723534 0.253302 0.460956 0.052 Uiso 1 1 calc R U . . .
F11 F 0.7457(8) 0.5402(17) 0.2602(6) 0.075(4) Uani 0.40(2) 1 d . U P C 1
C50 C 0.6212(3) 0.3440(6) 0.5121(2) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.620836 0.408278 0.513987 0.047 Uiso 1 1 calc R U . . .
N3 N 0.4588(4) 0.3729(7) 0.3184(2) 0.078(2) Uani 1 1 d . U . . .
H3 H 0.461407 0.396154 0.339154 0.093 Uiso 1 1 calc R U . . .
N2 N 0.4198(4) 0.3939(7) 0.2614(2) 0.075(2) Uani 1 1 d . U . . .
H2 H 0.429873 0.337935 0.258854 0.090 Uiso 1 1 calc R U . . .
C52 C 0.6018(4) 0.2580(7) 0.6624(2) 0.050(3) Uani 1 1 d . . . . .
C54 C 0.6553(3) 0.8368(7) 0.3919(2) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.645112 0.898628 0.391495 0.058 Uiso 1 1 calc R U . . .
C56 C 0.5201(3) 0.7106(9) 0.4536(2) 0.071(4) Uani 1 1 d . . . . .
C58 C 0.6426(3) 0.6803(8) 0.4038(3) 0.065(3) Uani 1 1 d . . . . .
H58 H 0.622012 0.633557 0.409883 0.078 Uiso 1 1 calc R U . . .
C60 C 0.6250(3) 0.3052(6) 0.48119(19) 0.041(2) Uani 1 1 d . . . . .
H60 H 0.626969 0.342504 0.462052 0.049 Uiso 1 1 calc R U . . .
C62 C 0.4424(4) 0.5087(7) 0.1501(2) 0.053(3) Uani 1 1 d . U . . .
H62 H 0.429154 0.533834 0.127598 0.064 Uiso 1 1 calc R U . . .
C66 C 0.5659(4) 0.7422(7) 0.4490(2) 0.056(3) Uani 1 1 d . . . . .
O9 O 0.5932(4) 0.5764(7) 0.3223(2) 0.108(2) Uani 1 1 d . U . . .
C68 C 0.6762(4) 0.2977(8) 0.3671(2) 0.068(4) Uani 1 1 d . . . . .
H68 H 0.663636 0.308363 0.342879 0.081 Uiso 1 1 calc R U . . .
C70 C 0.6179(3) 0.1982(6) 0.5370(2) 0.044(2) Uani 1 1 d . . . . .
H70 H 0.615024 0.161187 0.556024 0.053 Uiso 1 1 calc R U . . .
C72 C 0.6222(4) 0.1581(7) 0.5059(2) 0.054(3) Uani 1 1 d . . . . .
H72 H 0.622430 0.093815 0.504026 0.065 Uiso 1 1 calc R U . . .
C74 C 0.8385(5) 0.7890(8) 0.3102(3) 0.067(4) Uani 1 1 d . . . . .
C76 C 0.4086(5) 0.4946(8) 0.1722(3) 0.081(4) Uani 1 1 d . U . . .
H76 H 0.373717 0.513934 0.165471 0.097 Uiso 1 1 calc R U . . .
C77 C 0.4651(4) 0.5182(8) 0.5901(3) 0.058(3) Uani 1 1 d . . . . .
C39 C 0.5199(3) 0.6691(8) 0.4853(2) 0.061(3) Uani 1 1 d . . . . .
H39 H 0.488181 0.646302 0.488540 0.073 Uiso 1 1 calc R U . . .
O5 O 0.5713(4) 0.7067(6) 0.2695(2) 0.105(2) Uani 1 1 d . U . . .
C5 C 0.3428(4) 0.3954(9) 0.2128(3) 0.083(4) Uani 1 1 d . U . . .
H5A H 0.323569 0.436122 0.194651 0.125 Uiso 1 1 calc R U . . .
H5B H 0.323218 0.385967 0.230357 0.125 Uiso 1 1 calc R U . . .
H5C H 0.348137 0.336958 0.202398 0.125 Uiso 1 1 calc R U . . .
C41 C 0.3935(4) 0.4366(9) 0.2293(3) 0.078(4) Uani 1 1 d . U . . .
H41 H 0.385088 0.499074 0.236199 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4279(4) 0.4518(7) 0.2042(2) 0.058(3) Uani 1 1 d . U . . .
C43 C 0.6082(3) 0.6938(8) 0.5057(2) 0.068(4) Uani 1 1 d . . . . .
H43 H 0.639249 0.687395 0.523265 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6469(3) 0.2438(8) 0.3846(2) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.615112 0.218297 0.372277 0.075 Uiso 1 1 calc R U . . .
O11 O 0.7305(4) 0.0331(7) 0.3557(3) 0.124(3) Uani 1 1 d . U . . .
C45 C 0.4947(4) 0.2421(8) 0.3503(3) 0.082(4) Uani 1 1 d . U . . .
H45A H 0.507173 0.180232 0.348279 0.123 Uiso 1 1 calc R U . . .
H45B H 0.462682 0.239639 0.358028 0.123 Uiso 1 1 calc R U . . .
H45C H 0.520742 0.276097 0.367304 0.123 Uiso 1 1 calc R U . . .
C23 C 0.4853(5) 0.2867(10) 0.3169(3) 0.093(4) Uani 1 1 d . U . . .
H23 H 0.459162 0.247662 0.301087 0.112 Uiso 1 1 calc R U . . .
C47 C 0.5140(5) 0.4546(8) 0.1925(3) 0.079(4) Uani 1 1 d . U . . .
H47 H 0.550137 0.445484 0.200201 0.094 Uiso 1 1 calc R U . . .
C3 C 0.7588(5) 0.4419(9) 0.2730(3) 0.067(3) Uani 1 1 d . U . . .
C49 C 0.4923(5) 0.4874(8) 0.1601(3) 0.078(4) Uani 1 1 d . U . . .
H49 H 0.513338 0.495369 0.144251 0.094 Uiso 1 1 calc R U . . .
O3 O 0.4921(5) 0.0951(9) 0.4181(3) 0.161(3) Uani 1 1 d . U . . .
C25 C 0.4810(5) 0.4346(9) 0.2141(3) 0.084(4) Uani 1 1 d . U . . .
H25 H 0.495155 0.408596 0.236309 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5442(3) 0.2086(5) 0.2861(2) 0.098(4) Uani 1 1 d G U . . .
H13 H 0.525547 0.154302 0.287191 0.117 Uiso 1 1 calc R U . . .
C55 C 0.5850(3) 0.2085(5) 0.2702(2) 0.115(5) Uani 1 1 d G U . . .
H55 H 0.594174 0.154047 0.260329 0.137 Uiso 1 1 calc R U . . .
C59 C 0.6124(3) 0.2879(7) 0.26866(18) 0.081(4) Uani 1 1 d G U . . .
H59 H 0.640239 0.287817 0.257750 0.097 Uiso 1 1 calc R U . . .
C27 C 0.5990(3) 0.3675(5) 0.2831(2) 0.085(4) Uani 1 1 d G U . . .
H27 H 0.617678 0.421844 0.282032 0.102 Uiso 1 1 calc R U . . .
C51 C 0.5582(3) 0.3677(5) 0.29904(19) 0.110(5) Uani 1 1 d G U . . .
H51 H 0.549052 0.422101 0.308894 0.132 Uiso 1 1 calc R U . . .
C64 C 0.5308(3) 0.2882(6) 0.30057(17) 0.058(3) Uani 1 1 d G U . . .
C53 C 0.6093(4) 0.7356(8) 0.4756(3) 0.077(4) Uani 1 1 d . . . . .
H53 H 0.640723 0.760724 0.472758 0.093 Uiso 1 1 calc R U . . .
O13 O 0.4362(5) 0.0257(9) 0.4616(3) 0.166(3) Uani 1 1 d . U . . .
C7 C 0.6296(6) 0.6056(11) 0.3041(3) 0.119(3) Uani 1 1 d . U . . .
H7A H 0.650697 0.654807 0.317503 0.142 Uiso 1 1 calc R U . . .
H7B H 0.652989 0.554413 0.302687 0.142 Uiso 1 1 calc R U . . .
C57 C 0.8181(6) 0.0293(11) 0.3550(4) 0.116(3) Uani 1 1 d . U . . .
H57A H 0.818076 -0.037923 0.354988 0.139 Uiso 1 1 calc R U . . .
H57B H 0.843107 0.049703 0.341839 0.139 Uiso 1 1 calc R U . . .
C29 C 0.7990(6) 0.0292(11) 0.4071(4) 0.119(3) Uani 1 1 d . U . . .
H29A H 0.808575 0.050260 0.431545 0.143 Uiso 1 1 calc R U . . .
H29B H 0.798827 -0.038029 0.407122 0.143 Uiso 1 1 calc R U . . .
C15 C 0.4629(7) 0.1508(12) 0.4327(5) 0.159(4) Uani 1 1 d . U . . .
H15A H 0.451502 0.203655 0.417307 0.191 Uiso 1 1 calc R U . . .
H15B H 0.483682 0.173551 0.455251 0.191 Uiso 1 1 calc R U . . .
C61 C 0.5103(8) 0.0204(13) 0.4404(5) 0.164(4) Uani 1 1 d . U . . .
H61A H 0.531443 -0.019745 0.429376 0.196 Uiso 1 1 calc R U . . .
H61B H 0.532401 0.042800 0.462575 0.196 Uiso 1 1 calc R U . . .
C31 C 0.7468(6) 0.0640(11) 0.3895(4) 0.116(3) Uani 1 1 d . U . . .
H31A H 0.721834 0.044516 0.402788 0.139 Uiso 1 1 calc R U . . .
H31B H 0.747495 0.131196 0.389426 0.139 Uiso 1 1 calc R U . . .
C63 C 0.6087(6) 0.6360(11) 0.2717(3) 0.116(3) Uani 1 1 d . U . . .
H63A H 0.592160 0.584177 0.257261 0.139 Uiso 1 1 calc R U . . .
H63B H 0.636665 0.658597 0.261581 0.139 Uiso 1 1 calc R U . . .
O7 O 0.7222(10) 0.8586(17) 0.5087(9) 0.130(5) Uani 0.5 1 d . U P D -1
C2 C 0.7921(16) 0.906(3) 0.4876(14) 0.128(5) Uani 0.5 1 d . U P D -1
H2A H 0.814489 0.898007 0.511315 0.154 Uiso 0.5 1 calc R U P D -1
H2B H 0.812930 0.891206 0.470927 0.154 Uiso 0.5 1 calc R U P D -1
C65 C 0.5551(6) 0.6388(11) 0.3191(3) 0.118(3) Uani 1 1 d D U . . .
H65A H 0.569003 0.688873 0.335339 0.142 Uiso 1 1 calc R U . . .
H65B H 0.527285 0.610022 0.327783 0.142 Uiso 1 1 calc R U . . .
C33 C 0.7682(6) 0.0608(11) 0.3378(4) 0.126(3) Uani 1 1 d . U . . .
H33A H 0.758845 0.036439 0.313788 0.151 Uiso 1 1 calc R U . . .
H33B H 0.768628 0.127857 0.336313 0.151 Uiso 1 1 calc R U . . .
C67 C 0.5321(5) 0.6784(10) 0.2875(3) 0.119(3) Uani 1 1 d D U . . .
H67A H 0.511740 0.731865 0.291320 0.142 Uiso 1 1 calc R U . . .
H67B H 0.508277 0.634434 0.272879 0.142 Uiso 1 1 calc R U . . .
C17 C 0.4208(8) 0.1047(13) 0.4376(5) 0.169(4) Uani 1 1 d . U . . .
H17A H 0.400048 0.082717 0.414928 0.203 Uiso 1 1 calc R U . . .
H17B H 0.399151 0.146526 0.447440 0.203 Uiso 1 1 calc R U . . .
C69 C 0.4692(8) -0.0288(12) 0.4469(5) 0.166(4) Uani 1 1 d . U . . .
H69A H 0.482774 -0.079325 0.462950 0.199 Uiso 1 1 calc R U . . .
H69B H 0.448989 -0.055415 0.424835 0.199 Uiso 1 1 calc R U . . .
O15 O 0.7787(9) 0.5425(16) 0.4737(6) 0.143(5) Uani 0.5 1 d D U P E 2
C35 C 0.7288(6) 0.470(2) 0.5090(6) 0.154(5) Uani 0.5 1 d D U P F 1
H35A H 0.710181 0.411144 0.505596 0.184 Uiso 0.5 1 d R U P F 1
H35B H 0.736361 0.487134 0.533816 0.184 Uiso 0.5 1 d R U P F 1
C71 C 0.7256(8) 0.617(2) 0.5060(9) 0.150(6) Uani 0.5 1 d D U P F 1
H71A H 0.732591 0.607247 0.531439 0.181 Uiso 0.5 1 calc R U P F 1
H71B H 0.706293 0.673898 0.499772 0.181 Uiso 0.5 1 calc R U P F 1
O2 O 0.7795(9) 0.9864(17) 0.4839(8) 0.130(5) Uani 0.5 1 d . U P D -1
C9 C 0.6964(14) 0.941(2) 0.4900(11) 0.131(5) Uani 0.5 1 d . U P D -1
H9A H 0.663709 0.955203 0.496292 0.157 Uiso 0.5 1 calc R U P D -1
H9B H 0.689703 0.934230 0.464433 0.157 Uiso 0.5 1 calc R U P D -1
C73 C 0.7473(16) 0.838(2) 0.4826(10) 0.131(5) Uani 0.5 1 d . U P D -1
H73A H 0.723629 0.845605 0.459300 0.157 Uiso 0.5 1 calc R U P D -1
H73B H 0.760386 0.775099 0.484926 0.157 Uiso 0.5 1 calc R U P D -1
C37 C 0.7412(17) 1.021(2) 0.5048(14) 0.130(6) Uani 0.5 1 d . U P D -1
H37A H 0.728600 1.082912 0.498155 0.156 Uiso 0.5 1 calc R U P D -1
H37B H 0.755501 1.016922 0.530233 0.156 Uiso 0.5 1 calc R U P D -1
O17 O 0.6978(8) 0.5394(17) 0.4870(6) 0.158(5) Uani 0.5 1 d D U P F 1
C75 C 0.7765(6) 0.4678(18) 0.4976(8) 0.153(5) Uani 0.5 1 d D U P E 2
H75A H 0.800842 0.477984 0.520457 0.183 Uiso 0.5 1 d R U P E 2
H75B H 0.784602 0.409384 0.487796 0.183 Uiso 0.5 1 d R U P E 2
C19 C 0.7375(10) 0.5986(18) 0.4804(3) 0.154(5) Uani 0.5 1 d D U P E 2
H19A H 0.703390 0.568641 0.474220 0.185 Uiso 0.5 1 calc R U P E 2
H19B H 0.735699 0.659666 0.469717 0.185 Uiso 0.5 1 calc R U P E 2
S3 S 0.5628(4) 0.7897(12) 0.4069(3) 0.054(3) Uani 0.70(4) 1 d . U P B 1
S4 S 0.6188(10) 0.1643(17) 0.4366(6) 0.039(3) Uani 0.44(6) 1 d . U P A 1
F13 F 0.7165(9) 0.406(2) 0.2584(5) 0.073(4) Uani 0.40(2) 1 d . U P C 1
F14 F 0.7969(7) 0.4467(13) 0.2591(4) 0.064(3) Uani 0.60(2) 1 d . U P C 2
F15 F 0.7294(7) 0.5033(13) 0.2575(4) 0.083(4) Uani 0.60(2) 1 d . U P C 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
O4 Eu1 O14 114.17(18) . 2_656 ?
O4 Eu1 O12 75.66(18) . 2_656 ?
O14 Eu1 O12 72.6(2) 2_656 2_656 ?
O4 Eu1 O10 87.19(19) . 2_656 ?
O14 Eu1 O10 132.5(2) 2_656 2_656 ?
O12 Eu1 O10 72.85(18) 2_656 2_656 ?
O4 Eu1 O6 131.51(19) . . ?
O14 Eu1 O6 83.85(19) 2_656 . ?
O12 Eu1 O6 150.6(2) 2_656 . ?
O10 Eu1 O6 114.02(17) 2_656 . ?
O4 Eu1 O16 155.6(2) . 2_656 ?
O14 Eu1 O16 71.94(18) 2_656 2_656 ?
O12 Eu1 O16 84.54(19) 2_656 2_656 ?
O10 Eu1 O16 73.3(2) 2_656 2_656 ?
O6 Eu1 O16 71.3(2) . 2_656 ?
O4 Eu1 O1 74.03(19) . . ?
O14 Eu1 O1 69.78(18) 2_656 . ?
O12 Eu1 O1 114.75(17) 2_656 . ?
O10 Eu1 O1 156.4(2) 2_656 . ?
O6 Eu1 O1 71.16(17) . . ?
O16 Eu1 O1 128.2(2) 2_656 . ?
O4 Eu1 O8 71.08(17) . . ?
O14 Eu1 O8 149.0(2) 2_656 . ?
O12 Eu1 O8 135.44(19) 2_656 . ?
O10 Eu1 O8 76.67(19) 2_656 . ?
O6 Eu1 O8 72.44(19) . . ?
O16 Eu1 O8 116.71(17) 2_656 . ?
O1 Eu1 O8 83.61(18) . . ?
C34 S1 C40 103.0(8) . . ?
C66 S2 C46 97.8(11) . . ?
C12 O1 Eu1 132.2(5) . . ?
C4 O4 Eu1 134.8(5) . . ?
C32 O6 Eu1 131.6(4) . . ?
C18 O8 Eu1 125.5(4) . . ?
C8 O10 Eu1 131.2(5) . 2_656 ?
C22 O12 Eu1 135.8(5) . 2_656 ?
C6 O14 Eu1 138.6(5) . 2_656 ?
C38 O16 Eu1 130.5(5) . 2_656 ?
C68 C1 C16 117.7(7) . . ?
C68 C1 C6 123.2(7) . . ?
C16 C1 C6 119.0(7) . . ?
O4 C4 C20 122.2(7) . . ?
O4 C4 C44 117.1(7) . . ?
C20 C4 C44 120.6(8) . . ?
O14 C6 C42 123.7(7) . . ?
O14 C6 C1 116.5(7) . . ?
C42 C6 C1 119.9(7) . . ?
O10 C8 C28 129.4(8) . . ?
O10 C8 C74 112.9(7) . . ?
C28 C8 C74 117.6(8) . . ?
C50 C10 C70 118.9(7) . . ?
C50 C10 C12 119.2(7) . . ?
C70 C10 C12 121.9(7) . . ?
O1 C12 C26 124.0(7) . . ?
O1 C12 C10 117.0(7) . . ?
C26 C12 C10 119.0(7) . . ?
C30 C14 C36 118.9(8) . . ?
C30 C14 C22 123.4(8) . . ?
C36 C14 C22 117.7(8) . . ?
C1 C16 C48 121.7(8) . . ?
C1 C16 H16 119.1 . . ?
C48 C16 H16 119.1 . . ?
O8 C18 C20 130.0(8) . . ?
O8 C18 C77 113.7(7) . . ?
C20 C18 C77 116.3(8) . . ?
C18 C20 C4 122.3(8) . . ?
C18 C20 H20 118.8 . . ?
C4 C20 H20 118.8 . . ?
O12 C22 C28 123.5(7) . . ?
O12 C22 C14 117.7(7) . . ?
C28 C22 C14 118.7(8) . . ?
N2 C24 N1 127.3(11) . . ?
N2 C24 N3 124.4(11) . . ?
N1 C24 N3 108.3(9) . . ?
C32 C26 C12 121.7(8) . . ?
C32 C26 H26 119.2 . . ?
C12 C26 H26 119.2 . . ?
C8 C28 C22 123.3(8) . . ?
C8 C28 H28 118.3 . . ?
C22 C28 H28 118.3 . . ?
C54 C30 C14 121.2(8) . . ?
C54 C30 H30 119.4 . . ?
C14 C30 H30 119.4 . . ?
C24 N1 H1A 120.0 . . ?
C24 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
O6 C32 C26 129.1(7) . . ?
O6 C32 C52 113.9(7) . . ?
C26 C32 C52 117.0(8) . . ?
C11 C34 C48 119.9(8) . . ?
C11 C34 S1 121.0(9) . . ?
C48 C34 S1 118.4(10) . . ?
C11 C34 S4 111.8(10) . . ?
C48 C34 S4 128.3(10) . . ?
C58 C36 C14 120.0(9) . . ?
C58 C36 H36 120.0 . . ?
C14 C36 H36 120.0 . . ?
C29 O18 C57 106.9(10) . . ?
O16 C38 C42 130.2(8) . . ?
O16 C38 C3 112.4(8) . . ?
C42 C38 C3 117.5(9) . . ?
C72 C40 C60 119.1(7) . . ?
C72 C40 S4 121.6(11) . . ?
C60 C40 S4 118.0(11) . . ?
C72 C40 S1 115.0(9) . . ?
C60 C40 S1 125.9(8) . . ?
C38 C42 C6 121.6(8) . . ?
C38 C42 H42 119.2 . . ?
C6 C42 H42 119.2 . . ?
C39 C44 C43 116.7(8) . . ?
C39 C44 C4 125.9(8) . . ?
C43 C44 C4 117.3(8) . . ?
C54 C46 C58 118.3(8) . . ?
C54 C46 S3 123.9(9) . . ?
C58 C46 S3 116.9(9) . . ?
C54 C46 S2 110.3(12) . . ?
C58 C46 S2 131.2(11) . . ?
C34 C48 C16 119.7(8) . . ?
C34 C48 H48 120.1 . . ?
C16 C48 H48 120.1 . . ?
C10 C50 C60 121.5(8) . . ?
C10 C50 H50 119.3 . . ?
C60 C50 H50 119.3 . . ?
C24 N3 C23 127.0(10) . . ?
C24 N3 H3 116.5 . . ?
C23 N3 H3 116.5 . . ?
C24 N2 C41 132.1(11) . . ?
C24 N2 H2 113.9 . . ?
C41 N2 H2 113.9 . . ?
F4 C52 F12 106.5(8) . . ?
F4 C52 F9 106.3(9) . . ?
F12 C52 F9 105.4(8) . . ?
F4 C52 C32 116.2(8) . . ?
F12 C52 C32 111.5(8) . . ?
F9 C52 C32 110.3(8) . . ?
C30 C54 C46 120.9(9) . . ?
C30 C54 H54 119.6 . . ?
C46 C54 H54 119.6 . . ?
C66 C56 C39 118.0(9) . . ?
C36 C58 C46 120.5(9) . . ?
C36 C58 H58 119.8 . . ?
C46 C58 H58 119.8 . . ?
C50 C60 C40 119.8(7) . . ?
C50 C60 H60 120.1 . . ?
C40 C60 H60 120.1 . . ?
C49 C62 C76 121.5(11) . . ?
C49 C62 H62 119.3 . . ?
C76 C62 H62 119.3 . . ?
C56 C66 C53 119.7(8) . . ?
C56 C66 S3 114.8(8) . . ?
C53 C66 S3 125.5(9) . . ?
C56 C66 S2 123.4(10) . . ?
C53 C66 S2 114.2(12) . . ?
C65 O9 C7 110.0(11) . . ?
C1 C68 C11 121.3(8) . . ?
C1 C68 H68 119.3 . . ?
C11 C68 H68 119.3 . . ?
C10 C70 C72 120.1(8) . . ?
C10 C70 H70 119.9 . . ?
C72 C70 H70 119.9 . . ?
C40 C72 C70 120.6(9) . . ?
C40 C72 H72 119.7 . . ?
C70 C72 H72 119.7 . . ?
F3 C74 F8 107.6(9) . . ?
F3 C74 F6 107.7(10) . . ?
F8 C74 F6 106.8(10) . . ?
F3 C74 C8 112.0(10) . . ?
F8 C74 C8 109.4(9) . . ?
F6 C74 C8 113.0(9) . . ?
C21 C76 C62 118.5(11) . . ?
C21 C76 H76 120.8 . . ?
C62 C76 H76 120.8 . . ?
F1 C77 F7 108.6(9) . . ?
F1 C77 F2 107.9(9) . . ?
F7 C77 F2 105.0(8) . . ?
F1 C77 C18 116.3(7) . . ?
F7 C77 C18 110.0(9) . . ?
F2 C77 C18 108.4(8) . . ?
C44 C39 C56 123.3(8) . . ?
C44 C39 H39 118.4 . . ?
C56 C39 H39 118.4 . . ?
C63 O5 C67 109.7(10) . . ?
C41 C5 H5A 109.5 . . ?
C41 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C41 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C41 C5 114.1(10) . . ?
N2 C41 C21 113.3(9) . . ?
C5 C41 C21 113.7(10) . . ?
N2 C41 H41 104.8 . . ?
C5 C41 H41 104.8 . . ?
C21 C41 H41 104.8 . . ?
C76 C21 C25 117.4(10) . . ?
C76 C21 C41 120.6(10) . . ?
C25 C21 C41 121.4(9) . . ?
C53 C43 C44 121.2(9) . . ?
C53 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C34 C11 C68 119.6(8) . . ?
C34 C11 H11 120.2 . . ?
C68 C11 H11 120.2 . . ?
C31 O11 C33 107.2(11) . . ?
C23 C45 H45A 109.5 . . ?
C23 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C23 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C23 N3 109.6(9) . . ?
C45 C23 C64 114.9(9) . . ?
N3 C23 C64 117.0(11) . . ?
C45 C23 H23 104.6 . . ?
N3 C23 H23 104.6 . . ?
C64 C23 H23 104.6 . . ?
C49 C47 C25 117.6(12) . . ?
C49 C47 H47 121.2 . . ?
C25 C47 H47 121.2 . . ?
F15 C3 F14 102.8(12) . . ?
F13 C3 F10 120.1(19) . . ?
F15 C3 F5 106.5(11) . . ?
F14 C3 F5 103.4(12) . . ?
F15 C3 C38 112.9(12) . . ?
F13 C3 C38 116.0(12) . . ?
F14 C3 C38 117.3(11) . . ?
F10 C3 C38 107.3(13) . . ?
F5 C3 C38 112.9(10) . . ?
F13 C3 F11 98.1(15) . . ?
F10 C3 F11 109.9(13) . . ?
C38 C3 F11 103.7(12) . . ?
C62 C49 C47 122.0(11) . . ?
C62 C49 H49 119.0 . . ?
C47 C49 H49 119.0 . . ?
C15 O3 C61 110.5(13) . . ?
C21 C25 C47 122.5(11) . . ?
C21 C25 H25 118.8 . . ?
C47 C25 H25 118.8 . . ?
C55 C13 C64 120.0 . . ?
C55 C13 H13 120.0 . . ?
C64 C13 H13 120.0 . . ?
C13 C55 C59 120.0 . . ?
C13 C55 H55 120.0 . . ?
C59 C55 H55 120.0 . . ?
C55 C59 C27 120.0 . . ?
C55 C59 H59 120.0 . . ?
C27 C59 H59 120.0 . . ?
C59 C27 C51 120.0 . . ?
C59 C27 H27 120.0 . . ?
C51 C27 H27 120.0 . . ?
C64 C51 C27 120.0 . . ?
C64 C51 H51 120.0 . . ?
C27 C51 H51 120.0 . . ?
C51 C64 C13 120.0 . . ?
C51 C64 C23 121.3(8) . . ?
C13 C64 C23 118.7(8) . . ?
C43 C53 C66 121.0(9) . . ?
C43 C53 H53 119.5 . . ?
C66 C53 H53 119.5 . . ?
C69 O13 C17 106.2(12) . . ?
C63 C7 O9 114.3(13) . . ?
C63 C7 H7A 108.7 . . ?
O9 C7 H7A 108.7 . . ?
C63 C7 H7B 108.7 . . ?
O9 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O18 C57 C33 113.0(13) . . ?
O18 C57 H57A 109.0 . . ?
C33 C57 H57A 109.0 . . ?
O18 C57 H57B 109.0 . . ?
C33 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O18 C29 C31 109.2(13) . . ?
O18 C29 H29A 109.8 . . ?
C31 C29 H29A 109.8 . . ?
O18 C29 H29B 109.8 . . ?
C31 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O3 C15 C17 109.9(16) . . ?
O3 C15 H15A 109.7 . . ?
C17 C15 H15A 109.7 . . ?
O3 C15 H15B 109.7 . . ?
C17 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C69 C61 O3 110.5(18) . . ?
C69 C61 H61A 109.5 . . ?
O3 C61 H61A 109.5 . . ?
C69 C61 H61B 109.5 . . ?
O3 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
O11 C31 C29 112.2(12) . . ?
O11 C31 H31A 109.2 . . ?
C29 C31 H31A 109.2 . . ?
O11 C31 H31B 109.2 . . ?
C29 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C7 C63 O5 114.8(12) . . ?
C7 C63 H63A 108.6 . . ?
O5 C63 H63A 108.6 . . ?
C7 C63 H63B 108.6 . . ?
O5 C63 H63B 108.6 . . ?
H63A C63 H63B 107.5 . . ?
C73 O7 C9 93(3) . . ?
O2 C2 C73 115(4) . . ?
O2 C2 H2A 108.5 . . ?
C73 C2 H2A 108.5 . . ?
O2 C2 H2B 108.5 . . ?
C73 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O9 C65 C67 121.9(12) . . ?
O9 C65 H65A 106.8 . . ?
C67 C65 H65A 106.8 . . ?
O9 C65 H65B 106.8 . . ?
C67 C65 H65B 106.8 . . ?
H65A C65 H65B 106.7 . . ?
C57 C33 O11 111.3(14) . . ?
C57 C33 H33A 109.4 . . ?
O11 C33 H33A 109.4 . . ?
C57 C33 H33B 109.4 . . ?
O11 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C65 C67 O5 110.3(12) . . ?
C65 C67 H67A 109.6 . . ?
O5 C67 H67A 109.6 . . ?
C65 C67 H67B 109.6 . . ?
O5 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C15 C17 O13 111.7(18) . . ?
C15 C17 H17A 109.3 . . ?
O13 C17 H17A 109.3 . . ?
C15 C17 H17B 109.3 . . ?
O13 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C61 C69 O13 112.5(16) . . ?
C61 C69 H69A 109.1 . . ?
O13 C69 H69A 109.1 . . ?
C61 C69 H69B 109.1 . . ?
O13 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C19 O15 C75 98.9(11) . . ?
O17 C35 C35 95.9(14) . 2_656 ?
O17 C35 H35A 109.7 . . ?
C35 C35 H35A 110.7 2_656 . ?
O17 C35 H35B 111.2 . . ?
C35 C35 H35B 119.0 2_656 . ?
H35A C35 H35B 109.5 . . ?
O17 C71 C71 102(2) . 2_656 ?
O17 C71 H71A 111.3 . . ?
C71 C71 H71A 111.3 2_656 . ?
O17 C71 H71B 111.3 . . ?
C71 C71 H71B 111.3 2_656 . ?
H71A C71 H71B 109.2 . . ?
C2 O2 C37 117(3) . . ?
O7 C9 C37 101(3) . . ?
O7 C9 H9A 111.6 . . ?
C37 C9 H9A 111.6 . . ?
O7 C9 H9B 111.6 . . ?
C37 C9 H9B 111.6 . . ?
H9A C9 H9B 109.4 . . ?
O7 C73 C2 105(3) . . ?
O7 C73 H73A 110.7 . . ?
C2 C73 H73A 110.7 . . ?
O7 C73 H73B 110.7 . . ?
C2 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
O2 C37 C9 95(3) . . ?
O2 C37 H37A 112.7 . . ?
C9 C37 H37A 112.7 . . ?
O2 C37 H37B 112.7 . . ?
C9 C37 H37B 112.7 . . ?
H37A C37 H37B 110.1 . . ?
C71 O17 C35 95(3) . . ?
O15 C75 H75A 110.9 . . ?
C75 C75 H75A 108.8 2_656 . ?
O15 C75 H75B 110.4 . . ?
C75 C75 H75B 111.2 2_656 . ?
H75A C75 H75B 109.5 . . ?
O15 C19 H19A 113.4 . . ?
C19 C19 H19A 113.4 2_656 . ?
O15 C19 H19B 113.4 . . ?
C19 C19 H19B 113.4 2_656 . ?
H19A C19 H19B 110.7 . . ?
C46 S3 C66 102.0(6) . . ?
C40 S4 C34 103.1(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 O4 2.365(5) . ?
Eu1 O14 2.370(5) 2_656 ?
Eu1 O12 2.373(5) 2_656 ?
Eu1 O10 2.378(6) 2_656 ?
Eu1 O6 2.382(6) . ?
Eu1 O16 2.404(6) 2_656 ?
Eu1 O1 2.406(5) . ?
Eu1 O8 2.411(5) . ?
S1 C34 1.771(17) . ?
S1 C40 1.796(16) . ?
S2 C66 1.82(2) . ?
S2 C46 1.84(2) . ?
O1 C12 1.258(9) . ?
O4 C4 1.248(9) . ?
O6 C32 1.261(10) . ?
O8 C18 1.268(10) . ?
O10 C8 1.238(9) . ?
O12 C22 1.261(9) . ?
O14 C6 1.238(9) . ?
F1 C77 1.296(11) . ?
O16 C38 1.265(10) . ?
F4 C52 1.302(11) . ?
F6 C74 1.322(12) . ?
F8 C74 1.319(11) . ?
F10 C3 1.41(3) . ?
F12 C52 1.310(10) . ?
F3 C74 1.317(14) . ?
C1 C68 1.359(11) . ?
C1 C16 1.377(10) . ?
C1 C6 1.484(10) . ?
C4 C20 1.433(10) . ?
C4 C44 1.481(10) . ?
F7 C77 1.306(11) . ?
C6 C42 1.431(10) . ?
C8 C28 1.373(11) . ?
C8 C74 1.544(12) . ?
C10 C50 1.372(10) . ?
C10 C70 1.385(11) . ?
C10 C12 1.514(9) . ?
F2 C77 1.366(12) . ?
C12 C26 1.428(10) . ?
F9 C52 1.324(12) . ?
C14 C30 1.384(12) . ?
C14 C36 1.390(11) . ?
C14 C22 1.490(10) . ?
F5 C3 1.435(18) . ?
C16 C48 1.387(10) . ?
C16 H16 0.9500 . ?
C18 C20 1.354(10) . ?
C18 C77 1.553(12) . ?
C20 H20 0.9500 . ?
C22 C28 1.424(10) . ?
C24 N2 1.218(11) . ?
C24 N1 1.300(12) . ?
C24 N3 1.345(12) . ?
C26 C32 1.383(10) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C30 C54 1.363(10) . ?
C30 H30 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C32 C52 1.519(11) . ?
C34 C11 1.357(11) . ?
C34 C48 1.371(11) . ?
C34 S4 1.81(2) . ?
C36 C58 1.378(11) . ?
C36 H36 0.9500 . ?
O18 C29 1.385(13) . ?
O18 C57 1.418(14) . ?
C38 C42 1.384(11) . ?
C38 C3 1.527(12) . ?
C40 C72 1.371(11) . ?
C40 C60 1.397(12) . ?
C40 S4 1.75(2) . ?
C42 H42 0.9500 . ?
C44 C39 1.343(11) . ?
C44 C43 1.398(11) . ?
C46 C54 1.379(12) . ?
C46 C58 1.408(14) . ?
C46 S3 1.757(11) . ?
C48 H48 0.9500 . ?
F11 C3 1.55(3) . ?
C50 C60 1.379(10) . ?
C50 H50 0.9500 . ?
N3 C23 1.463(13) . ?
N3 H3 0.8800 . ?
N2 C41 1.440(12) . ?
N2 H2 0.8800 . ?
C54 H54 0.9500 . ?
C56 C66 1.365(12) . ?
C56 C39 1.401(11) . ?
C58 H58 0.9500 . ?
C60 H60 0.9500 . ?
C62 C49 1.335(14) . ?
C62 C76 1.425(13) . ?
C62 H62 0.9500 . ?
C66 C53 1.367(13) . ?
C66 S3 1.798(11) . ?
O9 C65 1.356(14) . ?
O9 C7 1.417(13) . ?
C68 C11 1.413(12) . ?
C68 H68 0.9500 . ?
C70 C72 1.397(10) . ?
C70 H70 0.9500 . ?
C72 H72 0.9500 . ?
C76 C21 1.397(14) . ?
C76 H76 0.9500 . ?
C39 H39 0.9500 . ?
O5 C63 1.433(14) . ?
O5 C67 1.467(13) . ?
C5 C41 1.485(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 C21 1.532(13) . ?
C41 H41 1.0000 . ?
C21 C25 1.402(14) . ?
C43 C53 1.351(11) . ?
C43 H43 0.9500 . ?
C11 H11 0.9500 . ?
O11 C31 1.381(14) . ?
O11 C33 1.431(14) . ?
C45 C23 1.446(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 C64 1.516(12) . ?
C23 H23 1.0000 . ?
C47 C49 1.363(15) . ?
C47 C25 1.406(13) . ?
C47 H47 0.9500 . ?
C3 F15 1.256(18) . ?
C3 F13 1.26(2) . ?
C3 F14 1.28(2) . ?
C49 H49 0.9500 . ?
O3 C15 1.356(16) . ?
O3 C61 1.42(2) . ?
C25 H25 0.9500 . ?
C13 C55 1.3900 . ?
C13 C64 1.3900 . ?
C13 H13 0.9500 . ?
C55 C59 1.3900 . ?
C55 H55 0.9500 . ?
C59 C27 1.3900 . ?
C59 H59 0.9500 . ?
C27 C51 1.3900 . ?
C27 H27 0.9500 . ?
C51 C64 1.3900 . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
O13 C69 1.420(17) . ?
O13 C17 1.50(2) . ?
C7 C63 1.348(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C57 C33 1.421(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C29 C31 1.493(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C15 C17 1.371(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C61 C69 1.395(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O7 C73 1.40(3) . ?
O7 C9 1.50(4) . ?
C2 O2 1.23(5) . ?
C2 C73 1.54(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C65 C67 1.384(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O15 C19 1.455(14) . ?
O15 C75 1.465(14) . ?
C35 O17 1.465(14) . ?
C35 C35 1.483(19) 2_656 ?
C35 H35A 0.9898 . ?
C35 H35B 0.9898 . ?
C71 O17 1.464(14) . ?
C71 C71 1.496(19) 2_656 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O2 C37 1.55(4) . ?
C9 C37 1.67(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C75 C75 1.475(19) 2_656 ?
C75 H75A 0.9900 . ?
C75 H75B 0.9901 . ?
C19 C19 1.536(19) 2_656 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O4 C4 C20 18.5(12) . . . . ?
Eu1 O4 C4 C44 -161.1(5) . . . . ?
Eu1 O14 C6 C42 -3.7(15) 2_656 . . . ?
Eu1 O14 C6 C1 175.0(5) 2_656 . . . ?
C68 C1 C6 O14 164.5(9) . . . . ?
C16 C1 C6 O14 -15.6(12) . . . . ?
C68 C1 C6 C42 -16.7(14) . . . . ?
C16 C1 C6 C42 163.2(8) . . . . ?
Eu1 O10 C8 C28 20.8(15) 2_656 . . . ?
Eu1 O10 C8 C74 -160.6(7) 2_656 . . . ?
Eu1 O1 C12 C26 31.3(11) . . . . ?
Eu1 O1 C12 C10 -150.4(5) . . . . ?
C50 C10 C12 O1 2.7(10) . . . . ?
C70 C10 C12 O1 -177.8(7) . . . . ?
C50 C10 C12 C26 -178.8(7) . . . . ?
C70 C10 C12 C26 0.6(11) . . . . ?
C68 C1 C16 C48 -0.2(14) . . . . ?
C6 C1 C16 C48 179.8(8) . . . . ?
Eu1 O8 C18 C20 -30.6(13) . . . . ?
Eu1 O8 C18 C77 148.3(6) . . . . ?
O8 C18 C20 C4 -3.4(15) . . . . ?
C77 C18 C20 C4 177.7(8) . . . . ?
O4 C4 C20 C18 11.5(13) . . . . ?
C44 C4 C20 C18 -168.9(8) . . . . ?
Eu1 O12 C22 C28 -7.3(13) 2_656 . . . ?
Eu1 O12 C22 C14 169.5(5) 2_656 . . . ?
C30 C14 C22 O12 154.9(8) . . . . ?
C36 C14 C22 O12 -26.6(11) . . . . ?
C30 C14 C22 C28 -28.2(12) . . . . ?
C36 C14 C22 C28 150.3(8) . . . . ?
O1 C12 C26 C32 -1.7(12) . . . . ?
C10 C12 C26 C32 180.0(7) . . . . ?
O10 C8 C28 C22 -2.2(16) . . . . ?
C74 C8 C28 C22 179.3(9) . . . . ?
O12 C22 C28 C8 -5.2(14) . . . . ?
C14 C22 C28 C8 178.1(8) . . . . ?
C36 C14 C30 C54 2.7(13) . . . . ?
C22 C14 C30 C54 -178.9(8) . . . . ?
Eu1 O6 C32 C26 -15.2(14) . . . . ?
Eu1 O6 C32 C52 164.9(6) . . . . ?
C12 C26 C32 O6 -6.3(14) . . . . ?
C12 C26 C32 C52 173.6(8) . . . . ?
C40 S1 C34 C11 -131.3(11) . . . . ?
C40 S1 C34 C48 59.0(16) . . . . ?
C30 C14 C36 C58 2.2(13) . . . . ?
C22 C14 C36 C58 -176.3(8) . . . . ?
Eu1 O16 C38 C42 20.1(15) 2_656 . . . ?
Eu1 O16 C38 C3 -159.8(7) 2_656 . . . ?
C34 S1 C40 C72 -155.7(10) . . . . ?
C34 S1 C40 C60 21.8(19) . . . . ?
O16 C38 C42 C6 -1.6(16) . . . . ?
C3 C38 C42 C6 178.3(9) . . . . ?
O14 C6 C42 C38 -7.4(14) . . . . ?
C1 C6 C42 C38 173.9(8) . . . . ?
O4 C4 C44 C39 -178.0(9) . . . . ?
C20 C4 C44 C39 2.4(14) . . . . ?
O4 C4 C44 C43 1.1(12) . . . . ?
C20 C4 C44 C43 -178.5(9) . . . . ?
C66 S2 C46 C54 -147.6(12) . . . . ?
C66 S2 C46 C58 27(2) . . . . ?
C11 C34 C48 C16 1.1(15) . . . . ?
S1 C34 C48 C16 171.0(10) . . . . ?
S4 C34 C48 C16 -175.7(13) . . . . ?
C1 C16 C48 C34 -0.5(14) . . . . ?
C70 C10 C50 C60 -0.8(12) . . . . ?
C12 C10 C50 C60 178.7(7) . . . . ?
N2 C24 N3 C23 6.7(18) . . . . ?
N1 C24 N3 C23 -172.4(11) . . . . ?
N1 C24 N2 C41 3.3(19) . . . . ?
N3 C24 N2 C41 -175.6(10) . . . . ?
O6 C32 C52 F4 168.2(8) . . . . ?
C26 C32 C52 F4 -11.7(13) . . . . ?
O6 C32 C52 F12 46.0(12) . . . . ?
C26 C32 C52 F12 -133.9(9) . . . . ?
O6 C32 C52 F9 -70.7(10) . . . . ?
C26 C32 C52 F9 109.4(10) . . . . ?
C14 C30 C54 C46 -4.9(14) . . . . ?
C58 C46 C54 C30 2.1(14) . . . . ?
S3 C46 C54 C30 -166.7(10) . . . . ?
S2 C46 C54 C30 177.8(11) . . . . ?
C14 C36 C58 C46 -5.0(15) . . . . ?
C54 C46 C58 C36 2.8(15) . . . . ?
S3 C46 C58 C36 172.4(9) . . . . ?
S2 C46 C58 C36 -171.8(14) . . . . ?
C10 C50 C60 C40 -0.4(13) . . . . ?
C72 C40 C60 C50 1.0(13) . . . . ?
S4 C40 C60 C50 168.5(11) . . . . ?
S1 C40 C60 C50 -176.4(12) . . . . ?
C39 C56 C66 C53 -2.2(18) . . . . ?
C39 C56 C66 S3 177.3(11) . . . . ?
C39 C56 C66 S2 -162.7(16) . . . . ?
C46 S2 C66 C56 -138.8(12) . . . . ?
C46 S2 C66 C53 59.7(19) . . . . ?
C16 C1 C68 C11 0.3(16) . . . . ?
C6 C1 C68 C11 -179.7(9) . . . . ?
C50 C10 C70 C72 1.3(13) . . . . ?
C12 C10 C70 C72 -178.2(8) . . . . ?
C60 C40 C72 C70 -0.5(14) . . . . ?
S4 C40 C72 C70 -167.6(13) . . . . ?
S1 C40 C72 C70 177.1(12) . . . . ?
C10 C70 C72 C40 -0.6(14) . . . . ?
O10 C8 C74 F3 -68.3(11) . . . . ?
C28 C8 C74 F3 110.5(10) . . . . ?
O10 C8 C74 F8 50.9(14) . . . . ?
C28 C8 C74 F8 -130.3(10) . . . . ?
O10 C8 C74 F6 169.8(9) . . . . ?
C28 C8 C74 F6 -11.5(15) . . . . ?
C49 C62 C76 C21 -4.5(17) . . . . ?
O8 C18 C77 F1 -170.9(9) . . . . ?
C20 C18 C77 F1 8.2(14) . . . . ?
O8 C18 C77 F7 65.1(12) . . . . ?
C20 C18 C77 F7 -115.8(10) . . . . ?
O8 C18 C77 F2 -49.1(11) . . . . ?
C20 C18 C77 F2 130.0(9) . . . . ?
C43 C44 C39 C56 -0.3(17) . . . . ?
C4 C44 C39 C56 178.8(10) . . . . ?
C66 C56 C39 C44 0.7(18) . . . . ?
C24 N2 C41 C5 -113.1(14) . . . . ?
C24 N2 C41 C21 114.6(13) . . . . ?
C62 C76 C21 C25 7.2(16) . . . . ?
C62 C76 C21 C41 178.8(10) . . . . ?
N2 C41 C21 C76 -178.4(11) . . . . ?
C5 C41 C21 C76 49.1(16) . . . . ?
N2 C41 C21 C25 -7.1(17) . . . . ?
C5 C41 C21 C25 -139.6(12) . . . . ?
C39 C44 C43 C53 1.5(17) . . . . ?
C4 C44 C43 C53 -177.7(11) . . . . ?
C48 C34 C11 C68 -1.0(16) . . . . ?
S1 C34 C11 C68 -170.6(12) . . . . ?
S4 C34 C11 C68 176.3(13) . . . . ?
C1 C68 C11 C34 0.3(18) . . . . ?
C24 N3 C23 C45 -159.4(10) . . . . ?
C24 N3 C23 C64 67.5(16) . . . . ?
O16 C38 C3 F15 -76.9(15) . . . . ?
C42 C38 C3 F15 103.1(16) . . . . ?
O16 C38 C3 F13 -158(2) . . . . ?
C42 C38 C3 F13 22(2) . . . . ?
O16 C38 C3 F14 42.3(17) . . . . ?
C42 C38 C3 F14 -137.7(14) . . . . ?
O16 C38 C3 F10 64.9(15) . . . . ?
C42 C38 C3 F10 -115.0(14) . . . . ?
O16 C38 C3 F5 162.3(12) . . . . ?
C42 C38 C3 F5 -17.7(16) . . . . ?
O16 C38 C3 F11 -51.3(13) . . . . ?
C42 C38 C3 F11 128.7(12) . . . . ?
C76 C62 C49 C47 -2.7(18) . . . . ?
C25 C47 C49 C62 6.5(19) . . . . ?
C76 C21 C25 C47 -3.4(18) . . . . ?
C41 C21 C25 C47 -175.0(11) . . . . ?
C49 C47 C25 C21 -3.4(19) . . . . ?
C64 C13 C55 C59 0.0 . . . . ?
C13 C55 C59 C27 0.0 . . . . ?
C55 C59 C27 C51 0.0 . . . . ?
C59 C27 C51 C64 0.0 . . . . ?
C27 C51 C64 C13 0.0 . . . . ?
C27 C51 C64 C23 -178.3(8) . . . . ?
C55 C13 C64 C51 0.0 . . . . ?
C55 C13 C64 C23 178.4(8) . . . . ?
C45 C23 C64 C51 -107.2(11) . . . . ?
N3 C23 C64 C51 23.5(13) . . . . ?
C45 C23 C64 C13 74.5(12) . . . . ?
N3 C23 C64 C13 -154.8(9) . . . . ?
C44 C43 C53 C66 -3.1(19) . . . . ?
C56 C66 C53 C43 3.5(19) . . . . ?
S3 C66 C53 C43 -176.0(12) . . . . ?
S2 C66 C53 C43 165.7(14) . . . . ?
C65 O9 C7 C63 -47.1(19) . . . . ?
C29 O18 C57 C33 59.8(17) . . . . ?
C57 O18 C29 C31 -58.7(16) . . . . ?
C61 O3 C15 C17 -61(2) . . . . ?
C15 O3 C61 C69 59(2) . . . . ?
C33 O11 C31 C29 -57.4(18) . . . . ?
O18 C29 C31 O11 62.3(17) . . . . ?
O9 C7 C63 O5 55(2) . . . . ?
C67 O5 C63 C7 -52.5(18) . . . . ?
C7 O9 C65 C67 45(2) . . . . ?
O18 C57 C33 O11 -58.7(18) . . . . ?
C31 O11 C33 C57 55.6(18) . . . . ?
O9 C65 C67 O5 -46(2) . . . . ?
C63 O5 C67 C65 44.7(17) . . . . ?
O3 C15 C17 O13 61(2) . . . . ?
C69 O13 C17 C15 -56(2) . . . . ?
O3 C61 C69 O13 -57(2) . . . . ?
C17 O13 C69 C61 54(2) . . . . ?
C73 C2 O2 C37 51(6) . . . . ?
C73 O7 C9 C37 -88(3) . . . . ?
C9 O7 C73 C2 76(4) . . . . ?
O2 C2 C73 O7 -63(6) . . . . ?
C2 O2 C37 C9 -54(5) . . . . ?
O7 C9 C37 O2 72(3) . . . . ?
C71 C71 O17 C35 76(3) 2_656 . . . ?
C35 C35 O17 C71 -83.3(14) 2_656 . . . ?
C19 O15 C75 C75 25(3) . . . 2_656 ?
C75 O15 C19 C19 54(3) . . . 2_656 ?
C54 C46 S3 C66 -131.5(10) . . . . ?
C58 C46 S3 C66 59.6(14) . . . . ?
C56 C66 S3 C46 -152.3(11) . . . . ?
C53 C66 S3 C46 27.2(17) . . . . ?
C72 C40 S4 C34 -144.1(11) . . . . ?
C60 C40 S4 C34 48.7(19) . . . . ?
C11 C34 S4 C40 -144.4(13) . . . . ?
C48 C34 S4 C40 33(2) . . . . ?
