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#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/19/4131903.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_4131903
loop_
_publ_author_name
'Bing, Tan Yan'
'Kawai, Tsuyoshi'
'Yuasa, Junpei'
_publ_section_title
;
 Ligand-to-Ligand Interactions That Direct Formation of
 D₂-Symmetrical Alternating Circular Helicate.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3683
_journal_page_last               3689
_journal_paper_doi               10.1021/jacs.7b12663
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C176 H112 Eu4 F36 N12 O32, 2(C4 H10 O)'
_chemical_formula_sum            'C184 H132 Eu4 F36 N12 O34'
_chemical_formula_weight         4346.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.626(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   25.7603(5)
_cell_length_b                   35.0350(6)
_cell_length_c                   12.4435(2)
_cell_measurement_reflns_used    76249
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.02
_cell_volume                     11000.0(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            75097
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.017
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4336.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.67
_refine_ls_abs_structure_details
;
 Flack x determined using 8740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         19537
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0229P)²+9.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                19163
_reflns_number_total             19537
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            '[(R)PhPybox]4(EuIII)4(BTP)6.cif'
_cod_data_source_block           exp9
_cod_database_code               4131903
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+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
Eu1 Eu 0.71497(2) 0.64663(2) 0.77758(2) 0.02216(5) Uani 1 1 d . . .
Eu2 Eu 0.71638(2) 0.36098(2) 0.75012(2) 0.02510(5) Uani 1 1 d . . .
F1 F 0.8524(2) 0.59035(18) 1.0843(5) 0.156(3) Uani 1 1 d . . .
F2 F 0.87357(18) 0.5653(2) 0.9564(5) 0.179(4) Uani 1 1 d . . .
F3 F 0.83724(15) 0.53527(15) 1.0621(5) 0.141(2) Uani 1 1 d . . .
F4 F 0.68694(11) 0.72047(7) 0.4368(2) 0.0409(6) Uani 1 1 d . . .
F5 F 0.64338(9) 0.67694(7) 0.3361(2) 0.0418(6) Uani 1 1 d . . .
F6 F 0.72748(10) 0.68238(8) 0.3479(2) 0.0435(6) Uani 1 1 d . . .
F7 F 0.61658(10) 0.77863(7) 0.7253(2) 0.0455(6) Uani 1 1 d . . .
F8 F 0.59893(12) 0.77097(7) 0.5510(2) 0.0542(8) Uani 1 1 d . . .
F9 F 0.67965(10) 0.77549(7) 0.6375(2) 0.0418(6) Uani 1 1 d . . .
F10 F 0.58097(12) 0.30947(10) 0.9838(3) 0.0702(10) Uani 1 1 d . . .
F11 F 0.55441(16) 0.29828(11) 0.8157(4) 0.0869(13) Uani 1 1 d . . .
F12 F 0.51880(10) 0.34276(8) 0.8917(3) 0.0539(7) Uani 1 1 d . . .
F13 F 0.8689(2) 0.43589(18) 0.9675(4) 0.126(2) Uani 1 1 d . . .
F14 F 0.88029(16) 0.47513(12) 0.8461(5) 0.135(2) Uani 1 1 d . . .
F15 F 0.89845(15) 0.41746(16) 0.8373(6) 0.138(2) Uani 1 1 d . . .
F16 F 0.69763(12) 0.23928(9) 0.5335(3) 0.0609(8) Uani 1 1 d . . .
F17 F 0.61402(11) 0.23137(8) 0.5093(2) 0.0535(8) Uani 1 1 d . . .
F18 F 0.66311(15) 0.22162(8) 0.6667(2) 0.0620(9) Uani 1 1 d . . .
O1 O 0.88189(12) 0.70651(9) 0.8239(3) 0.0390(7) Uani 1 1 d . . .
O2 O 0.66882(11) 0.69321(8) 1.1009(2) 0.0356(7) Uani 1 1 d . . .
O3 O 0.67621(11) 0.59092(8) 0.8424(2) 0.0264(6) Uani 1 1 d . . .
O4 O 0.78050(11) 0.61099(8) 0.9059(2) 0.0349(7) Uani 1 1 d . . .
O5 O 0.72502(11) 0.59665(8) 0.6578(2) 0.0274(6) Uani 1 1 d . . .
O6 O 0.71818(10) 0.67119(7) 0.5940(2) 0.0250(6) Uani 1 1 d . . .
O7 O 0.62677(9) 0.63652(7) 0.6776(2) 0.0241(6) Uani 1 1 d . . .
O8 O 0.67281(10) 0.70829(8) 0.7417(2) 0.0266(6) Uani 1 1 d . . .
O9 O 0.81970(13) 0.29250(9) 1.0394(3) 0.0478(8) Uani 1 1 d . . .
O10 O 0.82537(12) 0.34609(9) 0.4934(3) 0.0407(7) Uani 1 1 d . . .
O11 O 0.68268(12) 0.41113(8) 0.8455(2) 0.0327(7) Uani 1 1 d . . .
O12 O 0.64800(11) 0.33650(7) 0.8447(2) 0.0310(6) Uani 1 1 d . . .
O13 O 0.71166(11) 0.41949(8) 0.6476(2) 0.0302(6) Uani 1 1 d . . .
O14 O 0.79452(11) 0.39795(8) 0.8145(2) 0.0357(7) Uani 1 1 d . . .
O15 O 0.63493(10) 0.36636(8) 0.6299(2) 0.0285(6) Uani 1 1 d . . .
O16 O 0.69181(11) 0.29818(8) 0.6787(2) 0.0312(6) Uani 1 1 d . . .
O17 O 0.65329(19) 0.57577(14) 1.1671(4) 0.0796(13) Uani 1 1 d . . .
N1 N 0.66930(12) 0.66393(9) 0.9399(3) 0.0261(7) Uani 1 1 d . . .
N2 N 0.76514(13) 0.69351(9) 0.9326(3) 0.0276(7) Uani 1 1 d . . .
N3 N 0.80810(13) 0.67173(10) 0.7607(3) 0.0304(8) Uani 1 1 d . . .
N4 N 0.75756(14) 0.32846(10) 0.9325(3) 0.0345(8) Uani 1 1 d . . .
N5 N 0.80498(13) 0.32157(10) 0.7594(3) 0.0315(8) Uani 1 1 d . . .
N6 N 0.75439(13) 0.35432(10) 0.5707(3) 0.0306(7) Uani 1 1 d . . .
C1 C 0.84482(17) 0.62725(15) 0.6365(4) 0.0439(12) Uani 1 1 d . . .
C2 C 0.8333(2) 0.6188(2) 0.5264(5) 0.0714(18) Uani 1 1 d . . .
H2 H 0.8229 0.6384 0.4736 0.086 Uiso 1 1 calc R U .
C3 C 0.8373(4) 0.5807(3) 0.4933(8) 0.118(3) Uani 1 1 d . . .
H3 H 0.8281 0.5741 0.4178 0.142 Uiso 1 1 calc R U .
C4 C 0.8547(4) 0.5532(2) 0.5708(10) 0.109(3) Uani 1 1 d . . .
H4 H 0.8593 0.5278 0.5476 0.131 Uiso 1 1 calc R U .
C5 C 0.8653(3) 0.5612(2) 0.6774(7) 0.087(2) Uani 1 1 d . . .
H5 H 0.8756 0.5414 0.7296 0.105 Uiso 1 1 calc R U .
C6 C 0.8612(2) 0.59890(17) 0.7127(6) 0.0625(15) Uani 1 1 d . . .
H6 H 0.8696 0.6049 0.7887 0.075 Uiso 1 1 calc R U .
C7 C 0.83999(16) 0.66811(14) 0.6743(4) 0.0362(10) Uani 1 1 d . . .
H7 H 0.8234 0.6840 0.6098 0.043 Uiso 1 1 calc R U .
C8 C 0.89343(17) 0.68606(15) 0.7290(4) 0.0436(11) Uani 1 1 d . . .
H8A H 0.9206 0.6661 0.7523 0.052 Uiso 1 1 calc R U .
H8B H 0.9062 0.7038 0.6781 0.052 Uiso 1 1 calc R U .
C9 C 0.83353(16) 0.69392(12) 0.8337(3) 0.0301(9) Uani 1 1 d . . .
C10 C 0.81305(16) 0.70757(12) 0.9281(3) 0.0299(9) Uani 1 1 d . . .
C11 C 0.84001(18) 0.73290(13) 1.0057(4) 0.0392(11) Uani 1 1 d . . .
H11 H 0.8737 0.7426 0.9994 0.047 Uiso 1 1 calc R U .
C12 C 0.81736(19) 0.74352(13) 1.0907(4) 0.0419(11) Uani 1 1 d . . .
H12 H 0.8350 0.7611 1.1439 0.050 Uiso 1 1 calc R U .
C13 C 0.76866(18) 0.72870(13) 1.0994(4) 0.0370(10) Uani 1 1 d . . .
H13 H 0.7525 0.7353 1.1591 0.044 Uiso 1 1 calc R U .
C14 C 0.74395(16) 0.70359(11) 1.0171(3) 0.0282(8) Uani 1 1 d . . .
C15 C 0.69187(16) 0.68595(11) 1.0165(3) 0.0290(8) Uani 1 1 d . . .
C16 C 0.62280(18) 0.66766(14) 1.0862(4) 0.0386(10) Uani 1 1 d . . .
H16A H 0.5904 0.6818 1.0936 0.046 Uiso 1 1 calc R U .
H16B H 0.6288 0.6466 1.1405 0.046 Uiso 1 1 calc R U .
C17 C 0.61819(15) 0.65222(12) 0.9685(3) 0.0293(8) Uani 1 1 d . . .
H17 H 0.6158 0.6237 0.9691 0.035 Uiso 1 1 calc R U .
C18 C 0.57129(16) 0.66850(13) 0.8872(3) 0.0312(9) Uani 1 1 d . . .
C19 C 0.56926(17) 0.70741(14) 0.8629(4) 0.0368(10) Uani 1 1 d . . .
H19 H 0.5980 0.7237 0.8933 0.044 Uiso 1 1 calc R U .
C20 C 0.52472(18) 0.72203(15) 0.7936(4) 0.0450(12) Uani 1 1 d . . .
H20 H 0.5228 0.7486 0.7779 0.054 Uiso 1 1 calc R U .
C21 C 0.48332(17) 0.69879(16) 0.7474(4) 0.0447(12) Uani 1 1 d . . .
H21 H 0.4532 0.7092 0.6997 0.054 Uiso 1 1 calc R U .
C22 C 0.48567(17) 0.66014(16) 0.7706(4) 0.0456(12) Uani 1 1 d . . .
H22 H 0.4573 0.6439 0.7381 0.055 Uiso 1 1 calc R U .
C23 C 0.52935(15) 0.64512(16) 0.8411(3) 0.0386(9) Uani 1 1 d . . .
H23 H 0.5306 0.6186 0.8580 0.046 Uiso 1 1 calc R U .
C24 C 0.66106(16) 0.48798(11) 0.8608(3) 0.0279(8) Uani 1 1 d . . .
H24 H 0.6963 0.4799 0.8896 0.033 Uiso 1 1 calc R U .
C25 C 0.64984(16) 0.52689(12) 0.8443(3) 0.0298(9) Uani 1 1 d . . .
C26 C 0.59812(17) 0.53786(12) 0.7998(3) 0.0347(9) Uani 1 1 d . . .
H26 H 0.5901 0.5641 0.7869 0.042 Uiso 1 1 calc R U .
C27 C 0.55876(17) 0.51135(12) 0.7744(4) 0.0433(11) Uani 1 1 d . . .
H27 H 0.5236 0.5193 0.7441 0.052 Uiso 1 1 calc R U .
C28 C 0.56977(18) 0.47270(13) 0.7925(4) 0.0390(10) Uani 1 1 d . . .
H28 H 0.5421 0.4544 0.7754 0.047 Uiso 1 1 calc R U .
C29 C 0.62078(16) 0.46103(11) 0.8353(3) 0.0315(9) Uani 1 1 d . . .
C30 C 0.69170(16) 0.55748(11) 0.8667(3) 0.0279(9) Uani 1 1 d . . .
C31 C 0.74467(17) 0.54857(12) 0.9154(3) 0.0357(10) Uani 1 1 d . . .
H31 H 0.7540 0.5229 0.9349 0.043 Uiso 1 1 calc R U .
C32 C 0.78324(18) 0.57650(13) 0.9352(4) 0.0385(10) Uani 1 1 d . . .
C33 C 0.8369(2) 0.56451(16) 1.0041(5) 0.0546(14) Uani 1 1 d . . .
C34 C 0.63545(16) 0.41929(11) 0.8471(3) 0.0310(9) Uani 1 1 d . . .
C35 C 0.59636(17) 0.39213(12) 0.8587(4) 0.0349(10) Uani 1 1 d . . .
H35 H 0.5621 0.4007 0.8650 0.042 Uiso 1 1 calc R U .
C36 C 0.60658(16) 0.35364(13) 0.8611(3) 0.0343(9) Uani 1 1 d . . .
C37 C 0.56471(19) 0.32633(13) 0.8873(4) 0.0407(10) Uani 1 1 d . . .
C38 C 0.71669(16) 0.52142(11) 0.6021(3) 0.0270(8) Uani 1 1 d . . .
H38 H 0.7445 0.5290 0.6606 0.032 Uiso 1 1 calc R U .
C39 C 0.68902(16) 0.54889(12) 0.5333(3) 0.0288(9) Uani 1 1 d . . .
C40 C 0.64810(18) 0.53803(12) 0.4482(4) 0.0375(10) Uani 1 1 d . . .
H40 H 0.6292 0.5567 0.4004 0.045 Uiso 1 1 calc R U .
C41 C 0.63487(17) 0.49964(14) 0.4333(4) 0.0406(10) Uani 1 1 d . . .
H41 H 0.6067 0.4922 0.3756 0.049 Uiso 1 1 calc R U .
C42 C 0.66245(17) 0.47236(13) 0.5019(4) 0.0366(10) Uani 1 1 d . . .
H42 H 0.6530 0.4462 0.4914 0.044 Uiso 1 1 calc R U .
C43 C 0.70420(16) 0.48293(12) 0.5867(3) 0.0299(9) Uani 1 1 d . . .
C44 C 0.70165(15) 0.58973(11) 0.5601(3) 0.0273(8) Uani 1 1 d . . .
C45 C 0.68795(15) 0.61842(12) 0.4787(3) 0.0278(8) Uani 1 1 d . . .
H45 H 0.6708 0.6114 0.4065 0.033 Uiso 1 1 calc R U .
C46 C 0.69926(14) 0.65630(11) 0.5028(3) 0.0261(8) Uani 1 1 d . . .
C47 C 0.68951(15) 0.68421(12) 0.4054(3) 0.0283(9) Uani 1 1 d . . .
C48 C 0.73238(16) 0.45192(12) 0.6595(3) 0.0303(9) Uani 1 1 d . . .
C49 C 0.78005(16) 0.45967(13) 0.7333(4) 0.0424(11) Uani 1 1 d . . .
H49 H 0.7938 0.4849 0.7371 0.051 Uiso 1 1 calc R U .
C50 C 0.80772(17) 0.43194(13) 0.8006(4) 0.0421(11) Uani 1 1 d . . .
C51 C 0.8634(2) 0.44207(16) 0.8666(7) 0.074(2) Uani 1 1 d . . .
C52 C 0.5000 0.65464(14) 0.5000 0.0213(11) Uani 1 2 d S T P
H52 H 0.5000 0.6818 0.5000 0.026 Uiso 1 2 calc R U P
C53 C 0.54534(13) 0.63503(10) 0.5516(3) 0.0221(8) Uani 1 1 d . . .
C54 C 0.54469(15) 0.59554(11) 0.5511(3) 0.0272(8) Uani 1 1 d . . .
H54 H 0.5753 0.5818 0.5861 0.033 Uiso 1 1 calc R U .
C55 C 0.5000 0.57585(17) 0.5000 0.0347(13) Uani 1 2 d S T P
H55 H 0.5000 0.5487 0.5000 0.042 Uiso 1 2 calc R U P
C56 C 0.59326(14) 0.65575(10) 0.6127(3) 0.0234(8) Uani 1 1 d . . .
C57 C 0.59851(15) 0.69541(12) 0.5962(3) 0.0265(8) Uani 1 1 d . . .
H57 H 0.5751 0.7073 0.5368 0.032 Uiso 1 1 calc R U .
C58 C 0.63577(15) 0.71742(11) 0.6621(3) 0.0252(8) Uani 1 1 d . . .
C59 C 0.63270(16) 0.76044(12) 0.6425(3) 0.0330(9) Uani 1 1 d . . .
C60 C 0.5000 0.34506(17) 0.5000 0.0265(12) Uani 1 2 d S T P
H60 H 0.5000 0.3179 0.5000 0.032 Uiso 1 2 calc R U P
C61 C 0.54682(14) 0.36482(12) 0.5394(3) 0.0274(8) Uani 1 1 d . . .
C62 C 0.54654(16) 0.40406(13) 0.5400(4) 0.0352(10) Uani 1 1 d . . .
H62 H 0.5783 0.4176 0.5679 0.042 Uiso 1 1 calc R U .
C63 C 0.5000 0.42408(19) 0.5000 0.0429(16) Uani 1 2 d S T P
H63 H 0.5000 0.4512 0.5000 0.052 Uiso 1 2 calc R U P
C64 C 0.59880(15) 0.34499(12) 0.5824(3) 0.0264(8) Uani 1 1 d . . .
C65 C 0.60468(16) 0.30563(12) 0.5681(3) 0.0289(9) Uani 1 1 d . . .
H65 H 0.5760 0.2916 0.5263 0.035 Uiso 1 1 calc R U .
C66 C 0.65143(16) 0.28667(11) 0.6135(3) 0.0302(9) Uani 1 1 d . . .
C67 C 0.65542(19) 0.24425(13) 0.5818(4) 0.0412(11) Uani 1 1 d . . .
C68 C 0.7386(2) 0.36820(15) 1.0828(4) 0.0538(14) Uani 1 1 d . . .
C69 C 0.6949(3) 0.3797(2) 1.1227(5) 0.084(2) Uani 1 1 d . . .
H69 H 0.6674 0.3618 1.1248 0.101 Uiso 1 1 calc R U .
C70 C 0.6903(5) 0.4159(3) 1.1593(8) 0.125(4) Uani 1 1 d . . .
H70 H 0.6595 0.4236 1.1845 0.150 Uiso 1 1 calc R U .
C71 C 0.7304(6) 0.4407(3) 1.1591(8) 0.144(5) Uani 1 1 d . . .
H71 H 0.7275 0.4659 1.1855 0.173 Uiso 1 1 calc R U .
C72 C 0.7760(5) 0.4306(2) 1.1211(7) 0.115(3) Uani 1 1 d . . .
H72 H 0.8039 0.4484 1.1227 0.138 Uiso 1 1 calc R U .
C73 C 0.7795(3) 0.39373(18) 1.0808(5) 0.0709(17) Uani 1 1 d . . .
H73 H 0.8096 0.3862 1.0525 0.085 Uiso 1 1 calc R U .
C74 C 0.74147(19) 0.32834(14) 1.0411(4) 0.0420(11) Uani 1 1 d . . .
H74 H 0.7060 0.3159 1.0334 0.050 Uiso 1 1 calc R U .
C75 C 0.7836(2) 0.30285(15) 1.1109(4) 0.0477(12) Uani 1 1 d . . .
H75A H 0.8027 0.3169 1.1762 0.057 Uiso 1 1 calc R U .
H75B H 0.7672 0.2798 1.1357 0.057 Uiso 1 1 calc R U .
C76 C 0.80013(18) 0.30913(12) 0.9425(3) 0.0357(10) Uani 1 1 d . . .
C77 C 0.82898(17) 0.30470(13) 0.8544(4) 0.0371(10) Uani 1 1 d . . .
C78 C 0.8773(2) 0.28693(16) 0.8663(5) 0.0553(14) Uani 1 1 d . . .
H78 H 0.8931 0.2749 0.9334 0.066 Uiso 1 1 calc R U .
C79 C 0.9025(2) 0.28704(19) 0.7785(6) 0.0713(19) Uani 1 1 d . . .
H79 H 0.9359 0.2749 0.7848 0.086 Uiso 1 1 calc R U .
C80 C 0.8794(2) 0.30474(18) 0.6815(5) 0.0562(14) Uani 1 1 d . . .
H80 H 0.8966 0.3054 0.6207 0.067 Uiso 1 1 calc R U .
C81 C 0.82988(16) 0.32163(12) 0.6762(4) 0.0364(10) Uani 1 1 d . . .
C82 C 0.80087(16) 0.34161(12) 0.5777(4) 0.0335(9) Uani 1 1 d . . .
C83 C 0.78866(18) 0.36781(16) 0.4128(4) 0.0474(12) Uani 1 1 d . . .
H83A H 0.7819 0.3547 0.3409 0.057 Uiso 1 1 calc R U .
H83B H 0.8029 0.3936 0.4038 0.057 Uiso 1 1 calc R U .
C84 C 0.73748(17) 0.37037(12) 0.4583(3) 0.0353(9) Uani 1 1 d . . .
H84 H 0.7269 0.3977 0.4628 0.042 Uiso 1 1 calc R U .
C85 C 0.69183(17) 0.34770(13) 0.3931(3) 0.0356(10) Uani 1 1 d . . .
C86 C 0.6987(2) 0.30996(15) 0.3659(4) 0.0483(12) Uani 1 1 d . . .
H86 H 0.7319 0.2978 0.3914 0.058 Uiso 1 1 calc R U .
C87 C 0.6579(3) 0.28994(17) 0.3024(5) 0.0618(15) Uani 1 1 d . . .
H87 H 0.6635 0.2643 0.2829 0.074 Uiso 1 1 calc R U .
C88 C 0.6095(2) 0.3063(2) 0.2670(4) 0.0689(18) Uani 1 1 d . . .
H88 H 0.5815 0.2922 0.2233 0.083 Uiso 1 1 calc R U .
C89 C 0.6015(2) 0.3435(2) 0.2949(4) 0.0633(17) Uani 1 1 d . . .
H89 H 0.5677 0.3550 0.2712 0.076 Uiso 1 1 calc R U .
C90 C 0.64241(17) 0.36442(17) 0.3575(3) 0.0462(11) Uani 1 1 d . . .
H90 H 0.6367 0.3902 0.3760 0.055 Uiso 1 1 calc R U .
C91 C 0.6185(4) 0.5454(2) 1.1362(6) 0.095(3) Uani 1 1 d . . .
H91A H 0.6254 0.5250 1.1922 0.114 Uiso 1 1 calc R U .
H91B H 0.6235 0.5347 1.0653 0.114 Uiso 1 1 calc R U .
C92 C 0.5622(4) 0.5601(3) 1.1253(8) 0.122(4) Uani 1 1 d . . .
H92A H 0.5372 0.5403 1.0921 0.147 Uiso 1 1 calc R U .
H92B H 0.5574 0.5829 1.0786 0.147 Uiso 1 1 calc R U .
H92C H 0.5558 0.5666 1.1980 0.147 Uiso 1 1 calc R U .
C93 C 0.7073(3) 0.5642(2) 1.1885(5) 0.0757(19) Uani 1 1 d . . .
H93A H 0.7140 0.5471 1.1295 0.091 Uiso 1 1 calc R U .
H93B H 0.7160 0.5502 1.2591 0.091 Uiso 1 1 calc R U .
C94 C 0.7399(3) 0.5988(2) 1.1934(7) 0.095(2) Uani 1 1 d . . .
H94A H 0.7307 0.6164 1.2477 0.114 Uiso 1 1 calc R U .
H94B H 0.7333 0.6111 1.1212 0.114 Uiso 1 1 calc R U .
H94C H 0.7775 0.5919 1.2145 0.114 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Eu Eu -0.1578 3.6682
;
International Tables for Crystallography
(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
O5 Eu1 O7 76.90(9) . .
O5 Eu1 O3 73.38(9) . .
O7 Eu1 O3 68.80(9) . .
O5 Eu1 O8 130.69(9) . .
O7 Eu1 O8 72.03(8) . .
O3 Eu1 O8 125.84(9) . .
O5 Eu1 O4 83.25(9) . .
O7 Eu1 O4 136.93(9) . .
O3 Eu1 O4 69.01(9) . .
O8 Eu1 O4 144.02(9) . .
O5 Eu1 O6 69.05(9) . .
O7 Eu1 O6 76.95(8) . .
O3 Eu1 O6 133.63(9) . .
O8 Eu1 O6 67.28(9) . .
O4 Eu1 O6 130.03(9) . .
O5 Eu1 N3 88.81(11) . .
O7 Eu1 N3 143.51(9) . .
O3 Eu1 N3 138.85(10) . .
O8 Eu1 N3 94.04(10) . .
O4 Eu1 N3 72.32(10) . .
O6 Eu1 N3 66.58(9) . .
O5 Eu1 N1 142.23(10) . .
O7 Eu1 N1 84.70(9) . .
O3 Eu1 N1 69.25(10) . .
O8 Eu1 N1 71.29(10) . .
O4 Eu1 N1 88.43(10) . .
O6 Eu1 N1 138.08(9) . .
N3 Eu1 N1 123.48(10) . .
O5 Eu1 N2 145.17(10) . .
O7 Eu1 N2 137.88(9) . .
O3 Eu1 N2 115.57(10) . .
O8 Eu1 N2 73.57(9) . .
O4 Eu1 N2 70.64(9) . .
O6 Eu1 N2 110.80(9) . .
N3 Eu1 N2 61.92(11) . .
N1 Eu1 N2 61.57(10) . .
O15 Eu2 O11 83.59(10) . .
O15 Eu2 O14 139.52(9) . .
O11 Eu2 O14 78.47(10) . .
O15 Eu2 O13 69.34(9) . .
O11 Eu2 O13 69.54(10) . .
O14 Eu2 O13 70.43(10) . .
O15 Eu2 O16 72.61(9) . .
O11 Eu2 O16 139.73(10) . .
O14 Eu2 O16 139.36(9) . .
O13 Eu2 O16 126.98(9) . .
O15 Eu2 O12 72.30(9) . .
O11 Eu2 O12 69.56(10) . .
O14 Eu2 O12 131.58(10) . .
O13 Eu2 O12 125.88(9) . .
O16 Eu2 O12 72.42(10) . .
O15 Eu2 N4 139.66(11) . .
O11 Eu2 N4 90.81(11) . .
O14 Eu2 N4 76.97(11) . .
O13 Eu2 N4 144.50(11) . .
O16 Eu2 N4 87.24(10) . .
O12 Eu2 N4 68.36(10) . .
O15 Eu2 N6 84.43(10) . .
O11 Eu2 N6 136.57(10) . .
O14 Eu2 N6 84.25(10) . .
O13 Eu2 N6 67.16(10) . .
O16 Eu2 N6 73.76(10) . .
O12 Eu2 N6 143.31(10) . .
N4 Eu2 N6 123.63(11) . .
O15 Eu2 N5 136.69(10) . .
O11 Eu2 N5 139.50(10) . .
O14 Eu2 N5 66.93(10) . .
O13 Eu2 N5 114.72(11) . .
O16 Eu2 N5 72.56(10) . .
O12 Eu2 N5 119.39(10) . .
N4 Eu2 N5 62.09(11) . .
N6 Eu2 N5 61.62(10) . .
C9 O1 C8 104.7(3) . .
C15 O2 C16 105.3(3) . .
C30 O3 Eu1 134.9(3) . .
C32 O4 Eu1 132.5(3) . .
C44 O5 Eu1 131.3(2) . .
C46 O6 Eu1 128.0(2) . .
C56 O7 Eu1 135.7(2) . .
C58 O8 Eu1 127.5(2) . .
C76 O9 C75 105.7(3) . .
C82 O10 C83 105.0(3) . .
C34 O11 Eu2 129.0(3) . .
C36 O12 Eu2 127.9(3) . .
C48 O13 Eu2 137.5(3) . .
C50 O14 Eu2 134.3(3) . .
C64 O15 Eu2 138.3(2) . .
C66 O16 Eu2 131.0(2) . .
C91 O17 C93 112.6(6) . .
C15 N1 C17 106.3(3) . .
C15 N1 Eu1 120.8(3) . .
C17 N1 Eu1 132.9(2) . .
C14 N2 C10 117.7(3) . .
C14 N2 Eu1 121.4(3) . .
C10 N2 Eu1 120.9(3) . .
C9 N3 C7 106.8(4) . .
C9 N3 Eu1 119.9(3) . .
C7 N3 Eu1 133.1(3) . .
C76 N4 C74 107.5(3) . .
C76 N4 Eu2 121.1(3) . .
C74 N4 Eu2 131.4(3) . .
C81 N5 C77 118.4(4) . .
C81 N5 Eu2 120.9(3) . .
C77 N5 Eu2 120.2(3) . .
C82 N6 C84 106.9(3) . .
C82 N6 Eu2 118.9(3) . .
C84 N6 Eu2 132.6(2) . .
C2 C1 C6 120.4(6) . .
C2 C1 C7 119.8(5) . .
C6 C1 C7 119.8(5) . .
C1 C2 C3 118.8(7) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 119.5(8) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C3 121.7(8) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 119.8(8) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 119.6(7) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
N3 C7 C1 113.4(4) . .
N3 C7 C8 102.7(4) . .
C1 C7 C8 113.5(4) . .
N3 C7 H7 109.0 . .
C1 C7 H7 109.0 . .
C8 C7 H7 109.0 . .
O1 C8 C7 104.3(3) . .
O1 C8 H8A 110.9 . .
C7 C8 H8A 110.9 . .
O1 C8 H8B 110.9 . .
C7 C8 H8B 110.9 . .
H8A C8 H8B 108.9 . .
N3 C9 O1 119.1(4) . .
N3 C9 C10 123.8(4) . .
O1 C9 C10 117.1(4) . .
N2 C10 C11 122.8(4) . .
N2 C10 C9 113.4(4) . .
C11 C10 C9 123.8(4) . .
C12 C11 C10 118.9(4) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 119.8(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 117.7(4) . .
C12 C13 H13 121.2 . .
C14 C13 H13 121.2 . .
N2 C14 C13 123.2(4) . .
N2 C14 C15 113.8(3) . .
C13 C14 C15 123.0(4) . .
N1 C15 O2 119.9(4) . .
N1 C15 C14 122.4(4) . .
O2 C15 C14 117.8(3) . .
O2 C16 C17 103.8(3) . .
O2 C16 H16A 111.0 . .
C17 C16 H16A 111.0 . .
O2 C16 H16B 111.0 . .
C17 C16 H16B 111.0 . .
H16A C16 H16B 109.0 . .
N1 C17 C18 111.0(3) . .
N1 C17 C16 103.2(3) . .
C18 C17 C16 113.5(3) . .
N1 C17 H17 109.7 . .
C18 C17 H17 109.6 . .
C16 C17 H17 109.6 . .
C23 C18 C19 119.8(4) . .
C23 C18 C17 120.1(4) . .
C19 C18 C17 120.0(4) . .
C20 C19 C18 119.1(4) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C21 C20 C19 121.1(5) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 119.7(4) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 120.0(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C18 120.3(5) . .
C22 C23 H23 119.9 . .
C18 C23 H23 119.9 . .
C29 C24 C25 120.3(4) . .
C29 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 118.7(4) . .
C26 C25 C30 118.0(4) . .
C24 C25 C30 123.1(4) . .
C27 C26 C25 120.8(4) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 120.5(4) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C29 C28 C27 119.9(4) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C24 119.8(4) . .
C28 C29 C34 121.7(4) . .
C24 C29 C34 118.3(4) . .
O3 C30 C31 122.9(4) . .
O3 C30 C25 116.0(4) . .
C31 C30 C25 121.1(4) . .
C32 C31 C30 121.2(4) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
O4 C32 C31 129.1(4) . .
O4 C32 C33 114.6(4) . .
C31 C32 C33 116.2(4) . .
F2 C33 F3 112.6(6) . .
F2 C33 F1 101.8(6) . .
F3 C33 F1 99.0(6) . .
F2 C33 C32 115.1(5) . .
F3 C33 C32 116.6(5) . .
F1 C33 C32 109.2(5) . .
O11 C34 C35 124.2(4) . .
O11 C34 C29 116.3(4) . .
C35 C34 C29 119.5(4) . .
C36 C35 C34 121.7(4) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
O12 C36 C35 128.4(4) . .
O12 C36 C37 112.9(4) . .
C35 C36 C37 118.7(4) . .
F11 C37 F12 107.0(4) . .
F11 C37 F10 105.3(4) . .
F12 C37 F10 106.1(4) . .
F11 C37 C36 112.2(4) . .
F12 C37 C36 114.3(4) . .
F10 C37 C36 111.4(4) . .
C39 C38 C43 120.8(4) . .
C39 C38 H38 119.6 . .
C43 C38 H38 119.6 . .
C38 C39 C40 119.8(4) . .
C38 C39 C44 117.8(4) . .
C40 C39 C44 122.1(4) . .
C39 C40 C41 119.6(4) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C42 C41 C40 120.4(4) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 120.4(4) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C38 C43 C42 118.9(4) . .
C38 C43 C48 123.2(4) . .
C42 C43 C48 117.9(4) . .
O5 C44 C45 123.4(4) . .
O5 C44 C39 116.1(3) . .
C45 C44 C39 120.5(3) . .
C46 C45 C44 120.9(3) . .
C46 C45 H45 119.5 . .
C44 C45 H45 119.5 . .
O6 C46 C45 128.6(3) . .
O6 C46 C47 114.9(3) . .
C45 C46 C47 116.5(3) . .
F6 C47 F4 106.9(3) . .
F6 C47 F5 107.4(3) . .
F4 C47 F5 106.2(3) . .
F6 C47 C46 112.0(3) . .
F4 C47 C46 112.6(3) . .
F5 C47 C46 111.6(3) . .
O13 C48 C49 123.3(4) . .
O13 C48 C43 116.3(4) . .
C49 C48 C43 120.4(4) . .
C50 C49 C48 122.4(4) . .
C50 C49 H49 118.8 . .
C48 C49 H49 118.8 . .
O14 C50 C49 128.8(4) . .
O14 C50 C51 113.1(4) . .
C49 C50 C51 118.1(4) . .
F13 C51 F14 112.4(7) . .
F13 C51 F15 102.3(6) . .
F14 C51 F15 104.5(7) . .
F13 C51 C50 113.5(6) . .
F14 C51 C50 114.7(5) . .
F15 C51 C50 108.0(6) . .
C53 C52 C53 121.0(5) 2_656 .
C53 C52 H52 119.5 2_656 .
C53 C52 H52 119.5 . .
C54 C53 C52 118.8(3) . .
C54 C53 C56 119.6(3) . .
C52 C53 C56 121.5(3) . .
C55 C54 C53 120.6(4) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C54 120.1(5) . 2_656
C54 C55 H55 119.9 . .
C54 C55 H55 119.9 2_656 .
O7 C56 C57 123.2(3) . .
O7 C56 C53 117.1(3) . .
C57 C56 C53 119.6(3) . .
C58 C57 C56 122.9(3) . .
C58 C57 H57 118.6 . .
C56 C57 H57 118.6 . .
O8 C58 C57 130.6(4) . .
O8 C58 C59 112.3(3) . .
C57 C58 C59 117.0(3) . .
F9 C59 F8 106.9(3) . .
F9 C59 F7 105.8(3) . .
F8 C59 F7 105.9(3) . .
F9 C59 C58 112.3(3) . .
F8 C59 C58 114.3(3) . .
F7 C59 C58 111.1(3) . .
C61 C60 C61 120.3(5) . 2_656
C61 C60 H60 119.8 . .
C61 C60 H60 119.8 2_656 .
C62 C61 C60 119.6(4) . .
C62 C61 C64 117.6(3) . .
C60 C61 C64 122.7(4) . .
C61 C62 C63 120.5(4) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C62 C63 C62 119.5(6) 2_656 .
C62 C63 H63 120.3 2_656 .
C62 C63 H63 120.3 . .
O15 C64 C65 124.1(3) . .
O15 C64 C61 114.6(3) . .
C65 C64 C61 121.2(4) . .
C66 C65 C64 121.6(4) . .
C66 C65 H65 119.2 . .
C64 C65 H65 119.2 . .
O16 C66 C65 130.4(4) . .
O16 C66 C67 112.7(3) . .
C65 C66 C67 116.8(4) . .
F18 C67 F17 108.3(4) . .
F18 C67 F16 106.1(4) . .
F17 C67 F16 105.2(4) . .
F18 C67 C66 112.6(4) . .
F17 C67 C66 114.5(4) . .
F16 C67 C66 109.7(4) . .
C69 C68 C73 119.8(6) . .
C69 C68 C74 119.9(6) . .
C73 C68 C74 120.3(5) . .
C70 C69 C68 121.6(8) . .
C70 C69 H69 119.2 . .
C68 C69 H69 119.2 . .
C71 C70 C69 118.8(9) . .
C71 C70 H70 120.6 . .
C69 C70 H70 120.6 . .
C70 C71 C72 122.1(8) . .
C70 C71 H71 118.9 . .
C72 C71 H71 118.9 . .
C73 C72 C71 118.6(9) . .
C73 C72 H72 120.7 . .
C71 C72 H72 120.7 . .
C68 C73 C72 119.0(7) . .
C68 C73 H73 120.5 . .
C72 C73 H73 120.5 . .
N4 C74 C68 110.7(4) . .
N4 C74 C75 102.8(4) . .
C68 C74 C75 115.2(4) . .
N4 C74 H74 109.3 . .
C68 C74 H74 109.3 . .
C75 C74 H74 109.3 . .
O9 C75 C74 105.4(4) . .
O9 C75 H75A 110.7 . .
C74 C75 H75A 110.7 . .
O9 C75 H75B 110.7 . .
C74 C75 H75B 110.7 . .
H75A C75 H75B 108.8 . .
N4 C76 O9 118.6(4) . .
N4 C76 C77 123.0(4) . .
O9 C76 C77 118.4(4) . .
N5 C77 C78 122.4(5) . .
N5 C77 C76 113.6(4) . .
C78 C77 C76 123.9(4) . .
C77 C78 C79 118.3(5) . .
C77 C78 H78 120.9 . .
C79 C78 H78 120.9 . .
C78 C79 C80 120.5(5) . .
C78 C79 H79 119.8 . .
C80 C79 H79 119.8 . .
C79 C80 C81 117.4(5) . .
C79 C80 H80 121.3 . .
C81 C80 H80 121.3 . .
N5 C81 C80 123.0(4) . .
N5 C81 C82 114.0(4) . .
C80 C81 C82 123.0(5) . .
N6 C82 O10 119.7(4) . .
N6 C82 C81 122.5(4) . .
O10 C82 C81 117.8(4) . .
O10 C83 C84 105.3(4) . .
O10 C83 H83A 110.7 . .
C84 C83 H83A 110.7 . .
O10 C83 H83B 110.7 . .
C84 C83 H83B 110.7 . .
H83A C83 H83B 108.8 . .
N6 C84 C85 110.8(3) . .
N6 C84 C83 102.3(3) . .
C85 C84 C83 113.8(4) . .
N6 C84 H84 109.9 . .
C85 C84 H84 109.9 . .
C83 C84 H84 109.9 . .
C86 C85 C90 118.6(4) . .
C86 C85 C84 120.6(4) . .
C90 C85 C84 120.8(4) . .
C87 C86 C85 120.5(5) . .
C87 C86 H86 119.7 . .
C85 C86 H86 119.7 . .
C88 C87 C86 121.0(6) . .
C88 C87 H87 119.5 . .
C86 C87 H87 119.5 . .
C87 C88 C89 119.4(5) . .
C87 C88 H88 120.3 . .
C89 C88 H88 120.3 . .
C88 C89 C90 120.4(5) . .
C88 C89 H89 119.8 . .
C90 C89 H89 119.8 . .
C89 C90 C85 120.0(5) . .
C89 C90 H90 120.0 . .
C85 C90 H90 120.0 . .
O17 C91 C92 108.4(7) . .
O17 C91 H91A 110.0 . .
C92 C91 H91A 110.0 . .
O17 C91 H91B 110.0 . .
C92 C91 H91B 110.0 . .
H91A C91 H91B 108.4 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O17 C93 C94 107.5(6) . .
O17 C93 H93A 110.2 . .
C94 C93 H93A 110.2 . .
O17 C93 H93B 110.2 . .
C94 C93 H93B 110.2 . .
H93A C93 H93B 108.5 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O5 2.347(3) .
Eu1 O7 2.387(2) .
Eu1 O3 2.405(3) .
Eu1 O8 2.419(3) .
Eu1 O4 2.423(3) .
Eu1 O6 2.458(3) .
Eu1 N3 2.603(3) .
Eu1 N1 2.605(3) .
Eu1 N2 2.661(3) .
Eu2 O15 2.326(2) .
Eu2 O11 2.380(3) .
Eu2 O14 2.392(3) .
Eu2 O13 2.405(3) .
Eu2 O16 2.409(3) .
Eu2 O12 2.461(3) .
Eu2 N4 2.569(3) .
Eu2 N6 2.623(3) .
Eu2 N5 2.650(3) .
F1 C33 1.347(8) .
F2 C33 1.212(7) .
F3 C33 1.252(6) .
F4 C47 1.335(5) .
F5 C47 1.344(4) .
F6 C47 1.325(5) .
F7 C59 1.346(5) .
F8 C59 1.338(5) .
F9 C59 1.332(5) .
F10 C37 1.328(5) .
F11 C37 1.317(6) .
F12 C37 1.326(5) .
F13 C51 1.253(9) .
F14 C51 1.281(7) .
F15 C51 1.351(9) .
F16 C67 1.355(6) .
F17 C67 1.329(5) .
F18 C67 1.304(5) .
O1 C9 1.350(5) .
O1 C8 1.462(6) .
O2 C15 1.331(5) .
O2 C16 1.467(5) .
O3 C30 1.255(5) .
O4 C32 1.260(5) .
O5 C44 1.266(5) .
O6 C46 1.255(5) .
O7 C56 1.253(4) .
O8 C58 1.270(4) .
O9 C76 1.343(5) .
O9 C75 1.456(6) .
O10 C82 1.338(5) .
O10 C83 1.448(6) .
O11 C34 1.254(5) .
O12 C36 1.276(5) .
O13 C48 1.251(5) .
O14 C50 1.260(5) .
O15 C64 1.247(5) .
O16 C66 1.250(5) .
O17 C91 1.394(9) .
O17 C93 1.422(8) .
N1 C15 1.273(5) .
N1 C17 1.489(5) .
N2 C14 1.327(5) .
N2 C10 1.340(5) .
N3 C9 1.273(5) .
N3 C7 1.484(6) .
N4 C76 1.274(6) .
N4 C74 1.492(6) .
N5 C81 1.323(6) .
N5 C77 1.354(5) .
N6 C82 1.264(5) .
N6 C84 1.488(5) .
C1 C2 1.373(8) .
C1 C6 1.380(8) .
C1 C7 1.520(7) .
C2 C3 1.407(11) .
C2 H2 0.9500 .
C3 C4 1.374(13) .
C3 H3 0.9500 .
C4 C5 1.330(12) .
C4 H4 0.9500 .
C5 C6 1.404(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.541(6) .
C7 H7 1.0000 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.462(6) .
C10 C11 1.390(6) .
C11 C12 1.358(7) .
C11 H11 0.9500 .
C12 C13 1.382(7) .
C12 H12 0.9500 .
C13 C14 1.401(6) .
C13 H13 0.9500 .
C14 C15 1.476(6) .
C16 C17 1.543(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.522(6) .
C17 H17 1.0000 .
C18 C23 1.385(6) .
C18 C19 1.395(6) .
C19 C20 1.387(6) .
C19 H19 0.9500 .
C20 C21 1.373(7) .
C20 H20 0.9500 .
C21 C22 1.383(7) .
C21 H21 0.9500 .
C22 C23 1.384(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C29 1.392(6) .
C24 C25 1.400(5) .
C24 H24 0.9500 .
C25 C26 1.390(6) .
C25 C30 1.506(6) .
C26 C27 1.364(6) .
C26 H26 0.9500 .
C27 C28 1.393(6) .
C27 H27 0.9500 .
C28 C29 1.377(6) .
C28 H28 0.9500 .
C29 C34 1.510(5) .
C30 C31 1.412(6) .
C31 C32 1.381(7) .
C31 H31 0.9500 .
C32 C33 1.532(6) .
C34 C35 1.414(6) .
C35 C36 1.373(6) .
C35 H35 0.9500 .
C36 C37 1.526(6) .
C38 C39 1.387(6) .
C38 C43 1.390(5) .
C38 H38 0.9500 .
C39 C40 1.388(6) .
C39 C44 1.490(6) .
C40 C41 1.391(6) .
C40 H40 0.9500 .
C41 C42 1.379(6) .
C41 H41 0.9500 .
C42 C43 1.396(6) .
C42 H42 0.9500 .
C43 C48 1.504(6) .
C44 C45 1.421(6) .
C45 C46 1.379(6) .
C45 H45 0.9500 .
C46 C47 1.538(5) .
C48 C49 1.404(6) .
C49 C50 1.383(6) .
C49 H49 0.9500 .
C50 C51 1.543(7) .
C52 C53 1.395(4) 2_656
C52 C53 1.395(4) .
C52 H52 0.9500 .
C53 C54 1.384(5) .
C53 C56 1.500(5) .
C54 C55 1.382(5) .
C54 H54 0.9500 .
C55 C54 1.382(5) 2_656
C55 H55 0.9500 .
C56 C57 1.415(5) .
C57 C58 1.368(5) .
C57 H57 0.9500 .
C58 C59 1.526(5) .
C60 C61 1.391(5) .
C60 C61 1.391(5) 2_656
C60 H60 0.9500 .
C61 C62 1.375(6) .
C61 C64 1.508(5) .
C62 C63 1.391(5) .
C62 H62 0.9500 .
C63 C62 1.391(5) 2_656
C63 H63 0.9500 .
C64 C65 1.403(6) .
C65 C66 1.392(6) .
C65 H65 0.9500 .
C66 C67 1.547(6) .
C68 C69 1.378(8) .
C68 C73 1.387(9) .
C68 C74 1.497(7) .
C69 C70 1.363(11) .
C69 H69 0.9500 .
C70 C71 1.351(15) .
C70 H70 0.9500 .
C71 C72 1.397(14) .
C71 H71 0.9500 .
C72 C73 1.395(9) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 C75 1.533(6) .
C74 H74 1.0000 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.452(7) .
C77 C78 1.374(7) .
C78 C79 1.377(9) .
C78 H78 0.9500 .
C79 C80 1.381(9) .
C79 H79 0.9500 .
C80 C81 1.396(6) .
C80 H80 0.9500 .
C81 C82 1.477(6) .
C83 C84 1.539(6) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.513(6) .
C84 H84 1.0000 .
C85 C86 1.385(6) .
C85 C90 1.390(6) .
C86 C87 1.373(7) .
C86 H86 0.9500 .
C87 C88 1.362(9) .
C87 H87 0.9500 .
C88 C89 1.376(9) .
C88 H88 0.9500 .
C89 C90 1.386(7) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C92 1.518(12) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.470(11) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
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_4
C6 C1 C2 C3 1.5(9) . .
C7 C1 C2 C3 -179.1(6) . .
C1 C2 C3 C4 -2.8(13) . .
C2 C3 C4 C5 3.6(15) . .
C3 C4 C5 C6 -3.1(14) . .
C2 C1 C6 C5 -0.9(8) . .
C7 C1 C6 C5 179.7(5) . .
C4 C5 C6 C1 1.7(11) . .
C9 N3 C7 C1 134.8(4) . .
Eu1 N3 C7 C1 -50.1(5) . .
C9 N3 C7 C8 11.9(4) . .
Eu1 N3 C7 C8 -173.1(3) . .
C2 C1 C7 N3 129.2(5) . .
C6 C1 C7 N3 -51.3(6) . .
C2 C1 C7 C8 -114.0(5) . .
C6 C1 C7 C8 65.4(6) . .
C9 O1 C8 C7 12.5(4) . .
N3 C7 C8 O1 -14.7(4) . .
C1 C7 C8 O1 -137.6(4) . .
C7 N3 C9 O1 -4.5(5) . .
Eu1 N3 C9 O1 179.7(3) . .
C7 N3 C9 C10 174.2(4) . .
Eu1 N3 C9 C10 -1.6(5) . .
C8 O1 C9 N3 -5.6(5) . .
C8 O1 C9 C10 175.6(4) . .
C14 N2 C10 C11 -2.2(6) . .
Eu1 N2 C10 C11 178.3(3) . .
C14 N2 C10 C9 178.3(3) . .
Eu1 N2 C10 C9 -1.2(4) . .
N3 C9 C10 N2 1.9(6) . .
O1 C9 C10 N2 -179.4(3) . .
N3 C9 C10 C11 -177.6(4) . .
O1 C9 C10 C11 1.1(6) . .
N2 C10 C11 C12 1.0(6) . .
C9 C10 C11 C12 -179.6(4) . .
C10 C11 C12 C13 0.9(7) . .
C11 C12 C13 C14 -1.5(7) . .
C10 N2 C14 C13 1.6(6) . .
Eu1 N2 C14 C13 -178.9(3) . .
C10 N2 C14 C15 -178.5(3) . .
Eu1 N2 C14 C15 1.1(4) . .
C12 C13 C14 N2 0.2(6) . .
C12 C13 C14 C15 -179.7(4) . .
C17 N1 C15 O2 1.3(5) . .
Eu1 N1 C15 O2 -177.3(2) . .
C17 N1 C15 C14 -179.9(3) . .
Eu1 N1 C15 C14 1.5(5) . .
C16 O2 C15 N1 7.3(5) . .
C16 O2 C15 C14 -171.6(3) . .
N2 C14 C15 N1 -1.7(5) . .
C13 C14 C15 N1 178.2(4) . .
N2 C14 C15 O2 177.2(3) . .
C13 C14 C15 O2 -2.9(6) . .
C15 O2 C16 C17 -11.9(4) . .
C15 N1 C17 C18 113.1(4) . .
Eu1 N1 C17 C18 -68.5(4) . .
C15 N1 C17 C16 -8.8(4) . .
Eu1 N1 C17 C16 169.6(3) . .
O2 C16 C17 N1 12.4(4) . .
O2 C16 C17 C18 -107.8(4) . .
N1 C17 C18 C23 131.7(4) . .
C16 C17 C18 C23 -112.6(4) . .
N1 C17 C18 C19 -51.4(5) . .
C16 C17 C18 C19 64.3(5) . .
C23 C18 C19 C20 0.7(6) . .
C17 C18 C19 C20 -176.2(4) . .
C18 C19 C20 C21 -1.2(7) . .
C19 C20 C21 C22 0.5(7) . .
C20 C21 C22 C23 0.8(7) . .
C21 C22 C23 C18 -1.2(6) . .
C19 C18 C23 C22 0.5(6) . .
C17 C18 C23 C22 177.4(4) . .
C29 C24 C25 C26 -1.4(6) . .
C29 C24 C25 C30 -178.0(4) . .
C24 C25 C26 C27 1.1(6) . .
C30 C25 C26 C27 177.9(4) . .
C25 C26 C27 C28 -0.1(7) . .
C26 C27 C28 C29 -0.7(7) . .
C27 C28 C29 C24 0.4(7) . .
C27 C28 C29 C34 -174.6(4) . .
C25 C24 C29 C28 0.7(6) . .
C25 C24 C29 C34 175.8(4) . .
Eu1 O3 C30 C31 34.6(6) . .
Eu1 O3 C30 C25 -147.3(3) . .
C26 C25 C30 O3 -0.4(5) . .
C24 C25 C30 O3 176.3(4) . .
C26 C25 C30 C31 177.7(4) . .
C24 C25 C30 C31 -5.6(6) . .
O3 C30 C31 C32 -2.6(7) . .
C25 C30 C31 C32 179.4(4) . .
Eu1 O4 C32 C31 -11.5(7) . .
Eu1 O4 C32 C33 169.6(3) . .
C30 C31 C32 O4 -8.1(8) . .
C30 C31 C32 C33 170.8(4) . .
O4 C32 C33 F2 -65.9(8) . .
C31 C32 C33 F2 115.0(7) . .
O4 C32 C33 F3 158.9(6) . .
C31 C32 C33 F3 -20.2(8) . .
O4 C32 C33 F1 47.8(7) . .
C31 C32 C33 F1 -131.2(6) . .
Eu2 O11 C34 C35 44.3(6) . .
Eu2 O11 C34 C29 -135.4(3) . .
C28 C29 C34 O11 153.4(4) . .
C24 C29 C34 O11 -21.6(6) . .
C28 C29 C34 C35 -26.3(6) . .
C24 C29 C34 C35 158.6(4) . .
O11 C34 C35 C36 -4.9(7) . .
C29 C34 C35 C36 174.8(4) . .
Eu2 O12 C36 C35 -19.7(6) . .
Eu2 O12 C36 C37 160.9(3) . .
C34 C35 C36 O12 -6.6(7) . .
C34 C35 C36 C37 172.9(4) . .
O12 C36 C37 F11 -50.2(5) . .
C35 C36 C37 F11 130.3(5) . .
O12 C36 C37 F12 -172.3(4) . .
C35 C36 C37 F12 8.2(6) . .
O12 C36 C37 F10 67.5(5) . .
C35 C36 C37 F10 -112.0(5) . .
C43 C38 C39 C40 0.4(6) . .
C43 C38 C39 C44 175.2(4) . .
C38 C39 C40 C41 0.6(7) . .
C44 C39 C40 C41 -174.0(4) . .
C39 C40 C41 C42 -0.6(7) . .
C40 C41 C42 C43 -0.4(7) . .
C39 C38 C43 C42 -1.4(6) . .
C39 C38 C43 C48 -179.3(4) . .
C41 C42 C43 C38 1.3(7) . .
C41 C42 C43 C48 179.4(4) . .
Eu1 O5 C44 C45 39.8(6) . .
Eu1 O5 C44 C39 -140.6(3) . .
C38 C39 C44 O5 -19.2(5) . .
C40 C39 C44 O5 155.4(4) . .
C38 C39 C44 C45 160.4(4) . .
C40 C39 C44 C45 -24.9(6) . .
O5 C44 C45 C46 -0.7(6) . .
C39 C44 C45 C46 179.7(4) . .
Eu1 O6 C46 C45 -23.9(6) . .
Eu1 O6 C46 C47 158.5(2) . .
C44 C45 C46 O6 -5.4(7) . .
C44 C45 C46 C47 172.1(3) . .
O6 C46 C47 F6 100.7(4) . .
C45 C46 C47 F6 -77.2(4) . .
O6 C46 C47 F4 -19.7(5) . .
C45 C46 C47 F4 162.4(3) . .
O6 C46 C47 F5 -138.9(3) . .
C45 C46 C47 F5 43.2(5) . .
Eu2 O13 C48 C49 20.2(7) . .
Eu2 O13 C48 C43 -161.8(3) . .
C38 C43 C48 O13 168.7(4) . .
C42 C43 C48 O13 -9.3(6) . .
C38 C43 C48 C49 -13.2(6) . .
C42 C43 C48 C49 168.9(4) . .
O13 C48 C49 C50 -1.1(7) . .
C43 C48 C49 C50 -179.1(4) . .
Eu2 O14 C50 C49 -4.8(8) . .
Eu2 O14 C50 C51 177.5(4) . .
C48 C49 C50 O14 -6.1(8) . .
C48 C49 C50 C51 171.6(5) . .
O14 C50 C51 F13 -55.5(8) . .
C49 C50 C51 F13 126.5(6) . .
O14 C50 C51 F14 173.3(6) . .
C49 C50 C51 F14 -4.7(10) . .
O14 C50 C51 F15 57.2(7) . .
C49 C50 C51 F15 -120.8(6) . .
C53 C52 C53 C54 -0.1(3) 2_656 .
C53 C52 C53 C56 -176.5(4) 2_656 .
C52 C53 C54 C55 0.2(5) . .
C56 C53 C54 C55 176.7(3) . .
C53 C54 C55 C54 -0.1(3) . 2_656
Eu1 O7 C56 C57 -12.0(5) . .
Eu1 O7 C56 C53 168.7(2) . .
C54 C53 C56 O7 -13.0(5) . .
C52 C53 C56 O7 163.5(3) . .
C54 C53 C56 C57 167.7(4) . .
C52 C53 C56 C57 -15.9(5) . .
O7 C56 C57 C58 -11.1(6) . .
C53 C56 C57 C58 168.2(4) . .
Eu1 O8 C58 C57 23.0(6) . .
Eu1 O8 C58 C59 -159.4(3) . .
C56 C57 C58 O8 4.3(7) . .
C56 C57 C58 C59 -173.2(4) . .
O8 C58 C59 F9 49.6(5) . .
C57 C58 C59 F9 -132.4(4) . .
O8 C58 C59 F8 171.7(4) . .
C57 C58 C59 F8 -10.4(5) . .
O8 C58 C59 F7 -68.6(4) . .
C57 C58 C59 F7 109.3(4) . .
C61 C60 C61 C62 0.5(3) 2_656 .
C61 C60 C61 C64 -179.7(4) 2_656 .
C60 C61 C62 C63 -1.0(5) . .
C64 C61 C62 C63 179.1(3) . .
C61 C62 C63 C62 0.5(3) . 2_656
Eu2 O15 C64 C65 -18.1(6) . .
Eu2 O15 C64 C61 162.4(2) . .
C62 C61 C64 O15 10.4(5) . .
C60 C61 C64 O15 -169.5(3) . .
C62 C61 C64 C65 -169.2(4) . .
C60 C61 C64 C65 10.9(5) . .
O15 C64 C65 C66 4.6(6) . .
C61 C64 C65 C66 -175.9(4) . .
Eu2 O16 C66 C65 -6.9(7) . .
Eu2 O16 C66 C67 174.1(3) . .
C64 C65 C66 O16 7.4(7) . .
C64 C65 C66 C67 -173.6(4) . .
O16 C66 C67 F18 58.2(5) . .
C65 C66 C67 F18 -121.0(4) . .
O16 C66 C67 F17 -177.6(4) . .
C65 C66 C67 F17 3.3(6) . .
O16 C66 C67 F16 -59.7(5) . .
C65 C66 C67 F16 121.2(4) . .
C73 C68 C69 C70 1.0(10) . .
C74 C68 C69 C70 -178.6(7) . .
C68 C69 C70 C71 -1.9(14) . .
C69 C70 C71 C72 0.9(17) . .
C70 C71 C72 C73 1.0(16) . .
C69 C68 C73 C72 0.9(9) . .
C74 C68 C73 C72 -179.4(6) . .
C71 C72 C73 C68 -1.9(12) . .
C76 N4 C74 C68 120.9(4) . .
Eu2 N4 C74 C68 -57.1(5) . .
C76 N4 C74 C75 -2.7(5) . .
Eu2 N4 C74 C75 179.4(3) . .
C69 C68 C74 N4 132.3(5) . .
C73 C68 C74 N4 -47.3(6) . .
C69 C68 C74 C75 -111.7(6) . .
C73 C68 C74 C75 68.7(6) . .
C76 O9 C75 C74 -1.1(5) . .
N4 C74 C75 O9 2.2(5) . .
C68 C74 C75 O9 -118.3(5) . .
C74 N4 C76 O9 2.3(5) . .
Eu2 N4 C76 O9 -179.5(3) . .
C74 N4 C76 C77 -176.7(4) . .
Eu2 N4 C76 C77 1.5(6) . .
C75 O9 C76 N4 -0.8(5) . .
C75 O9 C76 C77 178.3(4) . .
C81 N5 C77 C78 -1.7(7) . .
Eu2 N5 C77 C78 -174.0(4) . .
C81 N5 C77 C76 175.2(4) . .
Eu2 N5 C77 C76 2.9(5) . .
N4 C76 C77 N5 -2.9(6) . .
O9 C76 C77 N5 178.1(4) . .
N4 C76 C77 C78 173.9(5) . .
O9 C76 C77 C78 -5.2(7) . .
N5 C77 C78 C79 1.2(8) . .
C76 C77 C78 C79 -175.3(5) . .
C77 C78 C79 C80 0.2(10) . .
C78 C79 C80 C81 -1.1(9) . .
C77 N5 C81 C80 0.7(7) . .
Eu2 N5 C81 C80 173.0(4) . .
C77 N5 C81 C82 -178.5(4) . .
Eu2 N5 C81 C82 -6.3(5) . .
C79 C80 C81 N5 0.6(8) . .
C79 C80 C81 C82 179.8(5) . .
C84 N6 C82 O10 3.1(5) . .
Eu2 N6 C82 O10 -164.7(3) . .
C84 N6 C82 C81 -176.7(4) . .
Eu2 N6 C82 C81 15.4(5) . .
C83 O10 C82 N6 2.7(5) . .
C83 O10 C82 C81 -177.4(4) . .
N5 C81 C82 N6 -6.2(6) . .
C80 C81 C82 N6 174.6(5) . .
N5 C81 C82 O10 173.9(4) . .
C80 C81 C82 O10 -5.3(6) . .
C82 O10 C83 C84 -7.0(5) . .
C82 N6 C84 C85 114.5(4) . .
Eu2 N6 C84 C85 -80.0(4) . .
C82 N6 C84 C83 -7.0(4) . .
Eu2 N6 C84 C83 158.4(3) . .
O10 C83 C84 N6 8.4(4) . .
O10 C83 C84 C85 -111.1(4) . .
N6 C84 C85 C86 -65.1(5) . .
C83 C84 C85 C86 49.6(6) . .
N6 C84 C85 C90 116.1(4) . .
C83 C84 C85 C90 -129.3(4) . .
C90 C85 C86 C87 1.9(7) . .
C84 C85 C86 C87 -177.0(5) . .
C85 C86 C87 C88 -1.6(9) . .
C86 C87 C88 C89 0.3(9) . .
C87 C88 C89 C90 0.8(8) . .
C88 C89 C90 C85 -0.5(8) . .
C86 C85 C90 C89 -0.9(7) . .
C84 C85 C90 C89 178.1(4) . .
C93 O17 C91 C92 175.0(6) . .
C91 O17 C93 C94 166.4(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.013 0.006 1312 252 ' '
2 0.000 0.513 -0.023 1312 252 ' '
3 0.500 0.440 0.000 134 14 ' '
4 0.000 0.940 0.000 134 14 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168335234
