#------------------------------------------------------------------------------
#$Date: 2025-11-06 02:29:02 +0200 (Thu, 06 Nov 2025) $
#$Revision: 303207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/98/7719813.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_7719813
loop_
_publ_author_name
'Qian, Kun'
'Klepetarova, Blanka'
'Bour, Petr'
'Wu, Tao'
_publ_section_title
;
 Hydrogen-Bond-Stabilized Chiral Tetrakis Eu(III) Complex with Strong
 Circularly Polarized Luminescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02294K
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C58 H59 Eu1 F28 N1 Na1 O8'
_chemical_formula_sum            'C58 H59 Eu F28 N Na O8'
_chemical_formula_weight         1605.00
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2025-09-19 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0593(4)
_cell_length_b                   20.8865(6)
_cell_length_c                   24.0412(7)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1733
_cell_measurement_theta_min      3.3843
_cell_volume                     6557.6(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  Unknown
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_unetI/netI     0.173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87615
_diffrn_reflns_theta_full        68.238
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         2.802
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.109
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 4653 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.0187(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11851
_refine_ls_number_restraints     2095
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0021603
_refine_ls_shift/su_mean         0.0000451
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1024
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                10740
_reflns_number_total             11851
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.43
_oxford_diffrn_Wilson_scale      317.44
_oxford_refine_ls_scale          0.067015(9)
_cod_data_source_file            d5dt02294k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C58 H59 Eu1 F28 N1 Na1 O8'
_cod_database_code               7719813
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0431
_reflns_number_all               11851
_oxford_hooft_y                  0.0250(4)
_oxford_bijvoet_difference       0.0187(16)
_oxford_refined_flack_x          0.003(2)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Eu1 Eu 0.309839(15) 0.654131(10) 0.737022(9) 0.0248 1.0000 Uani . U . . . .
O2 O 0.47403(19) 0.65098(13) 0.69283(11) 0.0321 1.0000 Uani . U . . . .
C3 C 0.5048(3) 0.66875(17) 0.64434(16) 0.0303 1.0000 Uani . U . . . .
C4 C 0.6066(3) 0.6372(2) 0.62824(19) 0.0399 1.0000 Uani . U . . . .
F5 F 0.66088(18) 0.62260(15) 0.67428(13) 0.0576 1.0000 Uani . U . . . .
F6 F 0.6654(2) 0.67661(15) 0.59723(15) 0.0641 1.0000 Uani . U . . . .
C7 C 0.5934(4) 0.5739(2) 0.5972(2) 0.0510 1.0000 Uani . U . . . .
F8 F 0.5448(3) 0.53211(15) 0.63062(16) 0.0741 1.0000 Uani . U . . . .
F9 F 0.5334(4) 0.5835(2) 0.55281(16) 0.1025 1.0000 Uani . U . . . .
C10 C 0.6912(6) 0.5410(3) 0.5771(3) 0.0883 1.0000 Uani . U . . . .
F11 F 0.6642(4) 0.48553(19) 0.5518(2) 0.1168 1.0000 Uani . U . . . .
F12 F 0.7494(4) 0.5266(3) 0.6177(3) 0.1618 1.0000 Uani . U . . . .
F13 F 0.7366(5) 0.5751(2) 0.5395(3) 0.2031 1.0000 Uani . U . . . .
C14 C 0.4566(3) 0.70941(19) 0.60916(17) 0.0339 1.0000 Uani . U . . . .
C15 C 0.4799(3) 0.7319(2) 0.55047(19) 0.0458 1.0000 Uani . U . . . .
C16 C 0.3707(4) 0.7362(2) 0.52587(19) 0.0480 1.0000 Uani . U . . . .
C17 C 0.3324(4) 0.7822(2) 0.5732(2) 0.0476 1.0000 Uani . U . . . .
C18 C 0.3633(3) 0.74146(18) 0.62384(17) 0.0340 1.0000 Uani . U . . . .
O19 O 0.3155(2) 0.74019(12) 0.66856(12) 0.0363 1.0000 Uani . U . . . .
C20 C 0.2196(4) 0.8014(3) 0.5731(2) 0.0688 1.0000 Uani . U . . . .
C21 C 0.4127(5) 0.8364(2) 0.5718(3) 0.0635 1.0000 Uani . U . . . .
C22 C 0.5127(4) 0.8018(3) 0.5544(3) 0.0621 1.0000 Uani . U . . . .
C23 C 0.3689(5) 0.7667(3) 0.4674(2) 0.0710 1.0000 Uani . U . . . .
O24 O 0.3614(2) 0.54392(12) 0.72413(12) 0.0365 1.0000 Uani . U . . . .
C25 C 0.3208(3) 0.49564(18) 0.69912(18) 0.0370 1.0000 Uani . U . . . .
C26 C 0.2397(4) 0.49599(18) 0.66435(18) 0.0380 1.0000 Uani . U . . . .
C27 C 0.1967(3) 0.55524(17) 0.64460(15) 0.0340 1.0000 Uani . U . . . .
O28 O 0.2191(2) 0.61073(12) 0.65791(12) 0.0385 1.0000 Uani . U . . . .
C29 C 0.1195(4) 0.5374(2) 0.59910(18) 0.0451 1.0000 Uani . U . . . .
C30 C 0.0762(4) 0.4735(2) 0.6243(2) 0.0479 1.0000 Uani . U . . . .
C31 C 0.1846(4) 0.4437(2) 0.6318(2) 0.0484 1.0000 Uani . U . . . .
C32 C 0.2273(5) 0.4473(3) 0.5727(2) 0.0686 1.0000 Uani . U . . . .
C33 C 0.1858(6) 0.5118(2) 0.5509(2) 0.0629 1.0000 Uani . U . . . .
C34 C 0.0197(4) 0.4829(3) 0.6788(2) 0.0589 1.0000 Uani . U . . . .
C35 C 0.0077(5) 0.4368(3) 0.5840(3) 0.0707 1.0000 Uani . U . . . .
C36 C 0.0457(5) 0.5899(2) 0.5834(2) 0.0607 1.0000 Uani . U . . . .
C37 C 0.3770(4) 0.4329(2) 0.7119(2) 0.0502 1.0000 Uani . U . . . .
F38 F 0.3681(3) 0.39025(14) 0.66889(16) 0.0731 1.0000 Uani . U . . . .
F39 F 0.4793(2) 0.44482(14) 0.71817(18) 0.0771 1.0000 Uani . U . . . .
C40 C 0.3426(4) 0.3987(2) 0.7641(3) 0.0634 1.0000 Uani . U . . . .
F41 F 0.2444(2) 0.38222(13) 0.75722(15) 0.0609 1.0000 Uani . U . . . .
F42 F 0.3484(4) 0.43965(19) 0.80671(15) 0.0944 1.0000 Uani . U . . . .
C43 C 0.4045(6) 0.3368(4) 0.7785(4) 0.0998 1.0000 Uani . U . . . .
F44 F 0.4111(4) 0.29677(19) 0.7366(3) 0.1221 1.0000 Uani . U . . . .
F45 F 0.4968(4) 0.3525(3) 0.7959(3) 0.1625 1.0000 Uani . U . . . .
F46 F 0.3571(5) 0.3080(2) 0.8204(3) 0.1428 1.0000 Uani . U . . . .
O47 O 0.1422(2) 0.70363(13) 0.73501(14) 0.0391 1.0000 Uani . U . . . .
C48 C 0.0615(3) 0.69015(19) 0.7594(2) 0.0388 1.0000 Uani . U . . . .
C49 C -0.0406(3) 0.7236(2) 0.7489(2) 0.0499 1.0000 Uani . U . . . .
C50 C -0.0870(4) 0.7219(2) 0.8078(3) 0.0540 1.0000 Uani . U . . . .
C51 C -0.0717(4) 0.6490(3) 0.8141(3) 0.0714 1.0000 Uani . U . . . .
C52 C 0.0445(4) 0.6436(2) 0.8015(3) 0.0581 1.0000 Uani . U . . . .
C53 C 0.1213(5) 0.6049(3) 0.8214(3) 0.0663 1.0000 Uani . U . . . .
O54 O 0.2112(3) 0.60130(16) 0.80132(15) 0.0555 1.0000 Uani . U . . . .
C55 C 0.1056(5) 0.5606(3) 0.8738(3) 0.0657 1.0000 Uani . U . . . .
F56 F 0.0469(4) 0.59075(17) 0.91377(15) 0.0904 1.0000 Uani . U . . . .
F57 F 0.1967(3) 0.54830(18) 0.89954(15) 0.0794 1.0000 Uani . U . . . .
C58 C 0.0582(5) 0.4988(3) 0.8586(3) 0.0756 1.0000 Uani . U . . . .
F59 F 0.1059(4) 0.47562(16) 0.81370(16) 0.0840 1.0000 Uani . U . . . .
F60 F -0.0398(3) 0.5100(2) 0.8410(3) 0.1245 1.0000 Uani . U . . . .
C61 C -0.1263(5) 0.6210(3) 0.7650(4) 0.1002 1.0000 Uani . U . . . .
C62 C -0.1041(4) 0.6699(4) 0.7186(3) 0.0873 1.0000 Uani . U . . . .
C63 C -0.0268(5) 0.7624(3) 0.8485(3) 0.0788 1.0000 Uani . U . . . .
C64 C -0.2004(4) 0.7407(3) 0.8109(3) 0.0779 1.0000 Uani . U . . . .
C65 C -0.0324(4) 0.7857(3) 0.7169(3) 0.0744 1.0000 Uani . U . . . .
O66 O 0.4371(2) 0.62712(15) 0.80509(12) 0.0423 1.0000 Uani . U . . . .
C67 C 0.4379(3) 0.6358(2) 0.85791(17) 0.0390 1.0000 Uani . U . . . .
C68 C 0.3953(4) 0.6861(2) 0.88540(17) 0.0420 1.0000 Uani . U . . . .
C69 C 0.3371(4) 0.7351(2) 0.85710(18) 0.0415 1.0000 Uani . U . . . .
O70 O 0.3135(3) 0.73850(13) 0.80685(12) 0.0447 1.0000 Uani . U . . . .
C71 C 0.3051(5) 0.7830(2) 0.9016(2) 0.0548 1.0000 Uani . U . . . .
C72 C 0.2234(5) 0.7454(3) 0.9356(2) 0.0629 1.0000 Uani . U . . . .
C73 C 0.2845(5) 0.6945(3) 0.9681(2) 0.0593 1.0000 Uani . U . . . .
C74 C 0.3955(4) 0.7060(2) 0.94676(19) 0.0520 1.0000 Uani . U . . . .
C75 C 0.3984(5) 0.7801(2) 0.9402(2) 0.0613 1.0000 Uani . U . . . .
C76 C 0.4966(6) 0.8040(3) 0.9150(3) 0.0839 1.0000 Uani . U . . . .
C77 C 0.3839(7) 0.8148(3) 0.9967(2) 0.0885 1.0000 Uani . U . . . .
C78 C 0.2678(6) 0.8468(3) 0.8799(3) 0.0787 1.0000 Uani . U . . . .
C79 C 0.4984(3) 0.5831(2) 0.88946(18) 0.0405 1.0000 Uani . U . . . .
F80 F 0.4927(2) 0.52734(12) 0.86092(12) 0.0511 1.0000 Uani . U . . . .
F81 F 0.4598(2) 0.57216(14) 0.94045(11) 0.0528 1.0000 Uani . U . . . .
C82 C 0.6122(4) 0.5987(2) 0.8958(2) 0.0494 1.0000 Uani . U . . . .
F83 F 0.6505(2) 0.60729(17) 0.84375(14) 0.0663 1.0000 Uani . U . . . .
F84 F 0.6227(2) 0.65372(18) 0.92283(17) 0.0848 1.0000 Uani . U . . . .
C85 C 0.6799(4) 0.5473(3) 0.9245(2) 0.0655 1.0000 Uani . U . . . .
F86 F 0.7754(3) 0.5673(2) 0.9255(2) 0.0953 1.0000 Uani . U . . . .
F87 F 0.6511(3) 0.5411(4) 0.97481(18) 0.1596 1.0000 Uani . U . . . .
F88 F 0.6778(3) 0.49391(19) 0.8988(2) 0.1104 1.0000 Uani . U . . . .
N89 N 0.6751(3) 0.4888(2) 0.7571(2) 0.0583 1.0000 Uani . . . . . .
C90 C 0.7207(3) 0.4435(2) 0.7643(2) 0.0493 1.0000 Uani . U . . . .
C91 C 0.7816(6) 0.3858(3) 0.7725(3) 0.0847 1.0000 Uani . U . . . .
F92 F 0.0029(6) 0.3972(3) 0.8887(3) 0.1756 1.0000 Uani . U . . . .
C93 C 0.0567(12) 0.4472(5) 0.9052(5) 0.1354 1.0000 Uani . U . . . .
F94 F 0.0307(10) 0.4701(3) 0.9498(3) 0.2706 1.0000 Uani . U . . . .
F95 F 0.1537(7) 0.4249(4) 0.9081(4) 0.2003 1.0000 Uani . U . . . .
C5 C 0.3142(4) 0.6737(3) 0.5235(2) 0.0559 1.0000 Uani . U . . . .
H151 H 0.5273 0.7046 0.5298 0.0540 1.0000 Uiso R . . . . .
H203 H 0.2059 0.8325 0.6015 0.0960 1.0000 Uiso R . . . . .
H202 H 0.2037 0.8202 0.5375 0.0960 1.0000 Uiso R . . . . .
H201 H 0.1761 0.7645 0.5789 0.0960 1.0000 Uiso R . . . . .
H212 H 0.3924 0.8682 0.5440 0.0788 1.0000 Uiso R . . . . .
H211 H 0.4194 0.8569 0.6079 0.0790 1.0000 Uiso R . . . . .
H221 H 0.5363 0.8168 0.5183 0.0750 1.0000 Uiso R . . . . .
H222 H 0.5654 0.8082 0.5822 0.0750 1.0000 Uiso R . . . . .
H233 H 0.3027 0.7609 0.4509 0.1019 1.0000 Uiso R . . . . .
H232 H 0.4200 0.7468 0.4446 0.1019 1.0000 Uiso R . . . . .
H231 H 0.3834 0.8114 0.4710 0.1019 1.0000 Uiso R . . . . .
H311 H 0.1844 0.4008 0.6483 0.0598 1.0000 Uiso R . . . . .
H322 H 0.1995 0.4128 0.5504 0.0839 1.0000 Uiso R . . . . .
H321 H 0.3017 0.4450 0.5723 0.0840 1.0000 Uiso R . . . . .
H331 H 0.1457 0.5069 0.5171 0.0730 1.0000 Uiso R . . . . .
H332 H 0.2426 0.5409 0.5437 0.0730 1.0000 Uiso R . . . . .
H343 H 0.0148 0.4426 0.6978 0.0850 1.0000 Uiso R . . . . .
H342 H -0.0483 0.4984 0.6715 0.0850 1.0000 Uiso R . . . . .
H341 H 0.0554 0.5133 0.7019 0.0849 1.0000 Uiso R . . . . .
H353 H -0.0231 0.4020 0.6040 0.1120 1.0000 Uiso R . . . . .
H352 H 0.0465 0.4200 0.5533 0.1120 1.0000 Uiso R . . . . .
H351 H -0.0450 0.4649 0.5704 0.1120 1.0000 Uiso R . . . . .
H361 H 0.0012 0.5741 0.5548 0.0940 1.0000 Uiso R . . . . .
H363 H 0.0837 0.6258 0.5694 0.0939 1.0000 Uiso R . . . . .
H362 H 0.0054 0.6029 0.6148 0.0940 1.0000 Uiso R . . . . .
H511 H -0.0920 0.6322 0.8504 0.0790 1.0000 Uiso R . . . . .
H612 H -0.1998 0.6190 0.7719 0.1179 1.0000 Uiso R . . . . .
H611 H -0.1003 0.5783 0.7560 0.1178 1.0000 Uiso R . . . . .
H621 H -0.1663 0.6867 0.7022 0.1051 1.0000 Uiso R . . . . .
H622 H -0.0616 0.6501 0.6903 0.1049 1.0000 Uiso R . . . . .
H631 H -0.0423 0.7494 0.8857 0.1100 1.0000 Uiso R . . . . .
H633 H -0.0445 0.8065 0.8437 0.1100 1.0000 Uiso R . . . . .
H632 H 0.0451 0.7577 0.8422 0.1100 1.0000 Uiso R . . . . .
H641 H -0.2261 0.7315 0.8473 0.1080 1.0000 Uiso R . . . . .
H643 H -0.2377 0.7163 0.7838 0.1079 1.0000 Uiso R . . . . .
H642 H -0.2086 0.7856 0.8035 0.1079 1.0000 Uiso R . . . . .
H651 H -0.0985 0.8052 0.7145 0.1209 1.0000 Uiso R . . . . .
H652 H -0.0070 0.7769 0.6803 0.1209 1.0000 Uiso R . . . . .
H653 H 0.0139 0.8140 0.7356 0.1209 1.0000 Uiso R . . . . .
H722 H 0.1750 0.7249 0.9107 0.0760 1.0000 Uiso R . . . . .
H721 H 0.1861 0.7730 0.9612 0.0760 1.0000 Uiso R . . . . .
H732 H 0.2608 0.6516 0.9601 0.0711 1.0000 Uiso R . . . . .
H731 H 0.2797 0.7022 1.0078 0.0710 1.0000 Uiso R . . . . .
H741 H 0.4499 0.6876 0.9697 0.0640 1.0000 Uiso R . . . . .
H761 H 0.5448 0.8156 0.9438 0.1211 1.0000 Uiso R . . . . .
H762 H 0.5263 0.7716 0.8918 0.1210 1.0000 Uiso R . . . . .
H763 H 0.4818 0.8411 0.8927 0.1211 1.0000 Uiso R . . . . .
H772 H 0.4488 0.8193 1.0150 0.1290 1.0000 Uiso R . . . . .
H771 H 0.3381 0.7913 1.0201 0.1290 1.0000 Uiso R . . . . .
H773 H 0.3560 0.8566 0.9898 0.1289 1.0000 Uiso R . . . . .
H782 H 0.2565 0.8758 0.9104 0.1089 1.0000 Uiso R . . . . .
H781 H 0.2047 0.8401 0.8603 0.1089 1.0000 Uiso R . . . . .
H783 H 0.3177 0.8649 0.8550 0.1090 1.0000 Uiso R . . . . .
H912 H 0.8515 0.3922 0.7626 0.1102 1.0000 Uiso R . . . . .
H911 H 0.7530 0.3524 0.7500 0.1099 1.0000 Uiso R . . . . .
H913 H 0.7762 0.3743 0.8112 0.1100 1.0000 Uiso R . . . . .
H52 H 0.2489 0.6790 0.5060 0.0820 1.0000 Uiso R . . . . .
H51 H 0.3542 0.6440 0.5024 0.0819 1.0000 Uiso R . . . . .
H53 H 0.3046 0.6574 0.5604 0.0820 1.0000 Uiso R . . . . .
Na1 Na 0.53248(12) 0.56133(8) 0.74741(7) 0.0399 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Eu -8.9294 11.1857 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227 123.1740
2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.1353 0.1239 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Eu1 . O19 . 72.15(9) yes
O2 . Eu1 . O24 . 70.58(9) yes
O19 . Eu1 . O24 . 127.35(9) yes
O2 . Eu1 . C27 . 94.76(10) yes
O19 . Eu1 . C27 . 91.15(9) yes
O24 . Eu1 . C27 . 56.97(9) yes
O2 . Eu1 . O28 . 94.56(10) yes
O19 . Eu1 . O28 . 76.13(9) yes
O24 . Eu1 . O28 . 71.26(9) yes
C27 . Eu1 . O28 . 15.79(9) yes
O2 . Eu1 . O47 . 144.35(9) yes
O19 . Eu1 . O47 . 72.50(10) yes
O24 . Eu1 . O47 . 130.97(9) yes
C27 . Eu1 . O47 . 81.52(10) yes
O28 . Eu1 . O47 . 72.62(10) yes
O2 . Eu1 . O54 . 142.05(10) yes
O19 . Eu1 . O54 . 145.71(11) yes
O24 . Eu1 . O54 . 77.59(11) yes
C27 . Eu1 . O54 . 84.46(12) yes
O28 . Eu1 . O54 . 94.27(12) yes
O2 . Eu1 . O66 . 71.09(10) yes
O19 . Eu1 . O66 . 127.78(11) yes
O24 . Eu1 . O66 . 70.77(10) yes
C27 . Eu1 . O66 . 127.47(10) yes
O28 . Eu1 . O66 . 141.99(10) yes
O2 . Eu1 . O70 . 107.96(11) yes
O19 . Eu1 . O70 . 86.06(9) yes
O24 . Eu1 . O70 . 140.53(10) yes
C27 . Eu1 . O70 . 154.94(11) yes
O28 . Eu1 . O70 . 145.46(10) yes
O2 . Eu1 . Na1 . 43.37(7) yes
O19 . Eu1 . Na1 . 115.51(7) yes
O24 . Eu1 . Na1 . 41.52(7) yes
C27 . Eu1 . Na1 . 94.10(8) yes
O28 . Eu1 . Na1 . 104.80(7) yes
O47 . Eu1 . O54 . 73.21(10) yes
O47 . Eu1 . O66 . 137.74(11) yes
O54 . Eu1 . O66 . 79.42(12) yes
O47 . Eu1 . O70 . 73.88(11) yes
O54 . Eu1 . O70 . 83.95(13) yes
O66 . Eu1 . O70 . 71.72(10) yes
O47 . Eu1 . Na1 . 171.10(7) yes
O54 . Eu1 . Na1 . 98.74(8) yes
O66 . Eu1 . Na1 . 41.11(8) yes
O70 . Eu1 . Na1 . 109.58(8) yes
Eu1 . O2 . C3 . 132.3(2) yes
Eu1 . O2 . Na1 . 93.63(10) yes
C3 . O2 . Na1 . 128.2(2) yes
O2 . C3 . C4 . 112.0(3) yes
O2 . C3 . C14 . 127.0(3) yes
C4 . C3 . C14 . 121.0(3) yes
C3 . C4 . F5 . 110.2(4) yes
C3 . C4 . F6 . 111.7(3) yes
F5 . C4 . F6 . 107.0(3) yes
C3 . C4 . C7 . 113.4(4) yes
F5 . C4 . C7 . 105.4(4) yes
F6 . C4 . C7 . 108.8(4) yes
C4 . F5 . Na1 . 108.1(2) yes
C4 . C7 . F8 . 108.8(4) yes
C4 . C7 . F9 . 109.0(4) yes
F8 . C7 . F9 . 107.3(5) yes
C4 . C7 . C10 . 116.7(5) yes
F8 . C7 . C10 . 106.9(4) yes
F9 . C7 . C10 . 107.8(5) yes
C7 . C10 . F11 . 107.9(7) yes
C7 . C10 . F12 . 111.3(6) yes
F11 . C10 . F12 . 107.4(6) yes
C7 . C10 . F13 . 110.8(5) yes
F11 . C10 . F13 . 106.0(7) yes
F12 . C10 . F13 . 113.1(8) yes
C3 . C14 . C15 . 133.0(4) yes
C3 . C14 . C18 . 122.3(4) yes
C15 . C14 . C18 . 104.8(3) yes
C14 . C15 . C16 . 100.9(3) yes
C14 . C15 . C22 . 107.1(4) yes
C16 . C15 . C22 . 103.1(4) yes
C14 . C15 . H151 . 114.8 no
C16 . C15 . H151 . 115.1 no
C22 . C15 . H151 . 114.3 no
C15 . C16 . C17 . 93.0(4) yes
C15 . C16 . C23 . 112.8(4) yes
C17 . C16 . C23 . 113.7(4) yes
C15 . C16 . C5 . 114.6(4) yes
C17 . C16 . C5 . 113.8(4) yes
C23 . C16 . C5 . 108.5(5) yes
C16 . C17 . C18 . 98.7(3) yes
C16 . C17 . C20 . 117.8(5) yes
C18 . C17 . C20 . 113.5(4) yes
C16 . C17 . C21 . 102.5(4) yes
C18 . C17 . C21 . 104.2(4) yes
C20 . C17 . C21 . 117.6(5) yes
C17 . C18 . C14 . 106.6(3) yes
C17 . C18 . O19 . 124.3(4) yes
C14 . C18 . O19 . 129.0(4) yes
C18 . O19 . Eu1 . 127.9(2) yes
C17 . C20 . H203 . 110.9 no
C17 . C20 . H202 . 108.4 no
H203 . C20 . H202 . 108.6 no
C17 . C20 . H201 . 110.9 no
H203 . C20 . H201 . 109.1 no
H202 . C20 . H201 . 109.0 no
C17 . C21 . C22 . 103.7(4) yes
C17 . C21 . H212 . 109.2 no
C22 . C21 . H212 . 111.1 no
C17 . C21 . H211 . 111.4 no
C22 . C21 . H211 . 111.7 no
H212 . C21 . H211 . 109.6 no
C21 . C22 . C15 . 103.1(4) yes
C21 . C22 . H221 . 111.0 no
C15 . C22 . H221 . 110.0 no
C21 . C22 . H222 . 110.4 no
C15 . C22 . H222 . 112.0 no
H221 . C22 . H222 . 110.2 no
C16 . C23 . H233 . 109.7 no
C16 . C23 . H232 . 109.3 no
H233 . C23 . H232 . 109.7 no
C16 . C23 . H231 . 108.5 no
H233 . C23 . H231 . 109.9 no
H232 . C23 . H231 . 109.7 no
Eu1 . O24 . C25 . 133.6(2) yes
Eu1 . O24 . Na1 . 95.03(10) yes
C25 . O24 . Na1 . 128.9(2) yes
O24 . C25 . C26 . 127.4(4) yes
O24 . C25 . C37 . 112.3(4) yes
C26 . C25 . C37 . 120.3(4) yes
C25 . C26 . C27 . 121.0(4) yes
C25 . C26 . C31 . 133.2(4) yes
C27 . C26 . C31 . 105.3(4) yes
C26 . C27 . Eu1 . 98.0(2) yes
C26 . C27 . O28 . 128.9(4) yes
Eu1 . C27 . O28 . 32.11(18) yes
C26 . C27 . C29 . 106.4(3) yes
Eu1 . C27 . C29 . 155.0(3) yes
O28 . C27 . C29 . 124.5(3) yes
C27 . O28 . Eu1 . 132.1(2) yes
C27 . C29 . C30 . 99.7(3) yes
C27 . C29 . C33 . 104.5(4) yes
C30 . C29 . C33 . 101.3(4) yes
C27 . C29 . C36 . 115.0(4) yes
C30 . C29 . C36 . 119.0(5) yes
C33 . C29 . C36 . 115.0(4) yes
C29 . C30 . C31 . 93.3(4) yes
C29 . C30 . C34 . 113.4(4) yes
C31 . C30 . C34 . 113.2(4) yes
C29 . C30 . C35 . 113.2(4) yes
C31 . C30 . C35 . 114.0(4) yes
C34 . C30 . C35 . 109.2(5) yes
C26 . C31 . C30 . 101.7(3) yes
C26 . C31 . C32 . 105.6(4) yes
C30 . C31 . C32 . 101.8(4) yes
C26 . C31 . H311 . 116.7 no
C30 . C31 . H311 . 114.2 no
C32 . C31 . H311 . 115.0 no
C31 . C32 . C33 . 103.4(4) yes
C31 . C32 . H322 . 109.9 no
C33 . C32 . H322 . 109.2 no
C31 . C32 . H321 . 111.7 no
C33 . C32 . H321 . 113.1 no
H322 . C32 . H321 . 109.3 no
C29 . C33 . C32 . 104.2(4) yes
C29 . C33 . H331 . 111.2 no
C32 . C33 . H331 . 112.4 no
C29 . C33 . H332 . 110.2 no
C32 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 109.2 no
C30 . C34 . H343 . 109.2 no
C30 . C34 . H342 . 109.6 no
H343 . C34 . H342 . 108.6 no
C30 . C34 . H341 . 110.4 no
H343 . C34 . H341 . 109.6 no
H342 . C34 . H341 . 109.4 no
C30 . C35 . H353 . 108.1 no
C30 . C35 . H352 . 111.2 no
H353 . C35 . H352 . 109.2 no
C30 . C35 . H351 . 109.2 no
H353 . C35 . H351 . 109.3 no
H352 . C35 . H351 . 109.8 no
C29 . C36 . H361 . 108.6 no
C29 . C36 . H363 . 109.0 no
H361 . C36 . H363 . 109.4 no
C29 . C36 . H362 . 111.0 no
H361 . C36 . H362 . 109.2 no
H363 . C36 . H362 . 109.6 no
C25 . C37 . F38 . 111.4(4) yes
C25 . C37 . F39 . 109.5(4) yes
F38 . C37 . F39 . 106.5(4) yes
C25 . C37 . C40 . 115.4(4) yes
F38 . C37 . C40 . 107.1(4) yes
F39 . C37 . C40 . 106.5(4) yes
C37 . F39 . Na1 . 117.2(3) yes
C37 . C40 . F41 . 107.6(5) yes
C37 . C40 . F42 . 108.4(4) yes
F41 . C40 . F42 . 108.3(6) yes
C37 . C40 . C43 . 114.9(6) yes
F41 . C40 . C43 . 108.1(4) yes
F42 . C40 . C43 . 109.3(6) yes
C40 . C43 . F44 . 113.0(6) yes
C40 . C43 . F45 . 109.7(6) yes
F44 . C43 . F45 . 110.0(9) yes
C40 . C43 . F46 . 107.6(8) yes
F44 . C43 . F46 . 108.9(6) yes
F45 . C43 . F46 . 107.5(6) yes
Eu1 . O47 . C48 . 131.5(3) yes
O47 . C48 . C49 . 124.1(4) yes
O47 . C48 . C52 . 128.7(4) yes
C49 . C48 . C52 . 107.1(4) yes
C48 . C49 . C50 . 100.4(4) yes
C48 . C49 . C62 . 102.1(4) yes
C50 . C49 . C62 . 101.6(4) yes
C48 . C49 . C65 . 114.5(4) yes
C50 . C49 . C65 . 121.1(5) yes
C62 . C49 . C65 . 114.4(6) yes
C49 . C50 . C51 . 93.6(4) yes
C49 . C50 . C63 . 112.1(4) yes
C51 . C50 . C63 . 114.8(5) yes
C49 . C50 . C64 . 114.8(5) yes
C51 . C50 . C64 . 111.9(4) yes
C63 . C50 . C64 . 109.0(5) yes
C50 . C51 . C52 . 100.3(4) yes
C50 . C51 . C61 . 104.2(6) yes
C52 . C51 . C61 . 106.5(5) yes
C50 . C51 . H511 . 113.9 no
C52 . C51 . H511 . 114.4 no
C61 . C51 . H511 . 115.8 no
C51 . C52 . C48 . 104.0(4) yes
C51 . C52 . C53 . 133.5(5) yes
C48 . C52 . C53 . 122.4(4) yes
C52 . C53 . O54 . 125.2(5) yes
C52 . C53 . C55 . 121.9(5) yes
O54 . C53 . C55 . 112.9(5) yes
C53 . O54 . Eu1 . 138.2(3) yes
C53 . C55 . F56 . 111.1(5) yes
C53 . C55 . F57 . 111.0(5) yes
F56 . C55 . F57 . 104.7(5) yes
C53 . C55 . C58 . 111.8(6) yes
F56 . C55 . C58 . 109.7(5) yes
F57 . C55 . C58 . 108.2(5) yes
C55 . C58 . F59 . 108.7(5) yes
C55 . C58 . F60 . 108.6(6) yes
F59 . C58 . F60 . 104.3(6) yes
C55 . C58 . C93 . 115.6(7) yes
F59 . C58 . C93 . 109.7(6) yes
F60 . C58 . C93 . 109.4(8) yes
C51 . C61 . C62 . 102.9(4) yes
C51 . C61 . H612 . 110.6 no
C62 . C61 . H612 . 109.6 no
C51 . C61 . H611 . 111.5 no
C62 . C61 . H611 . 112.2 no
H612 . C61 . H611 . 109.8 no
C61 . C62 . C49 . 103.6(6) yes
C61 . C62 . H621 . 112.2 no
C49 . C62 . H621 . 111.9 no
C61 . C62 . H622 . 109.4 no
C49 . C62 . H622 . 109.1 no
H621 . C62 . H622 . 110.4 no
C50 . C63 . H631 . 109.6 no
C50 . C63 . H633 . 109.5 no
H631 . C63 . H633 . 109.6 no
C50 . C63 . H632 . 110.6 no
H631 . C63 . H632 . 109.1 no
H633 . C63 . H632 . 108.5 no
C50 . C64 . H641 . 109.3 no
C50 . C64 . H643 . 108.7 no
H641 . C64 . H643 . 109.6 no
C50 . C64 . H642 . 110.4 no
H641 . C64 . H642 . 109.1 no
H643 . C64 . H642 . 109.7 no
C49 . C65 . H651 . 109.5 no
C49 . C65 . H652 . 109.2 no
H651 . C65 . H652 . 109.8 no
C49 . C65 . H653 . 109.7 no
H651 . C65 . H653 . 109.5 no
H652 . C65 . H653 . 109.3 no
Eu1 . O66 . C67 . 130.4(3) yes
Eu1 . O66 . Na1 . 95.95(11) yes
C67 . O66 . Na1 . 132.3(3) yes
O66 . C67 . C68 . 125.9(4) yes
O66 . C67 . C79 . 112.8(4) yes
C68 . C67 . C79 . 121.2(4) yes
C67 . C68 . C69 . 122.2(4) yes
C67 . C68 . C74 . 132.5(4) yes
C69 . C68 . C74 . 105.2(4) yes
C68 . C69 . O70 . 128.8(4) yes
C68 . C69 . C71 . 106.1(4) yes
O70 . C69 . C71 . 125.1(4) yes
C69 . O70 . Eu1 . 129.1(3) yes
C69 . C71 . C72 . 103.1(4) yes
C69 . C71 . C75 . 100.4(4) yes
C72 . C71 . C75 . 102.0(4) yes
C69 . C71 . C78 . 115.1(4) yes
C72 . C71 . C78 . 113.9(5) yes
C75 . C71 . C78 . 119.9(5) yes
C71 . C72 . C73 . 105.0(5) yes
C71 . C72 . H722 . 110.2 no
C73 . C72 . H722 . 110.2 no
C71 . C72 . H721 . 112.0 no
C73 . C72 . H721 . 110.4 no
H722 . C72 . H721 . 109.0 no
C72 . C73 . C74 . 102.1(4) yes
C72 . C73 . H732 . 112.0 no
C74 . C73 . H732 . 112.1 no
C72 . C73 . H731 . 110.5 no
C74 . C73 . H731 . 111.0 no
H732 . C73 . H731 . 109.1 no
C68 . C74 . C73 . 105.9(4) yes
C68 . C74 . C75 . 99.9(4) yes
C73 . C74 . C75 . 102.1(5) yes
C68 . C74 . H741 . 115.9 no
C73 . C74 . H741 . 115.5 no
C75 . C74 . H741 . 115.5 no
C71 . C75 . C74 . 94.6(4) yes
C71 . C75 . C76 . 115.0(5) yes
C74 . C75 . C76 . 113.0(5) yes
C71 . C75 . C77 . 114.5(6) yes
C74 . C75 . C77 . 111.9(5) yes
C76 . C75 . C77 . 107.6(5) yes
C75 . C76 . H761 . 110.6 no
C75 . C76 . H762 . 110.2 no
H761 . C76 . H762 . 109.4 no
C75 . C76 . H763 . 108.7 no
H761 . C76 . H763 . 109.1 no
H762 . C76 . H763 . 108.9 no
C75 . C77 . H772 . 109.8 no
C75 . C77 . H771 . 110.6 no
H772 . C77 . H771 . 109.4 no
C75 . C77 . H773 . 108.7 no
H772 . C77 . H773 . 108.9 no
H771 . C77 . H773 . 109.3 no
C71 . C78 . H782 . 109.9 no
C71 . C78 . H781 . 108.6 no
H782 . C78 . H781 . 109.6 no
C71 . C78 . H783 . 110.1 no
H782 . C78 . H783 . 109.3 no
H781 . C78 . H783 . 109.3 no
C67 . C79 . F80 . 109.6(3) yes
C67 . C79 . F81 . 112.0(4) yes
F80 . C79 . F81 . 107.2(3) yes
C67 . C79 . C82 . 113.0(4) yes
F80 . C79 . C82 . 106.7(4) yes
F81 . C79 . C82 . 108.1(4) yes
C79 . C82 . F83 . 107.2(4) yes
C79 . C82 . F84 . 109.5(4) yes
F83 . C82 . F84 . 107.4(4) yes
C79 . C82 . C85 . 116.7(4) yes
F83 . C82 . C85 . 106.9(4) yes
F84 . C82 . C85 . 108.7(4) yes
C82 . C85 . F86 . 109.1(5) yes
C82 . C85 . F87 . 108.9(5) yes
F86 . C85 . F87 . 107.3(5) yes
C82 . C85 . F88 . 112.1(5) yes
F86 . C85 . F88 . 107.9(5) yes
F87 . C85 . F88 . 111.4(7) yes
C90 . N89 . Na1 . 161.1(4) yes
N89 . C90 . C91 . 178.4(6) yes
C90 . C91 . H912 . 111.9 no
C90 . C91 . H911 . 108.2 no
H912 . C91 . H911 . 109.6 no
C90 . C91 . H913 . 107.3 no
H912 . C91 . H913 . 110.3 no
H911 . C91 . H913 . 109.5 no
C58 . C93 . F92 . 109.8(10) yes
C58 . C93 . F94 . 111.3(9) yes
F92 . C93 . F94 . 115.2(10) yes
C58 . C93 . F95 . 105.3(8) yes
F92 . C93 . F95 . 104.0(10) yes
F94 . C93 . F95 . 110.6(13) yes
C16 . C5 . H52 . 110.7 no
C16 . C5 . H51 . 108.4 no
H52 . C5 . H51 . 109.0 no
C16 . C5 . H53 . 109.8 no
H52 . C5 . H53 . 109.4 no
H51 . C5 . H53 . 109.5 no
O66 . Na1 . O24 . 73.79(11) yes
O66 . Na1 . O2 . 72.22(11) yes
O24 . Na1 . O2 . 71.77(10) yes
O66 . Na1 . N89 . 136.87(15) yes
O24 . Na1 . N89 . 131.72(14) yes
O2 . Na1 . N89 . 141.72(15) yes
O66 . Na1 . Eu1 . 42.94(7) yes
O24 . Na1 . Eu1 . 43.45(7) yes
O2 . Na1 . Eu1 . 43.00(6) yes
N89 . Na1 . Eu1 . 174.41(13) yes
O66 . Na1 . F39 . 124.60(13) yes
O24 . Na1 . F39 . 62.48(9) yes
O2 . Na1 . F39 . 119.36(12) yes
N89 . Na1 . F39 . 69.43(13) yes
Eu1 . Na1 . F39 . 105.91(8) yes
O66 . Na1 . F5 . 115.80(13) yes
O24 . Na1 . F5 . 120.27(11) yes
O2 . Na1 . F5 . 58.85(9) yes
N89 . Na1 . F5 . 83.28(14) yes
Eu1 . Na1 . F5 . 101.73(7) yes
F39 . Na1 . F5 . 114.95(13) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 . O2 . 2.394(2) yes
Eu1 . O19 . 2.438(3) yes
Eu1 . O24 . 2.418(3) yes
Eu1 . C27 . 3.374(4) yes
Eu1 . O28 . 2.417(3) yes
Eu1 . O47 . 2.421(3) yes
Eu1 . O54 . 2.295(3) yes
Eu1 . O66 . 2.400(3) yes
Eu1 . O70 . 2.434(3) yes
Eu1 . Na1 . 3.5033(14) yes
O2 . C3 . 1.288(5) yes
O2 . Na1 . 2.411(3) yes
C3 . C4 . 1.534(5) yes
C3 . C14 . 1.354(5) yes
C4 . F5 . 1.349(5) yes
C4 . F6 . 1.350(5) yes
C4 . C7 . 1.529(7) yes
F5 . Na1 . 2.746(3) yes
C7 . F8 . 1.346(6) yes
C7 . F9 . 1.338(6) yes
C7 . C10 . 1.528(8) yes
C10 . F11 . 1.356(9) yes
C10 . F12 . 1.273(10) yes
C10 . F13 . 1.295(8) yes
C14 . C15 . 1.518(6) yes
C14 . C18 . 1.434(6) yes
C15 . C16 . 1.546(7) yes
C15 . C22 . 1.526(7) yes
C15 . H151 . 0.977 no
C16 . C17 . 1.571(7) yes
C16 . C23 . 1.545(6) yes
C16 . C5 . 1.501(7) yes
C17 . C18 . 1.540(6) yes
C17 . C20 . 1.527(7) yes
C17 . C21 . 1.543(8) yes
C18 . O19 . 1.244(5) yes
C20 . H203 . 0.959 no
C20 . H202 . 0.962 no
C20 . H201 . 0.969 no
C21 . C22 . 1.550(8) yes
C21 . H212 . 0.977 no
C21 . H211 . 0.972 no
C22 . H221 . 0.972 no
C22 . H222 . 0.968 no
C23 . H233 . 0.958 no
C23 . H232 . 0.960 no
C23 . H231 . 0.957 no
O24 . C25 . 1.288(5) yes
O24 . Na1 . 2.331(3) yes
C25 . C26 . 1.350(6) yes
C25 . C37 . 1.533(6) yes
C26 . C27 . 1.439(5) yes
C26 . C31 . 1.524(6) yes
C27 . O28 . 1.237(5) yes
C27 . C29 . 1.534(6) yes
C29 . C30 . 1.571(6) yes
C29 . C33 . 1.542(7) yes
C29 . C36 . 1.507(7) yes
C30 . C31 . 1.557(7) yes
C30 . C34 . 1.518(8) yes
C30 . C35 . 1.524(6) yes
C31 . C32 . 1.528(8) yes
C31 . H311 . 0.980 no
C32 . C33 . 1.544(8) yes
C32 . H322 . 0.970 no
C32 . H321 . 0.972 no
C33 . H331 . 0.972 no
C33 . H332 . 0.975 no
C34 . H343 . 0.960 no
C34 . H342 . 0.961 no
C34 . H341 . 0.964 no
C35 . H353 . 0.959 no
C35 . H352 . 0.961 no
C35 . H351 . 0.962 no
C36 . H361 . 0.959 no
C36 . H363 . 0.959 no
C36 . H362 . 0.961 no
C37 . F38 . 1.369(6) yes
C37 . F39 . 1.367(6) yes
C37 . C40 . 1.514(8) yes
F39 . Na1 . 2.626(4) yes
C40 . F41 . 1.338(6) yes
C40 . F42 . 1.336(7) yes
C40 . C43 . 1.563(9) yes
C43 . F44 . 1.312(11) yes
C43 . F45 . 1.317(8) yes
C43 . F46 . 1.326(10) yes
O47 . C48 . 1.238(5) yes
C48 . C49 . 1.527(6) yes
C48 . C52 . 1.421(6) yes
C49 . C50 . 1.540(7) yes
C49 . C62 . 1.574(8) yes
C49 . C65 . 1.511(7) yes
C50 . C51 . 1.543(7) yes
C50 . C63 . 1.515(9) yes
C50 . C64 . 1.534(7) yes
C51 . C52 . 1.552(7) yes
C51 . C61 . 1.497(11) yes
C51 . H511 . 0.977 no
C52 . C53 . 1.374(8) yes
C53 . O54 . 1.272(6) yes
C53 . C55 . 1.576(8) yes
C55 . F56 . 1.381(7) yes
C55 . F57 . 1.366(7) yes
C55 . C58 . 1.478(9) yes
C58 . F59 . 1.337(8) yes
C58 . F60 . 1.367(9) yes
C58 . C93 . 1.556(11) yes
C61 . C62 . 1.541(12) yes
C61 . H612 . 0.975 no
C61 . H611 . 0.979 no
C62 . H621 . 0.968 no
C62 . H622 . 0.971 no
C63 . H631 . 0.956 no
C63 . H633 . 0.957 no
C63 . H632 . 0.955 no
C64 . H641 . 0.957 no
C64 . H643 . 0.959 no
C64 . H642 . 0.960 no
C65 . H651 . 0.956 no
C65 . H652 . 0.959 no
C65 . H653 . 0.958 no
O66 . C67 . 1.283(5) yes
O66 . Na1 . 2.316(3) yes
C67 . C68 . 1.361(6) yes
C67 . C79 . 1.553(6) yes
C68 . C69 . 1.444(6) yes
C68 . C74 . 1.532(6) yes
C69 . O70 . 1.249(5) yes
C69 . C71 . 1.524(6) yes
C71 . C72 . 1.556(8) yes
C71 . C75 . 1.532(8) yes
C71 . C78 . 1.512(7) yes
C72 . C73 . 1.541(8) yes
C72 . H722 . 0.969 no
C72 . H721 . 0.974 no
C73 . C74 . 1.556(8) yes
C73 . H732 . 0.966 no
C73 . H731 . 0.971 no
C74 . C75 . 1.557(7) yes
C74 . H741 . 0.978 no
C75 . C76 . 1.503(9) yes
C75 . C77 . 1.550(7) yes
C76 . H761 . 0.965 no
C76 . H762 . 0.959 no
C76 . H763 . 0.963 no
C77 . H772 . 0.959 no
C77 . H771 . 0.958 no
C77 . H773 . 0.961 no
C78 . H782 . 0.962 no
C78 . H781 . 0.959 no
C78 . H783 . 0.964 no
C79 . F80 . 1.354(5) yes
C79 . F81 . 1.345(5) yes
C79 . C82 . 1.529(7) yes
C82 . F83 . 1.359(6) yes
C82 . F84 . 1.328(6) yes
C82 . C85 . 1.554(8) yes
C85 . F86 . 1.315(7) yes
C85 . F87 . 1.273(7) yes
C85 . F88 . 1.275(8) yes
N89 . C90 . 1.132(6) yes
N89 . Na1 . 2.412(4) yes
C90 . C91 . 1.456(7) yes
C91 . H912 . 0.953 no
C91 . H911 . 0.959 no
C91 . H913 . 0.963 no
F92 . C93 . 1.320(12) yes
C93 . F94 . 1.222(12) yes
C93 . F95 . 1.351(15) yes
C5 . H52 . 0.958 no
C5 . H51 . 0.956 no
C5 . H53 . 0.958 no
