#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010814.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_7010814
loop_
_publ_author_name
'William J. Evans'
'Dimitrios G. Giarikos'
'Matthew A. Johnston'
'Michael A. Greci'
'Joseph W. Ziller'
_publ_section_title
;
 Reactivity of the europium hexafluoroacetylacetonate (hfac) complex,
 Eu(hfac)3(diglyme), and related analogs with potassium: formation of
 the fluoride hfac “ate” complexes,
 [LnF(hfac)3K(diglyme)]2
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              520
_journal_page_last               526
_journal_paper_doi               10.1039/b104095m
_journal_year                    2002
_chemical_formula_sum            'C49 H42 F38 K2 Nd2 O18'
_chemical_formula_weight         2007.51
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.7270(10)
_cell_angle_beta                 91.9570(10)
_cell_angle_gamma                110.7140(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1362(9)
_cell_length_b                   13.3292(9)
_cell_length_c                   22.1816(14)
_cell_measurement_temperature    158(2)
_cell_volume                     3629.4(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39261
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        '< 1.0'
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            lt_purple
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.642
_refine_diff_density_min         -2.764
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00011(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         17150
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.377
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+17.7849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                13659
_reflns_number_total             17150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104095m.txt
_cod_data_source_block           dg34
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.88201(2) 0.87890(2) 0.467940(11) 0.02324(8) Uani 1 1 d . . .
K1 K 0.86965(11) 1.17107(13) 0.42241(9) 0.0638(5) Uani 1 1 d . . .
O1 O 0.8966(3) 0.7531(3) 0.54513(17) 0.0316(8) Uani 1 1 d . . .
O2 O 0.7440(3) 0.8551(3) 0.54261(18) 0.0356(8) Uani 1 1 d . . .
O3 O 0.7264(3) 0.7258(3) 0.4306(2) 0.0402(9) Uani 1 1 d . . .
O4 O 0.7437(3) 0.9423(3) 0.42016(16) 0.0307(8) Uani 1 1 d . . .
O5 O 0.9584(3) 0.9789(3) 0.37699(16) 0.0350(8) Uani 1 1 d . . .
O6 O 0.9504(3) 0.7694(3) 0.4040(2) 0.0403(9) Uani 1 1 d . . .
O7 O 0.8331(5) 1.2820(6) 0.3217(4) 0.095(2) Uani 1 1 d . . .
O8 O 0.7475(5) 1.3045(4) 0.4346(3) 0.0812(19) Uani 1 1 d . . .
O9 O 0.7818(4) 1.1906(4) 0.5320(2) 0.0547(12) Uani 1 1 d . . .
C32 C 0.6544(5) 0.8504(4) -0.0607(2) 0.0356(12) Uani 1 1 d D . .
F32 F 0.6779(3) 0.9503(3) -0.0397(2) 0.0549(10) Uani 1 1 d D . .
F33 F 0.6451(3) 0.8515(3) -0.12057(15) 0.0520(9) Uani 1 1 d D . .
F34 F 0.7408(3) 0.8226(3) -0.04694(16) 0.0433(8) Uani 1 1 d D . .
C1 C 0.8608(5) 0.6017(5) 0.6052(3) 0.0452(15) Uani 1 1 d D . .
F1 F 0.9350(5) 0.5807(5) 0.5748(3) 0.114(3) Uani 1 1 d D . .
F2 F 0.7814(3) 0.5093(3) 0.6096(2) 0.0676(12) Uani 1 1 d D . .
F3 F 0.9036(7) 0.6314(4) 0.6595(3) 0.133(3) Uani 1 1 d D . .
C2 C 0.8261(4) 0.6894(4) 0.5768(2) 0.0310(11) Uani 1 1 d . . .
C3 C 0.7238(4) 0.6912(4) 0.5901(2) 0.0341(12) Uani 1 1 d . . .
H3A H 0.6746 0.6332 0.6108 0.041 Uiso 1 1 calc R . .
C4 C 0.6929(4) 0.7763(4) 0.5734(2) 0.0310(11) Uani 1 1 d . . .
C5 C 0.5835(5) 0.7791(5) 0.5938(3) 0.0430(14) Uani 1 1 d D . .
F4 F 0.6000(4) 0.8624(4) 0.6318(2) 0.0759(14) Uani 1 1 d D . .
F5 F 0.5249(4) 0.7932(5) 0.5478(2) 0.0892(19) Uani 1 1 d D . .
F6 F 0.5243(3) 0.6931(3) 0.62285(19) 0.0566(10) Uani 1 1 d D . .
C6 C 0.5635(5) 0.5932(5) 0.3987(3) 0.0580(19) Uani 1 1 d D . .
F7 F 0.6047(5) 0.5511(4) 0.3554(3) 0.0981(19) Uani 1 1 d D . .
F8 F 0.5672(5) 0.5341(4) 0.4450(3) 0.106(2) Uani 1 1 d D . .
F9 F 0.4633(4) 0.5749(4) 0.3800(3) 0.104(2) Uani 1 1 d D . .
C7 C 0.6323(4) 0.7111(5) 0.4107(3) 0.0369(12) Uani 1 1 d . . .
C8 C 0.5864(4) 0.7877(5) 0.3973(2) 0.0335(12) Uani 1 1 d . . .
H8A H 0.5119 0.7648 0.3841 0.040 Uiso 1 1 calc R . .
C9 C 0.6468(4) 0.8977(4) 0.4026(2) 0.0301(11) Uani 1 1 d . . .
C10 C 0.5882(5) 0.9753(5) 0.3882(3) 0.0473(15) Uani 1 1 d D . .
F10 F 0.5636(4) 1.0149(4) 0.4392(2) 0.0807(15) Uani 1 1 d D . .
F11 F 0.6515(3) 1.0585(4) 0.3587(2) 0.0784(16) Uani 1 1 d D . .
F12 F 0.4955(3) 0.9323(3) 0.3557(2) 0.0598(11) Uani 1 1 d D . .
C11 C 1.0361(7) 1.0517(6) 0.2871(3) 0.064(2) Uani 1 1 d D . .
F13 F 1.1277(10) 1.0566(11) 0.2592(6) 0.100(4) Uiso 0.50 1 d PD A 1
F14 F 1.0399(7) 1.1461(6) 0.3096(4) 0.0521(19) Uiso 0.50 1 d PD A 1
F15 F 0.9654(10) 1.0327(10) 0.2414(5) 0.091(4) Uiso 0.50 1 d PD A 1
F13B F 1.0781(10) 1.0353(9) 0.2383(5) 0.078(3) Uiso 0.50 1 d P A 2
F14B F 1.0908(9) 1.1399(9) 0.3121(5) 0.074(3) Uiso 0.50 1 d P A 2
F15B F 0.9345(12) 1.0549(12) 0.2574(7) 0.104(4) Uiso 0.50 1 d P A 2
C12 C 1.0026(5) 0.9588(5) 0.3322(3) 0.0408(13) Uani 1 1 d . A .
C13 C 1.0222(6) 0.8666(6) 0.3169(3) 0.0519(17) Uani 1 1 d . . .
H13A H 1.0560 0.8628 0.2802 0.062 Uiso 1 1 calc R A .
C14 C 0.9926(5) 0.7790(5) 0.3547(3) 0.0473(16) Uani 1 1 d . A .
C15 C 1.0099(6) 0.6738(7) 0.3343(4) 0.081(3) Uani 1 1 d D . .
F16 F 1.1102(8) 0.6959(10) 0.3171(6) 0.098(3) Uiso 0.50 1 d PD A 1
F17 F 1.0243(7) 0.6141(7) 0.3848(4) 0.059(2) Uiso 0.50 1 d PD A 1
F18 F 0.9112(7) 0.6024(7) 0.3155(4) 0.047(2) Uiso 0.50 1 d PD A 1
F16B F 1.0508(7) 0.6894(7) 0.2732(4) 0.064(2) Uiso 0.50 1 d P A 2
F17B F 1.0716(12) 0.6514(11) 0.3614(7) 0.100(4) Uiso 0.50 1 d P A 2
F18B F 0.9451(16) 0.6119(16) 0.3081(9) 0.126(7) Uiso 0.50 1 d P A 2
C16 C 0.8529(13) 1.2631(11) 0.2640(6) 0.131(5) Uani 1 1 d . . .
H16A H 0.8323 1.3115 0.2374 0.197 Uiso 1 1 calc R . .
H16B H 0.8102 1.1885 0.2522 0.197 Uiso 1 1 calc R . .
H16C H 0.9306 1.2756 0.2607 0.197 Uiso 1 1 calc R . .
C17 C 0.7611(9) 1.3393(8) 0.3322(6) 0.093(4) Uani 1 1 d . . .
H17A H 0.7760 1.3979 0.3030 0.111 Uiso 1 1 calc R . .
H17B H 0.6853 1.2899 0.3241 0.111 Uiso 1 1 calc R . .
C18 C 0.7699(8) 1.3840(8) 0.3913(6) 0.094(3) Uani 1 1 d . . .
H18A H 0.8445 1.4364 0.3992 0.112 Uiso 1 1 calc R . .
H18B H 0.7183 1.4226 0.3946 0.112 Uiso 1 1 calc R . .
C19 C 0.7514(8) 1.3436(7) 0.4936(5) 0.084(3) Uani 1 1 d . . .
H19A H 0.7070 1.3899 0.4955 0.100 Uiso 1 1 calc R . .
H19B H 0.8275 1.3877 0.5058 0.100 Uiso 1 1 calc R . .
C20 C 0.7085(7) 1.2518(8) 0.5370(4) 0.072(2) Uani 1 1 d . . .
H20A H 0.7108 1.2797 0.5788 0.086 Uiso 1 1 calc R . .
H20B H 0.6325 1.2063 0.5254 0.086 Uiso 1 1 calc R . .
C21 C 0.7402(7) 1.1029(7) 0.5711(4) 0.069(2) Uani 1 1 d . . .
H21A H 0.7128 1.1267 0.6071 0.103 Uiso 1 1 calc R . .
H21B H 0.7983 1.0763 0.5831 0.103 Uiso 1 1 calc R . .
H21C H 0.6807 1.0453 0.5500 0.103 Uiso 1 1 calc R . .
F19 F 1.0649(2) 0.9443(2) 0.49947(13) 0.0279(6) Uani 1 1 d . . .
Nd2 Nd 0.44363(2) 0.56199(2) 0.062979(11) 0.02264(8) Uani 1 1 d . . .
K2 K 0.76766(9) 0.68705(10) 0.05660(5) 0.0339(3) Uani 1 1 d . . .
O11 O 0.2642(3) 0.4206(3) 0.06473(16) 0.0303(8) Uani 1 1 d . . .
O12 O 0.4404(3) 0.4313(3) 0.14055(17) 0.0350(8) Uani 1 1 d . . .
O13 O 0.3659(3) 0.6179(3) 0.14906(16) 0.0329(8) Uani 1 1 d . . .
O14 O 0.5918(3) 0.6710(3) 0.13476(15) 0.0294(7) Uani 1 1 d . . .
O15 O 0.5670(3) 0.7163(3) 0.00803(16) 0.0285(7) Uani 1 1 d . . .
O16 O 0.3415(3) 0.6631(3) 0.01760(17) 0.0339(8) Uani 1 1 d . . .
O17 O 0.7915(4) 0.5203(4) 0.1239(2) 0.0534(12) Uani 1 1 d . . .
O18 O 0.9655(4) 0.7136(5) 0.1154(2) 0.0602(13) Uani 1 1 d . . .
O19 O 0.9342(4) 0.8937(4) 0.0658(2) 0.0540(12) Uani 1 1 d . . .
C22 C 0.0898(5) 0.3294(5) 0.0969(3) 0.0505(16) Uani 1 1 d D . .
F20 F 0.0338(4) 0.2658(6) 0.1386(2) 0.116(3) Uani 1 1 d D . .
F21 F 0.0543(4) 0.4092(4) 0.0917(3) 0.110(2) Uani 1 1 d D . .
F22 F 0.0618(3) 0.2725(4) 0.0457(2) 0.0704(13) Uani 1 1 d D . .
C23 C 0.2132(4) 0.3707(4) 0.1085(2) 0.0339(12) Uani 1 1 d . . .
C24 C 0.2541(5) 0.3471(5) 0.1622(2) 0.0383(13) Uani 1 1 d . . .
H24A H 0.2054 0.3100 0.1919 0.046 Uiso 1 1 calc R . .
C25 C 0.3659(5) 0.3768(4) 0.1736(2) 0.0367(12) Uani 1 1 d . . .
C26 C 0.4066(6) 0.3420(5) 0.2325(3) 0.0531(18) Uani 1 1 d D . .
F23 F 0.3314(4) 0.2618(4) 0.2581(2) 0.0891(17) Uani 1 1 d D . .
F24 F 0.4859(5) 0.3060(6) 0.2241(2) 0.106(2) Uani 1 1 d D . .
F25 F 0.4401(7) 0.4215(4) 0.2706(2) 0.141(3) Uani 1 1 d D . .
C27 C 0.3085(5) 0.6620(5) 0.2410(3) 0.0457(15) Uani 1 1 d D . .
F26 F 0.3428(3) 0.7222(4) 0.29029(18) 0.0737(15) Uani 1 1 d D . .
F27 F 0.2542(5) 0.5636(4) 0.2573(2) 0.096(2) Uani 1 1 d D . .
F28 F 0.2368(4) 0.6951(5) 0.2125(2) 0.0804(16) Uani 1 1 d D . .
C28 C 0.4001(4) 0.6620(4) 0.1995(2) 0.0322(11) Uani 1 1 d . . .
C29 C 0.5073(5) 0.7083(5) 0.2214(2) 0.0354(12) Uani 1 1 d . . .
H29A H 0.5215 0.7394 0.2610 0.043 Uiso 1 1 calc R . .
C30 C 0.5941(4) 0.7101(4) 0.1867(2) 0.0302(11) Uani 1 1 d . . .
C31 C 0.7099(5) 0.7644(5) 0.2153(2) 0.0422(14) Uani 1 1 d D . .
F29 F 0.7466(5) 0.6927(4) 0.2367(3) 0.114(2) Uani 1 1 d D . .
F30 F 0.7787(3) 0.8150(5) 0.1748(2) 0.0908(19) Uani 1 1 d D . .
F31 F 0.7169(3) 0.8338(4) 0.2589(2) 0.0799(16) Uani 1 1 d D . .
C33 C 0.5505(4) 0.7738(4) -0.0326(2) 0.0276(10) Uani 1 1 d . . .
C34 C 0.4528(4) 0.7813(4) -0.0534(2) 0.0329(11) Uani 1 1 d . . .
H34A H 0.4518 0.8234 -0.0875 0.039 Uiso 1 1 calc R . .
C35 C 0.3555(4) 0.7274(4) -0.0248(2) 0.0314(11) Uani 1 1 d . . .
C36 C 0.2539(5) 0.7524(5) -0.0445(3) 0.0436(14) Uani 1 1 d D . .
F35 F 0.1632(3) 0.6719(3) -0.0341(2) 0.0678(13) Uani 1 1 d D . .
F36 F 0.2499(4) 0.7717(4) -0.10299(19) 0.0733(13) Uani 1 1 d D . .
F37 F 0.2515(4) 0.8377(4) -0.0146(2) 0.0722(13) Uani 1 1 d D . .
C37 C 0.7096(7) 0.4573(7) 0.1607(4) 0.067(2) Uani 1 1 d . . .
H37A H 0.7335 0.4035 0.1803 0.101 Uiso 1 1 calc R . .
H37B H 0.6430 0.4211 0.1359 0.101 Uiso 1 1 calc R . .
H37C H 0.6949 0.5031 0.1915 0.101 Uiso 1 1 calc R . .
C38 C 0.8969(6) 0.5360(7) 0.1494(4) 0.063(2) Uani 1 1 d . . .
H38A H 0.9083 0.4665 0.1505 0.076 Uiso 1 1 calc R . .
H38B H 0.9031 0.5647 0.1912 0.076 Uiso 1 1 calc R . .
C39 C 0.9809(7) 0.6121(8) 0.1128(4) 0.071(2) Uani 1 1 d . . .
H39A H 1.0546 0.6202 0.1292 0.085 Uiso 1 1 calc R . .
H39B H 0.9736 0.5851 0.0705 0.085 Uiso 1 1 calc R . .
C40 C 1.0515(6) 0.7985(8) 0.0929(4) 0.071(2) Uani 1 1 d . . .
H40A H 1.0599 0.7840 0.0499 0.085 Uiso 1 1 calc R . .
H40B H 1.1201 0.8052 0.1154 0.085 Uiso 1 1 calc R . .
C41 C 1.0304(6) 0.8995(7) 0.0992(4) 0.071(3) Uani 1 1 d . . .
H41A H 1.0226 0.9141 0.1423 0.085 Uiso 1 1 calc R . .
H41B H 1.0931 0.9594 0.0846 0.085 Uiso 1 1 calc R . .
C42 C 0.9128(8) 0.9907(6) 0.0691(4) 0.071(2) Uani 1 1 d . . .
H42A H 0.9819 1.0517 0.0718 0.107 Uiso 1 1 calc R . .
H42B H 0.8714 0.9910 0.1050 0.107 Uiso 1 1 calc R . .
H42C H 0.8705 0.9964 0.0329 0.107 Uiso 1 1 calc R . .
C43 C 0.4235(8) 0.9686(7) 0.1936(3) 0.064(2) Uani 1 1 d . . .
C44 C 0.4078(7) 0.9095(6) 0.1407(3) 0.0565(18) Uani 1 1 d . . .
H44A H 0.3356 0.8709 0.1259 0.068 Uiso 1 1 calc R . .
C45 C 0.4932(7) 0.9045(6) 0.1088(4) 0.0611(19) Uani 1 1 d . . .
H45A H 0.4791 0.8633 0.0721 0.073 Uiso 1 1 calc R . .
C46 C 0.5968(8) 0.9570(8) 0.1282(5) 0.082(3) Uani 1 1 d . . .
H46A H 0.6556 0.9523 0.1061 0.098 Uiso 1 1 calc R . .
C47 C 0.6159(10) 1.0172(9) 0.1805(6) 0.107(4) Uani 1 1 d . . .
H47A H 0.6887 1.0555 0.1945 0.129 Uiso 1 1 calc R . .
C48 C 0.5292(11) 1.0229(8) 0.2133(4) 0.095(4) Uani 1 1 d . . .
H48A H 0.5435 1.0647 0.2497 0.114 Uiso 1 1 calc R . .
C49 C 0.3279(11) 0.9737(10) 0.2286(5) 0.107(4) Uani 1 1 d . . .
H49A H 0.2596 0.9313 0.2069 0.160 Uiso 1 1 calc R . .
H49B H 0.3324 1.0484 0.2326 0.160 Uiso 1 1 calc R . .
H49C H 0.3301 0.9446 0.2688 0.160 Uiso 1 1 calc R . .
F38 F 0.5870(2) 0.5108(2) 0.03532(12) 0.0291(6) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F19 Nd1 F19 69.12(12) 2_776 . ?
F19 Nd1 O6 137.90(12) 2_776 . ?
F19 Nd1 O6 80.02(12) . . ?
F19 Nd1 O3 143.52(12) 2_776 . ?
F19 Nd1 O3 147.26(12) . . ?
O6 Nd1 O3 72.42(14) . . ?
F19 Nd1 O2 82.49(12) 2_776 . ?
F19 Nd1 O2 119.06(12) . . ?
O6 Nd1 O2 138.85(13) . . ?
O3 Nd1 O2 74.87(14) . . ?
F19 Nd1 O1 115.08(11) 2_776 . ?
F19 Nd1 O1 75.71(11) . . ?
O6 Nd1 O1 82.49(14) . . ?
O3 Nd1 O1 83.37(13) . . ?
O2 Nd1 O1 69.48(12) . . ?
F19 Nd1 O5 76.93(11) 2_776 . ?
F19 Nd1 O5 81.29(12) . . ?
O6 Nd1 O5 70.51(14) . . ?
O3 Nd1 O5 105.08(14) . . ?
O2 Nd1 O5 143.29(13) . . ?
O1 Nd1 O5 147.11(13) . . ?
F19 Nd1 O4 76.21(11) 2_776 . ?
F19 Nd1 O4 139.79(11) . . ?
O6 Nd1 O4 115.94(13) . . ?
O3 Nd1 O4 70.38(13) . . ?
O2 Nd1 O4 74.36(13) . . ?
O1 Nd1 O4 139.71(12) . . ?
O5 Nd1 O4 71.40(13) . . ?
F19 K1 O9 72.95(12) 2_776 . ?
F19 K1 O8 132.48(18) 2_776 . ?
O9 K1 O8 59.62(18) . . ?
F19 K1 O7 166.70(19) 2_776 . ?
O9 K1 O7 120.2(2) . . ?
O8 K1 O7 60.6(2) . . ?
F19 K1 O4 64.01(9) 2_776 . ?
O9 K1 O4 89.05(13) . . ?
O8 K1 O4 115.02(15) . . ?
O7 K1 O4 115.1(2) . . ?
F19 K1 O1 63.33(10) 2_776 2_776 ?
O9 K1 O1 101.77(13) . 2_776 ?
O8 K1 O1 121.59(16) . 2_776 ?
O7 K1 O1 109.54(16) . 2_776 ?
O4 K1 O1 119.65(11) . 2_776 ?
F19 K1 F11 115.92(11) 2_776 . ?
O9 K1 F11 94.35(15) . . ?
O8 K1 F11 72.88(16) . . ?
O7 K1 F11 67.12(17) . . ?
O4 K1 F11 52.98(11) . . ?
O1 K1 F11 162.40(16) 2_776 . ?
C2 O1 Nd1 131.3(3) . . ?
C2 O1 K1 122.8(3) . 2_776 ?
Nd1 O1 K1 103.54(12) . 2_776 ?
C4 O2 Nd1 131.8(4) . . ?
C7 O3 Nd1 136.0(4) . . ?
C9 O4 Nd1 134.2(3) . . ?
C9 O4 K1 127.0(3) . . ?
Nd1 O4 K1 98.68(11) . . ?
C12 O5 Nd1 134.1(4) . . ?
C12 O5 K1 137.2(4) . . ?
Nd1 O5 K1 88.53(11) . . ?
C14 O6 Nd1 135.9(4) . . ?
C16 O7 C17 118.4(8) . . ?
C16 O7 K1 125.3(7) . . ?
C17 O7 K1 113.9(6) . . ?
C19 O8 C18 113.7(8) . . ?
C19 O8 K1 112.6(5) . . ?
C18 O8 K1 113.0(6) . . ?
C21 O9 C20 105.2(6) . . ?
C21 O9 K1 122.5(4) . . ?
C20 O9 K1 120.5(5) . . ?
F32 C32 F33 107.9(5) . . ?
F32 C32 F34 106.9(5) . . ?
F33 C32 F34 107.1(4) . . ?
F32 C32 C33 110.7(4) . . ?
F33 C32 C33 112.6(4) . . ?
F34 C32 C33 111.4(4) . . ?
C32 F34 K2 127.4(3) . . ?
F3 C1 F2 107.2(6) . . ?
F3 C1 F1 106.1(7) . . ?
F2 C1 F1 105.3(6) . . ?
F3 C1 C2 110.7(5) . . ?
F2 C1 C2 114.3(5) . . ?
F1 C1 C2 112.7(5) . . ?
C1 F1 K1 99.5(4) . 2_776 ?
O1 C2 C3 128.1(5) . . ?
O1 C2 C1 114.4(5) . . ?
C3 C2 C1 117.4(5) . . ?
C4 C3 C2 120.9(5) . . ?
O2 C4 C3 127.9(5) . . ?
O2 C4 C5 113.3(5) . . ?
C3 C4 C5 118.8(5) . . ?
F5 C5 F6 108.8(5) . . ?
F5 C5 F4 106.1(6) . . ?
F6 C5 F4 105.9(5) . . ?
F5 C5 C4 110.9(5) . . ?
F6 C5 C4 114.6(5) . . ?
F4 C5 C4 110.1(5) . . ?
F9 C6 F8 111.1(7) . . ?
F9 C6 F7 104.5(6) . . ?
F8 C6 F7 102.5(7) . . ?
F9 C6 C7 115.0(6) . . ?
F8 C6 C7 111.9(5) . . ?
F7 C6 C7 110.9(6) . . ?
O3 C7 C8 128.1(5) . . ?
O3 C7 C6 113.5(5) . . ?
C8 C7 C6 118.4(5) . . ?
C7 C8 C9 121.8(5) . . ?
O4 C9 C8 128.2(5) . . ?
O4 C9 C10 114.0(5) . . ?
C8 C9 C10 117.8(5) . . ?
F11 C10 F12 107.6(5) . . ?
F11 C10 F10 106.4(6) . . ?
F12 C10 F10 106.7(5) . . ?
F11 C10 C9 110.9(5) . . ?
F12 C10 C9 114.5(5) . . ?
F10 C10 C9 110.3(5) . . ?
C10 F11 K1 113.2(3) . . ?
F14B C11 F13B 112.0(9) . . ?
F14B C11 F15 128.4(10) . . ?
F13B C11 F15 69.2(8) . . ?
F14B C11 F14 31.4(5) . . ?
F13B C11 F14 126.6(8) . . ?
F15 C11 F14 103.9(9) . . ?
F14B C11 F13 87.2(9) . . ?
F13B C11 F13 33.0(6) . . ?
F15 C11 F13 101.5(9) . . ?
F14 C11 F13 113.3(9) . . ?
F14B C11 F15B 111.5(10) . . ?
F13B C11 F15B 95.5(9) . . ?
F15 C11 F15B 27.6(7) . . ?
F14 C11 F15B 81.7(8) . . ?
F13 C11 F15B 126.1(10) . . ?
F14B C11 C12 112.6(7) . . ?
F13B C11 C12 116.7(8) . . ?
F15 C11 C12 111.2(8) . . ?
F14 C11 C12 114.9(6) . . ?
F13 C11 C12 111.0(9) . . ?
F15B C11 C12 107.2(8) . . ?
O5 C12 C13 129.6(6) . . ?
O5 C12 C11 112.9(6) . . ?
C13 C12 C11 117.5(6) . . ?
C12 C13 C14 120.7(6) . . ?
O6 C14 C13 129.2(6) . . ?
O6 C14 C15 111.5(7) . . ?
C13 C14 C15 119.3(6) . . ?
F18B C15 F17B 119.8(16) . . ?
F18B C15 F16 117.1(13) . . ?
F17B C15 F16 57.8(9) . . ?
F18B C15 F18 17.6(12) . . ?
F17B C15 F18 123.5(12) . . ?
F16 C15 F18 134.6(9) . . ?
F18B C15 F17 101.0(14) . . ?
F17B C15 F17 36.2(8) . . ?
F16 C15 F17 93.6(9) . . ?
F18 C15 F17 95.8(8) . . ?
F18B C15 F16B 77.9(12) . . ?
F17B C15 F16B 105.0(10) . . ?
F16 C15 F16B 51.2(7) . . ?
F18 C15 F16B 93.5(8) . . ?
F17 C15 F16B 134.8(8) . . ?
F18B C15 C14 119.7(13) . . ?
F17B C15 C14 116.2(10) . . ?
F16 C15 C14 110.1(8) . . ?
F18 C15 C14 107.4(7) . . ?
F17 C15 C14 111.4(7) . . ?
F16B C15 C14 107.6(8) . . ?
C18 C17 O7 114.6(8) . . ?
O8 C18 C17 111.3(9) . . ?
O8 C19 C20 110.9(7) . . ?
O9 C20 C19 104.9(7) . . ?
Nd1 F19 Nd1 110.88(12) 2_776 . ?
Nd1 F19 K1 111.22(11) 2_776 2_776 ?
Nd1 F19 K1 117.14(11) . 2_776 ?
F38 Nd2 F38 69.51(11) . 2_665 ?
F38 Nd2 O16 135.72(11) . . ?
F38 Nd2 O16 79.10(12) 2_665 . ?
F38 Nd2 O13 142.70(11) . . ?
F38 Nd2 O13 146.46(11) 2_665 . ?
O16 Nd2 O13 76.96(13) . . ?
F38 Nd2 O11 116.83(11) . . ?
F38 Nd2 O11 75.94(11) 2_665 . ?
O16 Nd2 O11 83.13(13) . . ?
O13 Nd2 O11 78.16(12) . . ?
F38 Nd2 O12 78.92(12) . . ?
F38 Nd2 O12 113.77(12) 2_665 . ?
O16 Nd2 O12 144.00(13) . . ?
O13 Nd2 O12 75.40(13) . . ?
O11 Nd2 O12 68.99(12) . . ?
F38 Nd2 O14 78.35(11) . . ?
F38 Nd2 O14 141.82(11) 2_665 . ?
O16 Nd2 O14 113.15(13) . . ?
O13 Nd2 O14 70.32(12) . . ?
O11 Nd2 O14 139.18(11) . . ?
O12 Nd2 O14 78.29(12) . . ?
F38 Nd2 O15 74.54(11) . . ?
F38 Nd2 O15 80.04(11) 2_665 . ?
O16 Nd2 O15 69.82(12) . . ?
O13 Nd2 O15 112.62(12) . . ?
O11 Nd2 O15 146.69(12) . . ?
O12 Nd2 O15 143.21(12) . . ?
O14 Nd2 O15 71.81(11) . . ?
F38 K2 O18 131.46(14) . . ?
F38 K2 O17 72.10(12) . . ?
O18 K2 O17 60.10(16) . . ?
F38 K2 O19 168.61(13) . . ?
O18 K2 O19 59.92(16) . . ?
O17 K2 O19 119.16(15) . . ?
F38 K2 O14 65.63(9) . . ?
O18 K2 O14 115.09(13) . . ?
O17 K2 O14 85.02(13) . . ?
O19 K2 O14 111.77(13) . . ?
F38 K2 O15 61.55(9) . . ?
O18 K2 O15 164.71(14) . . ?
O17 K2 O15 129.79(13) . . ?
O19 K2 O15 107.29(13) . . ?
O14 K2 O15 59.70(10) . . ?
F38 K2 O11 62.14(9) . 2_665 ?
O18 K2 O11 114.61(13) . 2_665 ?
O17 K2 O11 97.81(13) . 2_665 ?
O19 K2 O11 115.09(12) . 2_665 ?
O14 K2 O11 123.61(10) . 2_665 ?
O15 K2 O11 77.58(10) . 2_665 ?
C23 O11 Nd2 130.0(3) . . ?
C23 O11 K2 119.9(3) . 2_665 ?
Nd2 O11 K2 104.57(12) . 2_665 ?
C25 O12 Nd2 131.5(4) . . ?
C28 O13 Nd2 136.4(3) . . ?
C30 O14 Nd2 134.1(3) . . ?
C30 O14 K2 130.0(3) . . ?
Nd2 O14 K2 95.85(11) . . ?
C33 O15 Nd2 132.8(3) . . ?
C33 O15 K2 132.5(3) . . ?
Nd2 O15 K2 93.73(11) . . ?
C35 O16 Nd2 135.5(3) . . ?
C37 O17 C38 111.5(6) . . ?
C37 O17 K2 122.0(4) . . ?
C38 O17 K2 117.1(5) . . ?
C40 O18 C39 114.0(6) . . ?
C40 O18 K2 112.5(5) . . ?
C39 O18 K2 107.7(4) . . ?
C42 O19 C41 112.8(6) . . ?
C42 O19 K2 123.5(5) . . ?
C41 O19 K2 115.6(5) . . ?
F21 C22 F20 107.8(6) . . ?
F21 C22 F22 106.7(6) . . ?
F20 C22 F22 105.4(6) . . ?
F21 C22 C23 110.9(5) . . ?
F20 C22 C23 114.7(6) . . ?
F22 C22 C23 111.0(5) . . ?
C22 F22 K2 119.5(3) . 2_665 ?
O11 C23 C24 128.6(5) . . ?
O11 C23 C22 112.8(5) . . ?
C24 C23 C22 118.5(5) . . ?
C23 C24 C25 121.0(5) . . ?
O12 C25 C24 127.0(5) . . ?
O12 C25 C26 114.4(5) . . ?
C24 C25 C26 118.6(5) . . ?
F25 C26 F24 108.8(7) . . ?
F25 C26 F23 108.1(6) . . ?
F24 C26 F23 104.0(6) . . ?
F25 C26 C25 110.0(6) . . ?
F24 C26 C25 112.3(6) . . ?
F23 C26 C25 113.4(5) . . ?
F27 C27 F26 107.9(5) . . ?
F27 C27 F28 105.9(6) . . ?
F26 C27 F28 107.4(5) . . ?
F27 C27 C28 109.8(5) . . ?
F26 C27 C28 114.2(5) . . ?
F28 C27 C28 111.3(5) . . ?
O13 C28 C29 128.3(5) . . ?
O13 C28 C27 113.4(5) . . ?
C29 C28 C27 118.3(5) . . ?
C28 C29 C30 121.5(5) . . ?
O14 C30 C29 128.6(5) . . ?
O14 C30 C31 114.1(5) . . ?
C29 C30 C31 117.2(5) . . ?
F29 C31 F31 107.8(6) . . ?
F29 C31 F30 105.7(6) . . ?
F31 C31 F30 107.2(5) . . ?
F29 C31 C30 110.4(5) . . ?
F31 C31 C30 114.3(5) . . ?
F30 C31 C30 111.0(5) . . ?
C31 F30 K2 115.5(4) . . ?
O15 C33 C34 128.9(5) . . ?
O15 C33 C32 114.8(4) . . ?
C34 C33 C32 116.2(5) . . ?
C33 C34 C35 120.8(5) . . ?
O16 C35 C34 127.6(5) . . ?
O16 C35 C36 114.5(5) . . ?
C34 C35 C36 117.8(5) . . ?
F37 C36 F35 107.7(5) . . ?
F37 C36 F36 107.4(5) . . ?
F35 C36 F36 106.3(5) . . ?
F37 C36 C35 110.4(5) . . ?
F35 C36 C35 111.8(5) . . ?
F36 C36 C35 112.9(5) . . ?
O17 C38 C39 110.0(6) . . ?
O18 C39 C38 107.9(6) . . ?
O18 C39 K2 49.2(3) . . ?
C38 C39 K2 84.9(4) . . ?
O18 C40 C41 110.2(7) . . ?
O19 C41 C40 111.0(6) . . ?
C48 C43 C44 117.0(9) . . ?
C48 C43 C49 121.6(9) . . ?
C44 C43 C49 121.4(9) . . ?
C45 C44 C43 121.9(8) . . ?
C46 C45 C44 121.2(8) . . ?
C45 C46 C47 118.8(10) . . ?
C46 C47 C48 120.5(10) . . ?
C43 C48 C47 120.7(9) . . ?
Nd2 F38 Nd2 110.49(11) . 2_665 ?
Nd2 F38 K2 105.03(11) . . ?
Nd2 F38 K2 116.87(11) 2_665 . ?
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
Nd1 F19 2.307(3) 2_776 ?
Nd1 F19 2.326(3) . ?
Nd1 O6 2.431(4) . ?
Nd1 O3 2.433(4) . ?
Nd1 O2 2.438(4) . ?
Nd1 O1 2.461(4) . ?
Nd1 O5 2.473(4) . ?
Nd1 O4 2.474(3) . ?
K1 F19 2.647(3) 2_776 ?
K1 O9 2.774(6) . ?
K1 O8 2.801(7) . ?
K1 O7 2.814(6) . ?
K1 O4 2.908(4) . ?
K1 O1 2.933(4) 2_776 ?
K1 F11 3.015(4) . ?
O1 C2 1.255(6) . ?
O1 K1 2.933(4) 2_776 ?
O2 C4 1.253(6) . ?
O3 C7 1.246(7) . ?
O4 C9 1.245(6) . ?
O5 C12 1.241(7) . ?
O6 C14 1.231(8) . ?
O7 C16 1.352(14) . ?
O7 C17 1.433(12) . ?
O8 C19 1.396(12) . ?
O8 C18 1.397(11) . ?
O9 C21 1.422(9) . ?
O9 C20 1.472(9) . ?
C32 F32 1.330(6) . ?
C32 F33 1.330(6) . ?
C32 F34 1.340(6) . ?
C32 C33 1.544(7) . ?
F34 K2 3.027(4) . ?
C1 F3 1.306(7) . ?
C1 F2 1.310(6) . ?
C1 F1 1.311(7) . ?
C1 C2 1.532(8) . ?
F1 K1 3.394(7) 2_776 ?
C2 C3 1.394(8) . ?
C3 C4 1.385(8) . ?
C4 C5 1.533(8) . ?
C5 F5 1.312(7) . ?
C5 F6 1.325(6) . ?
C5 F4 1.335(7) . ?
C6 F9 1.303(7) . ?
C6 F8 1.311(8) . ?
C6 F7 1.330(8) . ?
C6 C7 1.525(8) . ?
C7 C8 1.388(8) . ?
C8 C9 1.400(8) . ?
C9 C10 1.522(8) . ?
C10 F11 1.324(7) . ?
C10 F12 1.329(6) . ?
C10 F10 1.338(7) . ?
C11 F14B 1.250(12) . ?
C11 F13B 1.283(12) . ?
C11 F15 1.310(11) . ?
C11 F14 1.330(9) . ?
C11 F13 1.354(11) . ?
C11 F15B 1.482(17) . ?
C11 C12 1.550(9) . ?
C12 C13 1.383(9) . ?
C13 C14 1.395(10) . ?
C14 C15 1.562(10) . ?
C15 F18B 1.095(19) . ?
C15 F17B 1.118(15) . ?
C15 F16 1.316(10) . ?
C15 F18 1.356(10) . ?
C15 F17 1.429(11) . ?
C15 F16B 1.464(13) . ?
C17 C18 1.418(15) . ?
C19 C20 1.524(13) . ?
F19 Nd1 2.307(3) 2_776 ?
F19 K1 2.647(3) 2_776 ?
Nd2 F38 2.316(3) . ?
Nd2 F38 2.338(3) 2_665 ?
Nd2 O16 2.419(4) . ?
Nd2 O13 2.425(3) . ?
Nd2 O11 2.444(3) . ?
Nd2 O12 2.455(4) . ?
Nd2 O14 2.482(3) . ?
Nd2 O15 2.486(3) . ?
K2 F38 2.707(3) . ?
K2 O18 2.772(5) . ?
K2 O17 2.795(5) . ?
K2 O19 2.847(5) . ?
K2 O14 2.885(4) . ?
K2 O15 2.967(4) . ?
K2 O11 2.979(4) 2_665 ?
O11 C23 1.257(6) . ?
O11 K2 2.979(4) 2_665 ?
O12 C25 1.257(7) . ?
O13 C28 1.248(6) . ?
O14 C30 1.254(6) . ?
O15 C33 1.252(6) . ?
O16 C35 1.255(7) . ?
O17 C37 1.402(9) . ?
O17 C38 1.420(8) . ?
O18 C40 1.398(10) . ?
O18 C39 1.437(10) . ?
O19 C42 1.418(10) . ?
O19 C41 1.421(9) . ?
C22 F21 1.309(8) . ?
C22 F20 1.320(7) . ?
C22 F22 1.324(7) . ?
C22 C23 1.527(8) . ?
F22 K2 3.159(5) 2_665 ?
C23 C24 1.376(8) . ?
C24 C25 1.392(8) . ?
C25 C26 1.532(8) . ?
C26 F25 1.285(7) . ?
C26 F24 1.309(8) . ?
C26 F23 1.322(7) . ?
C27 F27 1.315(7) . ?
C27 F26 1.316(6) . ?
C27 F28 1.320(7) . ?
C27 C28 1.540(8) . ?
C28 C29 1.389(8) . ?
C29 C30 1.390(8) . ?
C30 C31 1.544(8) . ?
C31 F29 1.301(7) . ?
C31 F31 1.306(6) . ?
C31 F30 1.312(7) . ?
C33 C34 1.386(7) . ?
C34 C35 1.403(8) . ?
C35 C36 1.536(8) . ?
C36 F37 1.319(7) . ?
C36 F35 1.321(7) . ?
C36 F36 1.330(7) . ?
C38 C39 1.481(12) . ?
C40 C41 1.472(13) . ?
C43 C48 1.372(14) . ?
C43 C44 1.373(10) . ?
C43 C49 1.519(13) . ?
C44 C45 1.368(11) . ?
C45 C46 1.344(13) . ?
C46 C47 1.364(16) . ?
C47 C48 1.397(17) . ?
F38 Nd2 2.338(3) 2_665 ?
