#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011146.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_7011146
loop_
_publ_author_name
'Claudio Pettinari'
'Fabio Marchetti'
'Riccardo Pettinari'
'Andrei Drozdov'
'Sergei Troyanov'
'Alexander I. Voloshin'
'Nail M. Shavaleev'
_publ_section_title
;
 Synthesis, structure and luminescence properties of new rare earth
 metal complexes with 1-phenyl-3-methyl-4-acylpyrazol-5-ones
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1409
_journal_page_last               1415
_journal_paper_doi               10.1039/b108058j
_journal_year                    2002
_chemical_formula_sum            'C64 H66 Eu F12 N9 O8'
_chemical_formula_weight         1469.22
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.54(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.759(3)
_cell_length_b                   21.455(3)
_cell_length_c                   26.353(3)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      3.5
_cell_volume                     13452(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       IPDS(Stoe)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35698
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.818
_refine_ls_goodness_of_fit_obs   0.972
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_restrained_S_obs      0.972
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0758
_refine_ls_wR_factor_obs         0.0624
_reflns_number_observed          6684
_reflns_number_total             13097
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108058j.txt
_cod_data_source_block           (NBu4)[EuQF)4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13451.7(29)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Eu1 Eu 0.5000 0.57154(2) 0.2500 0.02406(10) Uani 1 d S .
Eu2 Eu 0.5000 1.07785(2) 0.2500 0.02598(10) Uani 1 d S .
O1 O 0.42942(12) 0.63333(14) 0.18552(14) 0.0310(8) Uani 1 d . .
O2 O 0.54026(11) 0.62838(13) 0.19355(14) 0.0330(7) Uani 1 d . .
O3 O 0.47887(11) 0.50416(13) 0.17538(12) 0.0318(7) Uani 1 d . .
O4 O 0.58747(11) 0.52092(14) 0.25465(14) 0.0328(7) Uani 1 d . .
O5 O 0.44364(12) 1.13930(14) 0.17437(13) 0.0308(8) Uani 1 d . .
O6 O 0.42828(11) 1.13025(13) 0.27345(12) 0.0324(7) Uani 1 d . .
O7 O 0.42651(11) 1.00788(14) 0.21432(14) 0.0377(8) Uani 1 d . .
O8 O 0.48628(12) 1.0263(2) 0.32791(13) 0.0408(8) Uani 1 d . .
N1 N 0.37315(15) 0.6620(2) 0.0962(2) 0.0327(10) Uani 1 d . .
N2 N 0.3781(2) 0.6760(2) 0.0466(2) 0.0389(10) Uani 1 d . .
N3 N 0.4866(2) 0.4654(2) 0.0963(2) 0.0420(10) Uani 1 d . .
N4 N 0.5277(2) 0.4498(2) 0.0757(2) 0.0508(12) Uani 1 d . .
N5 N 0.3561(2) 1.1581(2) 0.1036(2) 0.0368(11) Uani 1 d . .
N6 N 0.3001(2) 1.1654(2) 0.0981(2) 0.0492(13) Uani 1 d . .
N7 N 0.34013(15) 0.9631(2) 0.2009(2) 0.0488(12) Uani 1 d . .
N8 N 0.3111(2) 0.9423(2) 0.2327(2) 0.0588(14) Uani 1 d . .
C1 C 0.4235(2) 0.6466(2) 0.1366(2) 0.0273(9) Uani 1 d . .
C2 C 0.4634(2) 0.6510(2) 0.1112(2) 0.0315(10) Uani 1 d . .
C3 C 0.5214(2) 0.6429(2) 0.1434(2) 0.0308(10) Uani 1 d . .
C4 C 0.4317(2) 0.6690(2) 0.0545(2) 0.0371(10) Uani 1 d . .
C5 C 0.4482(2) 0.6787(3) 0.0076(2) 0.0550(13) Uani 1 d . .
H5A H 0.4627(13) 0.6404(5) -0.0007(9) 0.082 Uiso 1 calc R .
H5B H 0.4768(10) 0.7103(12) 0.0166(5) 0.082 Uiso 1 calc R .
H5C H 0.4161(4) 0.6917(16) -0.0238(4) 0.082 Uiso 1 calc R .
C6 C 0.5646(2) 0.6529(3) 0.1187(3) 0.054(2) Uani 1 d . .
C7 C 0.3183(2) 0.6642(2) 0.0983(2) 0.0306(12) Uani 1 d . .
C8 C 0.2814(2) 0.7101(2) 0.0688(2) 0.0385(11) Uani 1 d . .
H8 H 0.2926(2) 0.7393(2) 0.0489(2) 0.046 Uiso 1 calc R .
C9 C 0.2276(2) 0.7122(3) 0.0690(2) 0.0491(13) Uani 1 d . .
H9 H 0.2022(2) 0.7425(3) 0.0489(2) 0.059 Uiso 1 calc R .
C10 C 0.2123(2) 0.6692(3) 0.0993(2) 0.0570(15) Uani 1 d . .
H10 H 0.1763(2) 0.6704(3) 0.0995(2) 0.068 Uiso 1 calc R .
C11 C 0.2494(2) 0.6243(3) 0.1293(2) 0.0557(15) Uani 1 d . .
H11 H 0.2387(2) 0.5958(3) 0.1500(2) 0.067 Uiso 1 calc R .
C12 C 0.3031(2) 0.6215(2) 0.1288(2) 0.0408(12) Uani 1 d . .
H12 H 0.3284(2) 0.5911(2) 0.1488(2) 0.049 Uiso 1 calc R .
C13 C 0.5077(2) 0.4880(2) 0.1479(2) 0.0314(10) Uani 1 d . .
C14 C 0.5682(2) 0.4868(2) 0.1638(3) 0.0405(14) Uani 1 d . .
C15 C 0.6030(2) 0.5020(2) 0.2186(2) 0.0336(13) Uani 1 d . .
C16 C 0.5760(2) 0.4630(3) 0.1157(3) 0.0530(15) Uani 1 d . .
C17 C 0.6284(2) 0.4540(3) 0.1044(3) 0.089(2) Uani 1 d . .
H17A H 0.6520(10) 0.4235(17) 0.1293(14) 0.134 Uiso 1 calc R .
H17B H 0.6483(11) 0.4929(6) 0.1094(20) 0.134 Uiso 1 calc R .
H17C H 0.6185(3) 0.4400(23) 0.0673(7) 0.134 Uiso 1 calc R .
C18 C 0.6674(2) 0.4916(3) 0.2372(3) 0.054(2) Uani 1 d . .
C19 C 0.4292(2) 0.4521(2) 0.0629(2) 0.0439(12) Uani 1 d . .
C20 C 0.4165(2) 0.3994(3) 0.0301(2) 0.064(2) Uani 1 d . .
H20 H 0.4449(2) 0.3735(3) 0.0285(2) 0.077 Uiso 1 calc R .
C21 C 0.3606(3) 0.3863(3) -0.0004(3) 0.082(2) Uani 1 d . .
H21 H 0.3514(3) 0.3502(3) -0.0214(3) 0.099 Uiso 1 calc R .
C22 C 0.3190(2) 0.4243(4) -0.0004(3) 0.083(2) Uani 1 d . .
H22 H 0.2820(2) 0.4163(4) -0.0235(3) 0.099 Uiso 1 calc R .
C23 C 0.3315(3) 0.4747(4) 0.0337(3) 0.101(3) Uani 1 d . .
H23 H 0.3027(3) 0.4991(4) 0.0362(3) 0.121 Uiso 1 calc R .
C24 C 0.3876(2) 0.4898(3) 0.0651(3) 0.072(2) Uani 1 d . .
H24 H 0.3963(2) 0.5251(3) 0.0871(3) 0.087 Uiso 1 calc R .
C25 C 0.3906(2) 1.1464(2) 0.1581(2) 0.0319(10) Uani 1 d . .
C26 C 0.3547(2) 1.1470(2) 0.1878(2) 0.0313(10) Uani 1 d . .
C27 C 0.3768(2) 1.1396(2) 0.2449(2) 0.0327(11) Uani 1 d . .
C28 C 0.2988(2) 1.1582(2) 0.1464(2) 0.0417(13) Uani 1 d . .
C29 C 0.2428(2) 1.1615(3) 0.1520(3) 0.075(2) Uani 1 d . .
H29A H 0.2441(6) 1.1931(15) 0.1783(14) 0.112 Uiso 1 calc R .
H29B H 0.2346(9) 1.1219(7) 0.1642(18) 0.112 Uiso 1 calc R .
H29C H 0.2140(3) 1.1717(21) 0.1171(5) 0.112 Uiso 1 calc R .
C30 C 0.3397(2) 1.1436(3) 0.2778(2) 0.0499(14) Uani 1 d . .
C31 C 0.3702(2) 1.1623(2) 0.0573(2) 0.044(2) Uani 1 d . .
C32 C 0.4131(2) 1.1279(3) 0.0533(2) 0.058(2) Uani 1 d . .
H32 H 0.4336(2) 1.1012(3) 0.0817(2) 0.070 Uiso 1 calc R .
C33 C 0.4261(3) 1.1324(3) 0.0071(3) 0.080(2) Uani 1 d . .
H33 H 0.4552(3) 1.1085(3) 0.0048(3) 0.095 Uiso 1 calc R .
C34 C 0.3967(3) 1.1719(3) -0.0353(2) 0.079(2) Uani 1 d . .
H34 H 0.4064(3) 1.1758(3) -0.0657(2) 0.095 Uiso 1 calc R .
C35 C 0.3530(3) 1.2052(3) -0.0320(3) 0.086(2) Uani 1 d . .
H35 H 0.3321(3) 1.2309(3) -0.0612(3) 0.103 Uiso 1 calc R .
C36 C 0.3389(3) 1.2017(3) 0.0142(2) 0.066(2) Uani 1 d . .
H36 H 0.3095(3) 1.2252(3) 0.0163(2) 0.079 Uiso 1 calc R .
C37 C 0.3916(2) 0.9877(2) 0.2337(2) 0.0405(13) Uani 1 d . .
C38 C 0.3948(2) 0.9830(2) 0.2883(3) 0.0439(15) Uani 1 d . .
C39 C 0.4449(2) 1.0021(2) 0.3333(2) 0.0405(13) Uani 1 d . .
C40 C 0.3424(2) 0.9536(3) 0.2847(3) 0.057(2) Uani 1 d . .
C41 C 0.3207(2) 0.9370(3) 0.3269(3) 0.083(2) Uani 1 d . .
H41A H 0.3200(18) 0.9734(6) 0.3478(12) 0.125 Uiso 1 calc R .
H41B H 0.3446(12) 0.9060(16) 0.3509(12) 0.125 Uiso 1 calc R .
H41C H 0.2833(8) 0.9207(20) 0.3096(3) 0.125 Uiso 1 calc R .
C42 C 0.4496(3) 0.9918(3) 0.3922(3) 0.065(2) Uani 1 d . .
C43 C 0.3180(2) 0.9525(2) 0.1428(2) 0.0485(14) Uani 1 d . .
C44 C 0.3336(2) 0.9890(2) 0.1083(3) 0.059(2) Uani 1 d . .
H44 H 0.3574(2) 1.0228(2) 0.1225(3) 0.071 Uiso 1 calc R .
C45 C 0.3142(3) 0.9757(3) 0.0520(3) 0.073(2) Uani 1 d . .
H45 H 0.3251(3) 1.0006(3) 0.0289(3) 0.087 Uiso 1 calc R .
C46 C 0.2789(3) 0.9258(3) 0.0311(3) 0.084(2) Uani 1 d . .
H46 H 0.2669(3) 0.9158(3) -0.0060(3) 0.101 Uiso 1 calc R .
C47 C 0.2615(2) 0.8906(3) 0.0655(4) 0.096(3) Uani 1 d . .
H47 H 0.2364(2) 0.8580(3) 0.0508(4) 0.115 Uiso 1 calc R .
C48 C 0.2806(2) 0.9023(3) 0.1216(3) 0.075(2) Uani 1 d . .
H48 H 0.2690(2) 0.8778(3) 0.1445(3) 0.090 Uiso 1 calc R .
N9 N 0.5000 0.3212(3) 0.2500 0.059(2) Uani 1 d S .
C49 C 0.4503(2) 0.3635(2) 0.2196(2) 0.0548(15) Uani 1 d . .
H49A H 0.4594(2) 0.3886(2) 0.1935(2) 0.066 Uiso 1 calc R .
H49B H 0.4447(2) 0.3916(2) 0.2458(2) 0.066 Uiso 1 calc R .
C50 C 0.6050(2) 0.3280(3) 0.3113(3) 0.089(2) Uani 1 d . .
C51 C 0.6485(3) 0.3724(3) 0.3469(3) 0.097(2) Uani 1 d . .
H51A H 0.6360(3) 0.3888(3) 0.3747(3) 0.117 Uiso 1 calc R .
H51B H 0.6511(3) 0.4072(3) 0.3245(3) 0.117 Uiso 1 calc R .
C52 C 0.2061(3) 1.1552(4) -0.1249(4) 0.114(3) Uani 1 d . .
H52A H 0.2038(5) 1.1910(19) -0.1040(22) 0.171 Uiso 1 calc R .
H52B H 0.2206(12) 1.1675(28) -0.1520(4) 0.171 Uiso 1 calc R .
H52C H 0.2306(8) 1.1248(11) -0.1008(21) 0.171 Uiso 1 calc R .
C53 C 0.5129(3) 1.2796(2) 0.2094(3) 0.071(2) Uani 1 d . .
H53A H 0.4815(3) 1.2515(2) 0.1922(3) 0.085 Uiso 1 calc R .
H53B H 0.5457(3) 1.2544(2) 0.2294(3) 0.085 Uiso 1 calc R .
C54 C 0.5240(4) 0.3168(4) 0.1641(4) 0.120(3) Uani 1 d . .
H54A H 0.5468(4) 0.3529(4) 0.1806(4) 0.143 Uiso 1 calc R .
H54B H 0.4885(4) 0.3315(4) 0.1373(4) 0.143 Uiso 1 calc R .
C55 C 0.4457(6) 1.2773(4) 0.3659(4) 0.173(6) Uani 1 d . .
H55A H 0.4337(6) 1.3050(4) 0.3885(4) 0.207 Uiso 1 calc R .
H55B H 0.4122(6) 1.2591(4) 0.3385(4) 0.207 Uiso 1 calc R .
C56 C 0.4764(5) 1.2321(5) 0.3974(5) 0.177(5) Uani 1 d . .
H56A H 0.4840(36) 1.2011(24) 0.3748(6) 0.265 Uiso 1 calc R .
H56B H 0.4563(19) 1.2133(32) 0.4175(31) 0.265 Uiso 1 calc R .
H56C H 0.5113(19) 1.2489(10) 0.4226(29) 0.265 Uiso 1 calc R .
N10 N 0.5000 0.8176(3) 0.2500 0.055(2) Uani 0.70(2) d SP 1
C57 C 0.4800(2) 0.8604(2) 0.1999(2) 0.053(2) Uani 1 d . 1
H57A H 0.4485(2) 0.8848(2) 0.2006(2) 0.064 Uiso 1 calc R 1
H57B H 0.5101(2) 0.8892(2) 0.2030(2) 0.064 Uiso 1 calc R 1
C58 C 0.4620(2) 0.8277(3) 0.1448(3) 0.083(2) Uani 1 d . 1
H58A H 0.4948(2) 0.8109(3) 0.1401(3) 0.100 Uiso 1 calc R 1
H58B H 0.4373(2) 0.7932(3) 0.1440(3) 0.100 Uiso 1 calc R 1
C59 C 0.5682(3) 0.8720(3) 0.4017(3) 0.077(2) Uani 1 d . 1
H59A H 0.5461(3) 0.9099(3) 0.3960(3) 0.093 Uiso 1 calc R 1
H59B H 0.6039(3) 0.8831(3) 0.3997(3) 0.093 Uiso 1 calc R 1
C60 C 0.5795(3) 0.8482(3) 0.4593(3) 0.093(2) Uani 1 d . 1
H60A H 0.5970(19) 0.8805(8) 0.4855(3) 0.140 Uiso 1 calc R 1
H60B H 0.6040(17) 0.8127(14) 0.4668(8) 0.140 Uiso 1 calc R 1
H60C H 0.5447(4) 0.8364(22) 0.4618(7) 0.140 Uiso 1 calc R 1
C61 C 0.5475(2) 0.7756(2) 0.2500(3) 0.083(2) Uani 0.70(2) d P 1
H61A H 0.5590(2) 0.7498(2) 0.2827(3) 0.099 Uiso 0.70(2) calc PR 1
H61B H 0.5328(2) 0.7481(2) 0.2185(3) 0.099 Uiso 0.70(2) calc PR 1
C62 C 0.5987(2) 0.8076(3) 0.2483(3) 0.069(2) Uani 0.70(2) d P 1
H62A H 0.6111(2) 0.8410(3) 0.2751(3) 0.083 Uiso 0.70(2) calc PR 1
H62B H 0.5917(2) 0.8244(3) 0.2121(3) 0.083 Uiso 0.70(2) calc PR 1
C63 C 0.6419(4) 0.7544(5) 0.2628(6) 0.076(4) Uani 0.70(2) d P 1
H63A H 0.6531(4) 0.7435(5) 0.3013(6) 0.092 Uiso 0.70(2) calc PR 1
H63B H 0.6251(4) 0.7179(5) 0.2409(6) 0.092 Uiso 0.70(2) calc PR 1
C64 C 0.6910(5) 0.7734(6) 0.2523(6) 0.107(6) Uani 0.70(2) d P 1
H64A H 0.7188(16) 0.7410(19) 0.2639(34) 0.160 Uiso 0.70(2) calc PR 1
H64B H 0.7063(22) 0.8109(24) 0.2723(29) 0.160 Uiso 0.70(2) calc PR 1
H64C H 0.6804(9) 0.7808(39) 0.2137(7) 0.160 Uiso 0.70(2) calc PR 1
N10A N 0.5000 0.8176(3) 0.2500 0.055(2) Uani 0.30(2) d SP 2
C61A C 0.5475(2) 0.7756(2) 0.2500(3) 0.083(2) Uani 0.30(2) d P 2
H61C H 0.5590(7) 0.7498(8) 0.2827(9) 0.099 Uiso 0.30(2) calc PR 2
H61D H 0.5328(7) 0.7481(8) 0.2185(9) 0.099 Uiso 0.30(2) calc PR 2
C62A C 0.5987(2) 0.8076(3) 0.2483(3) 0.069(2) Uani 0.30(2) d P 2
H62C H 0.6186(7) 0.8234(8) 0.2852(9) 0.083 Uiso 0.30(2) calc PR 2
H62D H 0.5846(7) 0.8440(8) 0.2253(9) 0.083 Uiso 0.30(2) calc PR 2
C63A C 0.6470(7) 0.7792(8) 0.2298(9) 0.042(6) Uani 0.30(2) d P 2
H63C H 0.6314(7) 0.7680(8) 0.1912(9) 0.051 Uiso 0.30(2) calc PR 2
H63D H 0.6769(7) 0.8093(8) 0.2359(9) 0.051 Uiso 0.30(2) calc PR 2
C64A C 0.6691(8) 0.7215(11) 0.2656(8) 0.049(7) Uani 0.30(2) d P 2
H64D H 0.6935(40) 0.6986(31) 0.2526(30) 0.073 Uiso 0.30(2) calc PR 2
H64E H 0.6380(8) 0.6956(29) 0.2638(40) 0.073 Uiso 0.30(2) calc PR 2
H64F H 0.6895(43) 0.7341(11) 0.3030(11) 0.073 Uiso 0.30(2) calc PR 2
F1 F 0.56473(14) 0.7120(2) 0.1018(2) 0.0848(13) Uani 1 d . .
F2 F 0.61640(12) 0.6414(2) 0.1547(2) 0.0710(11) Uani 1 d . .
F3 F 0.55582(13) 0.6154(2) 0.07550(14) 0.0759(11) Uani 1 d . .
F4 F 0.67849(12) 0.43176(15) 0.2311(2) 0.0642(10) Uani 1 d . .
F5 F 0.68926(11) 0.5266(2) 0.2090(2) 0.0744(11) Uani 1 d . .
F6 F 0.69360(10) 0.50503(15) 0.28992(15) 0.0686(10) Uani 1 d . .
F7 F 0.31570(12) 1.1997(2) 0.27315(14) 0.0649(10) Uani 1 d . .
F8 F 0.29852(11) 1.1012(2) 0.26135(14) 0.0675(9) Uani 1 d . .
F9 F 0.36893(13) 1.1337(2) 0.33157(14) 0.0650(10) Uani 1 d . .
F10 F 0.44581(13) 0.9320(2) 0.4029(2) 0.0850(13) Uani 1 d . .
F11 F 0.4107(2) 1.0233(2) 0.4035(2) 0.1042(14) Uani 1 d . .
F12 F 0.49998(14) 1.0112(2) 0.42810(14) 0.0879(12) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Eu1 O3 103.33(15) . 2_655 ?
O3 Eu1 O1 145.21(10) . 2_655 ?
O3 Eu1 O1 82.81(10) 2_655 2_655 ?
O3 Eu1 O1 82.81(10) . . ?
O3 Eu1 O1 145.21(10) 2_655 . ?
O1 Eu1 O1 111.73(15) 2_655 . ?
O3 Eu1 O2 79.17(10) . . ?
O3 Eu1 O2 143.87(9) 2_655 . ?
O1 Eu1 O2 76.61(11) 2_655 . ?
O1 Eu1 O2 70.79(10) . . ?
O3 Eu1 O2 143.87(9) . 2_655 ?
O3 Eu1 O2 79.17(10) 2_655 2_655 ?
O1 Eu1 O2 70.79(10) 2_655 2_655 ?
O1 Eu1 O2 76.61(11) . 2_655 ?
O2 Eu1 O2 120.05(14) . 2_655 ?
O3 Eu1 O4 71.44(10) . . ?
O3 Eu1 O4 76.77(11) 2_655 . ?
O1 Eu1 O4 76.96(10) 2_655 . ?
O1 Eu1 O4 136.11(11) . . ?
O2 Eu1 O4 69.89(10) . . ?
O2 Eu1 O4 141.69(10) 2_655 . ?
O3 Eu1 O4 76.77(11) . 2_655 ?
O3 Eu1 O4 71.44(10) 2_655 2_655 ?
O1 Eu1 O4 136.11(11) 2_655 2_655 ?
O1 Eu1 O4 76.96(10) . 2_655 ?
O2 Eu1 O4 141.69(10) . 2_655 ?
O2 Eu1 O4 69.89(10) 2_655 2_655 ?
O4 Eu1 O4 127.64(13) . 2_655 ?
O7 Eu2 O7 99.12(14) . 2_655 ?
O7 Eu2 O5 82.94(10) . . ?
O7 Eu2 O5 147.75(12) 2_655 . ?
O7 Eu2 O5 147.75(12) . 2_655 ?
O7 Eu2 O5 82.94(10) 2_655 2_655 ?
O5 Eu2 O5 112.28(15) . 2_655 ?
O7 Eu2 O6 141.08(11) . 2_655 ?
O7 Eu2 O6 79.67(10) 2_655 2_655 ?
O5 Eu2 O6 79.00(10) . 2_655 ?
O5 Eu2 O6 71.12(11) 2_655 2_655 ?
O7 Eu2 O6 79.67(10) . . ?
O7 Eu2 O6 141.08(11) 2_655 . ?
O5 Eu2 O6 71.12(11) . . ?
O5 Eu2 O6 79.00(10) 2_655 . ?
O6 Eu2 O6 125.03(13) 2_655 . ?
O7 Eu2 O8 74.21(11) . 2_655 ?
O7 Eu2 O8 72.09(11) 2_655 2_655 ?
O5 Eu2 O8 77.67(11) . 2_655 ?
O5 Eu2 O8 135.34(10) 2_655 2_655 ?
O6 Eu2 O8 68.41(10) 2_655 2_655 ?
O6 Eu2 O8 141.30(9) . 2_655 ?
O7 Eu2 O8 72.09(11) . . ?
O7 Eu2 O8 74.21(11) 2_655 . ?
O5 Eu2 O8 135.34(10) . . ?
O5 Eu2 O8 77.67(11) 2_655 . ?
O6 Eu2 O8 141.30(10) 2_655 . ?
O6 Eu2 O8 68.41(10) . . ?
O8 Eu2 O8 126.9(2) 2_655 . ?
C1 O1 Eu1 128.0(3) . . ?
C3 O2 Eu1 132.8(3) . . ?
C13 O3 Eu1 130.8(3) . . ?
C15 O4 Eu1 132.0(3) . . ?
C25 O5 Eu2 125.7(3) . . ?
C27 O6 Eu2 130.3(3) . . ?
C37 O7 Eu2 130.8(3) . . ?
C39 O8 Eu2 133.2(3) . . ?
C1 N1 N2 112.5(4) . . ?
C1 N1 C7 129.2(4) . . ?
N2 N1 C7 118.2(4) . . ?
C4 N2 N1 106.9(4) . . ?
C13 N3 N4 113.9(4) . . ?
C13 N3 C19 127.9(4) . . ?
N4 N3 C19 118.1(4) . . ?
C16 N4 N3 105.1(4) . . ?
C25 N5 N6 110.6(4) . . ?
C25 N5 C31 129.2(4) . . ?
N6 N5 C31 120.2(4) . . ?
C28 N6 N5 107.4(4) . . ?
C37 N7 N8 110.7(5) . . ?
C37 N7 C43 128.5(5) . . ?
N8 N7 C43 120.5(4) . . ?
C40 N8 N7 108.0(4) . . ?
O1 C1 N1 123.7(4) . . ?
O1 C1 C2 131.5(4) . . ?
N1 C1 C2 104.8(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C4 134.1(4) . . ?
C1 C2 C4 106.2(3) . . ?
O2 C3 C2 123.6(4) . . ?
O2 C3 C6 115.8(4) . . ?
C2 C3 C6 120.5(4) . . ?
N2 C4 C2 109.5(4) . . ?
N2 C4 C5 118.2(4) . . ?
C2 C4 C5 132.3(4) . . ?
F2 C6 F3 107.0(5) . . ?
F2 C6 F1 106.4(5) . . ?
F3 C6 F1 107.8(5) . . ?
F2 C6 C3 111.8(5) . . ?
F3 C6 C3 111.7(5) . . ?
F1 C6 C3 111.9(5) . . ?
C12 C7 C8 121.1(5) . . ?
C12 C7 N1 120.4(4) . . ?
C8 C7 N1 118.4(4) . . ?
C7 C8 C9 119.5(5) . . ?
C10 C9 C8 119.3(4) . . ?
C11 C10 C9 120.9(4) . . ?
C10 C11 C12 120.1(5) . . ?
C7 C12 C11 119.0(5) . . ?
O3 C13 N3 125.3(4) . . ?
O3 C13 C14 129.7(4) . . ?
N3 C13 C14 105.0(4) . . ?
C15 C14 C16 136.6(5) . . ?
C15 C14 C13 118.8(5) . . ?
C16 C14 C13 104.3(5) . . ?
O4 C15 C14 126.6(4) . . ?
O4 C15 C18 115.3(5) . . ?
C14 C15 C18 118.1(5) . . ?
N4 C16 C14 111.7(5) . . ?
N4 C16 C17 117.4(5) . . ?
C14 C16 C17 130.9(5) . . ?
F6 C18 F5 108.1(4) . . ?
F6 C18 F4 106.8(5) . . ?
F5 C18 F4 108.6(5) . . ?
F6 C18 C15 110.7(5) . . ?
F5 C18 C15 111.9(5) . . ?
F4 C18 C15 110.5(4) . . ?
C24 C19 C20 120.7(5) . . ?
C24 C19 N3 120.1(4) . . ?
C20 C19 N3 119.1(5) . . ?
C21 C20 C19 118.1(6) . . ?
C22 C21 C20 122.0(6) . . ?
C21 C22 C23 119.5(5) . . ?
C22 C23 C24 120.2(6) . . ?
C19 C24 C23 119.3(6) . . ?
O5 C25 N5 123.2(4) . . ?
O5 C25 C26 130.8(4) . . ?
N5 C25 C26 105.9(4) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 C28 134.6(4) . . ?
C25 C26 C28 104.7(4) . . ?
O6 C27 C26 124.0(4) . . ?
O6 C27 C30 114.6(4) . . ?
C26 C27 C30 121.5(4) . . ?
N6 C28 C26 111.5(4) . . ?
N6 C28 C29 118.4(4) . . ?
C26 C28 C29 130.1(5) . . ?
F7 C30 F8 107.6(4) . . ?
F7 C30 F9 107.0(5) . . ?
F8 C30 F9 106.7(5) . . ?
F7 C30 C27 111.7(5) . . ?
F8 C30 C27 111.8(4) . . ?
F9 C30 C27 111.9(4) . . ?
C32 C31 C36 119.8(6) . . ?
C32 C31 N5 121.3(5) . . ?
C36 C31 N5 118.9(5) . . ?
C31 C32 C33 120.4(6) . . ?
C34 C33 C32 120.9(7) . . ?
C35 C34 C33 118.9(6) . . ?
C34 C35 C36 121.5(6) . . ?
C31 C36 C35 118.6(6) . . ?
O7 C37 N7 122.5(5) . . ?
O7 C37 C38 131.3(4) . . ?
N7 C37 C38 106.1(4) . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 C40 105.8(5) . . ?
C39 C38 C40 133.8(6) . . ?
O8 C39 C38 124.2(5) . . ?
O8 C39 C42 116.1(5) . . ?
C38 C39 C42 119.7(5) . . ?
N8 C40 C38 109.3(5) . . ?
N8 C40 C41 118.8(5) . . ?
C38 C40 C41 131.8(6) . . ?
F10 C42 F11 108.7(5) . . ?
F10 C42 F12 106.2(5) . . ?
F11 C42 F12 106.9(6) . . ?
F10 C42 C39 111.9(6) . . ?
F11 C42 C39 112.4(5) . . ?
F12 C42 C39 110.4(5) . . ?
C44 C43 C48 120.3(6) . . ?
C44 C43 N7 121.4(4) . . ?
C48 C43 N7 118.3(6) . . ?
C43 C44 C45 120.6(5) . . ?
C46 C45 C44 119.7(7) . . ?
C45 C46 C47 119.5(7) . . ?
C46 C47 C48 121.9(6) . . ?
C47 C48 C43 117.8(7) . . ?
C49 N9 C49 106.8(6) 2_655 . ?
C49 N9 C53 110.7(3) 2_655 1_545 ?
C49 N9 C53 110.2(3) . 1_545 ?
C49 N9 C53 110.2(3) 2_655 2_645 ?
C49 N9 C53 110.7(3) . 2_645 ?
C53 N9 C53 108.2(6) 1_545 2_645 ?
N9 C49 C50 113.8(4) . 2_655 ?
C51 C50 C49 109.5(5) . 2_655 ?
C50 C51 C52 114.8(6) . 8_566 ?
N9 C53 C54 113.1(5) 1_565 1_565 ?
C53 C54 C55 112.8(7) 1_545 2_645 ?
C56 C55 C54 114.9(13) . 2_665 ?
C61 N10 C61 107.3(6) . 2_655 ?
C61 N10 C57 111.2(4) . . ?
C61 N10 C57 110.6(3) 2_655 . ?
C61 N10 C57 110.6(3) . 2_655 ?
C61 N10 C57 111.2(4) 2_655 2_655 ?
C57 N10 C57 106.0(5) . 2_655 ?
C58 C57 N10 115.3(4) . . ?
C59 C58 C57 111.0(5) 2_655 . ?
C58 C59 C60 116.2(6) 2_655 . ?
C62 C61 N10 116.4(4) . . ?
C61 C62 C63 102.3(6) . . ?
C64 C63 C62 110.2(10) . . ?
C61A N10A C61A 107.3(6) . 2_655 ?
C62A C61A N10A 116.4(4) . . ?
C61A C62A C63A 128.4(8) . . ?
C64A C63A C62A 105.4(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.331(3) . ?
Eu1 O3 2.331(3) 2_655 ?
Eu1 O1 2.363(3) 2_655 ?
Eu1 O1 2.363(3) . ?
Eu1 O2 2.441(3) . ?
Eu1 O2 2.441(3) 2_655 ?
Eu1 O4 2.462(3) . ?
Eu1 O4 2.462(3) 2_655 ?
Eu2 O7 2.315(3) . ?
Eu2 O7 2.315(3) 2_655 ?
Eu2 O5 2.366(3) . ?
Eu2 O5 2.366(3) 2_655 ?
Eu2 O6 2.436(3) 2_655 ?
Eu2 O6 2.436(3) . ?
Eu2 O8 2.474(3) 2_655 ?
Eu2 O8 2.474(3) . ?
O1 C1 1.270(5) . ?
O2 C3 1.260(5) . ?
O3 C13 1.269(5) . ?
O4 C15 1.232(6) . ?
O5 C25 1.276(5) . ?
O6 C27 1.265(5) . ?
O7 C37 1.268(6) . ?
O8 C39 1.243(6) . ?
N1 C1 1.366(5) . ?
N1 N2 1.395(6) . ?
N1 C7 1.435(6) . ?
N2 C4 1.325(5) . ?
N3 C13 1.346(6) . ?
N3 N4 1.402(6) . ?
N3 C19 1.431(6) . ?
N4 C16 1.318(7) . ?
N5 C25 1.391(6) . ?
N5 N6 1.401(5) . ?
N5 C31 1.404(7) . ?
N6 C28 1.295(7) . ?
N7 C37 1.380(6) . ?
N7 N8 1.394(6) . ?
N7 C43 1.433(7) . ?
N8 C40 1.318(8) . ?
C1 C2 1.429(6) . ?
C2 C3 1.418(6) . ?
C2 C4 1.452(6) . ?
C3 C6 1.506(7) . ?
C4 C5 1.469(6) . ?
C6 F2 1.330(6) . ?
C6 F3 1.340(7) . ?
C6 F1 1.344(6) . ?
C7 C12 1.371(7) . ?
C7 C8 1.381(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.375(7) . ?
C10 C11 1.373(7) . ?
C11 C12 1.389(7) . ?
C13 C14 1.451(6) . ?
C14 C15 1.416(8) . ?
C14 C16 1.451(8) . ?
C15 C18 1.554(6) . ?
C16 C17 1.502(7) . ?
C18 F6 1.322(7) . ?
C18 F5 1.326(7) . ?
C18 F4 1.338(6) . ?
C19 C24 1.361(7) . ?
C19 C20 1.385(7) . ?
C20 C21 1.384(8) . ?
C21 C22 1.346(9) . ?
C22 C23 1.362(9) . ?
C23 C24 1.400(8) . ?
C25 C26 1.422(6) . ?
C26 C27 1.399(6) . ?
C26 C28 1.455(6) . ?
C27 C30 1.518(7) . ?
C28 C29 1.508(7) . ?
C30 F7 1.337(6) . ?
C30 F8 1.338(6) . ?
C30 F9 1.343(6) . ?
C31 C32 1.366(7) . ?
C31 C36 1.397(7) . ?
C32 C33 1.384(8) . ?
C33 C34 1.375(8) . ?
C34 C35 1.364(9) . ?
C35 C36 1.400(9) . ?
C37 C38 1.413(8) . ?
C38 C39 1.436(7) . ?
C38 C40 1.460(7) . ?
C39 C42 1.525(8) . ?
C40 C41 1.468(9) . ?
C42 F10 1.326(7) . ?
C42 F11 1.334(7) . ?
C42 F12 1.346(7) . ?
C43 C44 1.370(8) . ?
C43 C48 1.411(7) . ?
C44 C45 1.401(9) . ?
C45 C46 1.378(8) . ?
C46 C47 1.381(11) . ?
C47 C48 1.391(11) . ?
N9 C49 1.522(6) 2_655 ?
N9 C49 1.522(6) . ?
N9 C53 1.525(7) 1_545 ?
N9 C53 1.525(7) 2_645 ?
C49 C50 1.544(7) 2_655 ?
C50 C51 1.496(9) . ?
C50 C49 1.544(7) 2_655 ?
C51 C52 1.504(9) 8_566 ?
C52 C51 1.504(9) 8_465 ?
C53 N9 1.525(7) 1_565 ?
C53 C54 1.552(10) 1_565 ?
C54 C53 1.552(10) 1_545 ?
C54 C55 1.556(11) 2_645 ?
C55 C56 1.325(13) . ?
C55 C54 1.556(11) 2_665 ?
N10 C61 1.519(6) . ?
N10 C61 1.519(6) 2_655 ?
N10 C57 1.527(6) . ?
N10 C57 1.527(6) 2_655 ?
C57 C58 1.516(8) . ?
C58 C59 1.511(8) 2_655 ?
C59 C58 1.511(8) 2_655 ?
C59 C60 1.519(9) . ?
C61 C62 1.504(8) . ?
C62 C63 1.536(11) . ?
C63 C64 1.45(2) . ?
N10A C61A 1.519(6) . ?
N10A C61A 1.519(6) 2_655 ?
C61A C62A 1.504(8) . ?
C62A C63A 1.62(2) . ?
C63A C64A 1.53(3) . ?
