#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509448.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509448
loop_
_publ_author_name
'Yan, Li'
'Yue, Qi'
'Jia, Qin-Xiang'
'Lemercier, Gilles'
'Gao, En-Qing'
_publ_section_title
;
 Lanthanide Metal−Organic Frameworks Based on Octahedral Secondary
 Building Units: Rare Net Topology and Luminescence
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2984
_journal_paper_doi               10.1021/cg9000736
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C63 H71 Eu2 N7 O27 S3'
_chemical_formula_weight         1758.37
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.0409(17)
_cell_length_b                   14.9178(7)
_cell_length_c                   30.1429(14)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.23
_cell_volume                     15588.2(13)
_computing_cell_refinement       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            99450
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The structure has a large volume fraction of solvent-accessible voids (33%
 of the unit cell volume) containing a number of residual electron density
 peaks attributable to lattice solvent molecules (water and DMF), which 
 were heavily disordered and could not be satisfactorily refined to
 a reasonable disorder model. Given that the refinement of the metal-organic
 coordination framework is essentially uninfluenced by the presence of the
 disordered solvent, the SQUEEZE routine in the PLATON software package
 [A.L. Spek, J. Appl. Crystallogr. 2003, 36, 7-13.] was applied to subtract
 the diffraction contribution from the solvent molecules.
;
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         16957
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+5.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                14122
_reflns_number_total             16957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000736sup2.cif
_cod_data_source_block           Eu296K
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4509448
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Eu1 Eu 0.208881(5) 0.570767(12) 0.357284(6) 0.02496(6) Uani 1 1 d .
Eu2 Eu 0.085915(5) 0.531736(12) 0.343016(6) 0.02535(6) Uani 1 1 d .
S1 S 0.09355(3) 0.46720(10) 0.09154(4) 0.0561(3) Uani 1 1 d .
S2 S 0.20291(3) 1.04035(7) 0.35126(5) 0.0541(3) Uani 1 1 d .
S3 S 0.40332(3) 0.30040(10) 0.40205(4) 0.0550(3) Uani 1 1 d .
C1 C 0.14089(12) 0.5600(3) 0.26120(12) 0.0360(9) Uani 1 1 d .
C2 C 0.14488(12) 0.5599(3) 0.21213(12) 0.0380(9) Uani 1 1 d .
C3 C 0.11660(12) 0.5211(3) 0.18073(13) 0.0403(9) Uani 1 1 d .
H3A H 0.0943 0.4968 0.1892 0.048 Uiso 1 1 calc R
C4 C 0.17744(12) 0.5972(4) 0.19837(14) 0.0534(13) Uani 1 1 d .
H4A H 0.1962 0.6227 0.2196 0.064 Uiso 1 1 calc R
C5 C 0.12287(11) 0.5201(3) 0.13688(13) 0.0416(10) Uani 1 1 d .
C6 C 0.18250(12) 0.5971(4) 0.15378(14) 0.0535(12) Uani 1 1 d .
H6A H 0.2040 0.6243 0.1449 0.064 Uiso 1 1 calc R
C7 C 0.15553(12) 0.5567(3) 0.12275(13) 0.0408(10) Uani 1 1 d .
C8 C 0.15646(12) 0.5420(3) 0.07442(13) 0.0421(10) Uani 1 1 d .
C9 C 0.12510(11) 0.4949(3) 0.05316(13) 0.0416(10) Uani 1 1 d .
C10 C 0.18566(13) 0.5677(3) 0.05011(14) 0.0505(12) Uani 1 1 d .
H10A H 0.2068 0.6007 0.0635 0.061 Uiso 1 1 calc R
C11 C 0.12143(12) 0.4703(3) 0.00866(13) 0.0426(10) Uani 1 1 d .
H11A H 0.0998 0.4394 -0.0050 0.051 Uiso 1 1 calc R
C12 C 0.18231(12) 0.5426(3) 0.00568(13) 0.0467(11) Uani 1 1 d .
H12A H 0.2015 0.5591 -0.0109 0.056 Uiso 1 1 calc R
C13 C 0.15112(11) 0.4933(3) -0.01496(12) 0.0364(9) Uani 1 1 d .
C14 C 0.15075(11) 0.4629(3) -0.06296(12) 0.0339(8) Uani 1 1 d .
C15 C 0.13272(12) 0.7239(2) 0.34902(13) 0.0364(9) Uani 1 1 d .
C16 C 0.13245(12) 0.8249(3) 0.34839(14) 0.0396(9) Uani 1 1 d .
C17 C 0.09784(15) 0.8703(3) 0.3466(2) 0.0656(15) Uani 1 1 d .
H17A H 0.0752 0.8372 0.3453 0.079 Uiso 1 1 calc R
C18 C 0.16657(12) 0.8729(3) 0.35052(15) 0.0432(10) Uani 1 1 d .
H18A H 0.1902 0.8439 0.3520 0.052 Uiso 1 1 calc R
C19 C 0.09552(15) 0.9603(3) 0.3464(2) 0.079(2) Uani 1 1 d .
H19A H 0.0718 0.9889 0.3443 0.095 Uiso 1 1 calc R
C20 C 0.16415(12) 0.9643(3) 0.35041(17) 0.0464(10) Uani 1 1 d .
C21 C 0.13000(13) 1.0100(3) 0.34958(19) 0.0539(12) Uani 1 1 d .
C22 C 0.13468(12) 1.1090(3) 0.35143(18) 0.0524(12) Uani 1 1 d .
C23 C 0.10683(14) 1.1725(3) 0.3506(2) 0.0713(17) Uani 1 1 d .
H23A H 0.0810 1.1566 0.3489 0.086 Uiso 1 1 calc R
C24 C 0.17314(12) 1.1340(3) 0.35383(16) 0.0447(10) Uani 1 1 d .
C25 C 0.11813(13) 1.2621(3) 0.3523(2) 0.0613(14) Uani 1 1 d .
H25A H 0.0994 1.3063 0.3521 0.074 Uiso 1 1 calc R
C26 C 0.18454(12) 1.2225(3) 0.35596(15) 0.0440(10) Uani 1 1 d .
H26A H 0.2105 1.2379 0.3584 0.053 Uiso 1 1 calc R
C27 C 0.15653(12) 1.2876(2) 0.35441(14) 0.0392(9) Uani 1 1 d .
C28 C 0.16646(11) 1.3854(2) 0.35338(13) 0.0347(8) Uani 1 1 d .
C29 C 0.27639(11) 0.4826(3) 0.34049(16) 0.0431(10) Uani 1 1 d .
C30 C 0.31010(12) 0.4251(3) 0.33322(15) 0.0461(10) Uani 1 1 d .
C31 C 0.33543(12) 0.3956(3) 0.36964(15) 0.0482(11) Uani 1 1 d .
H31A H 0.3319 0.4103 0.3987 0.058 Uiso 1 1 calc R
C32 C 0.31556(13) 0.4010(4) 0.29014(16) 0.0549(12) Uani 1 1 d .
H32A H 0.2980 0.4204 0.2659 0.066 Uiso 1 1 calc R
C33 C 0.36640(12) 0.3432(3) 0.36136(14) 0.0465(10) Uani 1 1 d .
C34 C 0.34669(13) 0.3486(4) 0.28247(16) 0.0564(13) Uani 1 1 d .
H34A H 0.3501 0.3333 0.2534 0.068 Uiso 1 1 calc R
C35 C 0.37251(11) 0.3198(3) 0.31843(14) 0.0437(10) Uani 1 1 d .
C36 C 0.40811(11) 0.2663(3) 0.31842(14) 0.0420(10) Uani 1 1 d .
C37 C 0.42800(11) 0.2512(3) 0.36085(13) 0.0428(10) Uani 1 1 d .
C38 C 0.42309(11) 0.2320(3) 0.28185(13) 0.0403(9) Uani 1 1 d .
H38A H 0.4104 0.2417 0.2529 0.048 Uiso 1 1 calc R
C39 C 0.46170(12) 0.2037(3) 0.36870(14) 0.0428(10) Uani 1 1 d .
H39A H 0.4742 0.1943 0.3977 0.051 Uiso 1 1 calc R
C40 C 0.45678(11) 0.1838(3) 0.28863(13) 0.0365(9) Uani 1 1 d .
H40A H 0.4666 0.1598 0.2641 0.044 Uiso 1 1 calc R
C41 C 0.47654(10) 0.1701(3) 0.33181(13) 0.0359(8) Uani 1 1 d .
C42 C 0.51372(10) 0.1185(3) 0.33809(13) 0.0347(8) Uani 1 1 d .
C43 C 0.0176(3) 0.3679(7) 0.4856(3) 0.143(4) Uani 1 1 d .
H43A H -0.0005 0.4164 0.4800 0.214 Uiso 1 1 calc R
H43B H 0.0325 0.3750 0.5147 0.214 Uiso 1 1 calc R
H43C H 0.0038 0.3121 0.4844 0.214 Uiso 1 1 calc R
C44 C 0.03987(15) 0.4240(4) 0.41970(17) 0.0565(12) Uani 1 1 d .
H44A H 0.0216 0.4692 0.4193 0.068 Uiso 1 1 calc R
C45 C 0.0733(3) 0.2999(7) 0.4568(3) 0.175(5) Uani 1 1 d .
H45A H 0.0959 0.3243 0.4467 0.262 Uiso 1 1 calc R
H45B H 0.0646 0.2484 0.4390 0.262 Uiso 1 1 calc R
H45C H 0.0794 0.2825 0.4877 0.262 Uiso 1 1 calc R
C46 C 0.04642(15) 0.4162(4) 0.25350(19) 0.0599(13) Uani 1 1 d .
H46A H 0.0369 0.4724 0.2442 0.072 Uiso 1 1 calc R
C47 C 0.0254(3) 0.3657(6) 0.1771(3) 0.140(3) Uani 1 1 d .
H47A H 0.0166 0.4265 0.1730 0.210 Uiso 1 1 calc R
H47B H 0.0039 0.3256 0.1706 0.210 Uiso 1 1 calc R
H47C H 0.0438 0.3534 0.1573 0.210 Uiso 1 1 calc R
C48 C 0.0588(3) 0.2637(6) 0.2378(3) 0.140(3) Uani 1 1 d .
H48A H 0.0694 0.2659 0.2690 0.210 Uiso 1 1 calc R
H48B H 0.0787 0.2471 0.2205 0.210 Uiso 1 1 calc R
H48C H 0.0385 0.2201 0.2333 0.210 Uiso 1 1 calc R
C49 C 0.25604(18) 0.7110(5) 0.2953(2) 0.0845(19) Uani 1 1 d .
H49A H 0.2576 0.6628 0.2760 0.101 Uiso 1 1 calc R
C50 C 0.2787(5) 0.8583(9) 0.3138(5) 0.225(3) Uani 1 1 d .
H50A H 0.2567 0.8627 0.3293 0.338 Uiso 1 1 calc R
H50B H 0.2809 0.9121 0.2969 0.338 Uiso 1 1 calc R
H50C H 0.3016 0.8503 0.3351 0.338 Uiso 1 1 calc R
C51 C 0.2906(4) 0.7865(9) 0.2430(5) 0.225(3) Uani 1 1 d .
H51A H 0.2806 0.7369 0.2245 0.338 Uiso 1 1 calc R
H51B H 0.3182 0.7817 0.2496 0.338 Uiso 1 1 calc R
H51C H 0.2839 0.8416 0.2273 0.338 Uiso 1 1 calc R
C52 C 0.2702(4) 0.6799(8) 0.4328(5) 0.225(3) Uani 1 1 d D
H52A H 0.2885 0.6343 0.4344 0.270 Uiso 1 1 calc R
C53 C 0.2525(4) 0.8310(8) 0.4540(5) 0.225(3) Uani 1 1 d D
H53A H 0.2645 0.8858 0.4654 0.338 Uiso 1 1 calc RD
H53B H 0.2351 0.8107 0.4736 0.338 Uiso 1 1 calc R
H53C H 0.2386 0.8413 0.4246 0.338 Uiso 1 1 calc R
C54 C 0.3161(4) 0.8052(8) 0.4394(5) 0.225(3) Uani 1 1 d D
H54A H 0.3197 0.8630 0.4535 0.338 Uiso 1 1 calc RD
H54B H 0.3134 0.8121 0.4075 0.338 Uiso 1 1 calc R
H54C H 0.3380 0.7681 0.4494 0.338 Uiso 1 1 calc R
N1 N 0.04332(15) 0.3529(3) 0.22305(16) 0.0760(14) Uani 1 1 d .
N2 N 0.04266(15) 0.3679(3) 0.45231(15) 0.0744(13) Uani 1 1 d .
N3 N 0.27404(15) 0.7853(4) 0.28475(18) 0.0820(15) Uani 1 1 d .
N4 N 0.2817(4) 0.7638(8) 0.4515(4) 0.225(3) Uani 1 1 d D
O1 O 0.10812(8) 0.5467(2) 0.27166(9) 0.0421(7) Uani 1 1 d .
O2 O 0.17111(9) 0.5714(2) 0.28760(9) 0.0532(8) Uani 1 1 d .
O3 O 0.05676(9) 0.5111(4) 0.08095(11) 0.0834(14) Uani 1 1 d .
O4 O 0.09309(14) 0.3722(3) 0.09817(12) 0.0898(15) Uani 1 1 d .
O5 O 0.11873(8) 0.4400(2) -0.08409(8) 0.0405(7) Uani 1 1 d .
O6 O 0.18208(8) 0.4649(2) -0.07732(9) 0.0433(7) Uani 1 1 d .
O7 O 0.10143(9) 0.68429(17) 0.33792(9) 0.0431(7) Uani 1 1 d .
O8 O 0.16441(9) 0.68716(19) 0.36077(11) 0.0502(8) Uani 1 1 d .
O9 O 0.21809(12) 1.0394(3) 0.30887(16) 0.0840(13) Uani 1 1 d .
O10 O 0.22962(11) 1.0302(2) 0.39107(17) 0.0874(15) Uani 1 1 d .
O11 O 0.13953(8) 1.44112(17) 0.34991(10) 0.0423(7) Uani 1 1 d .
O12 O 0.20120(8) 1.40676(18) 0.35627(11) 0.0486(8) Uani 1 1 d .
O13 O 0.27279(8) 0.5054(2) 0.37961(11) 0.0528(8) Uani 1 1 d .
O14 O 0.25209(8) 0.5032(2) 0.30738(11) 0.0530(8) Uani 1 1 d .
O15 O 0.42560(11) 0.3716(3) 0.42445(13) 0.0863(14) Uani 1 1 d .
O16 O 0.38891(11) 0.2343(3) 0.42975(12) 0.0808(13) Uani 1 1 d .
O17 O 0.53328(8) 0.1136(2) 0.37620(9) 0.0436(7) Uani 1 1 d .
O18 O 0.52438(8) 0.0828(2) 0.30430(9) 0.0421(7) Uani 1 1 d .
O19 O 0.05944(10) 0.4229(2) 0.38867(12) 0.0559(8) Uani 1 1 d .
O20 O 0.06069(9) 0.4089(2) 0.29314(11) 0.0493(7) Uani 1 1 d .
O21 O 0.24084(11) 0.6655(3) 0.41651(13) 0.0725(11) Uani 1 1 d D
O22 O 0.23931(11) 0.6975(3) 0.32366(14) 0.0714(11) 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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O2 Eu1 O8 75.03(12) . .
O2 Eu1 O6 120.91(11) . 6_566
O8 Eu1 O6 77.40(10) . 6_566
O2 Eu1 O21 144.01(14) . .
O8 Eu1 O21 76.91(13) . .
O6 Eu1 O21 73.36(12) 6_566 .
O2 Eu1 O13 129.15(11) . .
O8 Eu1 O13 150.53(11) . .
O6 Eu1 O13 98.04(11) 6_566 .
O21 Eu1 O13 73.94(12) . .
O2 Eu1 O22 81.24(13) . .
O8 Eu1 O22 77.32(12) . .
O6 Eu1 O22 139.91(13) 6_566 .
O21 Eu1 O22 70.94(15) . .
O13 Eu1 O22 89.16(13) . .
O2 Eu1 O12 86.90(12) . 1_545
O8 Eu1 O12 131.63(10) . 1_545
O6 Eu1 O12 74.38(11) 6_566 1_545
O21 Eu1 O12 128.90(13) . 1_545
O13 Eu1 O12 72.60(11) . 1_545
O22 Eu1 O12 144.28(12) . 1_545
O2 Eu1 O14 76.81(11) . .
O8 Eu1 O14 142.28(11) . .
O6 Eu1 O14 139.54(11) 6_566 .
O21 Eu1 O14 115.10(13) . .
O13 Eu1 O14 52.66(10) . .
O22 Eu1 O14 74.02(12) . .
O12 Eu1 O14 70.49(11) 1_545 .
O2 Eu1 C29 102.90(13) . .
O8 Eu1 C29 159.17(12) . .
O6 Eu1 C29 119.40(12) 6_566 .
O21 Eu1 C29 95.45(14) . .
O13 Eu1 C29 26.32(12) . .
O22 Eu1 C29 81.88(13) . .
O12 Eu1 C29 68.09(11) 1_545 .
O14 Eu1 C29 26.39(11) . .
O2 Eu1 O11 66.26(10) . 1_545
O8 Eu1 O11 86.89(9) . 1_545
O6 Eu1 O11 60.99(9) 6_566 1_545
O21 Eu1 O11 133.91(11) . 1_545
O13 Eu1 O11 116.71(10) . 1_545
O22 Eu1 O11 146.64(11) . 1_545
O12 Eu1 O11 45.02(8) 1_545 1_545
O14 Eu1 O11 104.11(10) . 1_545
C29 Eu1 O11 111.56(10) . 1_545
O2 Eu1 C28 76.36(11) . 1_545
O8 Eu1 C28 109.89(10) . 1_545
O6 Eu1 C28 65.72(10) 6_566 1_545
O21 Eu1 C28 135.16(13) . 1_545
O13 Eu1 C28 93.95(11) . 1_545
O22 Eu1 C28 153.42(12) . 1_545
O12 Eu1 C28 21.85(9) 1_545 1_545
O14 Eu1 C28 86.98(11) . 1_545
C29 Eu1 C28 89.29(11) . 1_545
O11 Eu1 C28 23.17(8) 1_545 1_545
O2 Eu1 Eu2 58.56(8) . .
O8 Eu1 Eu2 56.15(8) . .
O6 Eu1 Eu2 62.59(7) 6_566 .
O21 Eu1 Eu2 120.08(10) . .
O13 Eu1 Eu2 146.75(9) . .
O22 Eu1 Eu2 123.38(9) . .
O12 Eu1 Eu2 76.02(7) 1_545 .
O14 Eu1 Eu2 124.82(8) . .
C29 Eu1 Eu2 140.66(9) . .
O11 Eu1 Eu2 31.01(5) 1_545 .
C28 Eu1 Eu2 54.18(7) 1_545 .
O11 Eu2 O7 112.43(10) 1_545 .
O11 Eu2 O5 74.97(10) 1_545 6_566
O7 Eu2 O5 78.60(10) . 6_566
O11 Eu2 O19 85.96(11) 1_545 .
O7 Eu2 O19 143.59(11) . .
O5 Eu2 O19 76.36(11) 6_566 .
O11 Eu2 O1 76.61(10) 1_545 .
O7 Eu2 O1 75.11(10) . .
O5 Eu2 O1 129.66(10) 6_566 .
O19 Eu2 O1 141.17(11) . .
O11 Eu2 O18 152.54(10) 1_545 3_455
O7 Eu2 O18 82.07(10) . 3_455
O5 Eu2 O18 132.09(9) 6_566 3_455
O19 Eu2 O18 95.60(11) . 3_455
O1 Eu2 O18 85.48(9) . 3_455
O11 Eu2 O20 80.37(10) 1_545 .
O7 Eu2 O20 138.58(10) . .
O5 Eu2 O20 141.81(10) 6_566 .
O19 Eu2 O20 73.21(12) . .
O1 Eu2 O20 69.85(11) . .
O18 Eu2 O20 73.94(10) 3_455 .
O11 Eu2 O17 151.54(10) 1_545 3_455
O7 Eu2 O17 75.41(11) . 3_455
O5 Eu2 O17 80.26(9) 6_566 3_455
O19 Eu2 O17 74.65(11) . 3_455
O1 Eu2 O17 131.12(9) . 3_455
O18 Eu2 O17 52.46(9) 3_455 3_455
O20 Eu2 O17 112.56(10) . 3_455
O11 Eu2 C42 170.87(11) 1_545 3_455
O7 Eu2 C42 76.53(11) . 3_455
O5 Eu2 C42 106.11(11) 6_566 3_455
O19 Eu2 C42 85.52(11) . 3_455
O1 Eu2 C42 108.35(10) . 3_455
O18 Eu2 C42 26.21(10) 3_455 3_455
O20 Eu2 C42 94.01(11) . 3_455
O17 Eu2 C42 26.28(10) 3_455 3_455
O11 Eu2 Eu1 43.78(7) 1_545 .
O7 Eu2 Eu1 68.78(7) . .
O5 Eu2 Eu1 62.56(7) 6_566 .
O19 Eu2 Eu1 119.92(8) . .
O1 Eu2 Eu1 68.09(7) . .
O18 Eu2 Eu1 144.45(7) 3_455 .
O20 Eu2 Eu1 115.35(7) . .
O17 Eu2 Eu1 132.08(7) 3_455 .
C42 Eu2 Eu1 144.91(8) 3_455 .
O4 S1 O3 116.9(3) . .
O4 S1 C9 110.2(2) . .
O3 S1 C9 112.0(2) . .
O4 S1 C5 110.5(2) . .
O3 S1 C5 111.6(2) . .
C9 S1 C5 93.05(19) . .
O10 S2 O9 117.5(3) . .
O10 S2 C24 111.8(2) . .
O9 S2 C24 110.0(2) . .
O10 S2 C20 110.8(2) . .
O9 S2 C20 111.1(2) . .
C24 S2 C20 92.9(2) . .
O15 S3 O16 116.9(3) . .
O15 S3 C33 110.7(2) . .
O16 S3 C33 111.7(2) . .
O15 S3 C37 110.5(2) . .
O16 S3 C37 111.9(2) . .
C33 S3 C37 92.62(19) . .
O2 C1 O1 126.1(4) . .
O2 C1 C2 116.0(4) . .
O1 C1 C2 117.9(3) . .
C4 C2 C3 119.9(4) . .
C4 C2 C1 119.5(4) . .
C3 C2 C1 120.6(4) . .
C5 C3 C2 117.5(4) . .
C5 C3 H3A 121.3 . .
C2 C3 H3A 121.3 . .
C6 C4 C2 121.3(4) . .
C6 C4 H4A 119.4 . .
C2 C4 H4A 119.4 . .
C3 C5 C7 123.1(4) . .
C3 C5 S1 126.3(3) . .
C7 C5 S1 110.5(3) . .
C7 C6 C4 119.4(4) . .
C7 C6 H6A 120.3 . .
C4 C6 H6A 120.3 . .
C6 C7 C5 118.8(4) . .
C6 C7 C8 128.8(4) . .
C5 C7 C8 112.4(3) . .
C9 C8 C10 119.4(4) . .
C9 C8 C7 113.7(4) . .
C10 C8 C7 126.9(4) . .
C11 C9 C8 122.8(4) . .
C11 C9 S1 126.7(3) . .
C8 C9 S1 110.3(3) . .
C12 C10 C8 118.0(4) . .
C12 C10 H10A 121.0 . .
C8 C10 H10A 121.0 . .
C9 C11 C13 117.6(4) . .
C9 C11 H11A 121.2 . .
C13 C11 H11A 121.2 . .
C10 C12 C13 122.0(4) . .
C10 C12 H12A 119.0 . .
C13 C12 H12A 119.0 . .
C12 C13 C11 120.1(3) . .
C12 C13 C14 118.9(4) . .
C11 C13 C14 120.9(4) . .
O6 C14 O5 127.0(3) . .
O6 C14 C13 116.2(3) . .
O5 C14 C13 116.7(3) . .
O8 C15 O7 125.6(3) . .
O8 C15 C16 116.7(4) . .
O7 C15 C16 117.8(3) . .
C17 C16 C18 119.6(4) . .
C17 C16 C15 119.6(4) . .
C18 C16 C15 120.7(4) . .
C19 C17 C16 122.8(5) . .
C19 C17 H17A 118.6 . .
C16 C17 H17A 118.6 . .
C20 C18 C16 117.5(4) . .
C20 C18 H18A 121.2 . .
C16 C18 H18A 121.2 . .
C17 C19 C21 118.3(5) . .
C17 C19 H19A 120.8 . .
C21 C19 H19A 120.8 . .
C18 C20 C21 123.3(4) . .
C18 C20 S2 126.4(3) . .
C21 C20 S2 110.3(3) . .
C20 C21 C19 118.4(4) . .
C20 C21 C22 113.7(4) . .
C19 C21 C22 127.9(4) . .
C23 C22 C24 120.2(4) . .
C23 C22 C21 128.1(4) . .
C24 C22 C21 111.7(4) . .
C22 C23 C25 118.0(4) . .
C22 C23 H23A 121.0 . .
C25 C23 H23A 121.0 . .
C26 C24 C22 122.1(4) . .
C26 C24 S2 126.6(3) . .
C22 C24 S2 111.2(3) . .
C27 C25 C23 122.1(4) . .
C27 C25 H25A 118.9 . .
C23 C25 H25A 118.9 . .
C27 C26 C24 118.2(4) . .
C27 C26 H26A 120.9 . .
C24 C26 H26A 120.9 . .
C26 C27 C25 119.3(4) . .
C26 C27 C28 121.3(4) . .
C25 C27 C28 119.3(3) . .
O12 C28 O11 123.5(4) . .
O12 C28 C27 118.2(3) . .
O11 C28 C27 118.3(4) . .
O12 C28 Eu1 47.17(18) . 1_565
O11 C28 Eu1 76.4(2) . 1_565
C27 C28 Eu1 165.2(3) . 1_565
O13 C29 O14 122.3(4) . .
O13 C29 C30 118.8(4) . .
O14 C29 C30 118.8(4) . .
O13 C29 Eu1 60.1(2) . .
O14 C29 Eu1 62.4(2) . .
C30 C29 Eu1 172.9(3) . .
C31 C30 C32 120.1(4) . .
C31 C30 C29 119.6(4) . .
C32 C30 C29 120.2(4) . .
C30 C31 C33 117.7(4) . .
C30 C31 H31A 121.1 . .
C33 C31 H31A 121.1 . .
C30 C32 C34 121.4(4) . .
C30 C32 H32A 119.3 . .
C34 C32 H32A 119.3 . .
C35 C33 C31 122.7(4) . .
C35 C33 S3 111.1(3) . .
C31 C33 S3 126.2(3) . .
C35 C34 C32 119.2(4) . .
C35 C34 H34A 120.4 . .
C32 C34 H34A 120.4 . .
C34 C35 C33 118.9(4) . .
C34 C35 C36 128.7(4) . .
C33 C35 C36 112.4(4) . .
C37 C36 C38 118.5(4) . .
C37 C36 C35 113.5(4) . .
C38 C36 C35 128.0(4) . .
C39 C37 C36 123.4(4) . .
C39 C37 S3 126.2(3) . .
C36 C37 S3 110.5(3) . .
C40 C38 C36 119.5(4) . .
C40 C38 H38A 120.3 . .
C36 C38 H38A 120.3 . .
C37 C39 C41 117.6(4) . .
C37 C39 H39A 121.2 . .
C41 C39 H39A 121.2 . .
C38 C40 C41 120.9(4) . .
C38 C40 H40A 119.5 . .
C41 C40 H40A 119.5 . .
C39 C41 C40 120.1(3) . .
C39 C41 C42 120.3(3) . .
C40 C41 C42 119.7(3) . .
O17 C42 O18 122.2(3) . .
O17 C42 C41 119.6(3) . .
O18 C42 C41 118.1(3) . .
O17 C42 Eu2 63.80(19) . 3_545
O18 C42 Eu2 58.51(19) . 3_545
C41 C42 Eu2 174.3(3) . 3_545
N2 C43 H43A 109.5 . .
N2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O19 C44 N2 125.6(5) . .
O19 C44 H44A 117.2 . .
N2 C44 H44A 117.2 . .
N2 C45 H45A 109.5 . .
N2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 N1 126.6(5) . .
O20 C46 H46A 116.7 . .
N1 C46 H46A 116.7 . .
N1 C47 H47A 109.5 . .
N1 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N1 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N1 C48 H48A 109.5 . .
N1 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N1 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O22 C49 N3 130.2(7) . .
O22 C49 H49A 114.9 . .
N3 C49 H49A 114.9 . .
N3 C50 H50A 109.5 . .
N3 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N3 C51 H51A 109.5 . .
N3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O21 C52 N4 123.3(13) . .
O21 C52 H52A 118.4 . .
N4 C52 H52A 118.4 . .
N4 C53 H53A 109.5 . .
N4 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N4 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N4 C54 H54A 109.5 . .
N4 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N4 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C46 N1 C47 123.8(6) . .
C46 N1 C48 116.7(5) . .
C47 N1 C48 119.6(6) . .
C44 N2 C43 123.6(6) . .
C44 N2 C45 119.6(6) . .
C43 N2 C45 116.8(6) . .
C49 N3 C50 121.1(8) . .
C49 N3 C51 118.3(8) . .
C50 N3 C51 120.5(9) . .
C52 N4 C53 118.4(12) . .
C52 N4 C54 118.6(12) . .
C53 N4 C54 109.8(10) . .
C1 O1 Eu2 132.1(2) . .
C1 O2 Eu1 154.7(3) . .
C14 O5 Eu2 134.5(2) . 6_565
C14 O6 Eu1 140.0(3) . 6_565
C15 O7 Eu2 130.1(2) . .
C15 O8 Eu1 152.3(3) . .
C28 O11 Eu2 174.3(3) . 1_565
C28 O11 Eu1 80.4(2) . 1_565
Eu2 O11 Eu1 105.21(9) 1_565 1_565
C28 O12 Eu1 111.0(2) . 1_565
C29 O13 Eu1 93.6(2) . .
C29 O14 Eu1 91.2(3) . .
C42 O17 Eu2 89.9(2) . 3_545
C42 O18 Eu2 95.3(2) . 3_545
C44 O19 Eu2 136.7(3) . .
C46 O20 Eu2 126.0(3) . .
C52 O21 Eu1 138.5(8) . .
C49 O22 Eu1 139.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.314(3) .
Eu1 O8 2.346(3) .
Eu1 O6 2.364(3) 6_566
Eu1 O21 2.420(3) .
Eu1 O13 2.445(3) .
Eu1 O22 2.460(3) .
Eu1 O12 2.461(3) 1_545
Eu1 O14 2.497(3) .
Eu1 C29 2.816(4) .
Eu1 O11 3.088(3) 1_545
Eu1 C28 3.133(4) 1_545
Eu1 Eu2 4.3069(3) .
Eu2 O11 2.299(3) 1_545
Eu2 O7 2.350(3) .
Eu2 O5 2.365(3) 6_566
Eu2 O19 2.400(3) .
Eu2 O1 2.402(3) .
Eu2 O18 2.420(3) 3_455
Eu2 O20 2.452(3) .
Eu2 O17 2.536(3) 3_455
Eu2 C42 2.826(4) 3_455
S1 O4 1.431(5) .
S1 O3 1.439(4) .
S1 C9 1.762(4) .
S1 C5 1.771(4) .
S2 O10 1.418(4) .
S2 O9 1.454(4) .
S2 C24 1.752(4) .
S2 C20 1.767(5) .
S3 O15 1.429(4) .
S3 O16 1.431(4) .
S3 C33 1.767(4) .
S3 C37 1.772(4) .
C1 O2 1.240(5) .
C1 O1 1.250(5) .
C1 C2 1.506(5) .
C2 C4 1.386(6) .
C2 C3 1.392(5) .
C3 C5 1.371(5) .
C3 H3A 0.9300 .
C4 C6 1.381(6) .
C4 H4A 0.9300 .
C5 C7 1.389(6) .
C6 C7 1.369(6) .
C6 H6A 0.9300 .
C7 C8 1.478(5) .
C8 C9 1.381(6) .
C8 C10 1.396(6) .
C9 C11 1.378(5) .
C10 C12 1.379(6) .
C10 H10A 0.9300 .
C11 C13 1.387(6) .
C11 H11A 0.9300 .
C12 C13 1.386(6) .
C12 H12A 0.9300 .
C13 C14 1.515(5) .
C14 O6 1.238(5) .
C14 O5 1.254(5) .
C15 O8 1.242(5) .
C15 O7 1.248(5) .
C15 C16 1.507(5) .
C16 C17 1.383(6) .
C16 C18 1.387(6) .
C17 C19 1.345(6) .
C17 H17A 0.9300 .
C18 C20 1.367(6) .
C18 H18A 0.9300 .
C19 C21 1.409(7) .
C19 H19A 0.9300 .
C20 C21 1.374(6) .
C21 C22 1.486(6) .
C22 C23 1.357(6) .
C22 C24 1.390(6) .
C23 C25 1.393(6) .
C23 H23A 0.9300 .
C24 C26 1.378(6) .
C25 C27 1.390(6) .
C25 H25A 0.9300 .
C26 C27 1.376(5) .
C26 H26A 0.9300 .
C27 C28 1.502(5) .
C28 O12 1.249(5) .
C28 O11 1.250(4) .
C28 Eu1 3.133(4) 1_565
C29 O13 1.251(5) .
C29 O14 1.252(5) .
C29 C30 1.502(5) .
C30 C31 1.379(6) .
C30 C32 1.387(6) .
C31 C33 1.389(5) .
C31 H31A 0.9300 .
C32 C34 1.388(6) .
C32 H32A 0.9300 .
C33 C35 1.387(6) .
C34 C35 1.376(6) .
C34 H34A 0.9300 .
C35 C36 1.481(5) .
C36 C37 1.383(6) .
C36 C38 1.386(5) .
C37 C39 1.368(5) .
C38 C40 1.373(5) .
C38 H38A 0.9300 .
C39 C41 1.388(5) .
C39 H39A 0.9300 .
C40 C41 1.397(5) .
C40 H40A 0.9300 .
C41 C42 1.502(5) .
C42 O17 1.251(5) .
C42 O18 1.254(5) .
C42 Eu2 2.826(4) 3_545
C43 N2 1.427(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O19 1.238(6) .
C44 N2 1.283(6) .
C44 H44A 0.9300 .
C45 N2 1.470(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 O20 1.231(6) .
C46 N1 1.310(6) .
C46 H46A 0.9300 .
C47 N1 1.447(9) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N1 1.482(9) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O22 1.124(6) .
C49 N3 1.337(8) .
C49 H49A 0.9300 .
C50 N3 1.391(13) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 N3 1.462(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 O21 1.096(12) .
C52 N4 1.408(12) .
C52 H52A 0.9300 .
C53 N4 1.442(12) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 N4 1.447(12) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
O5 Eu2 2.365(3) 6_565
O6 Eu1 2.364(3) 6_565
O11 Eu2 2.299(3) 1_565
O11 Eu1 3.088(3) 1_565
O12 Eu1 2.461(3) 1_565
O17 Eu2 2.536(3) 3_545
O18 Eu2 2.420(3) 3_545
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 -0.001 -0.006 -0.021 5136 1219 ' '
