#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202153.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_7202153
loop_
_publ_author_name
'Zheng, Guoli'
'Zhang, Feng'
'Li, Yinyan'
'Zhang, Hongjie'
_publ_section_title
;
 Guest inducing p-sulfonatocalix[4]arene into three-dimensional capsule
 architecture and a mixed A--B double layer framework
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1560
_journal_paper_doi               10.1039/b805628e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C32 H44 Eu N2 Na2 O28.5 S4'
_chemical_formula_weight         1238.87
_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                 133.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.695(3)
_cell_length_b                   17.9061(12)
_cell_length_c                   22.221(2)
_cell_measurement_temperature    293(2)
_cell_volume                     9074.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_method       'ω 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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25738
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         8.900
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                6193
_reflns_number_total             9603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805628e.txt
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        9074.9(13)
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C32 H44 Eu N2 Na2 O28.50 S4'
_cod_database_code               7202153
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.666182(16) -0.275119(19) 0.16818(2) 0.01875(12) Uani 1 1 d . . .
Na1 Na 0.59054(14) 0.29801(19) 0.2195(2) 0.0383(8) Uani 1 1 d . . .
Na2 Na 0.99847(15) -0.0285(2) 0.6489(2) 0.0448(9) Uani 1 1 d . . .
S1 S 0.56344(9) 0.21572(11) 0.02969(13) 0.0308(5) Uani 1 1 d . . .
S2 S 0.60876(9) 0.16551(12) 0.39360(14) 0.0336(5) Uani 1 1 d . . .
S3 S 0.82830(9) -0.10855(10) 0.69155(12) 0.0265(4) Uani 1 1 d . . .
S4 S 0.85985(8) 0.07509(10) 0.42602(12) 0.0244(4) Uani 1 1 d . . .
C1 C 0.6231(3) 0.0086(4) 0.1216(4) 0.0210(15) Uani 1 1 d . . .
C2 C 0.6162(3) 0.0794(4) 0.0923(4) 0.0238(16) Uani 1 1 d . . .
H2 H 0.6413 0.0963 0.0871 0.029 Uiso 1 1 calc R . .
C3 C 0.5729(3) 0.1257(4) 0.0706(5) 0.0240(16) Uani 1 1 d . . .
C4 C 0.5350(3) 0.1014(4) 0.0774(5) 0.0230(16) Uani 1 1 d . . .
H4 H 0.5056 0.1330 0.0620 0.028 Uiso 1 1 calc R . .
C5 C 0.5403(3) 0.0314(4) 0.1065(4) 0.0221(15) Uani 1 1 d . . .
C6 C 0.5843(3) -0.0145(4) 0.1284(4) 0.0225(15) Uani 1 1 d . . .
C7 C 0.5029(3) 0.0076(4) 0.1223(4) 0.0225(15) Uani 1 1 d . . .
H7A H 0.4875 -0.0421 0.0997 0.027 Uiso 1 1 calc R . .
H7B H 0.4700 0.0415 0.0939 0.027 Uiso 1 1 calc R . .
C8 C 0.5388(3) 0.0075(4) 0.2158(4) 0.0227(15) Uani 1 1 d . . .
C9 C 0.5556(3) 0.0760(4) 0.2571(4) 0.0224(15) Uani 1 1 d . . .
H9 H 0.5434 0.1202 0.2270 0.027 Uiso 1 1 calc R . .
C10 C 0.5903(3) 0.0788(4) 0.3431(5) 0.0279(17) Uani 1 1 d . . .
C11 C 0.6089(3) 0.0122(4) 0.3874(5) 0.0270(17) Uani 1 1 d . . .
H11 H 0.6335 0.0139 0.4451 0.032 Uiso 1 1 calc R . .
C12 C 0.5918(3) -0.0569(4) 0.3479(5) 0.0255(16) Uani 1 1 d . . .
C13 C 0.5558(3) -0.0578(4) 0.2614(5) 0.0231(16) Uani 1 1 d . . .
C14 C 0.6151(3) -0.1274(4) 0.3989(5) 0.0264(17) Uani 1 1 d . . .
H14A H 0.5944 -0.1700 0.3617 0.032 Uiso 1 1 calc R . .
H14B H 0.6078 -0.1264 0.4347 0.032 Uiso 1 1 calc R . .
C15 C 0.6803(3) -0.1365(4) 0.4522(5) 0.0262(17) Uani 1 1 d . . .
C16 C 0.7206(3) -0.1211(4) 0.5363(5) 0.0253(16) Uani 1 1 d . . .
H16 H 0.7078 -0.1066 0.5616 0.030 Uiso 1 1 calc R . .
C17 C 0.7809(3) -0.1271(4) 0.5845(5) 0.0243(16) Uani 1 1 d . . .
C18 C 0.8002(3) -0.1488(4) 0.5479(5) 0.0253(17) Uani 1 1 d . . .
H18 H 0.8402 -0.1537 0.5804 0.030 Uiso 1 1 calc R . .
C19 C 0.7602(3) -0.1638(4) 0.4617(5) 0.0211(15) Uani 1 1 d . . .
C20 C 0.6997(3) -0.1585(4) 0.4147(5) 0.0240(16) Uani 1 1 d . . .
C21 C 0.7807(3) -0.1846(4) 0.4196(5) 0.0218(15) Uani 1 1 d . . .
H21A H 0.7576 -0.2262 0.3820 0.026 Uiso 1 1 calc R . .
H21B H 0.8213 -0.2006 0.4617 0.026 Uiso 1 1 calc R . .
C22 C 0.7753(3) -0.1192(4) 0.3705(5) 0.0202(15) Uani 1 1 d . . .
C23 C 0.8172(3) -0.0624(4) 0.4138(5) 0.0254(16) Uani 1 1 d . . .
H23 H 0.8489 -0.0661 0.4714 0.030 Uiso 1 1 calc R . .
C24 C 0.8118(3) -0.0003(4) 0.3713(5) 0.0233(16) Uani 1 1 d . . .
C25 C 0.7650(3) 0.0055(4) 0.2855(5) 0.0225(15) Uani 1 1 d . . .
H25 H 0.7615 0.0477 0.2580 0.027 Uiso 1 1 calc R . .
C26 C 0.7229(3) -0.0508(4) 0.2396(5) 0.0217(15) Uani 1 1 d . . .
C27 C 0.7287(3) -0.1145(3) 0.2836(4) 0.0183(14) Uani 1 1 d . . .
C28 C 0.6713(3) -0.0415(4) 0.1461(4) 0.0216(15) Uani 1 1 d . . .
H28A H 0.6855 -0.0213 0.1223 0.026 Uiso 1 1 calc R . .
H28B H 0.6548 -0.0904 0.1215 0.026 Uiso 1 1 calc R . .
C29 C 0.7778(4) 0.1660(5) 0.4938(7) 0.046(2) Uani 1 1 d . . .
H29 H 0.8031 0.1998 0.5372 0.055 Uiso 1 1 calc R . .
C30 C 0.7393(4) 0.1912(5) 0.4152(6) 0.036(2) Uani 1 1 d . . .
H30 H 0.7371 0.2421 0.4051 0.043 Uiso 1 1 calc R . .
C31 C 0.7412(6) 0.0465(6) 0.4429(11) 0.074(4) Uani 1 1 d . . .
H31 H 0.7404 -0.0040 0.4518 0.088 Uiso 1 1 calc R . .
C32 C 0.7054(6) 0.0720(6) 0.3670(9) 0.062(3) Uani 1 1 d . . .
H32 H 0.6803 0.0390 0.3226 0.074 Uiso 1 1 calc R . .
N1 N 0.7812(4) 0.0937(6) 0.5121(7) 0.062(3) Uani 1 1 d . . .
N2 N 0.7038(4) 0.1442(5) 0.3509(6) 0.051(2) Uani 1 1 d . . .
O1 O 0.5874(2) -0.0847(3) 0.1570(4) 0.0297(13) Uani 1 1 d . . .
H1 H 0.6160 -0.1070 0.1721 0.045 Uiso 1 1 calc R . .
O2 O 0.5372(2) -0.1256(3) 0.2237(3) 0.0298(12) Uani 1 1 d . . .
H2A H 0.5371 -0.1265 0.1866 0.045 Uiso 1 1 calc R . .
O3 O 0.6579(2) -0.1737(3) 0.3317(3) 0.0313(13) Uani 1 1 d . . .
H3 H 0.6727 -0.1967 0.3182 0.047 Uiso 1 1 calc R . .
O4 O 0.6868(2) -0.1674(2) 0.2397(3) 0.0217(11) Uani 1 1 d . . .
O5 O 0.5245(3) 0.2077(3) -0.0603(4) 0.0446(16) Uani 1 1 d . . .
O6 O 0.6201(2) 0.2419(3) 0.0691(4) 0.0492(18) Uani 1 1 d . . .
O7 O 0.5351(3) 0.2613(3) 0.0484(4) 0.0403(15) Uani 1 1 d . . .
O8 O 0.6033(4) 0.2215(3) 0.3419(5) 0.063(2) Uani 1 1 d . . .
O9 O 0.5681(3) 0.1780(4) 0.4030(4) 0.0522(18) Uani 1 1 d . . .
O10 O 0.6685(3) 0.1583(4) 0.4741(4) 0.0498(17) Uani 1 1 d . . .
O11 O 0.8870(2) -0.1269(3) 0.7303(4) 0.0392(14) Uani 1 1 d . . .
O12 O 0.8086(2) -0.1596(3) 0.7198(3) 0.0281(12) Uani 1 1 d . . .
O13 O 0.8204(3) -0.0329(3) 0.7018(4) 0.0474(16) Uani 1 1 d . . .
O14 O 0.8232(2) 0.1401(3) 0.4072(4) 0.0328(13) Uani 1 1 d . . .
O15 O 0.9029(3) 0.0563(3) 0.5132(4) 0.0443(16) Uani 1 1 d . . .
O16 O 0.8841(2) 0.0933(3) 0.3903(4) 0.0339(13) Uani 1 1 d . . .
O17 O 0.8174(5) 0.0705(6) 0.5891(7) 0.116(4) Uani 1 1 d . . .
O18 O 0.6683(3) 0.1702(6) 0.2740(5) 0.078(3) Uani 1 1 d . . .
O19 O 0.5841(2) -0.2653(3) 0.1557(4) 0.0340(13) Uani 1 1 d . . .
O20 O 0.6998(3) -0.2003(3) 0.1183(4) 0.0310(13) Uani 1 1 d . . .
O21 O 0.5806(2) -0.2379(3) 0.0279(4) 0.0345(13) Uani 1 1 d . . .
O22 O 0.7720(2) -0.2884(3) 0.2662(4) 0.0391(14) Uani 1 1 d . . .
O23 O 0.8002(3) -0.1264(4) 0.1902(6) 0.083(3) Uani 1 1 d . . .
O24 O 0.9916(3) -0.0858(4) 0.5192(5) 0.068(2) Uani 1 1 d . . .
O25 O 1.0768(4) 0.0519(5) 0.6523(6) 0.098(3) Uani 1 1 d . . .
O26 O 0.9403(5) -0.1620(5) 0.6070(7) 0.099(3) Uani 1 1 d . . .
O27 O 0.9266(5) -0.0015(10) 0.6788(8) 0.168(6) Uani 1 1 d . . .
O28 O 0.4789(5) 0.3360(6) 0.1584(7) 0.115(4) Uani 1 1 d . . .
O29 O 1.0000 -0.2448(13) 0.7500 0.054(11) Uiso 0.42(4) 2 d SP A 1
O30 O 1.0327(12) -0.2270(14) 0.7519(17) 0.065(10) Uiso 0.29(2) 1 d P A 2
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'
Na Na 0.0362 0.0249 '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'
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
O4 Eu O12 87.75(17) . 7_646 ?
O4 Eu O21 100.85(18) . . ?
O12 Eu O21 139.90(18) 7_646 . ?
O4 Eu O20 81.14(17) . . ?
O12 Eu O20 146.83(19) 7_646 . ?
O21 Eu O20 73.17(19) . . ?
O4 Eu O19 77.59(18) . . ?
O12 Eu O19 72.75(18) 7_646 . ?
O21 Eu O19 71.12(19) . . ?
O20 Eu O19 133.63(18) . . ?
O4 Eu O22 84.76(19) . . ?
O12 Eu O22 75.97(19) 7_646 . ?
O21 Eu O22 143.32(19) . . ?
O20 Eu O22 72.0(2) . . ?
O19 Eu O22 144.4(2) . . ?
O4 Eu O14 152.69(17) . 4_645 ?
O12 Eu O14 108.10(18) 7_646 4_645 ?
O21 Eu O14 81.51(19) . 4_645 ?
O20 Eu O14 73.47(17) . 4_645 ?
O19 Eu O14 127.78(18) . 4_645 ?
O22 Eu O14 78.04(19) . 4_645 ?
O4 Eu O16 151.99(16) . 4_645 ?
O12 Eu O16 73.69(18) 7_646 4_645 ?
O21 Eu O16 81.73(18) . 4_645 ?
O20 Eu O16 125.53(17) . 4_645 ?
O19 Eu O16 76.95(17) . 4_645 ?
O22 Eu O16 109.96(18) . 4_645 ?
O14 Eu O16 55.26(16) 4_645 4_645 ?
O4 Eu S4 178.67(14) . 4_645 ?
O12 Eu S4 91.15(13) 7_646 4_645 ?
O21 Eu S4 80.48(14) . 4_645 ?
O20 Eu S4 99.41(13) . 4_645 ?
O19 Eu S4 102.79(14) . 4_645 ?
O22 Eu S4 94.25(14) . 4_645 ?
O14 Eu S4 27.41(12) 4_645 4_645 ?
O16 Eu S4 27.85(12) 4_645 4_645 ?
O8 Na1 O28 82.8(3) . . ?
O8 Na1 O23 105.1(3) . 4_655 ?
O28 Na1 O23 135.8(3) . 4_655 ?
O8 Na1 O18 72.8(2) . . ?
O28 Na1 O18 142.1(3) . . ?
O23 Na1 O18 79.6(2) 4_655 . ?
O8 Na1 O7 134.0(2) . . ?
O28 Na1 O7 90.4(3) . . ?
O23 Na1 O7 110.9(3) 4_655 . ?
O18 Na1 O7 86.3(2) . . ?
O8 Na1 O25 143.5(3) . 8_455 ?
O28 Na1 O25 81.0(3) . 8_455 ?
O23 Na1 O25 66.8(3) 4_655 8_455 ?
O18 Na1 O25 134.7(3) . 8_455 ?
O7 Na1 O25 78.7(2) . 8_455 ?
O26 Na2 O15 97.9(3) . . ?
O26 Na2 O27 110.1(4) . 2_756 ?
O15 Na2 O27 129.1(4) . 2_756 ?
O26 Na2 O27 76.6(4) . . ?
O15 Na2 O27 73.5(3) . . ?
O27 Na2 O27 72.9(4) 2_756 . ?
O26 Na2 O25 145.1(3) . . ?
O15 Na2 O25 91.5(2) . . ?
O27 Na2 O25 88.9(4) 2_756 . ?
O27 Na2 O25 138.1(4) . . ?
O26 Na2 O24 77.7(3) . . ?
O15 Na2 O24 81.1(2) . . ?
O27 Na2 O24 144.9(3) 2_756 . ?
O27 Na2 O24 140.6(4) . . ?
O25 Na2 O24 70.6(3) . . ?
O6 S1 O5 112.5(4) . . ?
O6 S1 O7 113.6(4) . . ?
O5 S1 O7 110.0(4) . . ?
O6 S1 C3 107.0(3) . . ?
O5 S1 C3 107.1(4) . . ?
O7 S1 C3 106.2(3) . . ?
O8 S2 O10 112.1(4) . . ?
O8 S2 O9 112.3(5) . . ?
O10 S2 O9 111.4(4) . . ?
O8 S2 C10 107.5(4) . . ?
O10 S2 C10 106.2(4) . . ?
O9 S2 C10 106.9(4) . . ?
O13 S3 O11 114.7(4) . . ?
O13 S3 O12 110.4(3) . . ?
O11 S3 O12 110.9(3) . . ?
O13 S3 C17 108.5(4) . . ?
O11 S3 C17 107.6(4) . . ?
O12 S3 C17 104.1(3) . . ?
O15 S4 O16 114.6(4) . . ?
O15 S4 O14 112.9(4) . . ?
O16 S4 O14 105.9(3) . . ?
O15 S4 C24 108.1(3) . . ?
O16 S4 C24 109.0(3) . . ?
O14 S4 C24 106.0(3) . . ?
O15 S4 Eu 131.6(2) . 4_655 ?
O16 S4 Eu 56.4(2) . 4_655 ?
O14 S4 Eu 49.5(2) . 4_655 ?
C24 S4 Eu 119.9(3) . 4_655 ?
C2 C1 C6 117.5(7) . . ?
C2 C1 C28 120.6(6) . . ?
C6 C1 C28 122.0(6) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 S1 120.2(5) . . ?
C4 C3 S1 119.5(6) . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 C7 120.7(6) . . ?
C6 C5 C7 120.8(6) . . ?
O1 C6 C5 115.7(6) . . ?
O1 C6 C1 122.1(6) . . ?
C5 C6 C1 122.2(7) . . ?
C5 C7 C8 110.6(6) . . ?
C5 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C13 C8 C9 118.8(7) . . ?
C13 C8 C7 122.7(7) . . ?
C9 C8 C7 118.5(6) . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 S2 120.9(6) . . ?
C9 C10 S2 120.1(6) . . ?
C10 C11 C12 121.8(7) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.8(7) . . ?
C11 C12 C14 119.9(7) . . ?
C13 C12 C14 122.1(7) . . ?
O2 C13 C8 121.4(7) . . ?
O2 C13 C12 116.7(7) . . ?
C8 C13 C12 121.8(7) . . ?
C12 C14 C15 111.6(6) . . ?
C12 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C12 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 119.4(7) . . ?
C16 C15 C14 121.1(7) . . ?
C20 C15 C14 119.4(7) . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 S3 123.0(6) . . ?
C16 C17 S3 116.9(5) . . ?
C17 C18 C19 120.7(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 118.2(6) . . ?
C18 C19 C21 121.4(6) . . ?
C20 C19 C21 120.4(6) . . ?
O3 C20 C15 116.8(7) . . ?
O3 C20 C19 122.3(6) . . ?
C15 C20 C19 120.9(7) . . ?
C19 C21 C22 111.8(5) . . ?
C19 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C19 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C27 119.7(6) . . ?
C23 C22 C21 119.0(7) . . ?
C27 C22 C21 121.3(6) . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 S4 118.9(5) . . ?
C23 C24 S4 120.6(6) . . ?
C24 C25 C26 121.3(7) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.2(7) . . ?
C25 C26 C28 119.8(6) . . ?
C27 C26 C28 121.9(6) . . ?
O4 C27 C22 121.5(6) . . ?
O4 C27 C26 118.2(6) . . ?
C22 C27 C26 120.2(6) . . ?
C1 C28 C26 114.7(6) . . ?
C1 C28 H28A 108.6 . . ?
C26 C28 H28A 108.6 . . ?
C1 C28 H28B 108.6 . . ?
C26 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 N1 122.1(10) . . ?
C30 C29 H29 119.0 . . ?
N1 C29 H29 119.0 . . ?
C29 C30 N2 120.8(9) . . ?
C29 C30 H30 119.6 . . ?
N2 C30 H30 119.6 . . ?
C32 C31 N1 121.3(10) . . ?
C32 C31 H31 119.4 . . ?
N1 C31 H31 119.4 . . ?
C31 C32 N2 121.8(11) . . ?
C31 C32 H32 119.1 . . ?
N2 C32 H32 119.1 . . ?
O17 N1 C29 121.3(12) . . ?
O17 N1 C31 123.2(11) . . ?
C29 N1 C31 115.4(10) . . ?
O18 N2 C32 122.1(10) . . ?
O18 N2 C30 119.4(9) . . ?
C32 N2 C30 118.5(10) . . ?
C6 O1 H1 109.5 . . ?
C13 O2 H2A 109.5 . . ?
C20 O3 H3 109.5 . . ?
C27 O4 Eu 139.4(4) . . ?
S1 O7 Na1 123.6(3) . . ?
S2 O8 Na1 165.1(4) . . ?
S3 O12 Eu 146.6(3) . 7_646 ?
S4 O14 Eu 103.1(3) . 4_655 ?
S4 O15 Na2 151.9(4) . . ?
S4 O16 Eu 95.8(3) . 4_655 ?
N2 O18 Na1 121.9(6) . . ?
Na2 O25 Na1 107.2(4) . 8_556 ?
Na2 O27 Na2 103.6(4) 2_756 . ?
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
Eu O4 2.286(5) . ?
Eu O12 2.332(5) 7_646 ?
Eu O21 2.403(5) . ?
Eu O20 2.408(5) . ?
Eu O19 2.424(5) . ?
Eu O22 2.430(5) . ?
Eu O14 2.451(5) 4_645 ?
Eu O16 2.628(6) 4_645 ?
Eu S4 3.1398(18) 4_645 ?
Na1 O8 2.812(7) . ?
Na1 O28 2.856(11) . ?
Na1 O23 2.863(9) 4_655 ?
Na1 O18 2.937(10) . ?
Na1 O7 2.948(7) . ?
Na1 O25 2.956(10) 8_455 ?
Na2 O26 2.757(10) . ?
Na2 O15 2.808(7) . ?
Na2 O27 2.812(13) 2_756 ?
Na2 O27 2.822(13) . ?
Na2 O25 2.825(11) . ?
Na2 O24 2.920(9) . ?
S1 O6 1.424(6) . ?
S1 O5 1.455(6) . ?
S1 O7 1.472(6) . ?
S1 C3 1.771(7) . ?
S2 O8 1.442(7) . ?
S2 O10 1.448(7) . ?
S2 O9 1.459(6) . ?
S2 C10 1.762(8) . ?
S3 O13 1.424(6) . ?
S3 O11 1.444(6) . ?
S3 O12 1.471(5) . ?
S3 C17 1.750(8) . ?
S4 O15 1.434(6) . ?
S4 O16 1.474(5) . ?
S4 O14 1.484(5) . ?
S4 C24 1.746(7) . ?
S4 Eu 3.1398(18) 4_655 ?
C1 C2 1.372(10) . ?
C1 C6 1.401(10) . ?
C1 C28 1.509(10) . ?
C2 C3 1.372(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(10) . ?
C4 C5 1.366(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(10) . ?
C5 C7 1.512(10) . ?
C6 O1 1.382(8) . ?
C7 C8 1.525(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.387(10) . ?
C8 C9 1.399(10) . ?
C9 C10 1.393(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(11) . ?
C11 C12 1.392(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(10) . ?
C12 C14 1.504(10) . ?
C13 O2 1.356(8) . ?
C14 C15 1.517(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.373(10) . ?
C15 C20 1.394(10) . ?
C16 C17 1.403(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(10) . ?
C18 C19 1.405(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.411(10) . ?
C19 C21 1.510(9) . ?
C20 O3 1.355(9) . ?
C21 C22 1.528(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.397(10) . ?
C22 C27 1.400(10) . ?
C23 C24 1.389(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(10) . ?
C25 C26 1.395(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.429(9) . ?
C26 C28 1.517(10) . ?
C27 O4 1.346(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.335(13) . ?
C29 N1 1.339(13) . ?
C29 H29 0.9300 . ?
C30 N2 1.336(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.298(17) . ?
C31 N1 1.406(17) . ?
C31 H31 0.9300 . ?
C32 N2 1.332(14) . ?
C32 H32 0.9300 . ?
N1 O17 1.300(12) . ?
N2 O18 1.315(11) . ?
O1 H1 0.8200 . ?
O2 H2A 0.8200 . ?
O3 H3 0.8200 . ?
O12 Eu 2.332(5) 7_646 ?
O14 Eu 2.451(5) 4_655 ?
O16 Eu 2.628(6) 4_655 ?
O23 Na1 2.863(9) 4_645 ?
O25 Na1 2.956(10) 8_556 ?
O27 Na2 2.812(13) 2_756 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(11) . . . . ?
C28 C1 C2 C3 -179.4(7) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C1 C2 C3 S1 -178.0(6) . . . . ?
O6 S1 C3 C2 -33.4(8) . . . . ?
O5 S1 C3 C2 87.4(7) . . . . ?
O7 S1 C3 C2 -155.1(6) . . . . ?
O6 S1 C3 C4 149.0(7) . . . . ?
O5 S1 C3 C4 -90.1(7) . . . . ?
O7 S1 C3 C4 27.4(7) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
S1 C3 C4 C5 178.2(6) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 C7 173.8(7) . . . . ?
C4 C5 C6 O1 -179.7(6) . . . . ?
C7 C5 C6 O1 6.1(10) . . . . ?
C4 C5 C6 C1 0.1(11) . . . . ?
C7 C5 C6 C1 -174.1(7) . . . . ?
C2 C1 C6 O1 179.8(6) . . . . ?
C28 C1 C6 O1 -0.7(11) . . . . ?
C2 C1 C6 C5 0.1(11) . . . . ?
C28 C1 C6 C5 179.6(7) . . . . ?
C4 C5 C7 C8 -104.1(8) . . . . ?
C6 C5 C7 C8 69.9(9) . . . . ?
C5 C7 C8 C13 -108.2(7) . . . . ?
C5 C7 C8 C9 71.1(8) . . . . ?
C13 C8 C9 C10 1.9(10) . . . . ?
C7 C8 C9 C10 -177.5(6) . . . . ?
C8 C9 C10 C11 1.0(11) . . . . ?
C8 C9 C10 S2 -177.5(5) . . . . ?
O8 S2 C10 C11 158.9(7) . . . . ?
O10 S2 C10 C11 38.8(7) . . . . ?
O9 S2 C10 C11 -80.2(7) . . . . ?
O8 S2 C10 C9 -22.5(7) . . . . ?
O10 S2 C10 C9 -142.7(6) . . . . ?
O9 S2 C10 C9 98.3(7) . . . . ?
C9 C10 C11 C12 -2.7(11) . . . . ?
S2 C10 C11 C12 175.9(6) . . . . ?
C10 C11 C12 C13 1.3(11) . . . . ?
C10 C11 C12 C14 177.3(7) . . . . ?
C9 C8 C13 O2 175.0(6) . . . . ?
C7 C8 C13 O2 -5.7(10) . . . . ?
C9 C8 C13 C12 -3.4(10) . . . . ?
C7 C8 C13 C12 175.9(6) . . . . ?
C11 C12 C13 O2 -176.6(6) . . . . ?
C14 C12 C13 O2 7.4(10) . . . . ?
C11 C12 C13 C8 1.8(10) . . . . ?
C14 C12 C13 C8 -174.1(6) . . . . ?
C11 C12 C14 C15 -67.8(9) . . . . ?
C13 C12 C14 C15 108.1(8) . . . . ?
C12 C14 C15 C16 102.5(8) . . . . ?
C12 C14 C15 C20 -75.4(9) . . . . ?
C20 C15 C16 C17 0.2(11) . . . . ?
C14 C15 C16 C17 -177.7(7) . . . . ?
C15 C16 C17 C18 -0.3(11) . . . . ?
C15 C16 C17 S3 -178.4(6) . . . . ?
O13 S3 C17 C18 119.5(6) . . . . ?
O11 S3 C17 C18 -5.1(7) . . . . ?
O12 S3 C17 C18 -122.9(6) . . . . ?
O13 S3 C17 C16 -62.4(6) . . . . ?
O11 S3 C17 C16 172.9(6) . . . . ?
O12 S3 C17 C16 55.2(6) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
S3 C17 C18 C19 179.3(5) . . . . ?
C17 C18 C19 C20 -2.3(10) . . . . ?
C17 C18 C19 C21 177.4(6) . . . . ?
C16 C15 C20 O3 179.3(7) . . . . ?
C14 C15 C20 O3 -2.7(10) . . . . ?
C16 C15 C20 C19 -1.2(11) . . . . ?
C14 C15 C20 C19 176.7(6) . . . . ?
C18 C19 C20 O3 -178.3(6) . . . . ?
C21 C19 C20 O3 1.9(10) . . . . ?
C18 C19 C20 C15 2.2(10) . . . . ?
C21 C19 C20 C15 -177.5(6) . . . . ?
C18 C19 C21 C22 -103.3(8) . . . . ?
C20 C19 C21 C22 76.4(8) . . . . ?
C19 C21 C22 C23 77.6(8) . . . . ?
C19 C21 C22 C27 -100.9(8) . . . . ?
C27 C22 C23 C24 2.0(10) . . . . ?
C21 C22 C23 C24 -176.6(6) . . . . ?
C22 C23 C24 C25 -0.5(11) . . . . ?
C22 C23 C24 S4 173.8(5) . . . . ?
O15 S4 C24 C25 178.2(6) . . . . ?
O16 S4 C24 C25 -56.7(7) . . . . ?
O14 S4 C24 C25 56.8(6) . . . . ?
Eu S4 C24 C25 4.8(7) 4_655 . . . ?
O15 S4 C24 C23 3.8(7) . . . . ?
O16 S4 C24 C23 128.9(6) . . . . ?
O14 S4 C24 C23 -117.5(6) . . . . ?
Eu S4 C24 C23 -169.6(5) 4_655 . . . ?
C23 C24 C25 C26 -1.0(11) . . . . ?
S4 C24 C25 C26 -175.4(5) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C24 C25 C26 C28 178.2(6) . . . . ?
C23 C22 C27 O4 -178.8(6) . . . . ?
C21 C22 C27 O4 -0.2(10) . . . . ?
C23 C22 C27 C26 -2.0(10) . . . . ?
C21 C22 C27 C26 176.6(6) . . . . ?
C25 C26 C27 O4 177.4(6) . . . . ?
C28 C26 C27 O4 0.3(10) . . . . ?
C25 C26 C27 C22 0.5(10) . . . . ?
C28 C26 C27 C22 -176.6(6) . . . . ?
C2 C1 C28 C26 105.2(8) . . . . ?
C6 C1 C28 C26 -74.3(9) . . . . ?
C25 C26 C28 C1 -78.3(8) . . . . ?
C27 C26 C28 C1 98.8(8) . . . . ?
N1 C29 C30 N2 -2.8(13) . . . . ?
N1 C31 C32 N2 -1.7(18) . . . . ?
C30 C29 N1 O17 -177.3(9) . . . . ?
C30 C29 N1 C31 -0.3(13) . . . . ?
C32 C31 N1 O17 179.4(10) . . . . ?
C32 C31 N1 C29 2.5(15) . . . . ?
C31 C32 N2 O18 178.9(10) . . . . ?
C31 C32 N2 C30 -1.4(15) . . . . ?
C29 C30 N2 O18 -176.7(8) . . . . ?
C29 C30 N2 C32 3.6(13) . . . . ?
C22 C27 O4 Eu -93.1(8) . . . . ?
C26 C27 O4 Eu 90.1(8) . . . . ?
O12 Eu O4 C27 105.6(7) 7_646 . . . ?
O21 Eu O4 C27 -113.9(7) . . . . ?
O20 Eu O4 C27 -43.1(6) . . . . ?
O19 Eu O4 C27 178.4(7) . . . . ?
O22 Eu O4 C27 29.5(7) . . . . ?
O14 Eu O4 C27 -21.4(9) 4_645 . . . ?
O16 Eu O4 C27 153.3(6) 4_645 . . . ?
S4 Eu O4 C27 72(6) 4_645 . . . ?
O6 S1 O7 Na1 -53.2(5) . . . . ?
O5 S1 O7 Na1 179.7(3) . . . . ?
C3 S1 O7 Na1 64.1(4) . . . . ?
O8 Na1 O7 S1 -81.6(5) . . . . ?
O28 Na1 O7 S1 -162.0(4) . . . . ?
O23 Na1 O7 S1 57.6(4) 4_655 . . . ?
O18 Na1 O7 S1 -19.8(4) . . . . ?
O25 Na1 O7 S1 117.2(4) 8_455 . . . ?
O10 S2 O8 Na1 105(2) . . . . ?
O9 S2 O8 Na1 -128.9(19) . . . . ?
C10 S2 O8 Na1 -11(2) . . . . ?
O28 Na1 O8 S2 110(2) . . . . ?
O23 Na1 O8 S2 -114(2) 4_655 . . . ?
O18 Na1 O8 S2 -40(2) . . . . ?
O7 Na1 O8 S2 27(2) . . . . ?
O25 Na1 O8 S2 174.5(18) 8_455 . . . ?
O13 S3 O12 Eu -88.1(6) . . . 7_646 ?
O11 S3 O12 Eu 40.1(7) . . . 7_646 ?
C17 S3 O12 Eu 155.6(6) . . . 7_646 ?
O15 S4 O14 Eu 125.9(3) . . . 4_655 ?
O16 S4 O14 Eu -0.2(4) . . . 4_655 ?
C24 S4 O14 Eu -115.9(3) . . . 4_655 ?
O16 S4 O15 Na2 -54.9(8) . . . . ?
O14 S4 O15 Na2 -176.2(6) . . . . ?
C24 S4 O15 Na2 66.9(8) . . . . ?
Eu S4 O15 Na2 -120.8(6) 4_655 . . . ?
O26 Na2 O15 S4 -70.0(8) . . . . ?
O27 Na2 O15 S4 166.1(7) 2_756 . . . ?
O27 Na2 O15 S4 -143.4(9) . . . . ?
O25 Na2 O15 S4 76.3(8) . . . . ?
O24 Na2 O15 S4 6.2(8) . . . . ?
O15 S4 O16 Eu -124.9(3) . . . 4_655 ?
O14 S4 O16 Eu 0.1(3) . . . 4_655 ?
C24 S4 O16 Eu 113.8(3) . . . 4_655 ?
C32 N2 O18 Na1 128.8(8) . . . . ?
C30 N2 O18 Na1 -50.8(9) . . . . ?
O8 Na1 O18 N2 -31.6(7) . . . . ?
O28 Na1 O18 N2 -84.0(9) . . . . ?
O23 Na1 O18 N2 77.9(7) 4_655 . . . ?
O7 Na1 O18 N2 -170.0(7) . . . . ?
O25 Na1 O18 N2 119.8(7) 8_455 . . . ?
O26 Na2 O25 Na1 178.6(4) . . . 8_556 ?
O15 Na2 O25 Na1 72.6(3) . . . 8_556 ?
O27 Na2 O25 Na1 -56.5(4) 2_756 . . 8_556 ?
O27 Na2 O25 Na1 6.0(6) . . . 8_556 ?
O24 Na2 O25 Na1 152.6(4) . . . 8_556 ?
O26 Na2 O27 Na2 96.0(5) . . . 2_756 ?
O15 Na2 O27 Na2 -161.4(6) . . . 2_756 ?
O27 Na2 O27 Na2 -20.2(8) 2_756 . . 2_756 ?
O25 Na2 O27 Na2 -88.3(7) . . . 2_756 ?
O24 Na2 O27 Na2 146.7(3) . . . 2_756 ?
