#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207871.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_7207871
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl--lanthanide heterometallic assemblies with 1,2-ethanedisulfonate
 and cucurbit[6]uril ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3363
_journal_paper_doi               10.1039/c2ce25091h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C42 H86 Er1.5 N26.5 O66.5 S6 U4'
_chemical_formula_weight         3421.74
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 93.8691(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0881(9)
_cell_length_b                   14.1832(3)
_cell_length_c                   20.8347(5)
_cell_measurement_reflns_used    183651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.04
_cell_volume                     9165.7(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (513 frames)'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            183651
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6486
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.737
_refine_diff_density_min         -4.456
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         14484
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0373
_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)+(0.0417P)²+41.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                11056
_reflns_number_total             14484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25091h.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C42 H86 Er1.50 N26.50 O66.50 S6 U4'
_cod_database_code               7207871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
U1 U 0.156473(7) 0.5000 0.245690(10) 0.02091(6) Uani 1 2 d S
U2 U 0.126088(8) 0.5000 0.067480(11) 0.02848(7) Uani 1 2 d S
U3 U 0.256466(8) 0.0000 0.156145(10) 0.02209(6) Uani 1 2 d S
U4 U 0.284640(8) 0.0000 0.334814(10) 0.02084(6) Uani 1 2 d S
Er1 Er 0.090090(10) 0.0000 0.546588(13) 0.02868(8) Uani 1 2 d S
Er2 Er 0.01423(2) 0.0000 0.97679(3) 0.0648(3) Uani 0.50 2 d SP
S1 S 0.18751(4) 0.26916(9) 0.31533(5) 0.0240(2) Uani 1 1 d .
S2 S 0.17053(4) 0.17083(10) 0.50931(5) 0.0289(3) Uani 1 1 d .
S3 S 0.22485(4) 0.23791(9) 0.09507(5) 0.0286(3) Uani 1 1 d .
O1 O 0.09948(14) 0.5000 0.2485(2) 0.0220(9) Uani 1 2 d S
O2 O 0.21352(15) 0.5000 0.2455(2) 0.0295(11) Uani 1 2 d S
O3 O 0.07492(16) 0.5000 0.0992(2) 0.0336(12) Uani 1 2 d S
O4 O 0.17810(18) 0.5000 0.0367(2) 0.0447(15) Uani 1 2 d S
O5 O 0.31354(15) 0.0000 0.1537(2) 0.0300(11) Uani 1 2 d S
O6 O 0.19966(15) 0.0000 0.1580(2) 0.0255(10) Uani 1 2 d S
O7 O 0.33770(15) 0.0000 0.3082(2) 0.0266(10) Uani 1 2 d S
O8 O 0.23240(15) 0.0000 0.3640(2) 0.0262(10) Uani 1 2 d S
O9 O 0.15861(11) 0.3372(3) 0.28031(15) 0.0279(7) Uani 1 1 d .
O10 O 0.18710(11) 0.1790(3) 0.28260(15) 0.0303(8) Uani 1 1 d .
O11 O 0.23069(11) 0.3061(3) 0.33062(16) 0.0304(8) Uani 1 1 d .
O12 O 0.13511(12) 0.1030(3) 0.49481(15) 0.0341(8) Uani 1 1 d .
O13 O 0.20551(12) 0.1329(3) 0.55121(16) 0.0402(10) Uani 1 1 d .
O14 O 0.15484(12) 0.2612(3) 0.53196(16) 0.0331(8) Uani 1 1 d .
O15 O 0.25439(12) 0.1623(3) 0.11790(16) 0.0358(9) Uani 1 1 d .
O16 O 0.22801(14) 0.3159(4) 0.1393(2) 0.0619(15) Uani 1 1 d .
O17 O 0.18159(14) 0.2062(3) 0.0799(2) 0.0515(12) Uani 1 1 d .
O18 O 0.14964(11) 0.4064(3) 0.15323(14) 0.0295(8) Uani 1 1 d .
H18 H 0.1713 0.3788 0.1455 0.035 Uiso 1 1 d R
O19 O 0.16074(16) 0.5000 0.3624(2) 0.0287(11) Uani 1 2 d S
H19A H 0.1852 0.5000 0.3898 0.034 Uiso 1 2 d SR
H19B H 0.1407 0.5000 0.3854 0.034 Uiso 1 2 d SR
O20 O 0.11732(13) 0.3322(3) 0.03341(17) 0.0412(10) Uani 1 1 d .
H20A H 0.1325 0.2810 0.0443 0.049 Uiso 1 1 d R
H20B H 0.0993 0.3075 0.0005 0.049 Uiso 1 1 d R
O21 O 0.0959(2) 0.5000 -0.0424(3) 0.0579(19) Uani 1 2 d S
O22 O 0.0438(2) 0.5000 -0.1162(3) 0.0559(19) Uani 1 2 d S
O23 O 0.0380(3) 0.4302(8) -0.0246(4) 0.058(3) Uani 0.50 1 d P
O24 O 0.26288(10) 0.0947(2) 0.24808(14) 0.0243(7) Uani 1 1 d .
H24 H 0.2376 0.1142 0.2545 0.029 Uiso 1 1 d R
O25 O 0.25182(18) 0.0000 0.0401(2) 0.0439(15) Uani 1 2 d S
H25A H 0.2696 0.0000 0.0024 0.053 Uiso 1 2 d SR
H25B H 0.2269 0.0000 0.0181 0.053 Uiso 1 2 d SR
O26 O 0.29248(11) 0.1670(3) 0.36972(15) 0.0285(7) Uani 1 1 d .
H26A H 0.2725 0.2187 0.3581 0.034 Uiso 1 1 d R
H26B H 0.3120 0.2023 0.4013 0.034 Uiso 1 1 d R
O27 O 0.31740(17) 0.0000 0.4425(2) 0.0332(12) Uani 1 2 d S
H27A H 0.3112 0.0000 0.4863 0.040 Uiso 1 2 d SR
H27B H 0.3476 0.0000 0.4507 0.040 Uiso 1 2 d SR
O28 O 0.11822(12) 0.1031(3) 0.62498(15) 0.0416(10) Uani 1 1 d .
O29 O 0.15116(14) 0.1309(4) 0.90737(18) 0.0645(16) Uani 1 1 d .
O30 O 0.01966(14) 0.2281(3) 0.63880(19) 0.0447(10) Uani 1 1 d .
O31 O 0.06439(15) 0.2582(5) 0.9303(2) 0.0666(16) Uani 1 1 d .
O32 O -0.07385(14) 0.1239(3) 0.65647(17) 0.0453(11) Uani 1 1 d .
O33 O -0.02880(16) 0.1164(5) 0.9407(2) 0.0826(19) Uani 1 1 d U
O34 O 0.06200(16) 0.0000 0.4387(2) 0.0284(11) Uani 1 2 d S
H34 H 0.0475 0.0489 0.4258 0.034 Uiso 1 1 d R
O35 O 0.0384(2) 0.0000 0.6284(3) 0.062(2) Uani 1 2 d S
O36 O 0.04359(13) 0.1297(3) 0.53206(18) 0.0443(10) Uani 1 1 d .
H36A H 0.0499 0.1700 0.5611 0.053 Uiso 1 1 d R
H36B H 0.0513 0.1584 0.4956 0.053 Uiso 1 1 d R
O37 O 0.0101(4) 0.0000 0.8583(5) 0.058(4) Uani 0.50 2 d SP
O38 O 0.0753(5) 0.0000 0.8278(8) 0.093(6) Uani 0.50 2 d SP
O39 O 0.0256(6) 0.0463(13) 0.7570(7) 0.054(5) Uani 0.25 1 d PU
O40 O 0.0679(4) 0.0881(8) 0.9523(4) 0.067(3) Uani 0.50 1 d PU
O41 O 0.4444(2) 0.0000 0.3470(4) 0.075(2) Uani 1 2 d S
O42 O 0.5120(2) 0.0000 0.3344(3) 0.068(2) Uani 1 2 d S
O43 O 0.4874(4) 0.0556(11) 0.4207(5) 0.091(4) Uani 0.50 1 d P
O44 O 0.22905(17) 0.5000 0.4512(2) 0.0372(13) Uani 1 2 d S
H44 H 0.2460 0.4541 0.4571 0.045 Uiso 1 1 d R
O45 O 0.1018(3) 0.4480(8) 0.5359(4) 0.065(3) Uani 0.50 1 d P
O46 O 0.0874(3) 0.4645(7) 0.4149(4) 0.059(3) Uani 0.50 1 d P
O47 O 0.17211(19) 0.0000 0.0030(3) 0.0469(16) Uani 1 2 d S
O48 O 0.0606(3) 0.2889(7) 0.4609(4) 0.062(3) Uani 0.50 1 d P
N1 N 0.0577(3) 0.5000 -0.0610(4) 0.073(3) Uani 1 2 d S
N2 N 0.17668(14) 0.0848(5) 0.69764(19) 0.0496(15) Uani 1 1 d .
N3 N 0.13550(16) 0.2121(4) 0.7041(2) 0.0449(14) Uani 1 1 d .
N4 N 0.15209(16) 0.2277(5) 0.8192(2) 0.0520(15) Uani 1 1 d .
N5 N 0.18297(14) 0.0850(5) 0.81526(19) 0.0461(14) Uani 1 1 d .
N6 N 0.06798(19) 0.2904(4) 0.7175(2) 0.0465(13) Uani 1 1 d .
N7 N -0.00164(19) 0.3006(4) 0.7305(2) 0.0522(15) Uani 1 1 d .
N8 N 0.01617(18) 0.2996(4) 0.8464(2) 0.0522(15) Uani 1 1 d .
N9 N 0.08562(19) 0.3109(4) 0.8325(2) 0.0469(13) Uani 1 1 d .
N10 N -0.06958(18) 0.2222(5) 0.7442(2) 0.0533(16) Uani 1 1 d .
N11 N -0.10197(15) 0.0852(5) 0.7525(2) 0.0561(17) Uani 1 1 d .
N12 N -0.08726(16) 0.0855(5) 0.8695(2) 0.069(2) Uani 1 1 d D
N13 N -0.05035(17) 0.2156(6) 0.8600(3) 0.073(2) Uani 1 1 d .
N14 N 0.0372(5) 0.0000 0.8135(6) 0.062(5) Uani 0.50 2 d SP
N15 N 0.4814(3) 0.0000 0.3663(4) 0.083(4) Uani 1 2 d S
C1 C 0.16325(15) 0.2520(4) 0.3898(2) 0.0266(10) Uani 1 1 d .
H1A H 0.1581 0.3126 0.4095 0.032 Uiso 1 1 calc R
H1B H 0.1358 0.2203 0.3821 0.032 Uiso 1 1 calc R
C2 C 0.19323(15) 0.1925(4) 0.4351(2) 0.0284(11) Uani 1 1 d .
H2A H 0.2205 0.2251 0.4430 0.034 Uiso 1 1 calc R
H2B H 0.1989 0.1328 0.4145 0.034 Uiso 1 1 calc R
C3 C 0.2479(3) 0.2830(5) 0.0259(3) 0.0560(19) Uani 1 1 d .
H3A H 0.2305 0.3356 0.0096 0.067 Uiso 1 1 calc R
H3B H 0.2764 0.3073 0.0388 0.067 Uiso 1 1 calc R
C4 C 0.14142(17) 0.1306(5) 0.6713(2) 0.0406(15) Uani 1 1 d .
C5 C 0.19434(18) 0.1314(6) 0.7562(2) 0.052(2) Uani 1 1 d .
H5 H 0.2255 0.1419 0.7556 0.063 Uiso 1 1 calc R
C6 C 0.1689(2) 0.2252(6) 0.7569(3) 0.054(2) Uani 1 1 d .
H6 H 0.1874 0.2797 0.7496 0.064 Uiso 1 1 calc R
C7 C 0.16099(18) 0.1465(6) 0.8518(3) 0.053(2) Uani 1 1 d .
C8 C 0.1061(2) 0.2846(5) 0.6808(3) 0.0526(18) Uani 1 1 d .
H8A H 0.0972 0.2722 0.6361 0.063 Uiso 1 1 calc R
H8B H 0.1208 0.3449 0.6829 0.063 Uiso 1 1 calc R
C9 C 0.1316(2) 0.3077(6) 0.8471(3) 0.0577(19) Uani 1 1 d .
H9A H 0.1443 0.3650 0.8314 0.069 Uiso 1 1 calc R
H9B H 0.1374 0.3060 0.8934 0.069 Uiso 1 1 calc R
C10 C 0.0278(2) 0.2679(4) 0.6907(3) 0.0407(14) Uani 1 1 d .
C11 C 0.0660(3) 0.3497(4) 0.7739(3) 0.057(2) Uani 1 1 d .
H11 H 0.0765 0.4135 0.7660 0.069 Uiso 1 1 calc R
C12 C 0.0176(3) 0.3497(4) 0.7856(3) 0.057(2) Uani 1 1 d .
H12 H 0.0063 0.4139 0.7885 0.068 Uiso 1 1 calc R
C13 C 0.0567(2) 0.2870(5) 0.8748(3) 0.0465(16) Uani 1 1 d .
C14 C -0.0482(2) 0.2971(6) 0.7149(3) 0.062(2) Uani 1 1 d .
H14A H -0.0607 0.3562 0.7279 0.075 Uiso 1 1 calc R
H14B H -0.0534 0.2917 0.6686 0.075 Uiso 1 1 calc R
C15 C -0.0223(2) 0.2944(7) 0.8815(3) 0.083(3) Uani 1 1 d .
H15A H -0.0382 0.3530 0.8758 0.099 Uiso 1 1 calc R
H15B H -0.0141 0.2872 0.9269 0.099 Uiso 1 1 calc R
C16 C -0.08067(18) 0.1402(6) 0.7128(3) 0.0474(17) Uani 1 1 d .
C17 C -0.0845(2) 0.2248(7) 0.8089(3) 0.071(3) Uani 1 1 d .
H17 H -0.1030 0.2795 0.8154 0.085 Uiso 1 1 calc R
C18 C -0.1090(2) 0.1320(7) 0.8133(3) 0.071(3) Uani 1 1 d .
H18A H -0.1397 0.1422 0.8187 0.086 Uiso 1 1 calc R
C19 C -0.0530(2) 0.1377(9) 0.8933(3) 0.078(3) Uani 1 1 d .
C20 C -0.1243(3) 0.0000 0.7310(4) 0.057(3) Uani 1 2 d S
H20C H -0.1529 0.0000 0.7470 0.069 Uiso 1 2 calc SR
H20D H -0.1277 0.0000 0.6844 0.069 Uiso 1 2 calc SR
C21 C -0.1021(4) 0.0000 0.8982(4) 0.072(3) Uani 1 2 d SDU
H21A H -0.0925 0.0000 0.9435 0.086 Uiso 1 2 calc SR
H21B H -0.1333 0.0000 0.8952 0.086 Uiso 1 2 calc SR
C22 C 0.1938(2) 0.0000 0.6718(3) 0.049(3) Uani 1 2 d S
H22A H 0.2248 0.0000 0.6803 0.059 Uiso 1 2 calc SR
H22B H 0.1878 0.0000 0.6256 0.059 Uiso 1 2 calc SR
C23 C 0.2031(2) 0.0000 0.8397(3) 0.052(3) Uani 1 2 d S
H23A H 0.2027 0.0000 0.8862 0.062 Uiso 1 2 calc SR
H23B H 0.2330 0.0000 0.8291 0.062 Uiso 1 2 calc SR
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'
Er Er -0.2586 4.9576 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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 U1 O1 178.2(2) . .
O2 U1 O18 91.94(15) . .
O1 U1 O18 89.54(14) . .
O2 U1 O18 91.94(15) . 6_565
O1 U1 O18 89.54(14) . 6_565
O18 U1 O18 69.19(18) . 6_565
O2 U1 O9 89.61(9) . 6_565
O1 U1 O9 89.85(9) . 6_565
O18 U1 O9 141.91(12) . 6_565
O18 U1 O9 72.72(12) 6_565 6_565
O2 U1 O9 89.61(9) . .
O1 U1 O9 89.85(9) . .
O18 U1 O9 72.72(12) . .
O18 U1 O9 141.91(12) 6_565 .
O9 U1 O9 145.36(15) 6_565 .
O2 U1 O19 90.85(19) . .
O1 U1 O19 87.35(18) . .
O18 U1 O19 145.27(9) . .
O18 U1 O19 145.27(9) 6_565 .
O9 U1 O19 72.70(8) 6_565 .
O9 U1 O19 72.70(8) . .
O3 U2 O4 179.1(2) . .
O3 U2 O18 87.52(16) . 6_565
O4 U2 O18 91.74(16) . 6_565
O3 U2 O18 87.52(16) . .
O4 U2 O18 91.74(16) . .
O18 U2 O18 70.30(18) 6_565 .
O3 U2 O21 93.0(2) . .
O4 U2 O21 87.9(2) . .
O18 U2 O21 144.85(9) 6_565 .
O18 U2 O21 144.85(9) . .
O3 U2 O20 91.30(11) . .
O4 U2 O20 88.97(11) . .
O18 U2 O20 142.49(12) 6_565 .
O18 U2 O20 72.19(12) . .
O21 U2 O20 72.66(8) . .
O3 U2 O20 91.30(11) . 6_565
O4 U2 O20 88.97(11) . 6_565
O18 U2 O20 72.19(12) 6_565 6_565
O18 U2 O20 142.49(12) . 6_565
O21 U2 O20 72.66(8) . 6_565
O20 U2 O20 145.31(16) . 6_565
O6 U3 O5 179.7(2) . .
O6 U3 O24 90.67(14) . .
O5 U3 O24 89.60(15) . .
O6 U3 O24 90.67(14) . 6
O5 U3 O24 89.60(15) . 6
O24 U3 O24 70.17(16) . 6
O6 U3 O25 91.7(2) . .
O5 U3 O25 87.9(2) . .
O24 U3 O25 144.84(8) . .
O24 U3 O25 144.84(8) 6 .
O6 U3 O15 90.17(10) . 6
O5 U3 O15 89.73(10) . 6
O24 U3 O15 144.13(12) . 6
O24 U3 O15 73.96(12) 6 6
O25 U3 O15 70.95(9) . 6
O6 U3 O15 90.17(10) . .
O5 U3 O15 89.73(10) . .
O24 U3 O15 73.96(12) . .
O24 U3 O15 144.13(12) 6 .
O25 U3 O15 70.95(9) . .
O15 U3 O15 141.89(17) 6 .
O8 U4 O7 178.1(2) . .
O8 U4 O24 92.37(15) . 6
O7 U4 O24 89.14(14) . 6
O8 U4 O24 92.37(15) . .
O7 U4 O24 89.14(14) . .
O24 U4 O24 70.91(17) 6 .
O8 U4 O27 91.2(2) . .
O7 U4 O27 87.0(2) . .
O24 U4 O27 144.34(8) 6 .
O24 U4 O27 144.34(8) . .
O8 U4 O26 88.49(9) . .
O7 U4 O26 90.95(9) . .
O24 U4 O26 143.03(11) 6 .
O24 U4 O26 72.13(11) . .
O27 U4 O26 72.51(8) . .
O8 U4 O26 88.49(9) . 6
O7 U4 O26 90.95(9) . 6
O24 U4 O26 72.13(11) 6 6
O24 U4 O26 143.03(11) . 6
O27 U4 O26 72.51(8) . 6
O26 U4 O26 144.81(15) . 6
O28 Er1 O28 78.2(2) . 6
O28 Er1 O12 73.84(12) . .
O28 Er1 O12 120.69(14) 6 .
O28 Er1 O12 120.69(14) . 6
O28 Er1 O12 73.84(12) 6 6
O12 Er1 O12 77.39(19) . 6
O28 Er1 O36 141.72(13) . 6
O28 Er1 O36 78.24(14) 6 6
O12 Er1 O36 144.44(13) . 6
O12 Er1 O36 80.41(15) 6 6
O28 Er1 O36 78.24(14) . .
O28 Er1 O36 141.72(13) 6 .
O12 Er1 O36 80.41(15) . .
O12 Er1 O36 144.44(13) 6 .
O36 Er1 O36 103.2(2) 6 .
O28 Er1 O34 140.33(11) . .
O28 Er1 O34 140.33(11) 6 .
O12 Er1 O34 75.79(12) . .
O12 Er1 O34 75.79(12) 6 .
O36 Er1 O34 72.02(11) 6 .
O36 Er1 O34 72.02(11) . .
O28 Er1 O35 74.97(15) . .
O28 Er1 O35 74.97(15) 6 .
O12 Er1 O35 140.53(10) . .
O12 Er1 O35 140.53(10) 6 .
O36 Er1 O35 70.02(14) 6 .
O36 Er1 O35 70.02(14) . .
O34 Er1 O35 116.8(2) . .
Er2 Er2 O40 135.8(2) 5_557 .
Er2 Er2 O40 135.8(2) 5_557 6
O40 Er2 O40 70.2(5) . 6
Er2 Er2 O33 80.46(14) 5_557 6
O40 Er2 O33 143.3(3) . 6
O40 Er2 O33 87.0(3) 6 6
Er2 Er2 O33 80.46(14) 5_557 .
O40 Er2 O33 87.0(3) . .
O40 Er2 O33 143.3(3) 6 .
O33 Er2 O33 95.9(3) 6 .
Er2 Er2 O33 65.79(14) 5_557 2_557
O40 Er2 O33 70.3(3) . 2_557
O40 Er2 O33 116.9(3) 6 2_557
O33 Er2 O33 146.25(10) 6 2_557
O33 Er2 O33 79.2(3) . 2_557
Er2 Er2 O33 65.79(14) 5_557 5_557
O40 Er2 O33 116.9(3) . 5_557
O40 Er2 O33 70.3(3) 6 5_557
O33 Er2 O33 79.2(3) 6 5_557
O33 Er2 O33 146.25(10) . 5_557
O33 Er2 O33 86.7(3) 2_557 5_557
Er2 Er2 O37 136.3(3) 5_557 .
O40 Er2 O37 75.8(3) . .
O40 Er2 O37 75.8(3) 6 .
O33 Er2 O37 70.8(2) 6 .
O33 Er2 O37 70.8(2) . .
O33 Er2 O37 135.33(16) 2_557 .
O33 Er2 O37 135.33(16) 5_557 .
O10 S1 O11 113.5(2) . .
O10 S1 O9 111.0(2) . .
O11 S1 O9 113.2(2) . .
O10 S1 C1 107.3(2) . .
O11 S1 C1 107.2(2) . .
O9 S1 C1 103.8(2) . .
O13 S2 O14 112.6(2) . .
O13 S2 O12 113.5(3) . .
O14 S2 O12 112.1(2) . .
O13 S2 C2 105.3(2) . .
O14 S2 C2 106.9(2) . .
O12 S2 C2 105.7(2) . .
O17 S3 O16 113.9(3) . .
O17 S3 O15 113.5(2) . .
O16 S3 O15 109.8(3) . .
O17 S3 C3 111.0(3) . .
O16 S3 C3 103.3(4) . .
O15 S3 C3 104.3(3) . .
S1 O9 U1 140.8(2) . .
S2 O12 Er1 140.7(2) . .
S3 O15 U3 142.9(2) . .
U2 O18 U1 108.57(15) . .
U2 O18 H18 110.6 . .
U1 O18 H18 114.2 . .
U1 O19 H19A 127.5 . .
U1 O19 H19B 126.8 . .
H19A O19 H19B 105.7 . .
U2 O20 H20A 131.5 . .
U2 O20 H20B 128.5 . .
H20A O20 H20B 99.5 . .
N1 O21 U2 127.4(6) . .
U4 O24 U3 108.09(14) . .
U4 O24 H24 106.8 . .
U3 O24 H24 106.7 . .
U3 O25 H25A 142.8 . .
U3 O25 H25B 121.1 . .
H25A O25 H25B 96.1 . .
U4 O26 H26A 126.3 . .
U4 O26 H26B 135.5 . .
H26A O26 H26B 97.8 . .
U4 O27 H27A 143.2 . .
U4 O27 H27B 121.6 . .
H27A O27 H27B 95.2 . .
C4 O28 Er1 157.9(5) . .
C19 O33 Er2 140.4(7) . .
Er1 O34 H34 116.8 . .
Er1 O36 H36A 109.0 . .
Er1 O36 H36B 105.4 . .
H36A O36 H36B 103.4 . .
N14 O37 Er2 136.6(10) . .
O22 N1 O21 125.6(10) . .
O22 N1 O23 111.9(6) . .
O21 N1 O23 106.0(6) . .
C4 N2 C22 124.0(5) . .
C4 N2 C5 111.6(6) . .
C22 N2 C5 124.4(6) . .
C4 N3 C8 122.9(5) . .
C4 N3 C6 111.6(6) . .
C8 N3 C6 124.2(6) . .
C7 N4 C6 111.0(6) . .
C7 N4 C9 123.2(5) . .
C6 N4 C9 125.6(7) . .
C7 N5 C23 124.0(5) . .
C7 N5 C5 109.9(6) . .
C23 N5 C5 123.6(6) . .
C10 N6 C11 112.2(6) . .
C10 N6 C8 121.6(5) . .
C11 N6 C8 122.6(5) . .
C10 N7 C12 113.0(6) . .
C10 N7 C14 123.5(5) . .
C12 N7 C14 123.1(6) . .
C13 N8 C15 123.0(6) . .
C13 N8 C12 111.0(6) . .
C15 N8 C12 122.7(6) . .
C13 N9 C11 112.8(6) . .
C13 N9 C9 123.6(5) . .
C11 N9 C9 123.2(6) . .
C16 N10 C14 122.9(5) . .
C16 N10 C17 112.3(7) . .
C14 N10 C17 124.8(7) . .
C16 N11 C20 122.6(5) . .
C16 N11 C18 112.3(7) . .
C20 N11 C18 123.4(6) . .
C19 N12 C21 124.7(7) . .
C19 N12 C18 110.6(7) . .
C21 N12 C18 124.5(7) . .
C19 N13 C17 113.2(7) . .
C19 N13 C15 122.6(6) . .
C17 N13 C15 122.8(8) . .
O38 N14 O37 120.0(14) . .
O38 N14 O39 114.2(15) . .
O37 N14 O39 118.0(14) . .
O41 N15 O42 126.6(10) . .
O41 N15 O43 110.4(8) . .
O42 N15 O43 112.8(8) . .
C2 C1 S1 109.5(3) . .
C2 C1 H1A 109.8 . .
S1 C1 H1A 109.8 . .
C2 C1 H1B 109.8 . .
S1 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
C1 C2 S2 111.8(3) . .
C1 C2 H2A 109.3 . .
S2 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
S2 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C3 C3 S3 115.9(7) 7 .
C3 C3 H3A 108.3 7 .
S3 C3 H3A 108.3 . .
C3 C3 H3B 108.3 7 .
S3 C3 H3B 108.3 . .
H3A C3 H3B 107.4 . .
O28 C4 N2 125.5(7) . .
O28 C4 N3 124.8(6) . .
N2 C4 N3 109.6(5) . .
N5 C5 N2 113.6(6) . .
N5 C5 C6 103.1(5) . .
N2 C5 C6 103.5(5) . .
N5 C5 H5 112.0 . .
N2 C5 H5 112.0 . .
C6 C5 H5 112.0 . .
N4 C6 N3 113.4(5) . .
N4 C6 C5 104.3(6) . .
N3 C6 C5 102.7(5) . .
N4 C6 H6 111.9 . .
N3 C6 H6 111.9 . .
C5 C6 H6 111.9 . .
O29 C7 N4 124.5(7) . .
O29 C7 N5 124.7(8) . .
N4 C7 N5 110.8(5) . .
N3 C8 N6 112.7(5) . .
N3 C8 H8A 109.1 . .
N6 C8 H8A 109.1 . .
N3 C8 H8B 109.1 . .
N6 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N4 C9 N9 113.5(5) . .
N4 C9 H9A 108.9 . .
N9 C9 H9A 108.9 . .
N4 C9 H9B 108.9 . .
N9 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
O30 C10 N7 125.8(6) . .
O30 C10 N6 126.4(6) . .
N7 C10 N6 107.8(5) . .
N9 C11 N6 115.4(6) . .
N9 C11 C12 103.2(6) . .
N6 C11 C12 102.9(5) . .
N9 C11 H11 111.6 . .
N6 C11 H11 111.6 . .
C12 C11 H11 111.6 . .
N7 C12 N8 115.0(6) . .
N7 C12 C11 103.5(5) . .
N8 C12 C11 103.0(5) . .
N7 C12 H12 111.6 . .
N8 C12 H12 111.6 . .
C11 C12 H12 111.6 . .
O31 C13 N9 126.8(6) . .
O31 C13 N8 124.4(7) . .
N9 C13 N8 108.8(6) . .
N10 C14 N7 114.6(5) . .
N10 C14 H14A 108.6 . .
N7 C14 H14A 108.6 . .
N10 C14 H14B 108.6 . .
N7 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
N8 C15 N13 112.3(5) . .
N8 C15 H15A 109.1 . .
N13 C15 H15A 109.1 . .
N8 C15 H15B 109.1 . .
N13 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
O32 C16 N11 127.1(7) . .
O32 C16 N10 124.3(7) . .
N11 C16 N10 108.5(5) . .
N10 C17 N13 114.4(5) . .
N10 C17 C18 103.0(6) . .
N13 C17 C18 102.7(7) . .
N10 C17 H17 112.0 . .
N13 C17 H17 112.0 . .
C18 C17 H17 112.0 . .
N11 C18 N12 113.6(6) . .
N11 C18 C17 103.6(6) . .
N12 C18 C17 103.3(5) . .
N11 C18 H18A 111.9 . .
N12 C18 H18A 111.9 . .
C17 C18 H18A 111.9 . .
O33 C19 N13 124.8(9) . .
O33 C19 N12 125.2(10) . .
N13 C19 N12 110.0(6) . .
N11 C20 N11 112.9(6) 6 .
N11 C20 H20C 109.0 6 .
N11 C20 H20C 109.0 . .
N11 C20 H20D 109.0 6 .
N11 C20 H20D 109.0 . .
H20C C20 H20D 107.8 . .
N12 C21 N12 114.6(8) 6 .
N12 C21 H21A 108.6 6 .
N12 C21 H21A 108.6 . .
N12 C21 H21B 108.6 6 .
N12 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
N2 C22 N2 114.0(6) . 6
N2 C22 H22A 108.8 . .
N2 C22 H22A 108.8 6 .
N2 C22 H22B 108.8 . .
N2 C22 H22B 108.8 6 .
H22A C22 H22B 107.6 . .
N5 C23 N5 114.2(6) . 6
N5 C23 H23A 108.7 . .
N5 C23 H23A 108.7 6 .
N5 C23 H23B 108.7 . .
N5 C23 H23B 108.7 6 .
H23A C23 H23B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.774(5) .
U1 O1 1.777(4) .
U1 O18 2.337(3) .
U1 O18 2.337(3) 6_565
U1 O9 2.418(4) 6_565
U1 O9 2.418(4) .
U1 O19 2.426(4) .
U2 O3 1.763(5) .
U2 O4 1.779(5) .
U2 O18 2.305(3) 6_565
U2 O18 2.305(3) .
U2 O21 2.415(5) .
U2 O20 2.493(4) .
U2 O20 2.493(4) 6_565
U3 O6 1.769(5) .
U3 O5 1.778(5) .
U3 O24 2.337(3) .
U3 O24 2.337(3) 6
U3 O25 2.412(5) .
U3 O15 2.436(4) 6
U3 O15 2.436(4) .
U4 O8 1.772(5) .
U4 O7 1.775(5) .
U4 O24 2.316(3) 6
U4 O24 2.316(3) .
U4 O27 2.400(4) .
U4 O26 2.485(4) .
U4 O26 2.485(4) 6
Er1 O28 2.319(4) .
Er1 O28 2.319(4) 6
Er1 O12 2.337(4) .
Er1 O12 2.337(4) 6
Er1 O36 2.346(4) 6
Er1 O36 2.346(4) .
Er1 O34 2.356(4) .
Er1 O35 2.421(6) .
Er2 O40 2.172(13) .
Er2 O40 2.172(13) 6
Er2 O33 2.224(6) 6
Er2 O33 2.224(6) .
Er2 O33 2.404(6) 2_557
Er2 O33 2.404(6) 5_557
Er2 O37 2.463(11) .
S1 O10 1.449(4) .
S1 O11 1.456(4) .
S1 O9 1.478(3) .
S1 C1 1.787(5) .
S2 O13 1.451(4) .
S2 O14 1.461(4) .
S2 O12 1.478(4) .
S2 C2 1.770(5) .
S3 O17 1.433(4) .
S3 O16 1.438(4) .
S3 O15 1.470(4) .
S3 C3 1.773(6) .
O18 H18 0.8058 .
O19 H19A 0.9203 .
O19 H19B 0.8121 .
O20 H20A 0.8870 .
O20 H20B 0.9257 .
O21 N1 1.224(10) .
O22 N1 1.201(9) .
O23 N1 1.410(11) .
O24 H24 0.8508 .
O25 H25A 0.9901 .
O25 H25B 0.8736 .
O26 H26A 0.9802 .
O26 H26B 0.9982 .
O27 H27A 0.9462 .
O27 H27B 0.9429 .
O28 C4 1.228(6) .
O29 C7 1.238(7) .
O30 C10 1.230(7) .
O31 C13 1.234(8) .
O32 C16 1.229(6) .
O33 C19 1.238(8) .
O33 Er2 2.405(6) 5_557
O34 H34 0.8602 .
O36 H36A 0.8465 .
O36 H36B 0.9078 .
O37 N14 1.300(18) .
O38 N14 1.20(2) .
O39 N14 1.375(19) .
O41 N15 1.195(11) .
O42 N15 1.196(11) .
O43 N15 1.382(13) .
O44 H44 0.8413 .
N2 C4 1.358(8) .
N2 C22 1.434(7) .
N2 C5 1.462(7) .
N3 C4 1.361(9) .
N3 C8 1.439(9) .
N3 C6 1.473(7) .
N4 C7 1.355(10) .
N4 C6 1.434(7) .
N4 C9 1.442(10) .
N5 C7 1.370(9) .
N5 C23 1.436(7) .
N5 C5 1.459(7) .
N6 C10 1.370(8) .
N6 C11 1.449(8) .
N6 C8 1.454(9) .
N7 C10 1.358(8) .
N7 C12 1.438(7) .
N7 C14 1.462(9) .
N8 C13 1.366(8) .
N8 C15 1.446(10) .
N8 C12 1.456(9) .
N9 C13 1.344(9) .
N9 C11 1.438(8) .
N9 C9 1.442(9) .
N10 C16 1.368(9) .
N10 C14 1.413(10) .
N10 C17 1.454(8) .
N11 C16 1.344(9) .
N11 C20 1.450(7) .
N11 C18 1.458(7) .
N12 C19 1.362(10) .
N12 C21 1.441(7) .
N12 C18 1.469(8) .
N13 C19 1.310(13) .
N13 C17 1.458(7) .
N13 C15 1.469(12) .
C1 C2 1.534(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 1.440(13) 7
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 C6 1.547(11) .
C5 H5 0.9800 .
C6 H6 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C12 1.539(11) .
C11 H11 0.9800 .
C12 H12 0.9800 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.527(13) .
C17 H17 0.9800 .
C18 H18A 0.9800 .
C20 N11 1.450(7) 6
C20 H20C 0.9700 .
C20 H20D 0.9700 .
C21 N12 1.441(7) 6
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N2 1.434(7) 6
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N5 1.436(7) 6
C23 H23A 0.9700 .
C23 H23B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18 O16 0.81 1.99 2.787(5) 171.8 .
O19 H19A O44 0.92 1.81 2.721(7) 173.2 .
O19 H19B O46 0.81 1.87 2.642(10) 157.7 .
O20 H20A O17 0.89 1.96 2.805(6) 157.7 .
O20 H20B O31 0.93 1.89 2.820(6) 177.2 1_554
O24 H24 O10 0.85 1.94 2.779(5) 166.8 .
O25 H25A O4 0.99 1.87 2.789(7) 153.5 7
O25 H25B O47 0.87 1.71 2.546(8) 159.0 .
O26 H26A O11 0.98 1.86 2.834(5) 173.3 .
O26 H26B O14 1.00 1.75 2.731(5) 165.8 7_556
O27 H27A O44 0.95 1.86 2.724(7) 149.8 7_556
O27 H27B O45 0.94 1.74 2.626(10) 154.9 7_556
O34 H34 O32 0.86 2.22 2.694(5) 114.6 2_556
O36 H36A O30 0.85 2.10 2.770(5) 136.3 .
O36 H36B O48 0.91 2.01 2.771(10) 139.9 .
O44 H44 O13 0.84 1.96 2.776(6) 161.8 7_556
