#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207869.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_7207869
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            'C44 H104 N26 Nd2 O78 S8 U4'
_chemical_formula_weight         3742.61
_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                 99.607(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.3656(7)
_cell_length_b                   14.1509(6)
_cell_length_c                   12.4299(5)
_cell_measurement_reflns_used    85166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.87
_cell_volume                     5439.7(3)
_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      293(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 seven ω scans with 2° steps (503 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0527
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            85166
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.150
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8592
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0379
_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)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                6467
_reflns_number_total             8592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25091h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7207869
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 0.693403(7) 1.0000 0.422185(18) 0.02474(7) Uani 1 2 d S
U2 U 0.691390(7) 1.0000 0.722366(19) 0.02738(7) Uani 1 2 d S
Nd Nd 0.583247(12) 0.5000 -0.08852(3) 0.03804(11) Uani 1 2 d S
S1 S 0.71324(4) 0.76607(9) 0.31268(9) 0.0307(2) Uani 1 1 d .
S2 S 0.67022(5) 0.67256(10) -0.01979(10) 0.0416(3) Uani 1 1 d .
O1 O 0.74978(13) 1.0000 0.4226(4) 0.0336(11) Uani 1 2 d S
O2 O 0.63673(13) 1.0000 0.4188(4) 0.0311(10) Uani 1 2 d S
O3 O 0.74743(15) 1.0000 0.7776(4) 0.0371(11) Uani 1 2 d S
O4 O 0.63544(15) 1.0000 0.6732(4) 0.0371(11) Uani 1 2 d S
O5 O 0.68882(11) 0.8369(2) 0.3651(3) 0.0395(8) Uani 1 1 d .
O6 O 0.71697(11) 0.6777(3) 0.3711(3) 0.0425(8) Uani 1 1 d .
O7 O 0.75423(10) 0.8017(3) 0.2906(3) 0.0420(9) Uani 1 1 d .
O8 O 0.63761(15) 0.6048(3) 0.0015(3) 0.0634(13) Uani 1 1 d .
O9 O 0.69838(16) 0.6351(3) -0.0895(3) 0.0702(13) Uani 1 1 d .
O10 O 0.65131(12) 0.7613(3) -0.0580(3) 0.0477(9) Uani 1 1 d .
O11 O 0.70184(10) 0.9061(2) 0.5782(2) 0.0312(7) Uani 1 1 d .
H11 H 0.7315 0.8912 0.5932 0.037 Uiso 1 1 d R
O12 O 0.67927(17) 1.0000 0.2243(4) 0.0452(13) Uani 1 2 d S
H12A H 0.6960 1.0000 0.1803 0.054 Uiso 1 2 d SR
H12B H 0.6548 1.0000 0.1978 0.054 Uiso 1 2 d SR
O13 O 0.68725(12) 0.8322(3) 0.7752(3) 0.0437(9) Uani 1 1 d .
H13A H 0.6997 0.7831 0.7466 0.052 Uiso 1 1 d R
H13B H 0.6632 0.8030 0.7923 0.052 Uiso 1 1 d R
O14 O 0.67417(18) 1.0000 0.9033(4) 0.0506(14) Uani 1 2 d S
H14A H 0.6870 1.0000 0.9656 0.061 Uiso 1 2 d SR
H14B H 0.6474 1.0000 0.8972 0.061 Uiso 1 2 d SR
O15 O 0.59915(10) 0.6060(3) -0.2319(3) 0.0418(9) Uani 1 1 d .
O16 O 0.59532(12) 0.6248(3) -0.7141(3) 0.0509(10) Uani 1 1 d .
O17 O 0.50022(12) 0.7342(3) -0.2559(3) 0.0533(10) Uani 1 1 d .
O18 O 0.53840(17) 0.6329(4) -0.0696(5) 0.0940(14) Uani 1 1 d U
H18A H 0.5262 0.6849 -0.0953 0.113 Uiso 1 1 d R
H18B H 0.5412 0.6454 0.0056 0.113 Uiso 1 1 d R
O19 O 0.5721(2) 0.5000 0.1084(5) 0.0605(15) Uani 1 2 d SU
H19 H 0.5815 0.5517 0.1555 0.073 Uiso 1 1 d R
O20 O 0.5146(3) 0.5000 -0.2226(8) 0.119(2) Uani 1 2 d SU
H20 H 0.4938 0.5516 -0.2416 0.142 Uiso 1 1 d R
O21 O 0.4960(4) 1.0000 0.1549(13) 0.167(3) Uani 1 2 d SU
O22 O 0.5363(4) 1.0000 0.2972(12) 0.157(3) Uani 1 2 d SU
O23 O 0.4680(4) 1.0000 0.2878(11) 0.154(3) Uani 1 2 d SU
O24 O 0.73776(16) 1.0000 0.0858(5) 0.0525(15) Uani 1 2 d S
O25 O 0.5956(3) 0.9341(9) 0.9300(9) 0.099(4) Uani 0.50 1 d PU
O26 O 0.5975(3) 1.0000 0.1431(10) 0.159(4) Uani 1 2 d SU
O27 O 0.5562(3) 0.7650(9) 0.0901(9) 0.090(3) Uani 0.50 1 d PU
N1 N 0.64624(12) 0.5854(3) -0.3524(3) 0.0373(10) Uani 1 1 d .
N2 N 0.60397(12) 0.7125(3) -0.3688(3) 0.0379(10) Uani 1 1 d .
N3 N 0.60508(13) 0.7220(3) -0.5645(3) 0.0408(10) Uani 1 1 d .
N4 N 0.63843(13) 0.5857(3) -0.5519(3) 0.0399(10) Uani 1 1 d .
N5 N 0.53571(14) 0.7931(3) -0.3894(4) 0.0414(10) Uani 1 1 d .
N6 N 0.53549(14) 0.8010(3) -0.5845(4) 0.0430(11) Uani 1 1 d .
N7 N 0.4988(4) 1.0000 0.2518(10) 0.094(3) Uani 1 2 d S
C1 C 0.67970(16) 0.7470(4) 0.1841(4) 0.0408(12) Uani 1 1 d .
H1A H 0.6542 0.7118 0.1947 0.049 Uiso 1 1 calc R
H1B H 0.6703 0.8074 0.1516 0.049 Uiso 1 1 calc R
C2 C 0.70359(18) 0.6931(4) 0.1081(4) 0.0452(13) Uani 1 1 d .
H2A H 0.7133 0.6330 0.1411 0.054 Uiso 1 1 calc R
H2B H 0.7289 0.7287 0.0969 0.054 Uiso 1 1 calc R
C3 C 0.61503(15) 0.6319(4) -0.3110(4) 0.0370(12) Uani 1 1 d .
C4 C 0.65625(15) 0.6315(4) -0.4503(4) 0.0368(12) Uani 1 1 d .
H4 H 0.6873 0.6435 -0.4451 0.044 Uiso 1 1 calc R
C5 C 0.62989(16) 0.7248(4) -0.4553(4) 0.0409(12) Uani 1 1 d .
H5 H 0.6486 0.7805 -0.4435 0.049 Uiso 1 1 calc R
C6 C 0.61114(16) 0.6408(4) -0.6187(4) 0.0388(12) Uani 1 1 d .
C7 C 0.57948(16) 0.7855(4) -0.3292(4) 0.0421(12) Uani 1 1 d .
H7A H 0.5942 0.8453 -0.3334 0.050 Uiso 1 1 calc R
H7B H 0.5781 0.7734 -0.2530 0.050 Uiso 1 1 calc R
C8 C 0.57901(18) 0.7986(4) -0.6134(5) 0.0467(14) Uani 1 1 d .
H8A H 0.5764 0.7939 -0.6921 0.056 Uiso 1 1 calc R
H8B H 0.5936 0.8577 -0.5912 0.056 Uiso 1 1 calc R
C9 C 0.50022(16) 0.7718(4) -0.3448(4) 0.0406(12) Uani 1 1 d .
C10 C 0.52508(17) 0.8460(4) -0.4902(4) 0.0436(13) Uani 1 1 d .
H10 H 0.5367 0.9104 -0.4823 0.052 Uiso 1 1 calc R
C11 C 0.6665(2) 0.5000 -0.3067(5) 0.0394(18) Uani 1 2 d S
H11A H 0.6665 0.5000 -0.2287 0.047 Uiso 1 2 calc SR
H11B H 0.6965 0.5000 -0.3175 0.047 Uiso 1 2 calc SR
C12 C 0.6568(2) 0.5000 -0.5912(6) 0.045(2) Uani 1 2 d S
H12C H 0.6879 0.5000 -0.5671 0.054 Uiso 1 2 calc SR
H12D H 0.6515 0.5000 -0.6703 0.054 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 U1 O2 178.8(2) . .
O1 U1 O11 91.30(15) . 6_575
O2 U1 O11 89.65(15) . 6_575
O1 U1 O11 91.30(15) . .
O2 U1 O11 89.65(15) . .
O11 U1 O11 69.56(16) 6_575 .
O1 U1 O5 90.65(9) . .
O2 U1 O5 89.01(9) . .
O11 U1 O5 141.60(12) 6_575 .
O11 U1 O5 72.06(12) . .
O1 U1 O5 90.65(9) . 6_575
O2 U1 O5 89.01(9) . 6_575
O11 U1 O5 72.06(12) 6_575 6_575
O11 U1 O5 141.60(12) . 6_575
O5 U1 O5 146.26(18) . 6_575
O1 U1 O12 91.0(2) . .
O2 U1 O12 87.9(2) . .
O11 U1 O12 145.14(8) 6_575 .
O11 U1 O12 145.14(8) . .
O5 U1 O12 73.14(9) . .
O5 U1 O12 73.14(9) 6_575 .
O4 U2 O3 177.6(2) . .
O4 U2 O11 89.61(16) . .
O3 U2 O11 92.33(16) . .
O4 U2 O11 89.61(16) . 6_575
O3 U2 O11 92.33(16) . 6_575
O11 U2 O11 70.67(16) . 6_575
O4 U2 O14 87.6(2) . .
O3 U2 O14 90.0(2) . .
O11 U2 O14 144.56(8) . .
O11 U2 O14 144.56(8) 6_575 .
O4 U2 O13 89.92(10) . 6_575
O3 U2 O13 89.41(10) . 6_575
O11 U2 O13 141.55(12) . 6_575
O11 U2 O13 70.88(12) 6_575 6_575
O14 U2 O13 73.80(9) . 6_575
O4 U2 O13 89.92(10) . .
O3 U2 O13 89.41(10) . .
O11 U2 O13 70.88(12) . .
O11 U2 O13 141.55(12) 6_575 .
O14 U2 O13 73.80(9) . .
O13 U2 O13 147.57(17) 6_575 .
O18 Nd O18 104.2(3) 6_565 .
O18 Nd O8 146.03(17) 6_565 .
O18 Nd O8 81.42(19) . .
O18 Nd O8 81.42(19) 6_565 6_565
O18 Nd O8 146.03(17) . 6_565
O8 Nd O8 76.6(2) . 6_565
O18 Nd O15 77.48(16) 6_565 6_565
O18 Nd O15 138.78(16) . 6_565
O8 Nd O15 120.36(14) . 6_565
O8 Nd O15 75.17(13) 6_565 6_565
O18 Nd O15 138.78(16) 6_565 .
O18 Nd O15 77.48(16) . .
O8 Nd O15 75.17(13) . .
O8 Nd O15 120.36(14) 6_565 .
O15 Nd O15 75.76(18) 6_565 .
O18 Nd O20 66.92(18) 6_565 .
O18 Nd O20 66.92(18) . .
O8 Nd O20 141.38(11) . .
O8 Nd O20 141.38(11) 6_565 .
O15 Nd O20 76.78(19) 6_565 .
O15 Nd O20 76.78(19) . .
O18 Nd O19 74.03(16) 6_565 .
O18 Nd O19 74.03(16) . .
O8 Nd O19 75.56(15) . .
O8 Nd O19 75.56(15) 6_565 .
O15 Nd O19 141.59(9) 6_565 .
O15 Nd O19 141.59(9) . .
O20 Nd O19 113.8(3) . .
O6 S1 O7 113.4(2) . .
O6 S1 O5 111.8(2) . .
O7 S1 O5 112.9(2) . .
O6 S1 C1 107.9(3) . .
O7 S1 C1 107.0(2) . .
O5 S1 C1 103.1(2) . .
O10 S2 O9 112.6(3) . .
O10 S2 O8 111.8(3) . .
O9 S2 O8 112.8(3) . .
O10 S2 C2 107.6(3) . .
O9 S2 C2 105.7(3) . .
O8 S2 C2 105.8(3) . .
S1 O5 U1 140.3(2) . .
S2 O8 Nd 142.2(3) . .
U2 O11 U1 107.95(14) . .
U2 O11 H11 103.9 . .
U1 O11 H11 105.2 . .
U1 O12 H12A 130.5 . .
U1 O12 H12B 115.3 . .
H12A O12 H12B 114.2 . .
U2 O13 H13A 126.3 . .
U2 O13 H13B 125.2 . .
H13A O13 H13B 99.9 . .
U2 O14 H14A 137.9 . .
U2 O14 H14B 107.3 . .
H14A O14 H14B 114.8 . .
C3 O15 Nd 157.7(4) . .
Nd O18 H18A 150.0 . .
Nd O18 H18B 106.8 . .
H18A O18 H18B 99.7 . .
Nd O19 H19 121.0 . .
Nd O20 H20 128.7 . .
C3 N1 C11 124.1(5) . .
C3 N1 C4 111.7(4) . .
C11 N1 C4 124.2(5) . .
C3 N2 C7 121.9(4) . .
C3 N2 C5 111.3(4) . .
C7 N2 C5 124.6(5) . .
C6 N3 C8 123.1(4) . .
C6 N3 C5 112.9(5) . .
C8 N3 C5 123.9(5) . .
C6 N4 C4 113.3(5) . .
C6 N4 C12 121.5(5) . .
C4 N4 C12 123.2(5) . .
C9 N5 C10 112.4(4) . .
C9 N5 C7 122.7(4) . .
C10 N5 C7 123.0(4) . .
C9 N6 C10 113.0(4) 2_654 .
C9 N6 C8 122.0(5) 2_654 .
C10 N6 C8 124.3(4) . .
O23 N7 O21 118.4(15) . .
O23 N7 O22 129.8(15) . .
O21 N7 O22 111.9(14) . .
C2 C1 S1 111.0(4) . .
C2 C1 H1A 109.4 . .
S1 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
S1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C1 C2 S2 111.3(4) . .
C1 C2 H2A 109.4 . .
S2 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
S2 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
O15 C3 N1 125.1(5) . .
O15 C3 N2 124.8(5) . .
N1 C3 N2 110.1(4) . .
N4 C4 N1 115.0(4) . .
N4 C4 C5 102.7(4) . .
N1 C4 C5 103.1(4) . .
N4 C4 H4 111.8 . .
N1 C4 H4 111.8 . .
C5 C4 H4 111.8 . .
N3 C5 N2 114.1(4) . .
N3 C5 C4 102.4(4) . .
N2 C5 C4 103.2(4) . .
N3 C5 H5 112.2 . .
N2 C5 H5 112.2 . .
C4 C5 H5 112.2 . .
O16 C6 N4 127.3(5) . .
O16 C6 N3 124.5(5) . .
N4 C6 N3 108.2(4) . .
N2 C7 N5 113.2(4) . .
N2 C7 H7A 108.9 . .
N5 C7 H7A 108.9 . .
N2 C7 H7B 108.9 . .
N5 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
N3 C8 N6 113.6(4) . .
N3 C8 H8A 108.8 . .
N6 C8 H8A 108.8 . .
N3 C8 H8B 108.8 . .
N6 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O17 C9 N5 126.0(5) . .
O17 C9 N6 126.0(5) . 2_654
N5 C9 N6 108.0(5) . 2_654
N6 C10 N5 115.4(5) . .
N6 C10 C10 103.7(5) . 2_654
N5 C10 C10 102.6(5) . 2_654
N6 C10 H10 111.5 . .
N5 C10 H10 111.5 . .
C10 C10 H10 111.5 2_654 .
N1 C11 N1 114.3(5) . 6_565
N1 C11 H11A 108.7 . .
N1 C11 H11A 108.7 6_565 .
N1 C11 H11B 108.7 . .
N1 C11 H11B 108.7 6_565 .
H11A C11 H11B 107.6 . .
N4 C12 N4 112.2(6) . 6_565
N4 C12 H12C 109.2 . .
N4 C12 H12C 109.2 6_565 .
N4 C12 H12D 109.2 . .
N4 C12 H12D 109.2 6_565 .
H12C C12 H12D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.767(4) .
U1 O2 1.771(4) .
U1 O11 2.330(3) 6_575
U1 O11 2.330(3) .
U1 O5 2.411(3) .
U1 O5 2.411(3) 6_575
U1 O12 2.425(5) .
U2 O4 1.759(5) .
U2 O3 1.777(5) .
U2 O11 2.298(3) .
U2 O11 2.298(3) 6_575
U2 O14 2.399(5) .
U2 O13 2.473(4) 6_575
U2 O13 2.473(4) .
Nd O18 2.384(5) 6_565
Nd O18 2.384(5) .
Nd O8 2.392(4) .
Nd O8 2.392(4) 6_565
Nd O15 2.444(4) 6_565
Nd O15 2.444(4) .
Nd O20 2.494(9) .
Nd O19 2.531(6) .
S1 O6 1.441(4) .
S1 O7 1.449(3) .
S1 O5 1.478(3) .
S1 C1 1.781(5) .
S2 O10 1.436(4) .
S2 O9 1.437(4) .
S2 O8 1.458(4) .
S2 C2 1.775(5) .
O11 H11 0.9428 .
O12 H12A 0.8182 .
O12 H12B 0.7840 .
O13 H13A 0.8991 .
O13 H13B 0.9165 .
O14 H14A 0.8109 .
O14 H14B 0.8291 .
O15 C3 1.229(6) .
O16 C6 1.228(6) .
O17 C9 1.227(6) .
O18 H18A 0.8654 .
O18 H18B 0.9405 .
O19 H19 0.9529 .
O20 H20 0.9795 .
O21 N7 1.192(14) .
O22 N7 1.216(14) .
O23 N7 1.131(14) .
N1 C3 1.351(6) .
N1 C11 1.438(5) .
N1 C4 1.460(6) .
N2 C3 1.362(7) .
N2 C7 1.423(7) .
N2 C5 1.463(6) .
N3 C6 1.362(7) .
N3 C8 1.431(7) .
N3 C5 1.448(6) .
N4 C6 1.339(7) .
N4 C4 1.445(6) .
N4 C12 1.462(6) .
N5 C9 1.358(7) .
N5 C10 1.449(7) .
N5 C7 1.454(6) .
N6 C9 1.367(6) 2_654
N6 C10 1.419(7) .
N6 C8 1.469(7) .
C1 C2 1.507(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C5 1.553(8) .
C4 H4 0.9800 .
C5 H5 0.9800 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N6 1.368(6) 2_654
C10 C10 1.551(11) 2_654
C10 H10 0.9800 .
C11 N1 1.438(5) 6_565
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N4 1.462(6) 6_565
C12 H12C 0.9700 .
C12 H12D 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
O11 H11 O6 0.94 1.88 2.784(5) 161.1 7_666
O12 H12A O24 0.82 1.90 2.717(7) 176.2 .
O12 H12B O26 0.78 1.81 2.596(12) 177.2 .
O13 H13A O7 0.90 1.99 2.852(5) 159.7 7_666
O13 H13B O10 0.92 2.04 2.712(5) 128.5 1_556
O14 H14A O24 0.81 1.99 2.760(8) 157.3 1_556
O14 H14B O25 0.83 1.97 2.706(13) 146.7 .
O18 H18A O17 0.87 2.14 2.815(7) 134.1 .
O18 H18B O27 0.94 2.01 2.716(13) 130.9 .
O19 H19 O16 0.95 1.91 2.825(6) 160.0 1_556
