#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:26:13 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049654.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_7049654
loop_
_publ_author_name
'Thuéry, Pierre'
'Atoini, Youssef'
'Harrowfield, Jack'
_publ_section_title
;
 The sulfonate group as a ligand: a fine balance between hydrogen bonding
 and metal ion coordination in uranyl ion complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8756
_journal_page_last               8772
_journal_paper_doi               10.1039/c9dt01024f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C60 H92 Cu2 N8 O26 S4 U2'
_chemical_formula_weight         2072.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-01-23 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.145(3)
_cell_angle_beta                 97.373(3)
_cell_angle_gamma                107.703(3)
_cell_formula_units_Z            1
_cell_length_a                   11.6903(6)
_cell_length_b                   11.6969(5)
_cell_length_c                   14.5245(8)
_cell_measurement_reflns_used    105270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.19
_cell_volume                     1863.32(17)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and twelve ω scans with 2° steps (791 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  0.0594
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.190
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light purple'
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.149
_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     466
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+0.1636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6532
_reflns_number_total             7080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01024f1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7049652--7049661.cif.'
_cod_database_code               7049654
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.84446(2) 0.97729(2) 0.32676(2) 0.02062(5) Uani 1 1 d . .
Cu1 Cu 0.73242(4) 0.48588(3) 0.23214(2) 0.02078(10) Uani 1 1 d . .
S1 S 0.61001(8) 0.86408(7) 0.12075(5) 0.0244(2) Uani 1 1 d . .
S2 S 0.74802(8) 1.22404(7) 0.42256(5) 0.0231(2) Uani 1 1 d . .
O1 O 0.7445(2) 0.88223(19) 0.39196(15) 0.0261(6) Uani 1 1 d . .
O2 O 0.9433(2) 1.07291(19) 0.26164(15) 0.0272(6) Uani 1 1 d . .
O3 O 0.8253(2) 0.80117(19) 0.23038(14) 0.0264(6) Uani 1 1 d . .
O4 O 0.8084(2) 0.63573(19) 0.13700(14) 0.0253(5) Uani 1 1 d . .
O5 O 0.6760(2) 0.94840(19) 0.20570(14) 0.0294(6) Uani 1 1 d . .
O6 O 0.5671(2) 0.74045(19) 0.14074(14) 0.0264(6) Uani 1 1 d . .
O7 O 0.5177(2) 0.90756(19) 0.07298(15) 0.0290(6) Uani 1 1 d . .
O8 O 0.9366(2) 1.09648(18) 0.46925(14) 0.0227(5) Uani 1 1 d . .
O9 O 0.9914(2) 1.0944(2) 0.62051(14) 0.0266(6) Uani 1 1 d . .
O10 O 0.7447(2) 1.12856(18) 0.34805(14) 0.0243(6) Uani 1 1 d . .
O11 O 0.8676(2) 1.31321(19) 0.44693(15) 0.0288(6) Uani 1 1 d . .
O12 O 0.6520(2) 1.2738(2) 0.39623(14) 0.0293(6) Uani 1 1 d . .
O13 O 0.5627(2) 0.14387(19) 0.18017(15) 0.0308(6) Uani 1 1 d . .
H13A H 0.5423 0.0752 0.1528 0.037 Uiso 1 1 d R U
H13B H 0.5941 0.1270 0.2337 0.037 Uiso 1 1 d R U
N1 N 0.7157(3) 0.3643(2) 0.12251(17) 0.0239(6) Uani 1 1 d . .
H1 H 0.6793 0.2976 0.1401 0.029 Uiso 1 1 d R U
N2 N 0.5609(3) 0.4836(2) 0.17737(17) 0.0229(6) Uani 1 1 d . .
H2 H 0.5666 0.5596 0.1601 0.028 Uiso 1 1 d R U
N3 N 0.7350(3) 0.5933(2) 0.34868(16) 0.0250(7) Uani 1 1 d . .
H3 H 0.7473 0.6642 0.3316 0.030 Uiso 1 1 d R U
N4 N 0.8959(3) 0.4802(2) 0.29419(18) 0.0262(7) Uani 1 1 d . .
H4 H 0.8802 0.4245 0.3372 0.031 Uiso 1 1 d R U
C1 C 0.8135(3) 0.7438(3) 0.1502(2) 0.0224(8) Uani 1 1 d . .
C2 C 0.8065(3) 0.8110(3) 0.0656(2) 0.0234(8) Uani 1 1 d . .
C3 C 0.7202(3) 0.8700(3) 0.0467(2) 0.0254(8) Uani 1 1 d . .
C4 C 0.7175(4) 0.9305(3) -0.0321(2) 0.0309(9) Uani 1 1 d . .
H4A H 0.6579 0.9696 -0.0452 0.037 Uiso 1 1 calc R U
C5 C 0.8014(4) 0.9336(3) -0.0909(2) 0.0382(10) Uani 1 1 d . .
H5 H 0.8004 0.9766 -0.1439 0.046 Uiso 1 1 calc R U
C6 C 0.8874(4) 0.8751(3) -0.0742(2) 0.0366(9) Uani 1 1 d . .
H6 H 0.9452 0.8781 -0.1151 0.044 Uiso 1 1 calc R U
C7 C 0.8880(4) 0.8116(3) 0.0037(2) 0.0311(9) Uani 1 1 d . .
H7 H 0.9445 0.7685 0.0145 0.037 Uiso 1 1 calc R U
C8 C 0.9152(3) 1.0966(3) 0.5517(2) 0.0232(8) Uani 1 1 d . .
C9 C 0.7926(3) 1.0977(3) 0.5737(2) 0.0258(8) Uani 1 1 d . .
C10 C 0.7140(3) 1.1487(3) 0.5227(2) 0.0234(8) Uani 1 1 d . .
C11 C 0.6040(4) 1.1454(3) 0.5515(2) 0.0355(9) Uani 1 1 d . .
H11 H 0.5523 1.1821 0.5178 0.043 Uiso 1 1 calc R U
C12 C 0.5692(4) 1.0889(4) 0.6289(3) 0.0465(11) Uani 1 1 d . .
H12 H 0.4940 1.0870 0.6480 0.056 Uiso 1 1 calc R U
C13 C 0.6444(4) 1.0356(4) 0.6779(3) 0.0507(12) Uani 1 1 d . .
H13 H 0.6199 0.9946 0.7297 0.061 Uiso 1 1 calc R U
C14 C 0.7555(4) 1.0419(3) 0.6514(2) 0.0369(10) Uani 1 1 d . .
H14 H 0.8078 1.0074 0.6870 0.044 Uiso 1 1 calc R U
C15 C 0.6288(3) 0.3902(3) 0.0484(2) 0.0277(8) Uani 1 1 d . .
H15A H 0.6042 0.3260 -0.0052 0.033 Uiso 1 1 calc R U
H15B H 0.6673 0.4685 0.0257 0.033 Uiso 1 1 calc R U
C16 C 0.5203(3) 0.3946(3) 0.0918(2) 0.0258(8) Uani 1 1 d . .
H16A H 0.4632 0.4185 0.0466 0.031 Uiso 1 1 calc R U
H16B H 0.4773 0.3137 0.1082 0.031 Uiso 1 1 calc R U
C17 C 0.4636(3) 0.4725(3) 0.2393(2) 0.0269(8) Uani 1 1 d . .
C18 C 0.5171(3) 0.5698(3) 0.3240(2) 0.0298(8) Uani 1 1 d . .
H18A H 0.5434 0.6493 0.3001 0.036 Uiso 1 1 calc R U
H18B H 0.4508 0.5700 0.3600 0.036 Uiso 1 1 calc R U
C19 C 0.6236(3) 0.5598(3) 0.3917(2) 0.0277(8) Uani 1 1 d . .
H19 H 0.6053 0.4735 0.4037 0.033 Uiso 1 1 calc R U
C20 C 0.3546(3) 0.4994(3) 0.1862(3) 0.0353(9) Uani 1 1 d . .
H20A H 0.2983 0.5059 0.2293 0.053 Uiso 1 1 calc R U
H20B H 0.3128 0.4339 0.1359 0.053 Uiso 1 1 calc R U
H20C H 0.3829 0.5757 0.1595 0.053 Uiso 1 1 calc R U
C21 C 0.4236(3) 0.3460(3) 0.2700(2) 0.0293(8) Uani 1 1 d . .
H21A H 0.3750 0.3455 0.3203 0.044 Uiso 1 1 calc R U
H21B H 0.4955 0.3234 0.2926 0.044 Uiso 1 1 calc R U
H21C H 0.3746 0.2879 0.2168 0.044 Uiso 1 1 calc R U
C22 C 0.6374(4) 0.6369(3) 0.4857(2) 0.0373(10) Uani 1 1 d . .
H22A H 0.6997 0.6223 0.5310 0.056 Uiso 1 1 calc R U
H22B H 0.5597 0.6146 0.5093 0.056 Uiso 1 1 calc R U
H22C H 0.6617 0.7226 0.4766 0.056 Uiso 1 1 calc R U
C23 C 0.8491(3) 0.6029(3) 0.4143(2) 0.0287(9) Uani 1 1 d . .
H23A H 0.8766 0.6807 0.4553 0.034 Uiso 1 1 calc R U
H23B H 0.8330 0.5365 0.4543 0.034 Uiso 1 1 calc R U
C24 C 0.9454(3) 0.5953(3) 0.3578(2) 0.0331(9) Uani 1 1 d . .
H24A H 0.9661 0.6649 0.3212 0.040 Uiso 1 1 calc R U
H24B H 1.0198 0.5962 0.3994 0.040 Uiso 1 1 calc R U
C25 C 0.9858(3) 0.4477(3) 0.2401(2) 0.0285(8) Uani 1 1 d . .
C26 C 0.9151(3) 0.3379(3) 0.1687(2) 0.0324(9) Uani 1 1 d . .
H26A H 0.9749 0.3068 0.1416 0.039 Uiso 1 1 calc R U
H26B H 0.8681 0.2740 0.2029 0.039 Uiso 1 1 calc R U
C27 C 0.8275(3) 0.3566(3) 0.0881(2) 0.0319(9) Uani 1 1 d . .
H27 H 0.8675 0.4340 0.0634 0.038 Uiso 1 1 calc R U
C28 C 1.0536(3) 0.5541(3) 0.1930(2) 0.0324(9) Uani 1 1 d . .
H28A H 0.9952 0.5867 0.1586 0.049 Uiso 1 1 calc R U
H28B H 1.1003 0.5272 0.1495 0.049 Uiso 1 1 calc R U
H28C H 1.1092 0.6170 0.2405 0.049 Uiso 1 1 calc R U
C29 C 1.0752(4) 0.4075(4) 0.3084(3) 0.0417(10) Uani 1 1 d . .
H29A H 1.1230 0.4760 0.3548 0.063 Uiso 1 1 calc R U
H29B H 1.1300 0.3797 0.2733 0.063 Uiso 1 1 calc R U
H29C H 1.0294 0.3415 0.3402 0.063 Uiso 1 1 calc R U
C30 C 0.7962(4) 0.2518(4) 0.0091(3) 0.0636(15) Uani 1 1 d . .
H30A H 0.7644 0.1748 0.0343 0.095 Uiso 1 1 calc R U
H30B H 0.8696 0.2532 -0.0173 0.095 Uiso 1 1 calc R U
H30C H 0.7346 0.2606 -0.0399 0.095 Uiso 1 1 calc R U
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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 179.49(9) . .
O2 U1 O3 93.96(9) . .
O1 U1 O3 86.34(9) . .
O2 U1 O8 93.56(9) . .
O1 U1 O8 86.41(9) . .
O3 U1 O8 145.90(7) . .
O2 U1 O9 87.31(10) . 2_776
O1 U1 O9 93.18(9) . 2_776
O3 U1 O9 71.51(7) . 2_776
O8 U1 O9 75.70(7) . 2_776
O2 U1 O5 90.83(9) . .
O1 U1 O5 88.86(9) . .
O3 U1 O5 72.91(7) . .
O8 U1 O5 140.13(7) . .
O9 U1 O5 144.14(7) 2_776 .
O2 U1 O10 89.70(9) . .
O1 U1 O10 89.80(9) . .
O3 U1 O10 141.04(7) . .
O8 U1 O10 72.16(6) . .
O9 U1 O10 147.46(6) 2_776 .
O5 U1 O10 68.25(6) . .
N1 Cu1 N3 173.36(12) . .
N1 Cu1 N4 95.58(10) . .
N3 Cu1 N4 86.10(10) . .
N1 Cu1 N2 85.62(10) . .
N3 Cu1 N2 92.22(10) . .
N4 Cu1 N2 175.41(12) . .
N1 Cu1 O4 87.20(10) . .
N3 Cu1 O4 99.00(9) . .
N4 Cu1 O4 96.64(10) . .
N2 Cu1 O4 87.84(10) . .
O6 S1 O7 114.90(14) . .
O6 S1 O5 112.09(13) . .
O7 S1 O5 110.10(12) . .
O6 S1 C3 106.20(14) . .
O7 S1 C3 107.62(15) . .
O5 S1 C3 105.30(15) . .
O12 S2 O11 114.25(14) . .
O12 S2 O10 109.44(12) . .
O11 S2 O10 112.05(15) . .
O12 S2 C10 107.00(16) . .
O11 S2 C10 107.82(14) . .
O10 S2 C10 105.79(13) . .
C1 O3 U1 151.5(2) . .
C1 O4 Cu1 126.1(2) . .
S1 O5 U1 139.82(12) . .
C8 O8 U1 135.5(2) . .
C8 O9 U1 145.5(2) . 2_776
S2 O10 U1 137.20(11) . .
H13A O13 H13B 96.5 . .
C27 N1 C15 112.4(3) . .
C27 N1 Cu1 118.55(19) . .
C15 N1 Cu1 104.50(17) . .
C27 N1 H1 109.2 . .
C15 N1 H1 107.2 . .
Cu1 N1 H1 104.1 . .
C16 N2 C17 113.2(3) . .
C16 N2 Cu1 107.13(19) . .
C17 N2 Cu1 120.65(18) . .
C16 N2 H2 108.5 . .
C17 N2 H2 98.7 . .
Cu1 N2 H2 107.7 . .
C19 N3 C23 114.2(3) . .
C19 N3 Cu1 115.78(19) . .
C23 N3 Cu1 107.0(2) . .
C19 N3 H3 109.3 . .
C23 N3 H3 104.5 . .
Cu1 N3 H3 105.2 . .
C24 N4 C25 115.3(3) . .
C24 N4 Cu1 103.46(19) . .
C25 N4 Cu1 122.86(18) . .
C24 N4 H4 100.8 . .
C25 N4 H4 105.3 . .
Cu1 N4 H4 106.8 . .
O4 C1 O3 124.1(3) . .
O4 C1 C2 117.9(3) . .
O3 C1 C2 118.0(3) . .
C7 C2 C3 119.2(3) . .
C7 C2 C1 118.2(3) . .
C3 C2 C1 122.6(3) . .
C4 C3 C2 120.3(4) . .
C4 C3 S1 119.4(3) . .
C2 C3 S1 120.2(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 C6 121.1(3) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C7 119.1(4) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C2 C7 C6 120.5(3) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O8 C8 O9 123.4(3) . .
O8 C8 C9 120.8(3) . .
O9 C8 C9 115.7(3) . .
C14 C9 C10 118.0(3) . .
C14 C9 C8 116.2(3) . .
C10 C9 C8 125.8(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 S2 116.3(2) . .
C9 C10 S2 123.7(3) . .
C12 C11 C10 120.7(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 119.6(4) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 119.9(4) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 121.6(3) . .
C13 C14 H14 119.2 . .
C9 C14 H14 119.2 . .
N1 C15 C16 107.0(3) . .
N1 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
N1 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.6 . .
N2 C16 C15 109.4(3) . .
N2 C16 H16A 109.8 . .
C15 C16 H16A 109.8 . .
N2 C16 H16B 109.8 . .
C15 C16 H16B 109.8 . .
H16A C16 H16B 108.2 . .
N2 C17 C21 110.6(3) . .
N2 C17 C20 109.6(3) . .
C21 C17 C20 110.2(3) . .
N2 C17 C18 107.7(3) . .
C21 C17 C18 111.2(3) . .
C20 C17 C18 107.4(3) . .
C19 C18 C17 118.0(3) . .
C19 C18 H18A 107.8 . .
C17 C18 H18A 107.8 . .
C19 C18 H18B 107.8 . .
C17 C18 H18B 107.8 . .
H18A C18 H18B 107.2 . .
N3 C19 C18 109.9(3) . .
N3 C19 C22 112.7(3) . .
C18 C19 C22 110.2(3) . .
N3 C19 H19 108.0 . .
C18 C19 H19 108.0 . .
C22 C19 H19 108.0 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 N3 108.7(2) . .
C24 C23 H23A 110.0 . .
N3 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
N3 C23 H23B 110.0 . .
H23A C23 H23B 108.3 . .
N4 C24 C23 107.3(3) . .
N4 C24 H24A 110.3 . .
C23 C24 H24A 110.3 . .
N4 C24 H24B 110.3 . .
C23 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
N4 C25 C28 110.8(3) . .
N4 C25 C26 107.7(3) . .
C28 C25 C26 111.6(3) . .
N4 C25 C29 108.6(3) . .
C28 C25 C29 110.9(3) . .
C26 C25 C29 107.1(3) . .
C27 C26 C25 117.6(3) . .
C27 C26 H26A 107.9 . .
C25 C26 H26A 107.9 . .
C27 C26 H26B 107.9 . .
C25 C26 H26B 107.9 . .
H26A C26 H26B 107.2 . .
N1 C27 C26 109.5(3) . .
N1 C27 C30 110.5(3) . .
C26 C27 C30 109.9(3) . .
N1 C27 H27 108.9 . .
C26 C27 H27 108.9 . .
C30 C27 H27 108.9 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.769(3) .
U1 O1 1.774(3) .
U1 O3 2.3401(19) .
U1 O8 2.3420(18) .
U1 O9 2.381(2) 2_776
U1 O5 2.3882(19) .
U1 O10 2.4193(19) .
Cu1 N1 2.005(2) .
Cu1 N3 2.025(2) .
Cu1 N4 2.028(3) .
Cu1 N2 2.052(3) .
Cu1 O4 2.343(2) .
S1 O6 1.444(2) .
S1 O7 1.448(2) .
S1 O5 1.486(2) .
S1 C3 1.770(4) .
S2 O12 1.437(2) .
S2 O11 1.449(3) .
S2 O10 1.486(2) .
S2 C10 1.780(3) .
O3 C1 1.271(3) .
O4 C1 1.246(3) .
O8 C8 1.255(4) .
O9 C8 1.258(3) .
O9 U1 2.381(2) 2_776
O13 H13A 0.8199 .
O13 H13B 0.8780 .
N1 C27 1.483(4) .
N1 C15 1.495(4) .
N1 H1 0.8424 .
N2 C16 1.489(4) .
N2 C17 1.519(4) .
N2 H2 0.9262 .
N3 C19 1.474(5) .
N3 C23 1.506(4) .
N3 H3 0.8581 .
N4 C24 1.487(4) .
N4 C25 1.509(5) .
N4 H4 0.9300 .
C1 C2 1.513(4) .
C2 C7 1.390(5) .
C2 C3 1.395(4) .
C3 C4 1.390(5) .
C4 C5 1.376(5) .
C4 H4A 0.9500 .
C5 C6 1.384(5) .
C5 H5 0.9500 .
C6 C7 1.399(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.511(5) .
C9 C14 1.395(5) .
C9 C10 1.405(4) .
C10 C11 1.392(5) .
C11 C12 1.388(5) .
C11 H11 0.9500 .
C12 C13 1.381(5) .
C12 H12 0.9500 .
C13 C14 1.384(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.499(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C21 1.528(5) .
C17 C20 1.532(4) .
C17 C18 1.539(4) .
C18 C19 1.524(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C22 1.543(4) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.494(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C28 1.520(5) .
C25 C26 1.532(4) .
C25 C29 1.547(4) .
C26 C27 1.528(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C30 1.539(4) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
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
O13 H13A O5 0.82 2.55 2.993(3) 115.2 1_545
O13 H13A O7 0.82 2.12 2.937(3) 170.3 1_545
O13 H13B O10 0.88 2.26 3.077(3) 155.8 1_545
N1 H1 O13 0.84 2.07 2.905(4) 169.8 .
N2 H2 O6 0.93 2.15 3.070(3) 170.4 .
N3 H3 O3 0.86 2.31 3.080(4) 148.7 .
N4 H4 O11 0.93 2.12 3.045(4) 171.9 1_545
C15 H15A O6 0.99 2.51 3.283(3) 134.5 2_665
C15 H15B O4 0.99 2.46 3.068(4) 119.2 .
C19 H19 O12 1.00 2.55 3.465(4) 151.5 1_545
C20 H20C O6 0.98 2.48 3.315(5) 143.5 .
C21 H21B O12 0.98 2.45 3.398(4) 161.8 1_545
C22 H22C O1 0.98 2.34 3.236(4) 151.9 .
C24 H24B O11 0.99 2.43 3.242(4) 139.2 2_776
C28 H28A O4 0.98 2.41 3.312(4) 152.9 .
C29 H29C O11 0.98 2.56 3.333(5) 136.1 1_545
