#------------------------------------------------------------------------------
#$Date: 2017-08-24 06:30:58 +0300 (Thu, 24 Aug 2017) $
#$Revision: 199917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/40/7044026.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_7044026
loop_
_publ_author_name
'Hohloch, Stephan'
'Pankhurst, James R.'
'Jaekel, Esther E.'
'Parker, Bernard F.'
'Lussier, Daniel J.'
'Garner, Mary E.'
'Booth, Corwin H.'
'Love, Jason B.'
'Arnold, John'
_publ_section_title
;
 Benzoquinonoid-bridged dinuclear actinide complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02728A
_journal_year                    2017
_chemical_formula_sum            'C90 H120 K N16 O14 U2'
_chemical_formula_weight         2165.17
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.8110(10)
_cell_angle_beta                 91.9630(10)
_cell_angle_gamma                100.2950(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1836(3)
_cell_length_b                   13.3551(4)
_cell_length_c                   17.9008(5)
_cell_measurement_reflns_used    7510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.22
_cell_volume                     2226.41(11)
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_collection       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    patterson
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         1.224
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.559
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+7.8263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7510
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02728a2.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_cell_volume        2226.40(11)
_cod_database_code               7044026
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_refinement_flags_occupancy
U1 U 0.50768(2) 0.83393(2) 0.73826(2) 0.02415(8) Uani 1 1 d . . .
K1 K 0.5000 0.5000 1.0000 0.0314(3) Uani 1 2 d S . P
O1 O 0.3983(3) 0.8558(3) 0.84911(19) 0.0257(7) Uani 1 1 d . . .
N2 N 0.6391(4) 0.9706(3) 0.8655(2) 0.0236(8) Uani 1 1 d . . .
C3 C 0.3687(5) 0.9375(4) 0.9880(3) 0.0209(9) Uani 1 1 d . . .
H3 H 0.2800 0.8956 0.9800 0.025 Uiso 1 1 calc R U .
C2 C 0.5782(5) 0.9887(4) 0.9342(3) 0.0204(9) Uani 1 1 d . . .
C40 C 0.7676(5) 1.0371(4) 0.8707(3) 0.0256(10) Uani 1 1 d . . .
C1 C 0.4432(5) 0.9246(3) 0.9229(3) 0.0205(9) Uani 1 1 d . . .
O2 O 0.8743(4) 0.9106(3) 0.8999(3) 0.0448(10) Uani 1 1 d . . .
N21 N 0.3515(4) 0.9628(3) 0.7190(3) 0.0325(10) Uani 1 1 d . . .
N20 N 0.5627(5) 0.9817(4) 0.6887(3) 0.0342(10) Uani 1 1 d . . .
N11 N 0.4741(5) 0.6312(4) 0.7389(3) 0.0388(11) Uani 1 1 d . . .
N30 N 0.4469(5) 0.7216(4) 0.6008(3) 0.0389(11) Uani 1 1 d . . .
C22 C 0.4447(6) 1.0089(4) 0.6808(3) 0.0320(12) Uani 1 1 d . . .
N10 N 0.6770(5) 0.7269(5) 0.7374(3) 0.0489(13) Uani 1 1 d . . .
N31 N 0.2717(5) 0.7144(4) 0.6705(3) 0.0395(11) Uani 1 1 d . . .
C41 C 0.8872(5) 1.0056(4) 0.8849(3) 0.0322(11) Uani 1 1 d . . .
N1 N 0.7127(6) 0.8282(5) 0.6290(4) 0.0583(16) Uani 1 1 d D U .
C42 C 1.0118(6) 1.0688(5) 0.8842(4) 0.0407(13) Uani 1 1 d . . .
H42 H 1.0921 1.0455 0.8926 0.049 Uiso 1 1 calc R U .
C32 C 0.3267(6) 0.6633(5) 0.6028(3) 0.0395(14) Uani 1 1 d . . .
C26 C 0.2282(6) 0.9821(4) 0.7185(4) 0.0405(13) Uani 1 1 d . . .
H26 H 0.1648 0.9488 0.7448 0.049 Uiso 1 1 calc R U .
C45 C 0.7790(6) 1.1340(4) 0.8578(4) 0.0406(14) Uani 1 1 d . . .
H45 H 0.6994 1.1577 0.8489 0.049 Uiso 1 1 calc R U .
C25 C 0.1867(7) 1.0484(5) 0.6817(4) 0.0506(16) Uani 1 1 d . . .
H25 H 0.0985 1.0626 0.6842 0.061 Uiso 1 1 calc R U .
C24 C 0.2792(7) 1.0933(5) 0.6410(4) 0.0503(16) Uani 1 1 d . . .
H24 H 0.2537 1.1377 0.6140 0.060 Uiso 1 1 calc R U .
C21 C 0.6675(6) 1.0076(5) 0.6413(4) 0.0449(14) Uani 1 1 d . . .
H21A H 0.7075 1.0868 0.6641 0.054 Uiso 1 1 calc R U .
H21B H 0.6293 0.9886 0.5852 0.054 Uiso 1 1 calc R U .
C23 C 0.4065(7) 1.0740(5) 0.6394(4) 0.0423(14) Uani 1 1 d . . .
H23 H 0.4690 1.1039 0.6109 0.051 Uiso 1 1 calc R U .
C43 C 1.0175(6) 1.1653(5) 0.8713(4) 0.0516(17) Uani 1 1 d . . .
H43 H 1.1021 1.2094 0.8721 0.062 Uiso 1 1 calc R U .
C12 C 0.6017(7) 0.6272(6) 0.7201(3) 0.0480(17) Uani 1 1 d . . .
C16 C 0.3863(9) 0.5384(5) 0.7241(4) 0.061(2) Uani 1 1 d . . .
H16 H 0.2968 0.5408 0.7368 0.073 Uiso 1 1 calc R U .
C33 C 0.2570(8) 0.5595(5) 0.5469(4) 0.0534(18) Uani 1 1 d . . .
H33 H 0.2953 0.5222 0.4999 0.064 Uiso 1 1 calc R U .
C20 C 0.7736(6) 0.9422(6) 0.6431(4) 0.0516(17) Uani 1 1 d . . .
H20A H 0.8338 0.9445 0.6012 0.062 Uiso 1 1 calc R U .
H20B H 0.8282 0.9755 0.6959 0.062 Uiso 1 1 calc R U .
C36 C 0.1525(6) 0.6686(5) 0.6839(5) 0.061(2) Uani 1 1 d . . .
H36 H 0.1160 0.7049 0.7320 0.073 Uiso 1 1 calc R U .
C34 C 0.1356(8) 0.5154(5) 0.5622(5) 0.065(2) Uani 1 1 d . . .
H34 H 0.0884 0.4463 0.5256 0.078 Uiso 1 1 calc R U .
C44 C 0.9014(6) 1.1981(5) 0.8574(5) 0.0569(19) Uani 1 1 d . . .
H44 H 0.9053 1.2639 0.8477 0.068 Uiso 1 1 calc R U .
C15 C 0.4238(15) 0.4356(6) 0.6896(5) 0.096(4) Uani 1 1 d . . .
H15 H 0.3607 0.3694 0.6795 0.115 Uiso 1 1 calc R U .
C30 C 0.6470(10) 0.7687(7) 0.5466(4) 0.092(3) Uani 1 1 d D . .
H30A H 0.7146 0.7393 0.5111 0.111 Uiso 1 1 calc R U .
H30B H 0.6114 0.8203 0.5271 0.111 Uiso 1 1 calc R U .
C35 C 0.0795(7) 0.5691(5) 0.6300(6) 0.073(3) Uani 1 1 d . . .
H35 H -0.0071 0.5391 0.6398 0.087 Uiso 1 1 calc R U .
C31 C 0.5345(10) 0.6761(6) 0.5412(4) 0.073(3) Uani 1 1 d . . .
H31A H 0.4848 0.6443 0.4868 0.088 Uiso 1 1 calc R U .
H31B H 0.5700 0.6179 0.5523 0.088 Uiso 1 1 calc R U .
C46 C 0.9940(6) 0.8703(6) 0.9043(5) 0.0540(17) Uani 1 1 d . . .
H46A H 1.0360 0.8599 0.8544 0.081 Uiso 1 1 calc R U .
H46B H 0.9717 0.8002 0.9117 0.081 Uiso 1 1 calc R U .
H46C H 1.0564 0.9231 0.9498 0.081 Uiso 1 1 calc R U .
C13 C 0.6400(12) 0.5251(8) 0.6843(4) 0.084(3) Uani 1 1 d . . .
H13 H 0.7288 0.5232 0.6701 0.100 Uiso 1 1 calc R U .
C11 C 0.8067(8) 0.7425(10) 0.7104(5) 0.087(3) Uani 1 1 d D U .
H11A H 0.8666 0.8045 0.7531 0.104 Uiso 1 1 calc R U .
H11B H 0.8438 0.6762 0.7024 0.104 Uiso 1 1 calc R U .
C14 C 0.5544(18) 0.4337(10) 0.6708(5) 0.115(6) Uani 1 1 d . . .
H14 H 0.5817 0.3658 0.6481 0.138 Uiso 1 1 calc R U .
C10 C 0.8090(10) 0.7636(10) 0.6378(7) 0.109(3) Uani 1 1 d D U .
H10A H 0.7904 0.6929 0.5917 0.131 Uiso 1 1 calc R U .
H10B H 0.9003 0.8027 0.6357 0.131 Uiso 1 1 calc R U .
O200 O 0.7154(6) 0.4685(5) 1.0720(5) 0.0994(15) Uani 1 1 d . . .
C200 C 0.7301(10) 0.3633(7) 1.0669(8) 0.0994(15) Uani 1 1 d . . .
H20C H 0.7107 0.3108 1.0106 0.119 Uiso 1 1 calc R U .
H20D H 0.6689 0.3363 1.1004 0.119 Uiso 1 1 calc R U .
C203 C 0.8138(10) 0.5477(7) 1.1157(8) 0.0994(15) Uani 1 1 d . . .
H20E H 0.7797 0.6001 1.1615 0.119 Uiso 1 1 calc R U .
H20F H 0.8574 0.5877 1.0830 0.119 Uiso 1 1 calc R U .
O100 O 0.6490(4) 0.7054(3) 1.0109(2) 0.0325(8) Uani 1 1 d . . .
O101 O 0.4521(4) 0.6948(3) 1.1152(2) 0.0344(8) Uani 1 1 d . . .
O102 O 0.3524(4) 0.4867(3) 1.1243(2) 0.0375(9) Uani 1 1 d . . .
C201 C 0.8680(10) 0.3775(7) 1.0962(7) 0.0994(15) Uani 1 1 d . . .
H20G H 0.9233 0.3558 1.0510 0.119 Uiso 1 1 calc R U .
H20H H 0.8760 0.3327 1.1293 0.119 Uiso 1 1 calc R U .
C202 C 0.9114(10) 0.4955(7) 1.1454(7) 0.0994(15) Uani 1 1 d . . .
H20I H 1.0043 0.5237 1.1371 0.119 Uiso 1 1 calc R U .
H20J H 0.9070 0.5091 1.2033 0.119 Uiso 1 1 calc R U .
C100 C 0.5985(6) 0.7981(4) 1.0569(4) 0.0367(13) Uani 1 1 d . . .
H10C H 0.5190 0.8036 1.0263 0.044 Uiso 1 1 calc R U .
H10D H 0.6677 0.8654 1.0683 0.044 Uiso 1 1 calc R U .
C104 C 0.6758(6) 0.7060(4) 0.9335(4) 0.0371(13) Uani 1 1 d . . .
H10E H 0.7345 0.7762 0.9386 0.045 Uiso 1 1 calc R U .
H10F H 0.5910 0.6972 0.9009 0.045 Uiso 1 1 calc R U .
C101 C 0.5608(6) 0.7872(4) 1.1332(4) 0.0383(13) Uani 1 1 d . . .
H10G H 0.6386 0.7768 1.1622 0.046 Uiso 1 1 calc R U .
H10H H 0.5330 0.8545 1.1680 0.046 Uiso 1 1 calc R U .
C105 C 0.2564(6) 0.3869(4) 1.1060(4) 0.0387(13) Uani 1 1 d . . .
H10I H 0.1796 0.3845 1.0695 0.046 Uiso 1 1 calc R U .
H10J H 0.2221 0.3817 1.1558 0.046 Uiso 1 1 calc R U .
C102 C 0.4095(6) 0.6801(5) 1.1857(3) 0.0405(13) Uani 1 1 d . . .
H10K H 0.3780 0.7456 1.2202 0.049 Uiso 1 1 calc R U .
H10L H 0.4853 0.6697 1.2164 0.049 Uiso 1 1 calc R U .
C103 C 0.2973(6) 0.5810(5) 1.1616(4) 0.0407(13) Uani 1 1 d . . .
H10M H 0.2550 0.5763 1.2096 0.049 Uiso 1 1 calc R U .
H10N H 0.2279 0.5860 1.1238 0.049 Uiso 1 1 calc R U .
O300 O 0.7913(9) 0.2676(7) 0.6222(5) 0.1153(17) Uani 1 1 d . . .
C301 C 0.8762(13) 0.2159(11) 0.5019(7) 0.1153(17) Uani 1 1 d . . .
H30C H 0.9030 0.2850 0.4923 0.138 Uiso 1 1 calc R U .
H30D H 0.8679 0.1530 0.4505 0.138 Uiso 1 1 calc R U .
C300 C 0.7556(13) 0.2130(11) 0.5399(7) 0.1153(17) Uani 1 1 d . . .
H30E H 0.6938 0.2494 0.5198 0.138 Uiso 1 1 calc R U .
H30F H 0.7100 0.1363 0.5283 0.138 Uiso 1 1 calc R U .
C302 C 0.9724(13) 0.2085(11) 0.5646(7) 0.1153(17) Uani 1 1 d . . .
H30G H 0.9678 0.1316 0.5592 0.138 Uiso 1 1 calc R U .
H30H H 1.0657 0.2416 0.5607 0.138 Uiso 1 1 calc R U .
C303 C 0.9255(14) 0.2706(11) 0.6398(8) 0.1153(17) Uani 1 1 d . . .
H30I H 0.9367 0.2373 0.6804 0.138 Uiso 1 1 calc R U .
H30J H 0.9767 0.3471 0.6612 0.138 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'
K K 0.2009 0.2494 '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'
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 N30 132.64(16) . .
O1 U1 N10 109.74(15) . .
N30 U1 N10 86.92(18) . .
O1 U1 N20 120.88(14) . .
N30 U1 N20 84.78(16) . .
N10 U1 N20 117.25(17) . .
O1 U1 N2 65.72(12) . .
N30 U1 N2 161.64(16) . .
N10 U1 N2 85.51(17) . .
N20 U1 N2 83.87(14) . .
O1 U1 N31 80.48(14) . .
N30 U1 N31 52.54(17) . .
N10 U1 N31 113.39(18) . .
N20 U1 N31 109.46(16) . .
N2 U1 N31 145.54(14) . .
O1 U1 N21 81.00(13) . .
N30 U1 N21 88.26(15) . .
N10 U1 N21 168.65(16) . .
N20 U1 N21 52.00(15) . .
N2 U1 N21 96.03(13) . .
N31 U1 N21 71.16(14) . .
O1 U1 N11 80.25(14) . .
N30 U1 N11 76.63(15) . .
N10 U1 N11 51.70(18) . .
N20 U1 N11 158.46(15) . .
N2 U1 N11 111.03(13) . .
N31 U1 N11 67.33(15) . .
N21 U1 N11 136.59(15) . .
O1 U1 N1 164.03(15) . .
N30 U1 N1 62.21(18) . .
N10 U1 N1 60.92(16) . .
N20 U1 N1 60.42(15) . .
N2 U1 N1 99.56(16) . .
N31 U1 N1 114.73(17) . .
N21 U1 N1 107.77(15) . .
N11 U1 N1 100.63(16) . .
O1 U1 C32 106.43(16) . .
N30 U1 C32 26.26(18) . .
N10 U1 C32 96.03(18) . .
N20 U1 C32 102.30(16) . .
N2 U1 C32 171.97(16) . .
N31 U1 C32 27.35(17) . .
N21 U1 C32 84.02(14) . .
N11 U1 C32 64.59(15) . .
N1 U1 C32 88.04(19) . .
O1 U1 C12 100.34(15) . .
N30 U1 C12 75.41(16) . .
N10 U1 C12 25.9(2) . .
N20 U1 C12 136.77(17) . .
N2 U1 C12 103.60(15) . .
N31 U1 C12 88.35(18) . .
N21 U1 C12 159.06(18) . .
N11 U1 C12 26.99(18) . .
N1 U1 C12 76.36(17) . .
C32 U1 C12 75.52(17) . .
O1 U1 C22 104.24(13) . .
N30 U1 C22 82.60(15) . .
N10 U1 C22 141.84(17) . .
N20 U1 C22 25.43(15) . .
N2 U1 C22 93.13(13) . .
N31 U1 C22 88.61(15) . .
N21 U1 C22 27.00(14) . .
N11 U1 C22 154.71(14) . .
N1 U1 C22 81.87(15) . .
C32 U1 C22 90.51(14) . .
C12 U1 C22 154.37(14) . .
O200 K1 O200 180.0 2_667 .
O200 K1 O102 89.3(2) 2_667 .
O200 K1 O102 90.7(2) . .
O200 K1 O102 90.7(2) 2_667 2_667
O200 K1 O102 89.3(2) . 2_667
O102 K1 O102 180.0 . 2_667
O200 K1 O101 77.94(17) 2_667 .
O200 K1 O101 102.06(17) . .
O102 K1 O101 61.23(11) . .
O102 K1 O101 118.77(11) 2_667 .
O200 K1 O101 102.06(17) 2_667 2_667
O200 K1 O101 77.94(17) . 2_667
O102 K1 O101 118.77(11) . 2_667
O102 K1 O101 61.23(11) 2_667 2_667
O101 K1 O101 180.0 . 2_667
O200 K1 O100 91.19(15) 2_667 .
O200 K1 O100 88.81(15) . .
O102 K1 O100 119.17(11) . .
O102 K1 O100 60.83(11) 2_667 .
O101 K1 O100 59.55(11) . .
O101 K1 O100 120.45(11) 2_667 .
O200 K1 O100 88.81(15) 2_667 2_667
O200 K1 O100 91.19(15) . 2_667
O102 K1 O100 60.83(11) . 2_667
O102 K1 O100 119.17(11) 2_667 2_667
O101 K1 O100 120.45(11) . 2_667
O101 K1 O100 59.55(11) 2_667 2_667
O100 K1 O100 180.0 . 2_667
C1 O1 U1 126.4(3) . .
C2 N2 C40 117.4(4) . .
C2 N2 U1 117.2(3) . .
C40 N2 U1 125.2(3) . .
C1 C3 C2 121.4(4) . 2_677
N2 C2 C3 127.1(4) . 2_677
N2 C2 C1 114.2(4) . .
C3 C2 C1 118.7(4) 2_677 .
C45 C40 C41 117.0(5) . .
C45 C40 N2 120.6(5) . .
C41 C40 N2 122.3(4) . .
O1 C1 C3 123.7(4) . .
O1 C1 C2 116.4(4) . .
C3 C1 C2 119.9(4) . .
C41 O2 C46 116.8(4) . .
C26 N21 C22 119.5(5) . .
C26 N21 U1 146.7(4) . .
C22 N21 U1 92.2(3) . .
C22 N20 C21 118.9(5) . .
C22 N20 U1 103.2(3) . .
C21 N20 U1 132.3(4) . .
C16 N11 C12 119.2(6) . .
C16 N11 U1 144.8(4) . .
C12 N11 U1 89.9(4) . .
C32 N30 C31 121.0(5) . .
C32 N30 U1 102.0(3) . .
C31 N30 U1 127.9(5) . .
N20 C22 N21 110.9(5) . .
N20 C22 C23 129.6(5) . .
N21 C22 C23 119.4(5) . .
N20 C22 U1 51.4(3) . .
N21 C22 U1 60.8(3) . .
C23 C22 U1 168.8(4) . .
C12 N10 C11 121.7(7) . .
C12 N10 U1 101.7(4) . .
C11 N10 U1 126.2(5) . .
C36 N31 C32 119.9(5) . .
C36 N31 U1 144.6(5) . .
C32 N31 U1 90.4(3) . .
O2 C41 C42 122.6(5) . .
O2 C41 C40 116.3(4) . .
C42 C41 C40 121.1(5) . .
C10 N1 C20 113.7(7) . .
C10 N1 C30 104.0(8) . .
C20 N1 C30 112.4(6) . .
C10 N1 U1 112.3(4) . .
C20 N1 U1 106.6(4) . .
C30 N1 U1 107.8(4) . .
C43 C42 C41 119.5(5) . .
N30 C32 N31 110.8(5) . .
N30 C32 C33 129.3(6) . .
N31 C32 C33 119.8(6) . .
N30 C32 U1 51.7(3) . .
N31 C32 U1 62.3(3) . .
C33 C32 U1 162.3(4) . .
N21 C26 C25 123.6(6) . .
C40 C45 C44 122.7(6) . .
C26 C25 C24 117.5(6) . .
C23 C24 C25 120.5(6) . .
N20 C21 C20 108.3(5) . .
C24 C23 C22 119.5(6) . .
C44 C43 C42 120.4(5) . .
N10 C12 N11 112.0(5) . .
N10 C12 C13 127.7(8) . .
N11 C12 C13 120.4(8) . .
N10 C12 U1 52.4(3) . .
N11 C12 U1 63.1(3) . .
C13 C12 U1 160.9(4) . .
N11 C16 C15 121.1(9) . .
C34 C33 C32 118.7(7) . .
N1 C20 C21 111.1(5) . .
N31 C36 C35 122.1(7) . .
C33 C34 C35 120.9(6) . .
C43 C44 C45 119.2(6) . .
C14 C15 C16 118.6(9) . .
N1 C30 C31 112.5(6) . .
C34 C35 C36 118.4(7) . .
N30 C31 C30 106.7(6) . .
C14 C13 C12 120.5(11) . .
C10 C11 N10 114.8(7) . .
C13 C14 C15 120.2(9) . .
C11 C10 N1 113.9(7) . .
C203 O200 C200 114.3(6) . .
C203 O200 K1 123.9(5) . .
C200 O200 K1 121.9(5) . .
O200 C200 C201 104.7(7) . .
O200 C203 C202 106.7(7) . .
C100 O100 C104 112.0(4) . .
C100 O100 K1 116.2(3) . .
C104 O100 K1 111.1(3) . .
C102 O101 C101 111.8(4) . .
C102 O101 K1 112.3(3) . .
C101 O101 K1 114.1(3) . .
C103 O102 C105 112.7(4) . .
C103 O102 K1 113.2(3) . .
C105 O102 K1 115.1(3) . .
C200 C201 C202 105.4(8) . .
C201 C202 C203 104.0(7) . .
O100 C100 C101 109.2(4) . .
O100 C104 C105 107.7(4) . 2_667
O101 C101 C100 108.6(4) . .
O102 C105 C104 108.1(5) . 2_667
O101 C102 C103 108.5(5) . .
O102 C103 C102 108.0(5) . .
C303 O300 C300 109.2(9) . .
C300 C301 C302 100.4(9) . .
O300 C300 C301 107.2(12) . .
C303 C302 C301 103.1(10) . .
O300 C303 C302 106.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.263(3) .
U1 N30 2.372(4) .
U1 N10 2.425(5) .
U1 N20 2.425(4) .
U1 N2 2.505(4) .
U1 N31 2.617(5) .
U1 N21 2.640(4) .
U1 N11 2.672(5) .
U1 N1 2.901(5) .
U1 C32 2.956(6) .
U1 C12 2.995(6) .
U1 C22 3.021(5) .
K1 O200 2.677(6) 2_667
K1 O200 2.677(6) .
K1 O102 2.768(4) .
K1 O102 2.768(4) 2_667
K1 O101 2.823(3) .
K1 O101 2.823(3) 2_667
K1 O100 2.824(3) .
K1 O100 2.824(3) 2_667
O1 C1 1.321(6) .
N2 C2 1.360(6) .
N2 C40 1.425(6) .
C3 C1 1.388(6) .
C3 C2 1.409(6) 2_677
C2 C3 1.409(6) 2_677
C2 C1 1.449(7) .
C40 C45 1.379(7) .
C40 C41 1.401(7) .
O2 C41 1.372(6) .
O2 C46 1.429(7) .
N21 C26 1.327(7) .
N21 C22 1.373(7) .
N20 C22 1.332(7) .
N20 C21 1.455(7) .
N11 C16 1.327(8) .
N11 C12 1.359(8) .
N30 C32 1.337(8) .
N30 C31 1.450(8) .
C22 C23 1.419(8) .
N10 C12 1.335(9) .
N10 C11 1.428(9) .
N31 C36 1.328(8) .
N31 C32 1.358(8) .
C41 C42 1.395(8) .
N1 C10 1.456(7) .
N1 C20 1.465(9) .
N1 C30 1.472(8) .
C42 C43 1.379(9) .
C32 C33 1.427(8) .
C26 C25 1.388(9) .
C45 C44 1.382(8) .
C25 C24 1.391(10) .
C24 C23 1.365(9) .
C21 C20 1.511(9) .
C43 C44 1.376(9) .
C12 C13 1.417(9) .
C16 C15 1.419(13) .
C33 C34 1.353(11) .
C36 C35 1.392(9) .
C34 C35 1.374(12) .
C15 C14 1.384(17) .
C30 C31 1.501(11) .
C13 C14 1.306(18) .
C11 C10 1.424(8) .
O200 C203 1.310(10) .
O200 C200 1.410(10) .
C200 C201 1.438(12) .
C203 C202 1.494(11) .
O100 C100 1.416(6) .
O100 C104 1.424(7) .
O101 C102 1.415(7) .
O101 C101 1.434(7) .
O102 C103 1.423(7) .
O102 C105 1.429(7) .
C201 C202 1.481(12) .
C100 C101 1.480(8) .
C104 C105 1.494(8) 2_667
C105 C104 1.494(8) 2_667
C102 C103 1.505(9) .
O300 C303 1.382(14) .
O300 C300 1.393(15) .
C301 C300 1.425(15) .
C301 C302 1.505(16) .
C302 C303 1.456(15) .
