#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:49:42 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133014.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_4133014
loop_
_publ_author_name
'Faizova, Radmila'
'Scopelliti, Rosario'
'Chauvin, Anne-Sophie'
'Mazzanti, Marinella'
_publ_section_title
;
 Synthesis and Characterization of a Water Stable Uranyl(V) Complex.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13554
_journal_page_last               13557
_journal_paper_doi               10.1021/jacs.8b07885
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C16 H15 N3 O6 U, C20 H30 Co, 4(C5 H5 N)'
_chemical_formula_sum            'C56 H65 Co N7 O6 U'
_chemical_formula_weight         1229.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-05 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3320(5)
_cell_length_b                   20.4637(7)
_cell_length_c                   18.2836(5)
_cell_measurement_reflns_used    14710
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.3500
_cell_measurement_theta_min      3.8980
_cell_volume                     5362.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10.1 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -62.00  31.00   1.00    5.00    --  -40.41  57.00  90.00   93
  2  ω     12.00  39.00   1.00    5.00    --   40.41 -99.00 150.00   27
  3  ω     51.00  85.00   1.00    5.00    --   40.41-125.00  30.00   34
  4  ω     79.00 117.00   1.00   20.00    --  107.03-125.00  30.00   38
  5  ω     63.00 108.00   1.00   20.00    --  107.03 -94.00-120.00   45
  6  ω     75.00 121.00   1.00   20.00    --  107.03-125.00-180.00   46
  7  ω     36.00 126.00   1.00   20.00    --  107.03 -61.00-120.00   90
  8  ω     79.00 149.00   1.00   20.00    --  107.03  30.00-150.00   70
  9  ω    132.00 159.00   1.00   20.00    --  107.03 125.00  60.00   27
 10  ω    139.00 168.00   1.00   20.00    --  107.03  45.00 150.00   29
 11  ω     81.00 126.00   1.00   20.00    --  107.03  45.00 150.00   45
 12  ω     41.00 134.00   1.00   20.00    --  107.03 -61.00 120.00   93
 13  ω     32.00 132.00   1.00   20.00    --  107.03 -30.00 -30.00  100
 14  ω     34.00 140.00   1.00   20.00    --  107.03 -77.00   0.00  106
 15  ω     25.00 153.00   1.00   20.00    --  107.03 -15.00-180.00  128
 16  ω      1.00  81.00   1.00    5.00    --   40.41 -99.00-180.00   80
 17  ω   -115.00 -21.00   1.00    5.00    --  -40.41 -38.00 -60.00   94
 18  ω   -113.00 -22.00   1.00    5.00    --  -40.41 -38.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.792
_diffrn_reflns_theta_min         3.241
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.302
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.111
_refine_diff_density_max         7.794
_refine_diff_density_min         -3.065
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1176P)²+68.6276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9024
_reflns_number_total             9930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07885_si_004.cif
_cod_data_source_block           RF191
_cod_database_code               4133014
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.367
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.18263(4) 0.250000 0.79606(3) 0.0400(2) Uani 1 2 d S T P . .
O1 O 0.2661(8) 0.250000 0.8720(6) 0.046(3) Uani 1 2 d S T P . .
O2 O 0.1040(9) 0.250000 0.7164(7) 0.050(3) Uani 1 2 d S T P . .
O3 O 0.0993(8) 0.3434(7) 0.8426(8) 0.081(3) Uani 1 1 d . U . . .
O4 O 0.0657(16) 0.4494(9) 0.8426(12) 0.144(6) Uani 1 1 d . U . . .
N1 N 0.2463(8) 0.3612(5) 0.7628(6) 0.081(3) Uani 1 1 d G U . . .
C6 C 0.3272(8) 0.3677(7) 0.7215(7) 0.100(4) Uani 1 1 d G U . . .
C5 C 0.3568(9) 0.4292(9) 0.6992(7) 0.121(5) Uani 1 1 d G U . . .
H5 H 0.412085 0.433636 0.671017 0.145 Uiso 1 1 calc R U . . .
C4 C 0.3055(13) 0.4843(6) 0.7183(9) 0.131(5) Uani 1 1 d G U . . .
H4 H 0.325780 0.526378 0.703085 0.158 Uiso 1 1 calc R U . . .
C3 C 0.2246(12) 0.4779(5) 0.7596(9) 0.118(5) Uani 1 1 d G U . . .
H3 H 0.189591 0.515514 0.772621 0.142 Uiso 1 1 calc R U . . .
C2 C 0.1950(8) 0.4163(7) 0.7819(7) 0.093(3) Uani 1 1 d G U . . .
N2 N 0.3280(12) 0.250000 0.7017(10) 0.083(4) Uani 1 2 d S TU P . .
C1 C 0.1107(16) 0.4015(11) 0.8256(13) 0.094(4) Uani 1 1 d . U . . .
C7 C 0.3839(14) 0.3073(14) 0.7140(11) 0.100(4) Uani 1 1 d . U . . .
H7A H 0.427885 0.312702 0.672713 0.121 Uiso 1 1 calc R U . . .
H7B H 0.421159 0.301057 0.759075 0.121 Uiso 1 1 calc R U . . .
C8 C 0.2849(16) 0.250000 0.6273(11) 0.086(5) Uani 1 2 d S TU P . .
H8A H 0.244217 0.288954 0.623452 0.104 Uiso 0.5 1 calc R U P . .
H8B H 0.244217 0.211046 0.623452 0.104 Uiso 0.5 1 calc R U P . .
C9 C 0.351(2) 0.250000 0.5617(15) 0.112(9) Uani 1 2 d S TU P . .
H9A H 0.319465 0.231311 0.519147 0.168 Uiso 0.5 1 calc R U P A -1
H9B H 0.406536 0.223749 0.573288 0.168 Uiso 0.5 1 calc R U P A -1
H9C H 0.370326 0.294939 0.550773 0.168 Uiso 0.5 1 calc R U P A -1
Co1 Co 0.000000 0.500000 0.500000 0.0464(6) Uani 1 2 d S . P . .
C10 C 0.0859(11) 0.4193(7) 0.4988(8) 0.058(3) Uani 1 1 d . U . . .
C11 C 0.0203(11) 0.4154(7) 0.5569(7) 0.053(3) Uani 1 1 d . U . . .
C12 C -0.0717(11) 0.4166(7) 0.5271(7) 0.052(3) Uani 1 1 d . U . . .
C13 C -0.0621(12) 0.4221(7) 0.4487(8) 0.058(3) Uani 1 1 d . U . . .
C14 C 0.0326(13) 0.4237(7) 0.4327(8) 0.060(3) Uani 1 1 d . U . . .
C15 C 0.1917(13) 0.4175(10) 0.5061(13) 0.085(5) Uani 1 1 d . U . . .
H15A H 0.211053 0.445626 0.546681 0.127 Uiso 1 1 calc R U . . .
H15B H 0.220250 0.433060 0.460592 0.127 Uiso 1 1 calc R U . . .
H15C H 0.211998 0.372517 0.515617 0.127 Uiso 1 1 calc R U . . .
C16 C 0.0441(16) 0.4072(9) 0.6369(8) 0.073(5) Uani 1 1 d . U . . .
H16A H -0.007354 0.423712 0.666945 0.110 Uiso 1 1 calc R U . . .
H16B H 0.101103 0.431689 0.648138 0.110 Uiso 1 1 calc R U . . .
H16C H 0.054094 0.360756 0.647553 0.110 Uiso 1 1 calc R U . . .
C17 C -0.1599(12) 0.4120(8) 0.5687(10) 0.066(4) Uani 1 1 d . U . . .
H17A H -0.211249 0.429014 0.538902 0.100 Uiso 1 1 calc R U . . .
H17B H -0.154630 0.437837 0.613695 0.100 Uiso 1 1 calc R U . . .
H17C H -0.172141 0.366265 0.581200 0.100 Uiso 1 1 calc R U . . .
C18 C -0.1411(15) 0.4216(9) 0.3945(10) 0.078(5) Uani 1 1 d . U . . .
H18A H -0.125009 0.449319 0.352646 0.118 Uiso 1 1 calc R U . . .
H18B H -0.197704 0.438484 0.417968 0.118 Uiso 1 1 calc R U . . .
H18C H -0.152092 0.376830 0.377705 0.118 Uiso 1 1 calc R U . . .
C19 C 0.0725(17) 0.4261(10) 0.3566(9) 0.084(5) Uani 1 1 d . U . . .
H19A H 0.139064 0.436767 0.359076 0.125 Uiso 1 1 calc R U . . .
H19B H 0.039852 0.459561 0.328057 0.125 Uiso 1 1 calc R U . . .
H19C H 0.064515 0.383416 0.332986 0.125 Uiso 1 1 calc R U . . .
N3 N 0.5924(11) 0.3650(7) 0.3432(7) 0.098(4) Uani 1 1 d G U . . .
C20 C 0.5259(11) 0.4124(7) 0.3592(8) 0.108(5) Uani 1 1 d G U . . .
H20 H 0.496441 0.435745 0.320652 0.130 Uiso 1 1 calc R U . . .
C21 C 0.5026(11) 0.4257(7) 0.4315(9) 0.112(5) Uani 1 1 d G U . . .
H21 H 0.457212 0.458041 0.442354 0.134 Uiso 1 1 calc R U . . .
C22 C 0.5458(13) 0.3915(7) 0.4878(7) 0.107(5) Uani 1 1 d G U . . .
H22 H 0.529849 0.400571 0.537224 0.128 Uiso 1 1 calc R U . . .
C23 C 0.6122(11) 0.3441(7) 0.4719(8) 0.103(5) Uani 1 1 d G U . . .
H23 H 0.641716 0.320805 0.510393 0.123 Uiso 1 1 calc R U . . .
C24 C 0.6355(10) 0.3309(6) 0.3996(9) 0.098(4) Uani 1 1 d G U . . .
H24 H 0.680946 0.298508 0.388692 0.118 Uiso 1 1 calc R U . . .
N4 N 0.292(2) 0.3398(12) 0.3229(16) 0.109(7) Uani 0.5 1 d G U P B -1
C25 C 0.355(2) 0.3067(15) 0.3677(14) 0.109(8) Uani 0.5 1 d G U P B -1
H25 H 0.383211 0.328633 0.407548 0.131 Uiso 0.5 1 calc R U P B -1
C26 C 0.375(2) 0.2414(15) 0.3541(14) 0.107(7) Uani 0.5 1 d G U P B -1
H26 H 0.417743 0.218744 0.384748 0.129 Uiso 0.5 1 calc R U P B -1
C27 C 0.333(2) 0.2092(12) 0.2958(16) 0.111(8) Uani 0.5 1 d G U P B -1
H27 H 0.347059 0.164615 0.286568 0.134 Uiso 0.5 1 calc R U P B -1
C28 C 0.271(2) 0.2424(15) 0.2510(13) 0.109(7) Uani 0.5 1 d G U P B -1
H28 H 0.241842 0.220376 0.211186 0.131 Uiso 0.5 1 calc R U P B -1
C29 C 0.250(2) 0.3076(16) 0.2646(15) 0.105(7) Uani 0.5 1 d G U P B -1
H29 H 0.207309 0.330265 0.233984 0.126 Uiso 0.5 1 calc R U P B -1
N5 N -0.0563(14) 0.2421(19) 0.5135(12) 0.089(6) Uani 0.5 1 d G U P C -1
C30 C 0.0361(16) 0.244(2) 0.5367(10) 0.088(6) Uani 0.5 1 d G U P C -1
H30 H 0.050407 0.239392 0.587176 0.105 Uiso 0.5 1 calc R U P C -1
C34 C 0.1074(11) 0.253(2) 0.4861(14) 0.090(6) Uani 0.5 1 d G U P C -1
H34 H 0.170451 0.253948 0.501973 0.108 Uiso 0.5 1 calc R U P C -1
C33 C 0.0864(14) 0.2594(17) 0.4123(12) 0.087(7) Uani 0.5 1 d G U P C -1
H33 H 0.135097 0.265301 0.377674 0.104 Uiso 0.5 1 calc R U P C -1
C32 C -0.0059(17) 0.2575(18) 0.3890(10) 0.086(6) Uani 0.5 1 d G U P C -1
H32 H -0.020302 0.262099 0.338577 0.103 Uiso 0.5 1 calc R U P C -1
C31 C -0.0773(11) 0.249(2) 0.4397(13) 0.086(5) Uani 0.5 1 d G U P C -1
H31 H -0.140347 0.247543 0.423780 0.103 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -13 -2 0.2346
-7 -7 5 0.1324
9 -1 -1 0.0783
9 2 -1 0.0508
8 -4 5 0.1096
-6 0 9 0.0457
-7 0 -7 0.0432
-2 -3 -11 0.0951
8 1 5 0.0598
5 0 10 0.0589
3 -7 10 0.1413
1 0 -12 0.0478
-3 7 -10 0.1245
8 -3 -6 0.0990
-9 -1 3 0.0609
-6 8 6 0.1265
3 12 -3 0.2098
3 10 7 0.1830
1 -13 2 0.2428
9 -2 -1 0.0875
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 177.0(6) . .
O1 U1 O3 93.2(4) . 7_565
O2 U1 O3 88.6(4) . 7_565
O1 U1 O3 93.2(4) . .
O2 U1 O3 88.6(4) . .
O3 U1 O3 105.0(8) 7_565 .
O1 U1 N1 87.0(3) . .
O2 U1 N1 91.8(3) . .
O3 U1 N1 168.2(5) 7_565 .
O3 U1 N1 63.2(5) . .
O1 U1 N1 87.0(3) . 7_565
O2 U1 N1 91.8(3) . 7_565
O3 U1 N1 63.2(5) 7_565 7_565
O3 U1 N1 168.2(5) . 7_565
N1 U1 N1 128.6(7) . 7_565
O1 U1 N2 88.9(6) . .
O2 U1 N2 88.1(6) . .
O3 U1 N2 127.4(4) 7_565 .
O3 U1 N2 127.4(4) . .
N1 U1 N2 64.4(3) . .
N1 U1 N2 64.4(3) 7_565 .
C1 O3 U1 127.4(16) . .
C6 N1 C2 120.0 . .
C6 N1 U1 121.2(7) . .
C2 N1 U1 118.7(7) . .
C5 C6 N1 120.0 . .
C5 C6 C7 124.0(13) . .
N1 C6 C7 115.3(13) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C2 N1 120.0 . .
C3 C2 C1 126.4(13) . .
N1 C2 C1 113.6(13) . .
C7 N2 C7 109(2) . 7_565
C7 N2 C8 111.9(12) . .
C7 N2 C8 111.9(12) 7_565 .
C7 N2 U1 109.2(13) . .
C7 N2 U1 109.2(13) 7_565 .
C8 N2 U1 105.1(12) . .
O4 C1 O3 130(3) . .
O4 C1 C2 114(3) . .
O3 C1 C2 116.0(19) . .
N2 C7 C6 112.8(15) . .
N2 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
N2 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
N2 C8 C9 117(2) . .
N2 C8 H8A 108.0 . .
C9 C8 H8A 108.0 . .
N2 C8 H8B 108.0 . .
C9 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 Co1 C11 180.0 5_566 .
C11 Co1 C14 68.0(6) 5_566 5_566
C11 Co1 C14 112.0(6) . 5_566
C11 Co1 C14 112.0(6) 5_566 .
C11 Co1 C14 68.0(6) . .
C14 Co1 C14 180.0 5_566 .
C11 Co1 C13 68.7(6) 5_566 5_566
C11 Co1 C13 111.3(6) . 5_566
C14 Co1 C13 39.6(7) 5_566 5_566
C14 Co1 C13 140.4(7) . 5_566
C11 Co1 C13 111.3(6) 5_566 .
C11 Co1 C13 68.7(6) . .
C14 Co1 C13 140.4(7) 5_566 .
C14 Co1 C13 39.6(7) . .
C13 Co1 C13 180.0(9) 5_566 .
C11 Co1 C12 40.8(6) 5_566 5_566
C11 Co1 C12 139.2(6) . 5_566
C14 Co1 C12 67.9(6) 5_566 5_566
C14 Co1 C12 112.1(6) . 5_566
C13 Co1 C12 41.2(5) 5_566 5_566
C13 Co1 C12 138.8(5) . 5_566
C11 Co1 C12 139.2(6) 5_566 .
C11 Co1 C12 40.8(6) . .
C14 Co1 C12 112.1(6) 5_566 .
C14 Co1 C12 67.9(6) . .
C13 Co1 C12 138.8(5) 5_566 .
C13 Co1 C12 41.2(5) . .
C12 Co1 C12 180.0 5_566 .
C11 Co1 C10 139.5(6) 5_566 .
C11 Co1 C10 40.5(6) . .
C14 Co1 C10 139.1(6) 5_566 .
C14 Co1 C10 40.9(6) . .
C13 Co1 C10 111.6(6) 5_566 .
C13 Co1 C10 68.4(6) . .
C12 Co1 C10 111.4(6) 5_566 .
C12 Co1 C10 68.6(6) . .
C11 Co1 C10 40.5(6) 5_566 5_566
C11 Co1 C10 139.5(6) . 5_566
C14 Co1 C10 40.9(6) 5_566 5_566
C14 Co1 C10 139.1(6) . 5_566
C13 Co1 C10 68.4(6) 5_566 5_566
C13 Co1 C10 111.6(6) . 5_566
C12 Co1 C10 68.6(6) 5_566 5_566
C12 Co1 C10 111.4(6) . 5_566
C10 Co1 C10 180.0 . 5_566
C11 C10 C14 106.4(14) . .
C11 C10 C15 126.3(16) . .
C14 C10 C15 127.3(16) . .
C11 C10 Co1 68.9(8) . .
C14 C10 Co1 68.9(8) . .
C15 C10 Co1 127.8(13) . .
C10 C11 C12 108.9(12) . .
C10 C11 C16 125.5(15) . .
C12 C11 C16 125.5(15) . .
C10 C11 Co1 70.5(8) . .
C12 C11 Co1 70.1(8) . .
C16 C11 Co1 128.4(12) . .
C11 C12 C13 107.0(14) . .
C11 C12 C17 126.3(13) . .
C13 C12 C17 126.8(15) . .
C11 C12 Co1 69.1(9) . .
C13 C12 Co1 69.4(9) . .
C17 C12 Co1 127.2(10) . .
C14 C13 C12 107.7(14) . .
C14 C13 C18 126.7(15) . .
C12 C13 C18 125.5(17) . .
C14 C13 Co1 69.8(10) . .
C12 C13 Co1 69.4(9) . .
C18 C13 Co1 129.2(11) . .
C13 C14 C10 110.0(13) . .
C13 C14 C19 124.5(16) . .
C10 C14 C19 125.4(17) . .
C13 C14 Co1 70.6(9) . .
C10 C14 Co1 70.2(8) . .
C19 C14 Co1 128.2(12) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C20 N3 C24 120.0 . .
C21 C20 N3 120.0 . .
C21 C20 H20 120.0 . .
N3 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 N3 120.0 . .
C23 C24 H24 120.0 . .
N3 C24 H24 120.0 . .
C25 N4 C29 120.0 . .
N4 C25 C26 120.0 . .
N4 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 N4 120.0 . .
C28 C29 H29 120.0 . .
N4 C29 H29 120.0 . .
C30 N5 C31 120.0 . .
N5 C30 C34 120.0 . .
N5 C30 H30 120.0 . .
C34 C30 H30 120.0 . .
C33 C34 C30 120.0 . .
C33 C34 H34 120.0 . .
C30 C34 H34 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C31 N5 120.0 . .
C32 C31 H31 120.0 . .
N5 C31 H31 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.833(11) .
U1 O2 1.842(11) .
U1 O3 2.409(12) 7_565
U1 O3 2.409(12) .
U1 N1 2.526(9) .
U1 N1 2.526(9) 7_565
U1 N2 2.706(18) .
O3 C1 1.24(3) .
O4 C1 1.21(3) .
N1 C6 1.3900 .
N1 C2 1.3900 .
C6 C5 1.3900 .
C6 C7 1.49(3) .
C5 C4 1.3900 .
C5 H5 0.9500 .
C4 C3 1.3900 .
C4 H4 0.9500 .
C3 C2 1.3900 .
C3 H3 0.9500 .
C2 C1 1.48(3) .
N2 C7 1.44(3) .
N2 C7 1.44(3) 7_565
N2 C8 1.49(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.53(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
Co1 C11 2.040(13) 5_566
Co1 C11 2.040(13) .
Co1 C14 2.043(14) 5_566
Co1 C14 2.043(14) .
Co1 C13 2.052(16) 5_566
Co1 C13 2.052(16) .
Co1 C12 2.054(15) 5_566
Co1 C12 2.054(15) .
Co1 C10 2.061(14) .
Co1 C10 2.061(14) 5_566
C10 C11 1.42(2) .
C10 C14 1.43(2) .
C10 C15 1.52(2) .
C11 C12 1.43(2) .
C11 C16 1.511(18) .
C12 C13 1.444(19) .
C12 C17 1.48(2) .
C13 C14 1.39(2) .
C13 C18 1.50(2) .
C14 C19 1.51(2) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
N3 C20 1.3900 .
N3 C24 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 H24 0.9500 .
N4 C25 1.3900 .
N4 C29 1.3900 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 H29 0.9500 .
N5 C30 1.3900 .
N5 C31 1.3900 .
C30 C34 1.3900 .
C30 H30 0.9500 .
C34 C33 1.3900 .
C34 H34 0.9500 .
C33 C32 1.3900 .
C33 H33 0.9500 .
C32 C31 1.3900 .
C32 H32 0.9500 .
C31 H31 0.9500 .
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
C2 N1 C6 C5 0.0 .
U1 N1 C6 C5 175.1(7) .
C2 N1 C6 C7 171.0(12) .
U1 N1 C6 C7 -13.9(11) .
N1 C6 C5 C4 0.0 .
C7 C6 C5 C4 -170.2(13) .
C6 C5 C4 C3 0.0 .
C5 C4 C3 C2 0.0 .
C4 C3 C2 N1 0.0 .
C4 C3 C2 C1 -179.8(13) .
C6 N1 C2 C3 0.0 .
U1 N1 C2 C3 -175.2(6) .
C6 N1 C2 C1 179.8(11) .
U1 N1 C2 C1 4.6(11) .
U1 O3 C1 O4 173.1(16) .
U1 O3 C1 C2 -11(2) .
C3 C2 C1 O4 0(2) .
N1 C2 C1 O4 179.8(14) .
C3 C2 C1 O3 -176.7(11) .
N1 C2 C1 O3 3.5(19) .
C7 N2 C7 C6 -165.1(10) 7_565
C8 N2 C7 C6 70(2) .
U1 N2 C7 C6 -45.7(17) .
C5 C6 C7 N2 -147.7(13) .
N1 C6 C7 N2 41.6(18) .
C7 N2 C8 C9 61.6(15) .
C7 N2 C8 C9 -61.6(15) 7_565
U1 N2 C8 C9 180.000(5) .
C14 C10 C11 C12 0.8(18) .
C15 C10 C11 C12 -178.0(15) .
Co1 C10 C11 C12 59.8(11) .
C14 C10 C11 C16 177.2(15) .
C15 C10 C11 C16 -2(3) .
Co1 C10 C11 C16 -123.8(16) .
C14 C10 C11 Co1 -59.0(10) .
C15 C10 C11 Co1 122.2(17) .
C10 C11 C12 C13 -0.8(17) .
C16 C11 C12 C13 -177.2(15) .
Co1 C11 C12 C13 59.3(10) .
C10 C11 C12 C17 178.5(14) .
C16 C11 C12 C17 2(3) .
Co1 C11 C12 C17 -121.4(15) .
C10 C11 C12 Co1 -60.0(11) .
C16 C11 C12 Co1 123.6(16) .
C11 C12 C13 C14 0.5(17) .
C17 C12 C13 C14 -178.8(15) .
Co1 C12 C13 C14 59.5(11) .
C11 C12 C13 C18 176.8(15) .
C17 C12 C13 C18 -3(2) .
Co1 C12 C13 C18 -124.2(15) .
C11 C12 C13 Co1 -59.1(10) .
C17 C12 C13 Co1 121.6(15) .
C12 C13 C14 C10 0.0(18) .
C18 C13 C14 C10 -176.2(15) .
Co1 C13 C14 C10 59.3(11) .
C12 C13 C14 C19 177.1(15) .
C18 C13 C14 C19 1(3) .
Co1 C13 C14 C19 -123.6(16) .
C12 C13 C14 Co1 -59.3(10) .
C18 C13 C14 Co1 124.4(16) .
C11 C10 C14 C13 -0.5(18) .
C15 C10 C14 C13 178.3(16) .
Co1 C10 C14 C13 -59.5(11) .
C11 C10 C14 C19 -177.5(15) .
C15 C10 C14 C19 1(3) .
Co1 C10 C14 C19 123.5(17) .
C11 C10 C14 Co1 59.0(11) .
C15 C10 C14 Co1 -122.2(17) .
C24 N3 C20 C21 0.0 .
N3 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 N3 0.0 .
C20 N3 C24 C23 0.0 .
C29 N4 C25 C26 0.0 .
N4 C25 C26 C27 0.0 .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C27 C28 C29 N4 0.0 .
C25 N4 C29 C28 0.0 .
C31 N5 C30 C34 0.0 .
N5 C30 C34 C33 0.0 .
C30 C34 C33 C32 0.0 .
C34 C33 C32 C31 0.0 .
C33 C32 C31 N5 0.0 .
C30 N5 C31 C32 0.0 .
