#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342520.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_4342520
loop_
_publ_author_name
'Thuéry, Pierre'
'Rivière, Eric'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl and uranyl-3d block cation complexes with
 1,3-adamantanedicarboxylate: crystal structures, luminescence, and
 magnetic properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2838
_journal_page_last               2850
_journal_paper_doi               10.1021/ic503004j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C44 H45 Co N4 O10.5 U'
_chemical_formula_weight         1094.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5351(8)
_cell_length_b                   13.8250(5)
_cell_length_c                   19.8753(7)
_cell_measurement_reflns_used    143757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.62
_cell_volume                     4274.4(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    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(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 five ω scans with 2° steps (368 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  0.0742
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143757
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                7275
_reflns_number_total             11034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503004j_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4342516--4342524.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H45 Co N4 O10.50 U'
_cod_database_code               4342520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.217278(9) 0.313658(11) 0.768012(7) 0.02458(5) Uani 1 1 d .
Co1 Co 0.67394(3) 0.35618(4) 0.62254(2) 0.02660(13) Uani 1 1 d .
O1 O 0.26510(17) 0.19825(18) 0.78931(13) 0.0313(6) Uani 1 1 d .
O2 O 0.16968(17) 0.42945(19) 0.74683(12) 0.0325(7) Uani 1 1 d .
O3 O 0.20633(17) 0.2988(2) 0.64000(12) 0.0359(7) Uani 1 1 d .
O4 O 0.09950(16) 0.2413(2) 0.66967(11) 0.0297(6) Uani 1 1 d .
O5 O 0.09399(16) 0.2378(2) 0.30224(11) 0.0295(6) Uani 1 1 d .
O6 O 0.20193(16) 0.17747(19) 0.38944(12) 0.0302(6) Uani 1 1 d .
O7 O 0.34851(16) 0.3825(2) 0.85834(12) 0.0324(7) Uani 1 1 d .
O8 O 0.34471(16) 0.3699(2) 0.74746(12) 0.0356(7) Uani 1 1 d .
O9 O 0.62711(17) 0.46082(19) 0.67966(13) 0.0324(7) Uani 1 1 d .
O10 O 0.65329(17) 0.3114(2) 0.71818(13) 0.0331(6) Uani 1 1 d .
O11 O 0.7498(7) 0.1364(6) 0.7910(3) 0.111(4) Uani 0.50 1 d P
H11A H 0.7752 0.0836 0.7820 0.134 Uiso 0.50 1 d PR
H11B H 0.7042 0.1539 0.7655 0.134 Uiso 0.50 1 d PR
N1 N 0.54718(19) 0.3305(2) 0.55439(15) 0.0285(8) Uani 1 1 d .
N2 N 0.6733(2) 0.4166(2) 0.52415(15) 0.0294(8) Uani 1 1 d .
N3 N 0.7476(2) 0.2323(2) 0.62322(14) 0.0258(7) Uani 1 1 d .
N4 N 0.79940(19) 0.4054(2) 0.67717(15) 0.0262(7) Uani 1 1 d .
C1 C 0.0779(2) 0.2476(3) 0.54367(17) 0.0238(9) Uani 1 1 d .
C2 C 0.1335(2) 0.2370(3) 0.49549(16) 0.0257(9) Uani 1 1 d .
H2A H 0.1714 0.2942 0.5013 0.031 Uiso 1 1 calc R
H2B H 0.1702 0.1788 0.5096 0.031 Uiso 1 1 calc R
C3 C 0.0747(2) 0.2283(3) 0.41674(17) 0.0252(9) Uani 1 1 d .
C4 C 0.0173(3) 0.1373(3) 0.4092(2) 0.0379(11) Uani 1 1 d .
H4A H -0.0196 0.1290 0.3586 0.046 Uiso 1 1 calc R
H4B H 0.0539 0.0791 0.4241 0.046 Uiso 1 1 calc R
C5 C -0.0390(3) 0.1491(4) 0.4564(2) 0.0444(13) Uani 1 1 d .
H5 H -0.0765 0.0908 0.4510 0.053 Uiso 1 1 calc R
C6 C 0.0206(3) 0.1573(3) 0.53494(19) 0.0390(11) Uani 1 1 d .
H6A H -0.0142 0.1624 0.5667 0.047 Uiso 1 1 calc R
H6B H 0.0570 0.0987 0.5486 0.047 Uiso 1 1 calc R
C7 C 0.0199(3) 0.3374(3) 0.52076(18) 0.0352(10) Uani 1 1 d .
H7A H -0.0157 0.3442 0.5518 0.042 Uiso 1 1 calc R
H7B H 0.0560 0.3961 0.5266 0.042 Uiso 1 1 calc R
C8 C -0.0389(3) 0.3282(4) 0.44220(19) 0.0428(12) Uani 1 1 d .
H8 H -0.0761 0.3869 0.4276 0.051 Uiso 1 1 calc R
C9 C 0.0168(3) 0.3172(3) 0.39470(18) 0.0344(10) Uani 1 1 d .
H9A H -0.0207 0.3108 0.3441 0.041 Uiso 1 1 calc R
H9B H 0.0527 0.3758 0.3989 0.041 Uiso 1 1 calc R
C10 C -0.0949(3) 0.2379(4) 0.4345(2) 0.0562(15) Uani 1 1 d .
H10A H -0.1312 0.2444 0.4649 0.067 Uiso 1 1 calc R
H10B H -0.1332 0.2313 0.3842 0.067 Uiso 1 1 calc R
C11 C 0.1326(3) 0.2620(3) 0.62157(18) 0.0280(9) Uani 1 1 d .
C12 C 0.1274(2) 0.2139(3) 0.36756(18) 0.0259(9) Uani 1 1 d .
C13 C 0.4805(2) 0.4161(3) 0.83432(18) 0.0286(9) Uani 1 1 d .
C14 C 0.5133(2) 0.3928(3) 0.77293(17) 0.0260(9) Uani 1 1 d .
H14A H 0.4783 0.4278 0.7294 0.031 Uiso 1 1 calc R
H14B H 0.5072 0.3226 0.7626 0.031 Uiso 1 1 calc R
C15 C 0.6080(2) 0.4220(3) 0.79206(18) 0.0272(9) Uani 1 1 d .
C16 C 0.6619(3) 0.3645(3) 0.85859(19) 0.0388(11) Uani 1 1 d .
H16A H 0.7234 0.3819 0.8717 0.047 Uiso 1 1 calc R
H16B H 0.6558 0.2942 0.8484 0.047 Uiso 1 1 calc R
C17 C 0.6292(3) 0.3892(4) 0.9209(2) 0.0485(13) Uani 1 1 d .
H17 H 0.6642 0.3528 0.9645 0.058 Uiso 1 1 calc R
C18 C 0.5345(3) 0.3586(3) 0.90074(19) 0.0387(11) Uani 1 1 d .
H18A H 0.5138 0.3717 0.9411 0.046 Uiso 1 1 calc R
H18B H 0.5288 0.2884 0.8903 0.046 Uiso 1 1 calc R
C19 C 0.4909(3) 0.5256(3) 0.8510(2) 0.0414(11) Uani 1 1 d .
H19A H 0.4564 0.5631 0.8086 0.050 Uiso 1 1 calc R
H19B H 0.4701 0.5411 0.8910 0.050 Uiso 1 1 calc R
C20 C 0.5856(3) 0.5526(4) 0.8713(2) 0.0465(12) Uani 1 1 d .
H20 H 0.5921 0.6233 0.8824 0.056 Uiso 1 1 calc R
C21 C 0.6169(3) 0.5316(3) 0.8080(2) 0.0419(11) Uani 1 1 d .
H21A H 0.6777 0.5516 0.8202 0.050 Uiso 1 1 calc R
H21B H 0.5820 0.5685 0.7654 0.050 Uiso 1 1 calc R
C22 C 0.6390(3) 0.4967(4) 0.9366(2) 0.0578(15) Uani 1 1 d .
H22A H 0.6198 0.5121 0.9775 0.069 Uiso 1 1 calc R
H22B H 0.7001 0.5154 0.9496 0.069 Uiso 1 1 calc R
C23 C 0.3868(3) 0.3885(3) 0.81300(19) 0.0309(10) Uani 1 1 d .
C24 C 0.6323(2) 0.3971(3) 0.72709(19) 0.0294(9) Uani 1 1 d .
C25 C 0.4853(3) 0.2897(3) 0.5743(2) 0.0388(11) Uani 1 1 d .
H25 H 0.5006 0.2613 0.6204 0.047 Uiso 1 1 calc R
C26 C 0.4001(3) 0.2871(3) 0.5304(2) 0.0448(12) Uani 1 1 d .
H26 H 0.3577 0.2578 0.5461 0.054 Uiso 1 1 calc R
C27 C 0.3783(3) 0.3277(3) 0.4638(2) 0.0385(11) Uani 1 1 d .
H27 H 0.3204 0.3257 0.4324 0.046 Uiso 1 1 calc R
C28 C 0.4405(3) 0.3715(3) 0.44249(19) 0.0319(10) Uani 1 1 d .
H28 H 0.4258 0.4014 0.3969 0.038 Uiso 1 1 calc R
C29 C 0.5246(2) 0.3711(3) 0.48864(18) 0.0269(9) Uani 1 1 d .
C30 C 0.5962(3) 0.4165(3) 0.47106(19) 0.0301(9) Uani 1 1 d .
C31 C 0.5869(3) 0.4554(3) 0.4044(2) 0.0421(12) Uani 1 1 d .
H31 H 0.5325 0.4545 0.3673 0.051 Uiso 1 1 calc R
C32 C 0.6575(3) 0.4955(4) 0.3925(2) 0.0528(14) Uani 1 1 d .
H32 H 0.6516 0.5237 0.3475 0.063 Uiso 1 1 calc R
C33 C 0.7360(3) 0.4943(3) 0.4458(2) 0.0454(12) Uani 1 1 d .
H33 H 0.7854 0.5199 0.4380 0.054 Uiso 1 1 calc R
C34 C 0.7416(3) 0.4551(3) 0.5110(2) 0.0385(11) Uani 1 1 d .
H34 H 0.7958 0.4552 0.5483 0.046 Uiso 1 1 calc R
C35 C 0.7168(3) 0.1434(3) 0.60514(18) 0.0314(9) Uani 1 1 d .
H35 H 0.6563 0.1343 0.5867 0.038 Uiso 1 1 calc R
C36 C 0.7697(3) 0.0639(3) 0.61215(18) 0.0354(10) Uani 1 1 d .
H36 H 0.7462 0.0012 0.5987 0.042 Uiso 1 1 calc R
C37 C 0.8568(3) 0.0776(3) 0.63894(19) 0.0349(10) Uani 1 1 d .
H37 H 0.8944 0.0241 0.6439 0.042 Uiso 1 1 calc R
C38 C 0.8903(3) 0.1695(3) 0.65885(18) 0.0330(10) Uani 1 1 d .
H38 H 0.9506 0.1796 0.6777 0.040 Uiso 1 1 calc R
C39 C 0.8335(2) 0.2460(3) 0.65050(17) 0.0256(9) Uani 1 1 d .
C40 C 0.8623(2) 0.3454(3) 0.67387(17) 0.0246(9) Uani 1 1 d .
C41 C 0.9462(2) 0.3767(3) 0.69153(18) 0.0295(10) Uani 1 1 d .
H41 H 0.9895 0.3342 0.6876 0.035 Uiso 1 1 calc R
C42 C 0.9664(3) 0.4713(3) 0.71513(19) 0.0324(10) Uani 1 1 d .
H42 H 1.0234 0.4948 0.7266 0.039 Uiso 1 1 calc R
C43 C 0.9026(3) 0.5298(3) 0.72156(19) 0.0330(10) Uani 1 1 d .
H43 H 0.9156 0.5936 0.7397 0.040 Uiso 1 1 calc R
C44 C 0.8194(3) 0.4956(3) 0.70150(19) 0.0316(10) Uani 1 1 d .
H44 H 0.7752 0.5371 0.7051 0.038 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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 179.82(15) . .
O1 U1 O8 89.19(11) . .
O2 U1 O8 90.68(11) . .
O1 U1 O4 89.57(10) . .
O2 U1 O4 90.60(10) . .
O8 U1 O4 120.00(8) . .
O1 U1 O5 91.04(10) . 4_566
O2 U1 O5 89.08(10) . 4_566
O8 U1 O5 173.90(8) . 4_566
O4 U1 O5 66.10(7) . 4_566
O1 U1 O7 87.85(11) . .
O2 U1 O7 91.97(11) . .
O8 U1 O7 53.11(8) . .
O4 U1 O7 172.66(8) . .
O5 U1 O7 120.80(8) 4_566 .
O1 U1 O3 92.39(10) . .
O2 U1 O3 87.67(10) . .
O8 U1 O3 67.60(8) . .
O4 U1 O3 52.53(8) . .
O5 U1 O3 118.47(8) 4_566 .
O7 U1 O3 120.71(8) . .
O1 U1 O6 89.81(10) . 4_566
O2 U1 O6 90.16(10) . 4_566
O8 U1 O6 121.75(8) . 4_566
O4 U1 O6 118.23(8) . 4_566
O5 U1 O6 52.15(8) 4_566 4_566
O7 U1 O6 68.65(8) . 4_566
O3 U1 O6 170.44(8) . 4_566
N3 Co1 N4 78.02(13) . .
N3 Co1 N1 108.38(12) . .
N4 Co1 N1 168.59(12) . .
N3 Co1 N2 98.53(11) . .
N4 Co1 N2 92.52(12) . .
N1 Co1 N2 77.34(12) . .
N3 Co1 O10 91.45(11) . .
N4 Co1 O10 93.54(10) . .
N1 Co1 O10 95.69(11) . .
N2 Co1 O10 169.22(11) . .
N3 Co1 O9 149.53(10) . .
N4 Co1 O9 88.75(11) . .
N1 Co1 O9 89.71(11) . .
N2 Co1 O9 109.47(11) . .
O10 Co1 O9 61.80(10) . .
C11 O3 U1 93.3(2) . .
C11 O4 U1 94.5(2) . .
C12 O5 U1 95.3(2) . 4_565
C12 O6 U1 93.10(19) . 4_565
C23 O7 U1 92.0(2) . .
C23 O8 U1 95.6(2) . .
C24 O9 Co1 88.8(2) . .
C24 O10 Co1 89.3(2) . .
H11A O11 H11B 122.3 . .
C25 N1 C29 118.1(3) . .
C25 N1 Co1 125.1(3) . .
C29 N1 Co1 116.1(2) . .
C30 N2 C34 118.5(3) . .
C30 N2 Co1 115.3(2) . .
C34 N2 Co1 126.2(3) . .
C35 N3 C39 119.4(3) . .
C35 N3 Co1 125.7(3) . .
C39 N3 Co1 114.6(3) . .
C44 N4 C40 119.4(3) . .
C44 N4 Co1 124.6(3) . .
C40 N4 Co1 114.7(3) . .
C11 C1 C6 110.6(3) . .
C11 C1 C7 106.9(3) . .
C6 C1 C7 108.8(3) . .
C11 C1 C2 111.8(3) . .
C6 C1 C2 109.1(3) . .
C7 C1 C2 109.6(3) . .
C3 C2 C1 109.5(3) . .
C3 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
C3 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
C12 C3 C9 111.0(3) . .
C12 C3 C2 111.1(3) . .
C9 C3 C2 110.2(3) . .
C12 C3 C4 107.2(3) . .
C9 C3 C4 108.7(3) . .
C2 C3 C4 108.5(3) . .
C5 C4 C3 109.4(3) . .
C5 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
C5 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
C10 C5 C4 110.4(4) . .
C10 C5 C6 110.6(4) . .
C4 C5 C6 108.2(3) . .
C10 C5 H5 109.2 . .
C4 C5 H5 109.2 . .
C6 C5 H5 109.2 . .
C1 C6 C5 109.4(3) . .
C1 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C1 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C8 C7 C1 110.4(3) . .
C8 C7 H7A 109.6 . .
C1 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
C1 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C10 C8 C9 109.0(4) . .
C10 C8 C7 108.8(3) . .
C9 C8 C7 109.1(3) . .
C10 C8 H8 110.0 . .
C9 C8 H8 110.0 . .
C7 C8 H8 110.0 . .
C3 C9 C8 110.6(3) . .
C3 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C5 C10 C8 110.2(4) . .
C5 C10 H10A 109.6 . .
C8 C10 H10A 109.6 . .
C5 C10 H10B 109.6 . .
C8 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
O3 C11 O4 119.3(3) . .
O3 C11 C1 122.3(3) . .
O4 C11 C1 118.3(3) . .
O6 C12 O5 119.4(3) . .
O6 C12 C3 122.2(3) . .
O5 C12 C3 118.4(3) . .
C23 C13 C14 109.3(3) . .
C23 C13 C18 110.6(3) . .
C14 C13 C18 108.4(3) . .
C23 C13 C19 109.6(3) . .
C14 C13 C19 109.5(3) . .
C18 C13 C19 109.3(3) . .
C13 C14 C15 110.8(3) . .
C13 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C24 C15 C14 105.8(3) . .
C24 C15 C16 111.7(3) . .
C14 C15 C16 108.7(3) . .
C24 C15 C21 111.3(3) . .
C14 C15 C21 109.1(3) . .
C16 C15 C21 110.1(3) . .
C15 C16 C17 108.4(3) . .
C15 C16 H16A 110.0 . .
C17 C16 H16A 110.0 . .
C15 C16 H16B 110.0 . .
C17 C16 H16B 110.0 . .
H16A C16 H16B 108.4 . .
C22 C17 C18 110.6(4) . .
C22 C17 C16 109.9(4) . .
C18 C17 C16 109.4(3) . .
C22 C17 H17 109.0 . .
C18 C17 H17 109.0 . .
C16 C17 H17 109.0 . .
C17 C18 C13 109.0(3) . .
C17 C18 H18A 109.9 . .
C13 C18 H18A 109.9 . .
C17 C18 H18B 109.9 . .
C13 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C20 C19 C13 109.0(4) . .
C20 C19 H19A 109.9 . .
C13 C19 H19A 109.9 . .
C20 C19 H19B 109.9 . .
C13 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C22 C20 C19 110.5(4) . .
C22 C20 C21 110.1(4) . .
C19 C20 C21 109.7(3) . .
C22 C20 H20 108.8 . .
C19 C20 H20 108.8 . .
C21 C20 H20 108.8 . .
C20 C21 C15 108.5(3) . .
C20 C21 H21A 110.0 . .
C15 C21 H21A 110.0 . .
C20 C21 H21B 110.0 . .
C15 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C20 C22 C17 109.5(4) . .
C20 C22 H22A 109.8 . .
C17 C22 H22A 109.8 . .
C20 C22 H22B 109.8 . .
C17 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
O7 C23 O8 118.8(4) . .
O7 C23 C13 121.9(3) . .
O8 C23 C13 119.3(3) . .
O10 C24 O9 119.9(3) . .
O10 C24 C15 119.8(3) . .
O9 C24 C15 120.2(4) . .
N1 C25 C26 122.8(4) . .
N1 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C27 C26 C25 118.5(4) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 119.9(4) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C29 118.8(4) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
N1 C29 C28 121.9(3) . .
N1 C29 C30 115.0(3) . .
C28 C29 C30 123.1(3) . .
N2 C30 C31 121.0(4) . .
N2 C30 C29 115.7(3) . .
C31 C30 C29 123.3(4) . .
C32 C31 C30 119.3(4) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C33 C32 C31 119.8(4) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 118.4(4) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
N2 C34 C33 122.9(4) . .
N2 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
N3 C35 C36 122.4(4) . .
N3 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C37 C36 C35 118.4(4) . .
C37 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
C36 C37 C38 120.2(4) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 118.4(4) . .
C39 C38 H38 120.8 . .
C37 C38 H38 120.8 . .
N3 C39 C38 121.2(4) . .
N3 C39 C40 116.1(3) . .
C38 C39 C40 122.6(4) . .
N4 C40 C41 121.3(4) . .
N4 C40 C39 114.6(3) . .
C41 C40 C39 124.1(4) . .
C40 C41 C42 119.1(4) . .
C40 C41 H41 120.5 . .
C42 C41 H41 120.5 . .
C43 C42 C41 118.9(4) . .
C43 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
C42 C43 C44 119.6(4) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
N4 C44 C43 121.6(4) . .
N4 C44 H44 119.2 . .
C43 C44 H44 119.2 . .
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(3) .
U1 O2 1.770(3) .
U1 O8 2.407(2) .
U1 O4 2.456(2) .
U1 O5 2.463(2) 4_566
U1 O7 2.489(2) .
U1 O3 2.497(2) .
U1 O6 2.514(2) 4_566
Co1 N3 2.099(3) .
Co1 N4 2.102(3) .
Co1 N1 2.105(3) .
Co1 N2 2.123(3) .
Co1 O10 2.134(2) .
Co1 O9 2.139(3) .
O3 C11 1.256(4) .
O4 C11 1.284(4) .
O5 C12 1.270(4) .
O5 U1 2.463(2) 4_565
O6 C12 1.264(4) .
O6 U1 2.514(2) 4_565
O7 C23 1.267(4) .
O8 C23 1.278(4) .
O9 C24 1.272(4) .
O10 C24 1.263(5) .
O11 H11A 0.8906 .
O11 H11B 0.7902 .
N1 C25 1.339(5) .
N1 C29 1.354(4) .
N2 C30 1.352(5) .
N2 C34 1.352(5) .
N3 C35 1.332(5) .
N3 C39 1.351(5) .
N4 C44 1.337(5) .
N4 C40 1.349(4) .
C1 C11 1.518(5) .
C1 C6 1.541(5) .
C1 C7 1.541(5) .
C1 C2 1.543(4) .
C2 C3 1.542(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C12 1.527(5) .
C3 C9 1.529(5) .
C3 C4 1.551(5) .
C4 C5 1.540(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.509(7) .
C5 C6 1.542(5) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.540(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C10 1.530(6) .
C8 C9 1.534(5) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C13 C23 1.510(5) .
C13 C14 1.529(4) .
C13 C18 1.540(5) .
C13 C19 1.547(6) .
C14 C15 1.535(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C24 1.517(5) .
C15 C16 1.542(5) .
C15 C21 1.545(6) .
C16 C17 1.547(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.516(7) .
C17 C18 1.538(6) .
C17 H17 1.0000 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.525(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C22 1.511(6) .
C20 C21 1.541(5) .
C20 H20 1.0000 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C25 C26 1.384(5) .
C25 H25 0.9500 .
C26 C27 1.368(5) .
C26 H26 0.9500 .
C27 C28 1.378(5) .
C27 H27 0.9500 .
C28 C29 1.383(5) .
C28 H28 0.9500 .
C29 C30 1.483(5) .
C30 C31 1.389(5) .
C31 C32 1.384(6) .
C31 H31 0.9500 .
C32 C33 1.369(6) .
C32 H32 0.9500 .
C33 C34 1.378(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.382(5) .
C35 H35 0.9500 .
C36 C37 1.368(6) .
C36 H36 0.9500 .
C37 C38 1.389(6) .
C37 H37 0.9500 .
C38 C39 1.387(5) .
C38 H38 0.9500 .
C39 C40 1.477(5) .
C40 C41 1.380(5) .
C41 C42 1.391(5) .
C41 H41 0.9500 .
C42 C43 1.369(5) .
C42 H42 0.9500 .
C43 C44 1.380(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
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 H11A O2 0.89 2.46 3.347(8) 174.0 2_646
O11 H11B O10 0.79 2.41 2.988(8) 131.1 .
