#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:17:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180176 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/72/7107262.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_7107262
loop_
_publ_author_name
'Michael Schettini'
'Guang Wu'
'Trevor Hayton'
_publ_section_title
;
 Synthesis and reactivity of a uranyl-imidazolyl complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              1484
_journal_paper_doi               10.1039/c1cc13192c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C45 H67 Cl Co N8 O3 U'
_chemical_formula_weight         1100.48
_chemical_name_systematic
;
Uranyl(VI) Ar2nacnac Bis(N-MeIm) Cobalt(II) Chloride MeIm
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.7780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9376(4)
_cell_length_b                   21.3006(10)
_cell_length_c                   12.9545(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2384.65(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21198
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4524
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13192c.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7107262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.57999(3) 0.7500 0.774014(18) 0.01679(10) Uani 1 2 d S . 1
Co1 Co 0.34784(11) 0.7500 0.46958(7) 0.0282(2) Uani 1 2 d S . 1
Cl1 Cl 0.3006(2) 0.7500 0.28420(14) 0.0405(5) Uani 1 2 d S . 1
O1 O 0.3751(5) 0.7500 0.7373(4) 0.0222(10) Uani 1 2 d S . 1
O2 O 0.7844(5) 0.7500 0.8059(4) 0.0224(10) Uani 1 2 d S . 1
N1 N 0.5761(4) 0.68215(17) 0.9244(3) 0.0153(7) Uani 1 1 d . . 1
N2 N 0.5861(5) 0.67671(18) 0.6313(3) 0.0216(9) Uani 1 1 d . . 1
C1 C 0.6290(5) 0.6209(2) 0.9030(3) 0.0160(9) Uani 1 1 d . . 1
C13 C 0.5146(5) 0.6908(2) 1.0075(3) 0.0171(9) Uani 1 1 d . . 1
N4 N 0.1240(7) 0.7500 0.4789(5) 0.0343(16) Uani 1 2 d S . 1
C14 C 0.4753(7) 0.7500 1.0387(5) 0.0184(13) Uani 1 2 d S . 1
H14 H 0.4143 0.7500 1.0871 0.022 Uiso 1 2 calc SR . 1
C6 C 0.7893(6) 0.6082(2) 0.9351(4) 0.0214(10) Uani 1 1 d . . 1
C3 C 0.5830(6) 0.5182(2) 0.8225(4) 0.0250(11) Uani 1 1 d . . 1
H3 H 0.5155 0.4877 0.7860 0.030 Uiso 1 1 calc R . 1
C2 C 0.5226(6) 0.5756(2) 0.8465(4) 0.0198(10) Uani 1 1 d . . 1
C5 C 0.8410(6) 0.5506(2) 0.9083(4) 0.0260(11) Uani 1 1 d . . 1
H5 H 0.9462 0.5415 0.9288 0.031 Uiso 1 1 calc R . 1
C7 C 0.3489(6) 0.5849(2) 0.8144(4) 0.0230(10) Uani 1 1 d . . 1
H7 H 0.325(6) 0.624(3) 0.847(4) 0.028 Uiso 1 1 calc . A 1
N5 N -0.1302(7) 0.7500 0.4210(5) 0.0394(17) Uani 1 2 d S . 1
C16 C 0.4862(6) 0.6757(2) 0.5332(4) 0.0268(11) Uani 1 1 d . . 1
C15 C 0.4911(6) 0.6360(2) 1.0748(4) 0.0220(10) Uani 1 1 d . . 1
H15A H 0.4238 0.6059 1.0309 0.033 Uiso 1 1 calc R . 1
H15B H 0.4455 0.6504 1.1301 0.033 Uiso 1 1 calc R . 1
H15C H 0.5891 0.6167 1.1065 0.033 Uiso 1 1 calc R . 1
C4 C 0.7386(6) 0.5059(2) 0.8513(4) 0.0284(11) Uani 1 1 d . . 1
H4 H 0.7759 0.4679 0.8328 0.034 Uiso 1 1 calc R . 1
C8 C 0.2653(6) 0.5312(3) 0.8546(4) 0.0326(12) Uani 1 1 d . . 1
H8A H 0.2825 0.4927 0.8208 0.049 Uiso 1 1 calc R . 1
H8B H 0.1564 0.5399 0.8379 0.049 Uiso 1 1 calc R . 1
H8C H 0.3045 0.5272 0.9306 0.049 Uiso 1 1 calc R . 1
C9 C 0.2852(6) 0.5900(3) 0.6920(4) 0.0328(12) Uani 1 1 d . . 1
H9A H 0.3263 0.6269 0.6668 0.049 Uiso 1 1 calc R . 1
H9B H 0.1744 0.5926 0.6746 0.049 Uiso 1 1 calc R . 1
H9C H 0.3154 0.5536 0.6586 0.049 Uiso 1 1 calc R . 1
C10 C 0.9021(6) 0.6547(3) 1.0013(4) 0.0262(11) Uani 1 1 d . . 1
H10 H 0.853(6) 0.696(3) 0.991(4) 0.031 Uiso 1 1 calc . B 1
N3 N 0.5181(8) 0.6228(2) 0.4847(4) 0.0480(15) Uani 1 1 d . . 1
C20 C 0.0029(9) 0.7500 0.3938(6) 0.040(2) Uani 1 2 d S . 1
H20 H 0.0109 0.7500 0.3237 0.048 Uiso 1 2 calc SR . 1
C11 C 0.9345(7) 0.6388(3) 1.1205(4) 0.0412(14) Uani 1 1 d . . 1
H11A H 0.8402 0.6418 1.1428 0.062 Uiso 1 1 calc R . 1
H11B H 1.0090 0.6678 1.1609 0.062 Uiso 1 1 calc R . 1
H11C H 0.9745 0.5968 1.1323 0.062 Uiso 1 1 calc R . 1
C18 C 0.6800(8) 0.6243(3) 0.6419(5) 0.0422(16) Uani 1 1 d . . 1
H18 H 0.7586 0.6138 0.7017 0.051 Uiso 1 1 calc R . 1
C12 C 1.0542(6) 0.6590(3) 0.9673(5) 0.0412(14) Uani 1 1 d . . 1
H12A H 1.1077 0.6196 0.9808 0.062 Uiso 1 1 calc R . 1
H12B H 1.1178 0.6915 1.0075 0.062 Uiso 1 1 calc R . 1
H12C H 1.0322 0.6686 0.8926 0.062 Uiso 1 1 calc R . 1
C22 C 0.0594(10) 0.7500 0.5651(7) 0.047(2) Uani 1 2 d S . 1
H22 H 0.1138 0.7500 0.6366 0.056 Uiso 1 2 calc SR . 1
C21 C -0.0972(10) 0.7500 0.5278(7) 0.045(2) Uani 1 2 d S . 1
H21 H -0.1685 0.7500 0.5690 0.054 Uiso 1 2 calc SR . 1
O3 O 1.0424(9) 0.4950(5) 0.5020(9) 0.039(2) Uani 0.50 1 d PD . 1
C17 C 0.6381(11) 0.5912(3) 0.5510(5) 0.068(3) Uani 1 1 d . . 1
H17 H 0.6823 0.5539 0.5359 0.081 Uiso 1 1 calc R . 1
C23 C -0.2832(10) 0.7500 0.3453(8) 0.058(3) Uani 1 2 d SD . 1
H23A H -0.2718 0.7449 0.2741 0.087 Uiso 0.50 1 calc PRD . 1
H23B H -0.3344 0.7891 0.3504 0.087 Uiso 0.50 1 calc PRD . 1
H23C H -0.3437 0.7160 0.3619 0.087 Uiso 0.50 1 calc PR . 1
C19 C 0.4449(14) 0.6020(4) 0.3772(5) 0.086(3) Uani 1 1 d . . 1
H19A H 0.3603 0.6295 0.3460 0.129 Uiso 1 1 calc R . 1
H19B H 0.4069 0.5600 0.3793 0.129 Uiso 1 1 calc R . 1
H19C H 0.5191 0.6028 0.3351 0.129 Uiso 1 1 calc R . 1
C24 C 0.9558(17) 0.4668(6) 0.5683(11) 0.047(3) Uani 0.50 1 d PD . 1
C25 C 1.027(2) 0.4035(6) 0.6061(13) 0.065(5) Uani 0.50 1 d PD C 1
C26 C 1.0278(18) 0.4449(7) 0.5481(13) 0.061(5) Uani 0.50 1 d PD . 1
C27 C 0.918(2) 0.4259(8) 0.6096(13) 0.068(5) Uani 0.50 1 d PD D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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 178.0(2) . .
O2 U1 N2 87.46(15) . .
O1 U1 N2 91.01(15) . .
O2 U1 N2 87.46(15) . 4_575
O1 U1 N2 91.01(15) . 4_575
N2 U1 N2 79.91(18) . 4_575
O2 U1 N1 92.17(15) . 4_575
O1 U1 N1 89.44(15) . 4_575
N2 U1 N1 176.44(12) . 4_575
N2 U1 N1 103.61(13) 4_575 4_575
O2 U1 N1 92.17(15) . .
O1 U1 N1 89.43(15) . .
N2 U1 N1 103.61(13) . .
N2 U1 N1 176.44(12) 4_575 .
N1 U1 N1 72.86(17) 4_575 .
N4 Co1 C16 118.57(16) . .
N4 Co1 C16 118.57(16) . 4_575
C16 Co1 C16 101.2(3) . 4_575
N4 Co1 Cl1 97.98(19) . .
C16 Co1 Cl1 110.31(13) . .
C16 Co1 Cl1 110.31(13) 4_575 .
C13 N1 C1 120.1(4) . .
C13 N1 U1 130.9(3) . .
C1 N1 U1 108.1(2) . .
C16 N2 C18 108.6(4) . .
C16 N2 U1 125.9(3) . .
C18 N2 U1 125.0(4) . .
C6 C1 C2 121.1(4) . .
C6 C1 N1 118.4(4) . .
C2 C1 N1 120.4(4) . .
N1 C13 C14 122.7(4) . .
N1 C13 C15 120.4(4) . .
C14 C13 C15 116.8(4) . .
C20 N4 C22 104.4(7) . .
C20 N4 Co1 123.7(5) . .
C22 N4 Co1 131.9(6) . .
C13 C14 C13 129.2(5) 4_575 .
C13 C14 H14 115.4 4_575 .
C13 C14 H14 115.4 . .
C5 C6 C1 118.3(5) . .
C5 C6 C10 120.3(5) . .
C1 C6 C10 121.3(4) . .
C4 C3 C2 121.9(5) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C2 C1 117.5(4) . .
C3 C2 C7 118.6(4) . .
C1 C2 C7 123.9(4) . .
C6 C5 C4 121.4(5) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C2 C7 C8 111.4(4) . .
C2 C7 C9 112.0(4) . .
C8 C7 C9 108.6(4) . .
C2 C7 H7 108(3) . .
C8 C7 H7 108(3) . .
C9 C7 H7 108(3) . .
C20 N5 C21 107.4(7) . .
C20 N5 C23 124.8(8) . .
C21 N5 C23 127.8(7) . .
N2 C16 N3 106.3(5) . .
N2 C16 Co1 123.5(4) . .
N3 C16 Co1 129.2(4) . .
C3 C4 C5 119.8(5) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C10 C12 112.8(4) . .
C6 C10 C11 110.6(4) . .
C12 C10 C11 110.4(5) . .
C6 C10 H10 108(3) . .
C12 C10 H10 108(3) . .
C11 C10 H10 107(3) . .
C16 N3 C17 110.0(5) . .
C16 N3 C19 127.0(7) . .
C17 N3 C19 122.9(6) . .
N5 C20 N4 112.1(7) . .
N5 C20 H20 124.0 . .
N4 C20 H20 124.0 . .
C17 C18 N2 108.1(6) . .
C17 C18 H18 126.0 . .
N2 C18 H18 125.9 . .
C21 C22 N4 108.5(8) . .
C21 C22 H22 125.7 . .
N4 C22 H22 125.7 . .
N5 C21 C22 107.6(7) . .
N5 C21 H21 126.2 . .
C22 C21 H21 126.2 . .
O3 O3 C24 88.0(16) 3_766 3_766
O3 O3 C26 92.8(16) 3_766 .
C24 O3 C26 161.7(15) 3_766 .
O3 O3 C24 59.1(13) 3_766 .
C24 O3 C24 147.1(7) 3_766 .
C26 O3 C24 38.0(8) . .
O3 O3 C26 56.1(13) 3_766 3_766
C24 O3 C26 36.2(8) 3_766 3_766
C26 O3 C26 148.8(7) . 3_766
C24 O3 C26 112.9(8) . 3_766
C18 C17 N3 106.9(5) . .
C18 C17 H17 126.5 . .
N3 C17 H17 126.5 . .
O3 C24 O3 32.9(7) 3_766 .
O3 C24 C25 138.3(14) 3_766 .
O3 C24 C25 108.6(12) . .
O3 C26 C27 131.4(15) . .
O3 C26 O3 31.2(7) . 3_766
C27 C26 O3 101.8(13) . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.767(5) .
U1 O1 1.771(4) .
U1 N2 2.431(4) .
U1 N2 2.431(4) 4_575
U1 N1 2.434(3) 4_575
U1 N1 2.434(3) .
Co1 N4 2.034(6) .
Co1 C16 2.047(6) .
Co1 C16 2.047(6) 4_575
Co1 Cl1 2.3300(19) .
N1 C13 1.340(5) .
N1 C1 1.438(5) .
N2 C16 1.354(7) .
N2 C18 1.383(7) .
C1 C6 1.412(7) .
C1 C2 1.421(7) .
C13 C14 1.397(5) .
C13 C15 1.503(6) .
N4 C20 1.333(10) .
N4 C22 1.382(9) .
C14 C13 1.397(5) 4_575
C14 H14 0.9300 .
C6 C5 1.386(7) .
C6 C10 1.514(7) .
C3 C4 1.371(7) .
C3 C2 1.403(7) .
C3 H3 0.9300 .
C2 C7 1.514(7) .
C5 C4 1.394(8) .
C5 H5 0.9300 .
C7 C8 1.529(7) .
C7 C9 1.545(7) .
C7 H7 0.97(6) .
N5 C20 1.324(9) .
N5 C21 1.339(11) .
N5 C23 1.465(11) .
C16 N3 1.357(7) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C4 H4 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C12 1.534(7) .
C10 C11 1.535(7) .
C10 H10 0.98(6) .
N3 C17 1.368(10) .
N3 C19 1.448(8) .
C20 H20 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C18 C17 1.341(9) .
C18 H18 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C22 C21 1.359(12) .
C22 H22 0.9300 .
C21 H21 0.9300 .
O3 O3 0.777(14) 3_766
O3 C24 1.225(16) 3_766
O3 C26 1.245(15) .
O3 C24 1.427(13) .
O3 C26 1.50(2) 3_766
C17 H17 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C24 O3 1.225(16) 3_766
C24 C25 1.518(15) .
C26 C27 1.473(15) .
C26 O3 1.50(2) 3_766
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
_geom_torsion_site_symmetry_4
O2 U1 N1 C13 121.8(4) . .
O1 U1 N1 C13 -59.3(4) . .
N2 U1 N1 C13 -150.3(4) . .
N2 U1 N1 C13 38(2) 4_575 .
N1 U1 N1 C13 30.2(4) 4_575 .
O2 U1 N1 C1 -69.1(3) . .
O1 U1 N1 C1 109.7(3) . .
N2 U1 N1 C1 18.8(3) . .
N2 U1 N1 C1 -153.0(19) 4_575 .
N1 U1 N1 C1 -160.7(2) 4_575 .
O2 U1 N2 C16 -142.3(4) . .
O1 U1 N2 C16 36.4(4) . .
N2 U1 N2 C16 -54.4(4) 4_575 .
N1 U1 N2 C16 133.6(19) 4_575 .
N1 U1 N2 C16 126.1(4) . .
O2 U1 N2 C18 46.5(4) . .
O1 U1 N2 C18 -134.8(4) . .
N2 U1 N2 C18 134.4(4) 4_575 .
N1 U1 N2 C18 -38(2) 4_575 .
N1 U1 N2 C18 -45.1(4) . .
C13 N1 C1 C6 -100.9(5) . .
U1 N1 C1 C6 88.7(4) . .
C13 N1 C1 C2 81.9(5) . .
U1 N1 C1 C2 -88.5(4) . .
C1 N1 C13 C14 173.5(5) . .
U1 N1 C13 C14 -18.6(7) . .
C1 N1 C13 C15 -3.9(7) . .
U1 N1 C13 C15 164.1(3) . .
C16 Co1 N4 C20 -118.39(18) . .
C16 Co1 N4 C20 118.39(18) 4_575 .
Cl1 Co1 N4 C20 0.000(2) . .
C16 Co1 N4 C22 61.61(18) . .
C16 Co1 N4 C22 -61.61(18) 4_575 .
Cl1 Co1 N4 C22 180.000(3) . .
N1 C13 C14 C13 -12.9(11) . 4_575
C15 C13 C14 C13 164.6(5) . 4_575
C2 C1 C6 C5 1.3(6) . .
N1 C1 C6 C5 -175.9(4) . .
C2 C1 C6 C10 -176.2(4) . .
N1 C1 C6 C10 6.7(6) . .
C4 C3 C2 C1 -0.5(7) . .
C4 C3 C2 C7 -178.5(4) . .
C6 C1 C2 C3 -1.0(6) . .
N1 C1 C2 C3 176.1(4) . .
C6 C1 C2 C7 176.9(4) . .
N1 C1 C2 C7 -5.9(6) . .
C1 C6 C5 C4 -0.1(7) . .
C10 C6 C5 C4 177.3(4) . .
C3 C2 C7 C8 52.2(6) . .
C1 C2 C7 C8 -125.7(5) . .
C3 C2 C7 C9 -69.6(6) . .
C1 C2 C7 C9 112.5(5) . .
C18 N2 C16 N3 0.5(6) . .
U1 N2 C16 N3 -171.8(3) . .
C18 N2 C16 Co1 -169.5(4) . .
U1 N2 C16 Co1 18.1(5) . .
N4 Co1 C16 N2 -98.1(4) . .
C16 Co1 C16 N2 33.4(5) 4_575 .
Cl1 Co1 C16 N2 150.2(3) . .
N4 Co1 C16 N3 94.3(5) . .
C16 Co1 C16 N3 -134.2(4) 4_575 .
Cl1 Co1 C16 N3 -17.5(5) . .
C2 C3 C4 C5 1.6(7) . .
C6 C5 C4 C3 -1.3(7) . .
C5 C6 C10 C12 42.0(6) . .
C1 C6 C10 C12 -140.6(5) . .
C5 C6 C10 C11 -82.1(6) . .
C1 C6 C10 C11 95.2(5) . .
N2 C16 N3 C17 -0.8(7) . .
Co1 C16 N3 C17 168.4(5) . .
N2 C16 N3 C19 -178.0(6) . .
Co1 C16 N3 C19 -8.7(9) . .
C21 N5 C20 N4 0.000(2) . .
C23 N5 C20 N4 180.000(2) . .
C22 N4 C20 N5 0.000(2) . .
Co1 N4 C20 N5 180.000(1) . .
C16 N2 C18 C17 -0.1(7) . .
U1 N2 C18 C17 172.4(4) . .
C20 N4 C22 C21 0.000(2) . .
Co1 N4 C22 C21 180.000(2) . .
C20 N5 C21 C22 0.000(2) . .
C23 N5 C21 C22 180.000(3) . .
N4 C22 C21 N5 0.000(2) . .
N2 C18 C17 N3 -0.4(8) . .
C16 N3 C17 C18 0.8(8) . .
C19 N3 C17 C18 178.1(7) . .
C24 O3 C24 O3 -0.005(7) 3_766 3_766
C26 O3 C24 O3 -149(3) . 3_766
C26 O3 C24 O3 16.5(14) 3_766 3_766
O3 O3 C24 C25 158(2) 3_766 .
C24 O3 C24 C25 158(2) 3_766 .
C26 O3 C24 C25 8.9(15) . .
C26 O3 C24 C25 174.6(12) 3_766 .
O3 O3 C26 C27 -22(3) 3_766 .
C24 O3 C26 C27 -114(3) 3_766 .
C24 O3 C26 C27 4.4(16) . .
C26 O3 C26 C27 -22(3) 3_766 .
C24 O3 C26 O3 -92(4) 3_766 3_766
C24 O3 C26 O3 26(2) . 3_766
C26 O3 C26 O3 -0.008(3) 3_766 3_766
