#------------------------------------------------------------------------------
#$Date: 2017-03-04 04:02:43 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/54/4345417.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_4345417
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Coordination Polymers and Cage-Containing Frameworks in Uranyl Ion
 Complexes with rac- and (1R,2R)-trans-1,2-Cyclohexanedicarboxylates:
 Consequences of Chirality.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1455
_journal_page_last               1469
_journal_paper_doi               10.1021/acs.inorgchem.6b02537
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C26 H32 Cu N2 O12 U'
_chemical_formula_weight         866.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.250(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4368(3)
_cell_length_b                   19.1229(12)
_cell_length_c                   23.0130(12)
_cell_measurement_reflns_used    84653
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.31
_cell_volume                     2810.0(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 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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 four ω scans with 2° steps (428 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  0.0514
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84653
_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         25.679
_diffrn_reflns_theta_min         2.309
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.580
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       lath
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0319
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4078
_reflns_number_total             5332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02537_si_002.cif
_cod_data_source_block           7
_cod_database_code               4345417
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.53158(3) 0.75552(2) 0.21882(2) 0.02322(7) Uani 1 1 d . . . . .
Cu1 Cu 0.45503(8) 0.68154(3) 0.38332(2) 0.02441(15) Uani 1 1 d . . . . .
O1 O 0.4855(5) 0.66475(19) 0.22367(13) 0.0297(8) Uani 1 1 d . . . . .
O2 O 0.5821(5) 0.8462(2) 0.21348(14) 0.0358(9) Uani 1 1 d . . . . .
O3 O 0.3250(5) 0.7856(2) 0.29241(13) 0.0332(9) Uani 1 1 d . . . . .
O4 O 0.2323(5) 0.75245(18) 0.37751(14) 0.0272(8) Uani 1 1 d . . . . .
O5 O -0.2603(4) 0.74605(17) 0.31191(13) 0.0243(7) Uani 1 1 d . . . . .
O6 O -0.3289(5) 0.75423(18) 0.40411(13) 0.0282(8) Uani 1 1 d . . . . .
O7 O 0.8881(5) 0.7365(2) 0.20391(16) 0.0475(11) Uani 1 1 d . . . . .
O8 O 1.1800(5) 0.7667(2) 0.17134(14) 0.0341(9) Uani 1 1 d . . . . .
O9 O 0.5459(6) 0.7488(2) 0.11934(14) 0.0482(11) Uani 1 1 d . . . . .
O10 O 0.5891(5) 0.7936(3) 0.03477(17) 0.0627(15) Uani 1 1 d . . . . .
O11 O 0.3822(5) 0.65007(19) 0.47196(13) 0.0334(9) Uani 1 1 d . . . . .
H11A H 0.2815 0.6780 0.4864 0.040 Uiso 1 1 d R U . . .
H11B H 0.4786 0.6416 0.5085 0.040 Uiso 1 1 d R U . . .
O12 O 0.2192(5) 0.8564(2) 0.06108(16) 0.0467(10) Uani 1 1 d . . . . .
H12A H 0.1703 0.8462 0.0985 0.056 Uiso 1 1 d R U . . .
H12B H 0.3496 0.8381 0.0551 0.056 Uiso 1 1 d R U . . .
N1 N 0.2764(5) 0.6112(2) 0.33593(15) 0.0235(9) Uani 1 1 d . . . . .
N2 N 0.6524(6) 0.6013(2) 0.39089(16) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.0496(6) 0.8486(3) 0.3271(2) 0.0260(11) Uani 1 1 d . . . . .
H1 H -0.0281 0.8459 0.2867 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1109(6) 0.8413(3) 0.37054(19) 0.0249(11) Uani 1 1 d . . . . .
H2 H -0.0356 0.8417 0.4113 0.030 Uiso 1 1 calc R U . . .
C3 C -0.2668(7) 0.9040(3) 0.3632(2) 0.0297(12) Uani 1 1 d . . . . .
H3A H -0.3551 0.9000 0.3249 0.036 Uiso 1 1 calc R U . . .
H3B H -0.3601 0.9016 0.3942 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1565(8) 0.9742(3) 0.3666(3) 0.0418(14) Uani 1 1 d . . . . .
H4A H -0.0837 0.9812 0.4067 0.050 Uiso 1 1 calc R U . . .
H4B H -0.2616 1.0119 0.3585 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0017(8) 0.9789(3) 0.3229(3) 0.0448(15) Uani 1 1 d . . . . .
H5A H -0.0718 0.9759 0.2825 0.054 Uiso 1 1 calc R U . . .
H5B H 0.0753 1.0245 0.3272 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1592(7) 0.9200(3) 0.3334(2) 0.0330(13) Uani 1 1 d . . . . .
H6A H 0.2365 0.9243 0.3732 0.040 Uiso 1 1 calc R U . . .
H6B H 0.2616 0.9234 0.3048 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2134(7) 0.7911(3) 0.3328(2) 0.0255(11) Uani 1 1 d . . . . .
C8 C -0.2382(6) 0.7762(3) 0.36185(19) 0.0225(11) Uani 1 1 d . . . . .
C11 C 0.7733(8) 0.6546(3) 0.0186(2) 0.0442(14) Uani 1 1 d D U . . .
H11C H 0.7074 0.6770 -0.0161 0.053 Uiso 0.592(8) 1 d R U P A 1
H11D H 0.6756 0.6228 0.0326 0.053 Uiso 0.592(8) 1 d R U P A 1
H11E H 0.8343 0.6898 -0.0035 0.053 Uiso 0.408(8) 1 d R U P A 2
H11F H 0.6349 0.6456 -0.0004 0.053 Uiso 0.408(8) 1 d R U P A 2
C14 C 1.1300(8) 0.6343(3) 0.1071(2) 0.0399(13) Uani 1 1 d D U . . .
H14A H 1.1918 0.6100 0.1414 0.048 Uiso 0.592(8) 1 d R U P A 1
H14B H 1.2323 0.6660 0.0956 0.048 Uiso 0.592(8) 1 d R U P A 1
H14C H 1.0799 0.5987 0.1311 0.048 Uiso 0.408(8) 1 d R U P A 2
H14D H 1.2698 0.6465 0.1232 0.048 Uiso 0.408(8) 1 d R U P A 2
C9A C 0.9414(12) 0.6761(5) 0.1238(3) 0.032(2) Uani 0.592(8) 1 d D U P A 1
H9A H 0.8417 0.6457 0.1384 0.038 Uiso 0.592(8) 1 d R U P A 1
C10A C 0.8430(12) 0.7118(5) 0.0669(3) 0.0314(19) Uani 0.592(8) 1 d D U P A 1
H10A H 0.9441 0.7422 0.0529 0.038 Uiso 0.592(8) 1 d R U P A 1
C12A C 0.9719(14) 0.6172(6) 0.0054(4) 0.041(2) Uani 0.592(8) 1 d D U P A 1
H12C H 1.0693 0.6495 -0.0079 0.049 Uiso 0.592(8) 1 d R U P A 1
H12D H 0.9373 0.5830 -0.0246 0.049 Uiso 0.592(8) 1 d R U P A 1
C13A C 1.0703(18) 0.5802(6) 0.0598(4) 0.045(2) Uani 0.592(8) 1 d . U P A 1
H13A H 0.9731 0.5471 0.0722 0.054 Uiso 0.592(8) 1 d R U P A 1
H13B H 1.1929 0.5552 0.0521 0.054 Uiso 0.592(8) 1 d R U P A 1
C9B C 0.9859(15) 0.6997(6) 0.1042(4) 0.031(2) Uani 0.408(8) 1 d D U P A 2
H9B H 1.0397 0.7325 0.0785 0.037 Uiso 0.408(8) 1 d R U P A 2
C10B C 0.7596(16) 0.6824(6) 0.0781(5) 0.036(2) Uani 0.408(8) 1 d D U P A 2
H10B H 0.6943 0.6495 0.1014 0.043 Uiso 0.408(8) 1 d R U P A 2
C12B C 0.9060(18) 0.5870(6) 0.0173(7) 0.046(3) Uani 0.408(8) 1 d D U P A 2
H12E H 0.9074 0.5708 -0.0220 0.055 Uiso 0.408(8) 1 d R U P A 2
H12F H 0.8499 0.5509 0.0397 0.055 Uiso 0.408(8) 1 d R U P A 2
C13B C 1.128(2) 0.6042(10) 0.0449(5) 0.045(3) Uani 0.408(8) 1 d D U P A 2
H13C H 1.2185 0.5644 0.0446 0.054 Uiso 0.408(8) 1 d R U P A 2
H13D H 1.1812 0.6401 0.0218 0.054 Uiso 0.408(8) 1 d R U P A 2
C15 C 1.0100(7) 0.7315(3) 0.1669(2) 0.0347(14) Uani 1 1 d D . . . .
C16 C 0.6399(8) 0.7522(3) 0.0747(2) 0.0431(16) Uani 1 1 d D . . . .
C17 C 0.0889(7) 0.6233(3) 0.30463(19) 0.0259(11) Uani 1 1 d . . . . .
H17 H 0.0336 0.6694 0.3033 0.031 Uiso 1 1 calc R U . . .
C18 C -0.0256(7) 0.5708(3) 0.2745(2) 0.0304(12) Uani 1 1 d . . . . .
H18 H -0.1564 0.5810 0.2521 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0513(7) 0.5039(3) 0.2771(2) 0.0334(13) Uani 1 1 d . . . . .
H19 H -0.0281 0.4669 0.2579 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2466(8) 0.4909(3) 0.3082(2) 0.0345(13) Uani 1 1 d . . . . .
H20 H 0.3036 0.4450 0.3100 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3575(7) 0.5460(3) 0.3367(2) 0.0270(11) Uani 1 1 d . . . . .
C22 C 0.5700(7) 0.5401(3) 0.3698(2) 0.0263(11) Uani 1 1 d . . . . .
C23 C 0.6768(8) 0.4776(3) 0.3788(2) 0.0372(13) Uani 1 1 d . . . . .
H23 H 0.6144 0.4349 0.3644 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8800(8) 0.4783(3) 0.4096(2) 0.0427(15) Uani 1 1 d . . . . .
H24 H 0.9587 0.4364 0.4155 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9628(8) 0.5411(3) 0.4311(2) 0.0363(14) Uani 1 1 d . . . . .
H25 H 1.0988 0.5428 0.4526 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8464(7) 0.6015(3) 0.4210(2) 0.0320(13) Uani 1 1 d . . . . .
H26 H 0.9046 0.6446 0.4358 0.038 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'
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 178.99(15) . .
O1 U1 O9 92.05(15) . .
O2 U1 O9 87.43(15) . .
O1 U1 O3 94.61(14) . .
O2 U1 O3 86.31(15) . .
O9 U1 O3 145.60(12) . .
O1 U1 O5 87.05(13) . 1_655
O2 U1 O5 92.84(13) . 1_655
O9 U1 O5 143.02(12) . 1_655
O3 U1 O5 71.12(10) . 1_655
O1 U1 O7 91.80(15) . .
O2 U1 O7 87.21(15) . .
O9 U1 O7 71.93(13) . .
O3 U1 O7 141.30(12) . .
O5 U1 O7 71.16(11) 1_655 .
O1 U1 O8 87.72(14) . 1_455
O2 U1 O8 92.96(14) . 1_455
O9 U1 O8 72.89(12) . 1_455
O3 U1 O8 73.70(11) . 1_455
O5 U1 O8 143.86(11) 1_655 1_455
O7 U1 O8 144.77(12) . 1_455
O4 Cu1 O6 90.93(13) . 1_655
O4 Cu1 N2 172.82(15) . .
O6 Cu1 N2 95.67(15) 1_655 .
O4 Cu1 N1 93.59(15) . .
O6 Cu1 N1 160.15(14) 1_655 .
N2 Cu1 N1 81.14(16) . .
O4 Cu1 O11 90.73(13) . .
O6 Cu1 O11 100.96(13) 1_655 .
N2 Cu1 O11 85.25(14) . .
N1 Cu1 O11 98.30(14) . .
C7 O3 U1 170.6(4) . .
C7 O4 Cu1 117.0(3) . .
C8 O5 U1 139.4(3) . 1_455
C8 O6 Cu1 115.1(3) . 1_455
C15 O7 U1 144.9(3) . .
C15 O8 U1 137.6(3) . 1_655
C16 O9 U1 153.0(3) . .
Cu1 O11 H11A 114.0 . .
Cu1 O11 H11B 129.6 . .
H11A O11 H11B 100.3 . .
H12A O12 H12B 116.8 . .
C17 N1 C21 118.9(4) . .
C17 N1 Cu1 126.3(3) . .
C21 N1 Cu1 114.8(3) . .
C26 N2 C22 118.9(4) . .
C26 N2 Cu1 125.7(4) . .
C22 N2 Cu1 114.9(3) . .
C7 C1 C2 113.3(4) . .
C7 C1 C6 109.3(4) . .
C2 C1 C6 111.1(4) . .
C7 C1 H1 107.6 . .
C2 C1 H1 107.6 . .
C6 C1 H1 107.6 . .
C8 C2 C1 113.2(4) . .
C8 C2 C3 107.0(3) . .
C1 C2 C3 109.7(4) . .
C8 C2 H2 109.0 . .
C1 C2 H2 109.0 . .
C3 C2 H2 109.0 . .
C4 C3 C2 112.6(4) . .
C4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C3 C4 C5 111.5(5) . .
C3 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
C3 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 109.9(5) . .
C6 C5 H5A 109.7 . .
C4 C5 H5A 109.7 . .
C6 C5 H5B 109.7 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C5 C6 C1 110.9(4) . .
C5 C6 H6A 109.5 . .
C1 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 108.0 . .
O3 C7 O4 123.6(5) . .
O3 C7 C1 117.0(4) . .
O4 C7 C1 119.3(4) . .
O6 C8 O5 122.0(4) . .
O6 C8 C2 118.2(4) . .
O5 C8 C2 119.7(4) . .
C10B C11 C12B 114.5(8) . .
C12A C11 C10A 107.0(6) . .
C12A C11 H11C 109.7 . .
C10A C11 H11C 109.4 . .
C12A C11 H11D 111.8 . .
C10A C11 H11D 110.0 . .
H11C C11 H11D 108.8 . .
C10B C11 H11E 108.2 . .
C12B C11 H11E 108.2 . .
C10B C11 H11F 109.1 . .
C12B C11 H11F 108.9 . .
H11E C11 H11F 107.7 . .
C13A C14 C9A 113.3(6) . .
C13B C14 C9B 109.0(8) . .
C13A C14 H14A 107.5 . .
C9A C14 H14A 107.8 . .
C13A C14 H14B 110.7 . .
C9A C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
C13B C14 H14C 107.8 . .
C9B C14 H14C 110.8 . .
C13B C14 H14D 110.2 . .
C9B C14 H14D 110.4 . .
H14C C14 H14D 108.6 . .
C15 C9A C10A 108.0(7) . .
C15 C9A C14 111.1(6) . .
C10A C9A C14 105.8(6) . .
C15 C9A H9A 110.7 . .
C10A C9A H9A 110.3 . .
C14 C9A H9A 110.9 . .
C9A C10A C16 112.7(6) . .
C9A C10A C11 109.8(7) . .
C16 C10A C11 104.9(5) . .
C9A C10A H10A 109.4 . .
C16 C10A H10A 110.8 . .
C11 C10A H10A 109.1 . .
C13A C12A C11 109.2(7) . .
C13A C12A H12C 110.2 . .
C11 C12A H12C 111.0 . .
C13A C12A H12D 108.3 . .
C11 C12A H12D 109.8 . .
H12C C12A H12D 108.2 . .
C12A C13A C14 108.6(9) . .
C12A C13A H13A 109.5 . .
C14 C13A H13A 110.7 . .
C12A C13A H13B 110.5 . .
C14 C13A H13B 109.5 . .
H13A C13A H13B 108.0 . .
C10B C9B C14 112.1(7) . .
C10B C9B C15 115.1(8) . .
C14 C9B C15 106.5(6) . .
C10B C9B H9B 107.3 . .
C14 C9B H9B 107.2 . .
C15 C9B H9B 108.4 . .
C11 C10B C16 110.7(8) . .
C11 C10B C9B 105.9(8) . .
C16 C10B C9B 106.1(7) . .
C11 C10B H10B 111.3 . .
C16 C10B H10B 110.2 . .
C9B C10B H10B 112.5 . .
C13B C12B C11 107.6(11) . .
C13B C12B H12E 110.1 . .
C11 C12B H12E 111.0 . .
C13B C12B H12F 109.1 . .
C11 C12B H12F 110.1 . .
H12E C12B H12F 108.9 . .
C12B C13B C14 111.4(10) . .
C12B C13B H13C 111.3 . .
C14 C13B H13C 111.8 . .
C12B C13B H13D 107.7 . .
C14 C13B H13D 106.6 . .
H13C C13B H13D 107.8 . .
O7 C15 O8 121.2(5) . .
O7 C15 C9A 110.9(5) . .
O8 C15 C9A 127.6(5) . .
O7 C15 C9B 132.4(6) . .
O8 C15 C9B 105.3(6) . .
O10 C16 O9 122.3(5) . .
O10 C16 C10B 133.2(7) . .
O9 C16 C10B 101.7(7) . .
O10 C16 C10A 112.7(5) . .
O9 C16 C10A 124.6(5) . .
N1 C17 C18 122.1(5) . .
N1 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C19 C18 C17 119.3(5) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 119.3(5) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C19 C20 C21 119.0(5) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
N1 C21 C20 121.3(4) . .
N1 C21 C22 113.9(4) . .
C20 C21 C22 124.8(5) . .
N2 C22 C23 122.1(4) . .
N2 C22 C21 114.5(4) . .
C23 C22 C21 123.5(5) . .
C22 C23 C24 118.7(5) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
C25 C24 C23 118.8(5) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 119.4(5) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N2 C26 C25 122.1(5) . .
N2 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
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(4) .
U1 O2 1.772(4) .
U1 O9 2.306(3) .
U1 O3 2.353(3) .
U1 O5 2.386(3) 1_655
U1 O7 2.391(3) .
U1 O8 2.395(3) 1_455
Cu1 O4 1.966(3) .
Cu1 O6 1.982(3) 1_655
Cu1 N2 1.985(4) .
Cu1 N1 2.001(4) .
Cu1 O11 2.233(3) .
O3 C7 1.249(5) .
O4 C7 1.260(6) .
O5 C8 1.278(5) .
O5 U1 2.386(3) 1_455
O6 C8 1.268(5) .
O6 Cu1 1.982(3) 1_455
O7 C15 1.232(6) .
O8 C15 1.279(6) .
O8 U1 2.395(3) 1_655
O9 C16 1.259(6) .
O10 C16 1.225(6) .
O11 H11A 0.9332 .
O11 H11B 0.9935 .
O12 H12A 0.9736 .
O12 H12B 0.9346 .
N1 C17 1.345(6) .
N1 C21 1.352(6) .
N2 C26 1.350(6) .
N2 C22 1.350(6) .
C1 C7 1.519(7) .
C1 C2 1.531(6) .
C1 C6 1.534(7) .
C1 H1 1.0000 .
C2 C8 1.490(7) .
C2 C3 1.559(7) .
C2 H2 1.0000 .
C3 C4 1.516(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.523(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.515(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C11 C10B 1.481(13) .
C11 C12A 1.528(8) .
C11 C12B 1.551(9) .
C11 C10A 1.584(7) .
C11 H11C 0.9569 .
C11 H11D 0.9579 .
C11 H11E 0.9577 .
C11 H11F 0.9574 .
C14 C13A 1.516(11) .
C14 C13B 1.542(9) .
C14 C9A 1.542(7) .
C14 C9B 1.553(9) .
C14 H14A 0.9571 .
C14 H14B 0.9579 .
C14 H14C 0.9576 .
C14 H14D 0.9574 .
C9A C15 1.481(10) .
C9A C10A 1.540(8) .
C9A H9A 0.9580 .
C10A C16 1.548(7) .
C10A H10A 0.9580 .
C12A C13A 1.506(14) .
C12A H12C 0.9579 .
C12A H12D 0.9570 .
C13A H13A 0.9578 .
C13A H13B 0.9581 .
C9B C10B 1.539(9) .
C9B C15 1.557(8) .
C9B H9B 0.9576 .
C10B C16 1.537(9) .
C10B H10B 0.9579 .
C12B C13B 1.526(10) .
C12B H12E 0.9577 .
C12B H12F 0.9576 .
C13B H13C 0.9572 .
C13B H13D 0.9574 .
C17 C18 1.379(7) .
C17 H17 0.9500 .
C18 C19 1.370(7) .
C18 H18 0.9500 .
C19 C20 1.389(7) .
C19 H19 0.9500 .
C20 C21 1.389(7) .
C20 H20 0.9500 .
C21 C22 1.484(6) .
C22 C23 1.381(7) .
C23 C24 1.407(7) .
C23 H23 0.9500 .
C24 C25 1.380(8) .
C24 H24 0.9500 .
C25 C26 1.380(7) .
C25 H25 0.9500 .
C26 H26 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 O10 0.93 1.85 2.738(5) 158.7 4_576
O11 H11B O12 0.99 1.84 2.793(5) 159.5 4_676
O12 H12A O8 0.97 2.26 3.099(5) 144.1 1_455
O12 H12B O10 0.93 1.87 2.800(5) 171.7 .
