#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214296.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_7214296
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Chiral one- to three-dimensional uranyl--organic assemblies from
 (1R,3S)-(+)-camphoric acid
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2996
_journal_paper_doi               10.1039/c3ce42613k
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H60 Cu N2 O18 U2'
_chemical_formula_weight         1396.50
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 109.813(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5109(15)
_cell_length_b                   18.8200(10)
_cell_length_c                   13.9091(11)
_cell_measurement_reflns_used    79699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.11
_cell_volume                     4805.0(6)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (451 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  0.0336
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79699
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.234
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.117(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12387
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0678
_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)+(0.1009P)²+37.8832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                8355
_reflns_number_total             12387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42613k1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7214296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
U1 U 0.727682(18) 0.471379(12) 0.73013(3) 0.04663(14) Uani 1 1 d .
U2 U 0.77202(2) 0.47104(3) 1.27943(3) 0.05199(15) Uani 1 1 d .
Cu Cu 0.75143(7) 0.4684(2) 1.00705(15) 0.0647(5) Uani 1 1 d .
O1 O 0.7195(4) 0.5308(5) 0.8257(7) 0.051(2) Uani 1 1 d .
O2 O 0.7328(5) 0.4136(5) 0.6340(8) 0.056(2) Uani 1 1 d U
O3 O 0.7851(5) 0.4154(5) 1.1831(7) 0.049(2) Uani 1 1 d .
O4 O 0.7596(6) 0.5248(7) 1.3775(9) 0.072(3) Uani 1 1 d .
O5 O 0.7033(4) 0.5694(4) 0.6095(6) 0.0412(18) Uani 1 1 d .
O6 O 0.8195(4) 0.5496(5) 0.7030(7) 0.053(2) Uani 1 1 d .
O7 O 0.8163(4) 0.8861(5) 0.6989(7) 0.052(2) Uani 1 1 d .
O8 O 0.7028(4) 0.8705(5) 0.6047(7) 0.049(2) Uani 1 1 d .
O9 O 0.6896(5) 0.3758(5) 0.8048(7) 0.054(2) Uani 1 1 d U
O10 O 0.6915(5) 0.3821(6) 0.9668(8) 0.064(3) Uani 1 1 d .
O11 O 0.6900(6) 0.0680(5) 0.7955(8) 0.060(3) Uani 1 1 d .
O12 O 0.6870(5) 0.0517(5) 0.9499(8) 0.059(3) Uani 1 1 d .
O13 O 0.8347(4) 0.4158(5) 1.0032(8) 0.058(3) Uani 1 1 d .
O14 O 0.8368(4) 0.4267(6) 0.8441(9) 0.064(3) Uani 1 1 d .
O15 O 0.6583(5) 0.5119(6) 1.1630(8) 0.069(3) Uani 1 1 d .
O16 O 0.6653(5) 0.5198(6) 1.0079(9) 0.066(3) Uani 1 1 d .
O17 O 0.5985(4) 0.4799(7) 0.6534(6) 0.054(3) Uani 1 1 d .
O18 O 0.9020(4) 0.4754(8) 1.3627(6) 0.0515(19) Uani 1 1 d .
N1 N 0.4818(9) 0.5080(13) 0.6225(14) 0.110(7) Uani 1 1 d .
N2 N 1.0211(5) 0.4580(7) 1.3834(8) 0.061(4) Uani 1 1 d D
C1 C 0.7912(7) 0.6554(7) 0.5920(10) 0.048(3) Uani 1 1 d .
H1 H 0.8410 0.6483 0.5922 0.058 Uiso 1 1 calc R
C2 C 0.7920(9) 0.7174(9) 0.6592(12) 0.075(4) Uani 1 1 d .
C3 C 0.7868(6) 0.7853(7) 0.5878(10) 0.044(3) Uani 1 1 d .
C4 C 0.7238(10) 0.7537(8) 0.4910(14) 0.074(5) Uani 1 1 d .
H4A H 0.7225 0.7777 0.4287 0.089 Uiso 1 1 calc R
H4B H 0.6766 0.7582 0.4992 0.089 Uiso 1 1 calc R
C5 C 0.7461(8) 0.6719(9) 0.4891(11) 0.067(5) Uani 1 1 d U
H5A H 0.7031 0.6420 0.4678 0.080 Uiso 1 1 calc R
H5B H 0.7727 0.6649 0.4423 0.080 Uiso 1 1 calc R
C6 C 0.7688(6) 0.5882(7) 0.6363(10) 0.046(3) Uani 1 1 d .
C7 C 0.7717(7) 0.8514(8) 0.6348(11) 0.053(3) Uani 1 1 d .
C8 C 0.8700(8) 0.7156(11) 0.7507(12) 0.081(4) Uani 1 1 d U
H8A H 0.8684 0.6815 0.8012 0.122 Uiso 1 1 calc R
H8B H 0.8806 0.7618 0.7815 0.122 Uiso 1 1 calc R
H8C H 0.9074 0.7024 0.7236 0.122 Uiso 1 1 calc R
C9 C 0.7380(7) 0.7201(9) 0.7126(10) 0.058(3) Uani 1 1 d .
H9A H 0.6903 0.7278 0.6636 0.087 Uiso 1 1 calc R
H9B H 0.7500 0.7583 0.7612 0.087 Uiso 1 1 calc R
H9C H 0.7387 0.6759 0.7475 0.087 Uiso 1 1 calc R
C10 C 0.8563(8) 0.7920(8) 0.5575(15) 0.080(5) Uani 1 1 d .
H10A H 0.8565 0.8374 0.5260 0.120 Uiso 1 1 calc R
H10B H 0.8566 0.7549 0.5103 0.120 Uiso 1 1 calc R
H10C H 0.8988 0.7879 0.6175 0.120 Uiso 1 1 calc R
C11 C 0.6325(9) 0.2849(9) 0.8692(12) 0.072(2) Uani 1 1 d DU
C12 C 0.6718(6) 0.2231(11) 0.8413(10) 0.086(5) Uani 1 1 d DU
C13 C 0.6295(9) 0.1555(9) 0.8597(14) 0.071(2) Uani 1 1 d U
H13 H 0.5863 0.1504 0.7984 0.086 Uiso 1 1 calc R
C14 C 0.6031(10) 0.1728(7) 0.9432(14) 0.079(2) Uani 1 1 d DU
H14A H 0.6305 0.1470 1.0046 0.094 Uiso 1 1 calc R
H14B H 0.5519 0.1607 0.9252 0.094 Uiso 1 1 calc R
C15 C 0.6144(10) 0.2538(7) 0.9600(12) 0.080(2) Uani 1 1 d DU
H15A H 0.5705 0.2756 0.9643 0.096 Uiso 1 1 calc R
H15B H 0.6540 0.2630 1.0233 0.096 Uiso 1 1 calc R
C16 C 0.6756(6) 0.3555(7) 0.8822(11) 0.049(3) Uani 1 1 d .
C17 C 0.6721(5) 0.0863(7) 0.8708(11) 0.044(3) Uani 1 1 d .
C18 C 0.6702(9) 0.2277(10) 0.7300(10) 0.081(2) Uani 1 1 d DU
H18A H 0.6894 0.2728 0.7191 0.122 Uiso 1 1 calc R
H18B H 0.6209 0.2230 0.6845 0.122 Uiso 1 1 calc R
H18C H 0.6993 0.1902 0.7172 0.122 Uiso 1 1 calc R
C19 C 0.7516(6) 0.2206(11) 0.8949(15) 0.090(5) Uani 1 1 d DU
H19A H 0.7614 0.2168 0.9672 0.136 Uiso 1 1 calc R
H19B H 0.7734 0.2632 0.8807 0.136 Uiso 1 1 calc R
H19C H 0.7716 0.1801 0.8717 0.136 Uiso 1 1 calc R
C20 C 0.5583(9) 0.2928(9) 0.7851(14) 0.081(2) Uani 1 1 d U
H20A H 0.5377 0.3381 0.7914 0.121 Uiso 1 1 calc R
H20B H 0.5264 0.2557 0.7917 0.121 Uiso 1 1 calc R
H20C H 0.5642 0.2894 0.7195 0.121 Uiso 1 1 calc R
C21 C 0.9356(6) 0.3673(7) 0.9685(10) 0.048(2) Uani 1 1 d DU
H21 H 0.9387 0.3382 0.9135 0.058 Uiso 0.50 1 d PR
C22 C 1.0000 0.4204(9) 1.0000 0.061(3) Uani 1 2 d SDU
C23 C 0.9687(8) 0.3287(13) 1.0697(15) 0.055(4) Uani 0.50 1 d PDU
H23A H 0.9488 0.2815 1.0590 0.066 Uiso 0.50 1 d PR
H23B H 0.9529 0.3509 1.1206 0.066 Uiso 0.50 1 d PR
C24 C 1.0527(7) 0.3191(8) 1.1122(12) 0.065(3) Uani 1 1 d DU
H24A H 1.0694 0.2717 1.1078 0.078 Uiso 0.50 1 d PR
H24B H 1.0746 0.3372 1.1803 0.078 Uiso 0.50 1 d PR
H24D H 1.0923 0.2860 1.1363 0.097 Uiso 0.50 1 d PR
H24E H 1.0500 0.3473 1.1684 0.097 Uiso 0.50 1 d PR
H24F H 1.0079 0.2936 1.0825 0.097 Uiso 0.50 1 d PR
C25 C 0.8634(6) 0.4061(6) 0.9356(9) 0.040(3) Uani 1 1 d U
C26A C 0.9970(14) 0.4880(11) 1.0568(15) 0.057(4) Uani 0.50 1 d PDU
H26A H 1.0419 0.5135 1.0702 0.086 Uiso 0.50 1 d PR
H26B H 0.9571 0.5173 1.0171 0.086 Uiso 0.50 1 d PR
H26C H 0.9906 0.4759 1.1203 0.086 Uiso 0.50 1 d PR
C26B C 1.0088(16) 0.4361(13) 0.8948(12) 0.062(4) Uani 0.50 1 d PDU
H26D H 0.9639 0.4616 0.8814 0.092 Uiso 0.50 1 d PR
H26E H 1.0486 0.4654 0.9344 0.092 Uiso 0.50 1 d PR
H26F H 1.0151 0.4239 0.8313 0.092 Uiso 0.50 1 d PR
C27 C 0.5662(6) 0.5712(7) 1.0346(10) 0.043(2) Uani 1 1 d U
H27 H 0.5691 0.6022 1.0907 0.051 Uiso 0.50 1 d PR
C28 C 0.4987(13) 0.5192(9) 1.0273(12) 0.030(5) Uani 0.50 1 d PD
C29 C 0.5578(8) 0.6196(8) 0.9503(12) 0.072(3) Uani 1 1 d DU
H29A H 0.5827 0.6039 0.9054 0.086 Uiso 0.50 1 d PR
H29B H 0.5726 0.6673 0.9720 0.086 Uiso 0.50 1 d PR
H29D H 0.6008 0.6481 0.9634 0.107 Uiso 0.50 1 d PR
H29E H 0.5499 0.5923 0.8891 0.107 Uiso 0.50 1 d PR
H29F H 0.5166 0.6499 0.9418 0.107 Uiso 0.50 1 d PR
C30 C 0.4740(9) 0.6121(15) 0.898(2) 0.059(4) Uani 0.50 1 d PDU
H30A H 0.4627 0.5885 0.8337 0.071 Uiso 0.50 1 d PR
H30B H 0.4535 0.6589 0.8867 0.071 Uiso 0.50 1 d PR
C31 C 0.6356(6) 0.5301(8) 1.0713(13) 0.055(4) Uani 1 1 d .
C32 C 0.4987(12) 0.4572(10) 0.9569(17) 0.044(6) Uani 0.50 1 d PDU
H32A H 0.4594 0.4251 0.9520 0.066 Uiso 0.50 1 d PR
H32B H 0.4933 0.4755 0.8903 0.066 Uiso 0.50 1 d PR
H32C H 0.5442 0.4324 0.9837 0.066 Uiso 0.50 1 d PR
C33 C 0.4976(13) 0.4891(13) 1.1285(14) 0.052(6) Uani 0.50 1 d PDU
H33A H 0.4569 0.4576 1.1171 0.077 Uiso 0.50 1 d PR
H33B H 0.5419 0.4644 1.1651 0.077 Uiso 0.50 1 d PR
H33C H 0.4921 0.5292 1.1678 0.077 Uiso 0.50 1 d PR
C34 C 0.5478(6) 0.5240(9) 0.6468(9) 0.057(4) Uani 1 1 d .
C35 C 0.5629(8) 0.6022(10) 0.6687(13) 0.073(3) Uani 1 1 d U
H35A H 0.5917 0.6106 0.7398 0.088 Uiso 1 1 calc R
H35B H 0.5872 0.6230 0.6251 0.088 Uiso 1 1 calc R
C36 C 0.4894(9) 0.6286(11) 0.6441(15) 0.090(4) Uani 1 1 d U
H36A H 0.4788 0.6617 0.5875 0.108 Uiso 1 1 calc R
H36B H 0.4850 0.6540 0.7025 0.108 Uiso 1 1 calc R
C37 C 0.4349(8) 0.5687(10) 0.6160(13) 0.077(4) Uani 1 1 d U
H37A H 0.4088 0.5649 0.6639 0.092 Uiso 1 1 calc R
H37B H 0.4003 0.5746 0.5474 0.092 Uiso 1 1 calc R
C38 C 0.4579(12) 0.4336(11) 0.6022(17) 0.085(6) Uani 1 1 d U
H38A H 0.4973 0.4025 0.6380 0.127 Uiso 1 1 calc R
H38B H 0.4434 0.4244 0.5301 0.127 Uiso 1 1 calc R
H38C H 0.4174 0.4253 0.6251 0.127 Uiso 1 1 calc R
C39 C 0.9519(7) 0.4366(7) 1.3621(10) 0.047(3) Uani 1 1 d .
C40 C 0.9551(8) 0.3583(10) 1.3444(11) 0.073(5) Uani 1 1 d .
H40A H 0.9308 0.3472 1.2727 0.088 Uiso 1 1 calc R
H40B H 0.9313 0.3322 1.3844 0.088 Uiso 1 1 calc R
C41 C 1.0354(9) 0.3382(10) 1.3770(15) 0.079(5) Uani 1 1 d U
H41A H 1.0513 0.3155 1.4435 0.095 Uiso 1 1 calc R
H41B H 1.0445 0.3064 1.3278 0.095 Uiso 1 1 calc R
C42 C 1.0734(8) 0.4073(11) 1.3809(12) 0.076(5) Uani 1 1 d .
H42A H 1.1164 0.4105 1.4416 0.091 Uiso 1 1 calc R
H42B H 1.0875 0.4136 1.3210 0.091 Uiso 1 1 calc R
C43 C 1.0419(9) 0.5356(8) 1.3968(13) 0.075(5) Uani 1 1 d D
H43A H 1.0668 0.5482 1.3504 0.113 Uiso 1 1 calc R
H43B H 1.0734 0.5438 1.4658 0.113 Uiso 1 1 calc R
H43C H 0.9988 0.5640 1.3828 0.113 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'
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'
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
O2 U1 O1 178.2(4) . .
O2 U1 O9 88.3(4) . .
O1 U1 O9 91.6(4) . .
O2 U1 O14 91.1(4) . .
O1 U1 O14 90.6(4) . .
O9 U1 O14 76.9(3) . .
O2 U1 O17 91.5(4) . .
O1 U1 O17 86.7(4) . .
O9 U1 O17 78.6(4) . .
O14 U1 O17 155.3(4) . .
O2 U1 O5 89.6(4) . .
O1 U1 O5 89.6(4) . .
O9 U1 O5 151.6(3) . .
O14 U1 O5 131.4(3) . .
O17 U1 O5 73.2(3) . .
O2 U1 O6 91.2(4) . .
O1 U1 O6 89.6(4) . .
O9 U1 O6 153.9(3) . .
O14 U1 O6 77.0(3) . .
O17 U1 O6 127.5(4) . .
O5 U1 O6 54.4(3) . .
O4 U2 O3 178.7(5) . .
O4 U2 O11 92.5(5) . 4_657
O3 U2 O11 88.6(4) . 4_657
O4 U2 O15 90.0(5) . .
O3 U2 O15 90.9(4) . .
O11 U2 O15 79.0(4) 4_657 .
O4 U2 O18 90.4(4) . .
O3 U2 O18 89.2(4) . .
O11 U2 O18 75.3(4) 4_657 .
O15 U2 O18 154.3(4) . .
O4 U2 O8 89.1(5) . 4_647
O3 U2 O8 89.6(4) . 4_647
O11 U2 O8 151.6(3) 4_657 4_647
O15 U2 O8 129.4(3) . 4_647
O18 U2 O8 76.3(4) . 4_647
O4 U2 O7 89.6(5) . 4_647
O3 U2 O7 89.7(4) . 4_647
O11 U2 O7 155.1(3) 4_657 4_647
O15 U2 O7 76.3(3) . 4_647
O18 U2 O7 129.4(4) . 4_647
O8 U2 O7 53.1(3) 4_647 4_647
O13 Cu O12 89.1(4) . 4_657
O13 Cu O16 178.2(5) . .
O12 Cu O16 92.5(4) 4_657 .
O13 Cu O10 89.6(4) . .
O12 Cu O10 178.1(5) 4_657 .
O16 Cu O10 88.9(4) . .
O13 Cu O3 83.0(4) . .
O12 Cu O3 95.1(4) 4_657 .
O16 Cu O3 97.6(4) . .
O10 Cu O3 83.3(4) . .
O13 Cu O1 97.5(4) . .
O12 Cu O1 81.8(4) 4_657 .
O16 Cu O1 82.0(4) . .
O10 Cu O1 99.7(4) . .
O3 Cu O1 176.9(4) . .
U1 O1 Cu 112.3(4) . .
U2 O3 Cu 116.2(5) . .
C6 O5 U1 93.9(7) . .
C6 O6 U1 91.4(7) . .
C7 O7 U2 94.7(8) . 4_657
C7 O8 U2 92.7(8) . 4_657
C16 O9 U1 144.6(9) . .
C16 O10 Cu 123.1(9) . .
C17 O11 U2 143.3(9) . 4_647
C17 O12 Cu 129.7(9) . 4_647
C25 O13 Cu 133.6(10) . .
C25 O14 U1 139.7(8) . .
C31 O15 U2 135.1(9) . .
C31 O16 Cu 134.8(11) . .
C34 O17 U1 139.0(10) . .
C39 O18 U2 133.7(11) . .
C34 N1 C37 113(2) . .
C34 N1 C38 120.7(19) . .
C37 N1 C38 125.9(19) . .
C39 N2 C42 118.3(13) . .
C39 N2 C43 121.7(11) . .
C42 N2 C43 119.5(12) . .
C5 C1 C2 109.1(14) . .
C5 C1 C6 114.6(11) . .
C2 C1 C6 109.8(10) . .
C5 C1 H1 107.7 . .
C2 C1 H1 107.7 . .
C6 C1 H1 107.7 . .
C9 C2 C1 118.8(13) . .
C9 C2 C3 112.2(14) . .
C1 C2 C3 104.5(11) . .
C9 C2 C8 104.3(12) . .
C1 C2 C8 106.5(14) . .
C3 C2 C8 110.5(12) . .
C7 C3 C10 111.9(11) . .
C7 C3 C4 118.3(11) . .
C10 C3 C4 107.1(12) . .
C7 C3 C2 112.2(11) . .
C10 C3 C2 110.8(11) . .
C4 C3 C2 95.4(11) . .
C3 C4 C5 103.7(14) . .
C3 C4 H4A 111.0 . .
C5 C4 H4A 111.0 . .
C3 C4 H4B 111.0 . .
C5 C4 H4B 111.0 . .
H4A C4 H4B 109.0 . .
C1 C5 C4 105.6(14) . .
C1 C5 H5A 110.6 . .
C4 C5 H5A 110.6 . .
C1 C5 H5B 110.6 . .
C4 C5 H5B 110.6 . .
H5A C5 H5B 108.8 . .
O5 C6 O6 120.0(11) . .
O5 C6 C1 120.9(10) . .
O6 C6 C1 119.2(10) . .
O5 C6 U1 59.7(6) . .
O6 C6 U1 60.5(6) . .
C1 C6 U1 175.6(9) . .
O7 C7 O8 119.5(13) . .
O7 C7 C3 125.4(11) . .
O8 C7 C3 115.1(12) . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C9 H9A 109.5 . .
C2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C3 C10 H10A 109.5 . .
C3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C20 108.0(14) . .
C12 C11 C15 101.3(11) . .
C20 C11 C15 104.1(14) . .
C12 C11 C16 112.7(12) . .
C20 C11 C16 110.0(12) . .
C15 C11 C16 119.9(13) . .
C19 C12 C11 115.6(15) . .
C19 C12 C18 99.7(12) . .
C11 C12 C18 112.0(14) . .
C19 C12 C13 114.2(16) . .
C11 C12 C13 103.7(9) . .
C18 C12 C13 111.9(13) . .
C14 C13 C17 115.9(14) . .
C14 C13 C12 107.2(13) . .
C17 C13 C12 114.0(12) . .
C14 C13 H13 106.4 . .
C17 C13 H13 106.4 . .
C12 C13 H13 106.4 . .
C13 C14 C15 105.6(12) . .
C13 C14 H14A 110.6 . .
C15 C14 H14A 110.6 . .
C13 C14 H14B 110.6 . .
C15 C14 H14B 110.6 . .
H14A C14 H14B 108.8 . .
C11 C15 C14 108.2(11) . .
C11 C15 H15A 110.1 . .
C14 C15 H15A 110.1 . .
C11 C15 H15B 110.1 . .
C14 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
O10 C16 O9 130.1(13) . .
O10 C16 C11 114.5(13) . .
O9 C16 C11 115.4(12) . .
O12 C17 O11 123.5(13) . .
O12 C17 C13 120.1(13) . .
O11 C17 C13 116.4(12) . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C11 C20 H20A 109.5 . .
C11 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C11 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C25 C21 C23 124.9(12) . .
C23 C21 C24 106.0(14) . 2_757
C25 C21 C22 111.0(10) . .
C25 C21 H21 109.7 . .
C23 C21 H21 110.1 . .
C22 C21 H21 109.3 . .
C26A C22 C21 124.6(11) . 2_757
C26A C22 C21 121.3(11) . .
C21 C22 C21 99.6(13) 2_757 .
C26A C22 C26B 111.6(9) . .
C21 C22 C26B 101.2(11) . .
C21 C23 C24 118.1(14) . .
C21 C23 H23A 106.0 . .
C24 C23 H23A 105.8 . .
C21 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 107.6 . .
C21 C23 H24F 123.5 . .
C24 C23 H24F 36.4 . .
H23A C23 H24F 69.8 . .
H23B C23 H24F 125.9 . .
C21 C24 C23 93.0(11) 2_757 .
C21 C24 H24A 111.6 2_757 .
C23 C24 H24A 114.9 . .
C21 C24 H24B 113.0 2_757 .
C23 C24 H24B 113.2 . .
H24A C24 H24B 110.2 . .
C21 C24 H24D 109.9 2_757 .
C21 C24 H24E 109.6 2_757 .
H24D C24 H24E 109.5 . .
C21 C24 H24F 108.9 2_757 .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
O13 C25 O14 125.0(12) . .
O13 C25 C21 116.6(11) . .
O14 C25 C21 118.4(11) . .
C22 C26A H26A 109.1 . .
C22 C26A H26B 110.6 . .
H26A C26A H26B 109.5 . .
C22 C26A H26C 108.7 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
H26D C26B H26E 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C29 C27 C31 116.4(11) . .
C29 C27 C28 95.5(11) . 2_657
C31 C27 C28 109.1(11) . 2_657
C29 C27 C30 103.0(14) . 2_657
C31 C27 C30 128.1(13) . 2_657
C28 C27 C30 98.7(11) 2_657 2_657
C29 C27 C28 117.5(11) . .
C31 C27 C28 109.4(11) . .
C29 C27 H27 103.6 . .
C31 C27 H27 103.9 . .
C28 C27 H27 103.9 . .
C33 C28 C32 108.1(18) . .
C33 C28 C27 117.9(16) . 2_657
C32 C28 C27 107.1(14) . 2_657
C33 C28 C27 115.7(17) . .
C32 C28 C27 109.1(14) . .
C28 C28 C30 114.1(15) 2_657 2_657
C27 C29 H29A 112.9 . .
C30 C29 H29A 110.8 . .
C27 C29 H29B 113.1 . .
C30 C29 H29B 113.0 . .
H29A C29 H29B 109.1 . .
C27 C29 H29D 110.1 . .
C27 C29 H29E 108.8 . .
H29D C29 H29E 109.5 . .
C27 C29 H29F 109.5 . .
H29D C29 H29F 109.5 . .
H29E C29 H29F 109.5 . .
C29 C30 C27 114.8(17) . 2_657
C29 C30 H30A 110.4 . .
C27 C30 H30A 108.8 2_657 .
C28 C30 H30A 91.0 2_657 .
C29 C30 H30B 108.0 . .
C27 C30 H30B 106.3 2_657 .
H30A C30 H30B 108.3 . .
O16 C31 O15 127.1(12) . .
O16 C31 C27 115.6(14) . .
O15 C31 C27 117.3(12) . .
C33 C32 C28 103.6(18) 2_657 .
C28 C32 H32A 110.7 . .
C28 C32 H32B 108.8 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 103.8 2_657 .
C28 C32 H32C 108.9 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 H33A 110.3 . .
C28 C33 H33B 112.2 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 105.8 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N1 C34 C35 113.7(15) . .
O17 C34 C35 121.9(12) . .
C36 C35 C34 100.2(13) . .
C36 C35 H35A 111.7 . .
C34 C35 H35A 111.7 . .
C36 C35 H35B 111.7 . .
C34 C35 H35B 111.7 . .
H35A C35 H35B 109.5 . .
C35 C36 C37 111.1(16) . .
C35 C36 H36A 109.4 . .
C37 C36 H36A 109.4 . .
C35 C36 H36B 109.4 . .
C37 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
N1 C37 C36 101.5(15) . .
N1 C37 H37A 111.5 . .
C36 C37 H37A 111.5 . .
N1 C37 H37B 111.5 . .
C36 C37 H37B 111.5 . .
H37A C37 H37B 109.3 . .
N1 C38 H38A 109.5 . .
N1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O18 C39 N2 124.4(13) . .
O18 C39 C40 131.9(13) . .
N2 C39 C40 103.7(11) . .
C39 C40 C41 106.9(14) . .
C39 C40 H40A 110.3 . .
C41 C40 H40A 110.3 . .
C39 C40 H40B 110.3 . .
C41 C40 H40B 110.3 . .
H40A C40 H40B 108.6 . .
C42 C41 C40 104.1(14) . .
C42 C41 H41A 110.9 . .
C40 C41 H41A 110.9 . .
C42 C41 H41B 110.9 . .
C40 C41 H41B 110.9 . .
H41A C41 H41B 109.0 . .
N2 C42 C41 103.8(11) . .
N2 C42 H42A 111.0 . .
C41 C42 H42A 111.0 . .
N2 C42 H42B 111.0 . .
C41 C42 H42B 111.0 . .
H42A C42 H42B 109.0 . .
N2 C43 H43A 109.5 . .
N2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.753(10) .
U1 O1 1.785(10) .
U1 O9 2.321(9) .
U1 O14 2.338(9) .
U1 O17 2.386(7) .
U1 O5 2.430(8) .
U1 O6 2.445(9) .
U2 O4 1.780(11) .
U2 O3 1.785(10) .
U2 O11 2.342(11) 4_657
U2 O15 2.387(8) .
U2 O18 2.406(7) .
U2 O8 2.425(10) 4_647
U2 O7 2.444(9) 4_647
Cu O13 1.918(8) .
Cu O12 1.941(10) 4_657
Cu O16 1.942(9) .
Cu O10 1.968(9) .
Cu O3 2.517(10) .
Cu O1 2.657(10) .
O5 C6 1.254(13) .
O6 C6 1.321(14) .
O7 C7 1.205(16) .
O7 U2 2.444(9) 4_657
O8 C7 1.315(14) .
O8 U2 2.425(10) 4_657
O9 C16 1.256(16) .
O10 C16 1.219(16) .
O11 C17 1.259(16) .
O11 U2 2.342(11) 4_647
O12 C17 1.227(15) .
O12 Cu 1.941(10) 4_647
O13 C25 1.260(15) .
O14 C25 1.261(15) .
O15 C31 1.247(17) .
O16 C31 1.224(16) .
O17 C34 1.271(17) .
O18 C39 1.219(16) .
N1 C34 1.25(2) .
N1 C37 1.45(2) .
N1 C38 1.47(3) .
N2 C39 1.343(16) .
N2 C42 1.405(19) .
N2 C43 1.510(9) .
C1 C5 1.438(18) .
C1 C2 1.49(2) .
C1 C6 1.533(18) .
C1 H1 0.9800 .
C2 C9 1.482(17) .
C2 C3 1.60(2) .
C2 C8 1.62(2) .
C3 C7 1.481(19) .
C3 C10 1.556(16) .
C3 C4 1.598(18) .
C4 C5 1.60(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
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 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.52(2) .
C11 C20 1.53(2) .
C11 C15 1.537(9) .
C11 C16 1.55(2) .
C12 C19 1.481(9) .
C12 C18 1.539(9) .
C12 C13 1.58(3) .
C13 C14 1.46(2) .
C13 C17 1.52(2) .
C13 H13 0.9800 .
C14 C15 1.547(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C25 1.514(16) .
C21 C23 1.520(10) .
C21 C24 1.520(19) 2_757
C21 C22 1.548(16) .
C21 H21 0.9601 .
C22 C26A 1.509(10) .
C22 C26B 1.558(10) .
C23 C24 1.552(10) .
C23 H23A 0.9597 .
C23 H23B 0.9601 .
C24 H24A 0.9600 .
C24 H24B 0.9601 .
C24 H24D 0.9600 .
C24 H24E 0.9601 .
C24 H24F 0.9600 .
C26A H26A 0.9601 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C26B H26D 0.9596 .
C26B H26E 0.9601 .
C26B H26F 0.9600 .
C27 C29 1.449(19) .
C27 C31 1.492(16) .
C27 C28 1.62(2) .
C27 H27 0.9599 .
C28 C33 1.524(10) .
C28 C32 1.525(10) .
C29 C30 1.552(10) .
C29 H29A 0.9601 .
C29 H29B 0.9600 .
C29 H29D 0.9600 .
C29 H29E 0.9601 .
C29 H29F 0.9600 .
C30 H30A 0.9599 .
C30 H30B 0.9602 .
C32 H32A 0.9598 .
C32 H32B 0.9599 .
C32 H32C 0.9602 .
C33 H33A 0.9599 .
C33 H33B 0.9601 .
C33 H33C 0.9602 .
C34 C35 1.51(2) .
C35 C36 1.44(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.51(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.50(2) .
C40 C41 1.52(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.49(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
