#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/82/7108209.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_7108209
loop_
_publ_author_name
'Anna-Corina Schmidt'
'Alexey V. Nizovtsev'
'Andreas Scheurer'
'Frank W. Heinemann'
'Karsten Meyer'
_publ_section_title
;
 Uranium-Mediated Reductive Conversion of CO2 to CO and Carbonate in a
 Single-Vessel, Closed Synthetic Cycle
;
_journal_name_full               Chem.Commun.
_journal_page_first              8634
_journal_paper_doi               10.1039/c2cc34150f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C90 H132 N6 O7 U2, 2(C6 H14)'
_chemical_formula_sum            'C102 H160 N6 O7 U2'
_chemical_formula_weight         2058.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.653(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.955(2)
_cell_length_b                   20.947(2)
_cell_length_c                   23.302(3)
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.59
_cell_volume                     10357.0(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43578
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.394
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         10559
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+7.8524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                6169
_reflns_number_total             10559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34150f.txt
_cod_data_source_block           acs1003
_cod_original_cell_volume        10357(2)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.964129(17) 0.140539(13) 0.649349(13) 0.04285(13) Uani 1 1 d . A .
O1 O 1.0393(3) 0.0703(3) 0.6638(3) 0.0618(19) Uani 1 1 d . . .
O2 O 0.9844(3) 0.2437(2) 0.6588(2) 0.0442(15) Uani 1 1 d . . .
O3 O 0.8722(3) 0.1093(3) 0.6401(3) 0.0622(17) Uani 1 1 d U . .
O4 O 1.0000 0.1377(4) 0.7500 0.080(4) Uani 1 2 d S . .
N1 N 0.9993(3) 0.1565(3) 0.5548(3) 0.0333(15) Uani 1 1 d . . .
N2 N 0.8799(3) 0.2014(3) 0.5394(3) 0.0334(15) Uani 1 1 d . . .
N3 N 0.9042(3) 0.0664(3) 0.5429(3) 0.0324(15) Uani 1 1 d . . .
C1 C 0.9752(3) 0.2198(3) 0.5250(3) 0.0330(18) Uani 1 1 d . A .
H1A H 0.9878 0.2276 0.4907 0.040 Uiso 1 1 calc R . .
H1B H 0.9948 0.2533 0.5584 0.040 Uiso 1 1 calc R . .
C2 C 0.9046(3) 0.2249(3) 0.4960(3) 0.0310(18) Uani 1 1 d . A .
H2A H 0.8921 0.2701 0.4852 0.037 Uiso 1 1 calc R . .
H2B H 0.8851 0.2002 0.4551 0.037 Uiso 1 1 calc R . .
C3 C 0.8272(4) 0.1570(4) 0.5057(4) 0.041(2) Uani 1 1 d . A .
H3A H 0.7956 0.1775 0.4654 0.049 Uiso 1 1 calc R . .
H3B H 0.8068 0.1490 0.5335 0.049 Uiso 1 1 calc R . .
C4 C 0.8463(4) 0.0934(4) 0.4887(4) 0.0370(19) Uani 1 1 d . A .
H4B H 0.8113 0.0626 0.4767 0.044 Uiso 1 1 calc R . .
H4C H 0.8537 0.0993 0.4506 0.044 Uiso 1 1 calc R . .
C5 C 0.9509(4) 0.0492(3) 0.5203(4) 0.0357(19) Uani 1 1 d . A .
H5A H 0.9302 0.0216 0.4815 0.043 Uiso 1 1 calc R . .
H5B H 0.9853 0.0242 0.5546 0.043 Uiso 1 1 calc R . .
C6 C 0.9787(4) 0.1065(4) 0.5038(4) 0.0374(19) Uani 1 1 d . A .
H6A H 1.0152 0.0928 0.4980 0.045 Uiso 1 1 calc R . .
H6B H 0.9468 0.1249 0.4623 0.045 Uiso 1 1 calc R . .
C7 C 1.0692(4) 0.1611(4) 0.5920(5) 0.055(3) Uani 1 1 d . A .
H7A H 1.0800 0.1889 0.6300 0.066 Uiso 1 1 calc R . .
H7B H 1.0849 0.1823 0.5643 0.066 Uiso 1 1 calc R . .
C8 C 1.1037(4) 0.0983(4) 0.6155(5) 0.060(3) Uani 1 1 d U . .
C9 C 1.0891(5) 0.0568(4) 0.6541(5) 0.061(3) Uani 1 1 d U A .
C10 C 1.1287(6) 0.0040(5) 0.6833(4) 0.073(3) Uani 1 1 d U . .
C11 C 1.1812(5) -0.0044(5) 0.6717(5) 0.081(4) Uani 1 1 d U A .
H11A H 1.2080 -0.0400 0.6909 0.097 Uiso 1 1 calc R . .
C12 C 1.1952(5) 0.0359(5) 0.6343(6) 0.074(3) Uani 1 1 d U . .
C13 C 1.1553(4) 0.0871(5) 0.6044(5) 0.067(3) Uani 1 1 d U A .
H13A H 1.1632 0.1145 0.5765 0.081 Uiso 1 1 calc R . .
C14 C 1.1219(6) -0.0348(6) 0.7325(6) 0.095(4) Uani 1 1 d U A .
H14A H 1.0956 -0.0105 0.7474 0.114 Uiso 1 1 calc R . .
H14B H 1.1642 -0.0395 0.7701 0.114 Uiso 1 1 calc R . .
C15 C 1.0932(6) -0.1019(6) 0.7127(5) 0.078(3) Uani 1 1 d U . .
C16 C 1.1311(5) -0.1451(5) 0.6904(5) 0.067(3) Uani 1 1 d U A .
H16A H 1.1282 -0.1287 0.6497 0.100 Uiso 1 1 calc R . .
H16B H 1.1140 -0.1885 0.6836 0.100 Uiso 1 1 calc R . .
H16C H 1.1754 -0.1457 0.7236 0.100 Uiso 1 1 calc R . .
C17 C 1.0929(7) -0.1341(7) 0.7713(7) 0.118(5) Uani 1 1 d U A .
H17A H 1.1363 -0.1392 0.8057 0.177 Uiso 1 1 calc R . .
H17B H 1.0729 -0.1762 0.7587 0.177 Uiso 1 1 calc R . .
H17C H 1.0692 -0.1078 0.7872 0.177 Uiso 1 1 calc R . .
C18 C 1.0264(5) -0.0986(6) 0.6582(6) 0.088(4) Uani 1 1 d U A .
H18A H 1.0257 -0.0736 0.6223 0.131 Uiso 1 1 calc R . .
H18B H 0.9992 -0.0783 0.6739 0.131 Uiso 1 1 calc R . .
H18C H 1.0111 -0.1419 0.6431 0.131 Uiso 1 1 calc R . .
C19 C 1.2538(5) 0.0260(5) 0.6260(6) 0.092(4) Uani 1 1 d U A .
H19A H 1.2441 0.0357 0.5812 0.137 Uiso 1 1 calc R . .
H19B H 1.2677 -0.0184 0.6360 0.137 Uiso 1 1 calc R . .
H19C H 1.2873 0.0545 0.6555 0.137 Uiso 1 1 calc R . .
C20 C 0.8571(4) 0.2556(4) 0.5651(4) 0.045(2) Uani 1 1 d . A .
H20A H 0.8168 0.2711 0.5297 0.054 Uiso 1 1 calc R . .
H20B H 0.8481 0.2387 0.5996 0.054 Uiso 1 1 calc R . .
C21 C 0.9002(5) 0.3115(4) 0.5919(4) 0.047(2) Uani 1 1 d . . .
C22 C 0.9628(4) 0.3033(4) 0.6404(4) 0.040(2) Uani 1 1 d . A .
C23 C 1.0004(5) 0.3574(4) 0.6698(5) 0.050(2) Uani 1 1 d . . .
C24 C 0.9737(6) 0.4170(5) 0.6504(6) 0.067(3) Uani 1 1 d . A .
H24A H 0.9987 0.4535 0.6704 0.081 Uiso 1 1 calc R . .
C25 C 0.9135(6) 0.4259(4) 0.6040(7) 0.071(3) Uani 1 1 d . . .
C26 C 0.8763(5) 0.3726(4) 0.5728(5) 0.058(3) Uani 1 1 d . A .
H26A H 0.8347 0.3783 0.5387 0.069 Uiso 1 1 calc R . .
C27 C 1.0650(5) 0.3512(4) 0.7266(5) 0.059(3) Uani 1 1 d . A .
H27A H 1.0695 0.3067 0.7426 0.071 Uiso 1 1 calc R . .
H27B H 1.0664 0.3791 0.7615 0.071 Uiso 1 1 calc R . .
C28 C 1.1232(5) 0.3665(4) 0.7178(5) 0.055(3) Uani 1 1 d . . .
C29 C 1.1241(5) 0.4356(4) 0.6993(5) 0.062(3) Uani 1 1 d . A .
H29A H 1.1626 0.4438 0.6956 0.093 Uiso 1 1 calc R . .
H29B H 1.1232 0.4634 0.7326 0.093 Uiso 1 1 calc R . .
H29C H 1.0872 0.4443 0.6576 0.093 Uiso 1 1 calc R . .
C30 C 1.1811(6) 0.3538(4) 0.7825(6) 0.075(3) Uani 1 1 d . A .
H30A H 1.2192 0.3651 0.7790 0.112 Uiso 1 1 calc R . .
H30B H 1.1826 0.3085 0.7936 0.112 Uiso 1 1 calc R . .
H30C H 1.1789 0.3798 0.8163 0.112 Uiso 1 1 calc R . .
C31 C 1.1236(6) 0.3229(5) 0.6648(6) 0.082(4) Uani 1 1 d . A .
H31A H 1.1628 0.3294 0.6620 0.123 Uiso 1 1 calc R . .
H31B H 1.0875 0.3334 0.6230 0.123 Uiso 1 1 calc R . .
H31C H 1.1206 0.2782 0.6755 0.123 Uiso 1 1 calc R . .
C32 C 0.8845(6) 0.4936(5) 0.5840(7) 0.104(4) Uani 1 1 d U A .
H32A H 0.8991 0.5207 0.6226 0.156 Uiso 1 1 calc R . .
H32B H 0.8384 0.4906 0.5631 0.156 Uiso 1 1 calc R . .
H32C H 0.8977 0.5124 0.5537 0.156 Uiso 1 1 calc R . .
C33 C 0.8913(4) 0.0082(4) 0.5716(4) 0.040(2) Uani 1 1 d . A .
H33A H 0.8801 -0.0269 0.5396 0.048 Uiso 0.536(6) 1 calc PR A 1
H33B H 0.9309 -0.0042 0.6100 0.048 Uiso 0.536(6) 1 calc PR A 1
H33C H 0.9271 0.0031 0.6156 0.048 Uiso 0.464(6) 1 d PR A 2
H33D H 0.8919 -0.0292 0.5459 0.048 Uiso 0.464(6) 1 d PR A 2
C34 C 0.8431(10) 0.0128(13) 0.5908(11) 0.034(3) Uani 0.536(6) 1 d PU A 1
C35 C 0.8402(8) 0.0594(8) 0.6296(8) 0.034(3) Uani 0.536(6) 1 d PU A 1
C36 C 0.7942(7) 0.0601(7) 0.6520(7) 0.040(3) Uani 0.536(6) 1 d PU A 1
C37 C 0.7527(7) 0.0085(7) 0.6320(7) 0.041(3) Uani 0.536(6) 1 d PU A 1
H37A H 0.7222 0.0060 0.6473 0.049 Uiso 0.536(6) 1 calc PR A 1
C38 C 0.7531(8) -0.0390(9) 0.5911(9) 0.041(3) Uani 0.536(6) 1 d PU A 1
C39 C 0.8011(9) -0.0368(12) 0.5717(10) 0.034(3) Uani 0.536(6) 1 d PU A 1
H39A H 0.8040 -0.0698 0.5453 0.040 Uiso 0.536(6) 1 calc PR A 1
C40 C 0.7930(7) 0.1047(7) 0.7004(7) 0.041(3) Uani 0.536(6) 1 d PU A 1
H40A H 0.7943 0.0790 0.7367 0.049 Uiso 0.536(6) 1 calc PR A 1
H40B H 0.8322 0.1302 0.7179 0.049 Uiso 0.536(6) 1 calc PR A 1
C41 C 0.740(2) 0.1496(16) 0.680(2) 0.039(3) Uani 0.536(6) 1 d PU A 1
C42 C 0.7517(7) 0.1957(7) 0.7370(7) 0.041(3) Uani 0.536(6) 1 d PU A 1
H42A H 0.7487 0.1718 0.7717 0.062 Uiso 0.536(6) 1 calc PR A 1
H42B H 0.7201 0.2298 0.7216 0.062 Uiso 0.536(6) 1 calc PR A 1
H42C H 0.7939 0.2144 0.7537 0.062 Uiso 0.536(6) 1 calc PR A 1
C43 C 0.6767(8) 0.1308(8) 0.6449(9) 0.054(4) Uani 0.536(6) 1 d PU A 1
H43A H 0.6650 0.1047 0.6726 0.081 Uiso 0.536(6) 1 calc PR A 1
H43B H 0.6711 0.1058 0.6071 0.081 Uiso 0.536(6) 1 calc PR A 1
H43C H 0.6497 0.1688 0.6306 0.081 Uiso 0.536(6) 1 calc PR A 1
C44 C 0.7502(7) 0.2025(7) 0.6304(7) 0.043(4) Uani 0.536(6) 1 d PU A 1
H44A H 0.7403 0.1818 0.5891 0.065 Uiso 0.536(6) 1 calc PR A 1
H44B H 0.7941 0.2169 0.6510 0.065 Uiso 0.536(6) 1 calc PR A 1
H44C H 0.7223 0.2392 0.6227 0.065 Uiso 0.536(6) 1 calc PR A 1
C45 C 0.7084(11) -0.0934(12) 0.5737(11) 0.057(6) Uani 0.536(6) 1 d PU A 1
H45A H 0.6672 -0.0779 0.5667 0.086 Uiso 0.536(6) 1 calc PR A 1
H45B H 0.7244 -0.1248 0.6089 0.086 Uiso 0.536(6) 1 calc PR A 1
H45C H 0.7042 -0.1136 0.5339 0.086 Uiso 0.536(6) 1 calc PR A 1
C34A C 0.8276(12) 0.0100(15) 0.5775(12) 0.032(3) Uani 0.464(6) 1 d PU A 2
C35A C 0.8134(10) 0.0648(9) 0.6039(9) 0.036(3) Uani 0.464(6) 1 d PU A 2
C36A C 0.7549(8) 0.0707(8) 0.6026(8) 0.039(3) Uani 0.464(6) 1 d PU A 2
C37A C 0.7152(9) 0.0172(8) 0.5843(8) 0.038(3) Uani 0.464(6) 1 d PU A 2
H37B H 0.6765 0.0202 0.5862 0.045 Uiso 0.464(6) 1 calc PR A 2
C38A C 0.7293(9) -0.0406(10) 0.5634(9) 0.036(3) Uani 0.464(6) 1 d PU A 2
C39A C 0.7834(11) -0.0423(14) 0.5578(13) 0.036(3) Uani 0.464(6) 1 d PU A 2
H39C H 0.7924 -0.0795 0.5402 0.043 Uiso 0.464(6) 1 calc PR A 2
C40A C 0.7318(8) 0.1359(8) 0.6126(8) 0.036(3) Uani 0.464(6) 1 d PU A 2
H40C H 0.7508 0.1684 0.5961 0.043 Uiso 0.464(6) 1 calc PR A 2
H40D H 0.6858 0.1372 0.5839 0.043 Uiso 0.464(6) 1 calc PR A 2
C41A C 0.743(3) 0.1584(19) 0.679(3) 0.040(3) Uani 0.464(6) 1 d PU A 2
C42A C 0.7099(9) 0.0937(9) 0.7036(9) 0.048(4) Uani 0.464(6) 1 d PU A 2
H42D H 0.6655 0.0879 0.6719 0.073 Uiso 0.464(6) 1 calc PR A 2
H42E H 0.7129 0.1033 0.7461 0.073 Uiso 0.464(6) 1 calc PR A 2
H42F H 0.7333 0.0544 0.7064 0.073 Uiso 0.464(6) 1 calc PR A 2
C43A C 0.7027(8) 0.2106(8) 0.6755(8) 0.040(4) Uani 0.464(6) 1 d PU A 2
H43D H 0.7110 0.2471 0.6542 0.059 Uiso 0.464(6) 1 calc PR A 2
H43E H 0.7114 0.2227 0.7195 0.059 Uiso 0.464(6) 1 calc PR A 2
H43F H 0.6585 0.1978 0.6508 0.059 Uiso 0.464(6) 1 calc PR A 2
C44A C 0.8077(8) 0.1555(8) 0.7282(8) 0.041(4) Uani 0.464(6) 1 d PU A 2
H44D H 0.8319 0.1893 0.7206 0.062 Uiso 0.464(6) 1 calc PR A 2
H44E H 0.8255 0.1138 0.7266 0.062 Uiso 0.464(6) 1 calc PR A 2
H44F H 0.8098 0.1616 0.7708 0.062 Uiso 0.464(6) 1 calc PR A 2
C45A C 0.6850(11) -0.0964(11) 0.5456(11) 0.041(6) Uani 0.464(6) 1 d P A 2
H45D H 0.6733 -0.1098 0.5012 0.062 Uiso 0.464(6) 1 calc PR A 2
H45E H 0.6471 -0.0839 0.5487 0.062 Uiso 0.464(6) 1 calc PR A 2
H45F H 0.7058 -0.1318 0.5754 0.062 Uiso 0.464(6) 1 calc PR A 2
C101 C 1.0058(14) 0.4274(5) 0.5052(17) 0.135(9) Uani 0.50 1 d PDU . .
C102 C 1.0000 0.5000 0.5000 0.138(7) Uani 1 2 d SDU . .
C103 C 1.0416(11) 0.5454(10) 0.5516(11) 0.159(8) Uani 0.50 1 d PDU . .
C104 C 1.0195(9) 0.6148(11) 0.5356(10) 0.169(7) Uani 1 1 d DU . .
C105 C 1.0048(18) 0.6382(14) 0.5902(17) 0.180(12) Uani 0.50 1 d PDU . .
C201 C 0.7210(11) 0.7337(18) 0.4978(17) 0.181(11) Uani 0.549(15) 1 d PDU . 1
C202 C 0.6648(14) 0.7563(15) 0.4339(15) 0.171(11) Uani 0.549(15) 1 d PDU . 1
C203 C 0.6043(11) 0.7299(16) 0.4334(14) 0.147(10) Uani 0.549(15) 1 d PDU . 1
C301 C 0.5000 0.889(2) 0.2500 0.160(13) Uani 0.451(15) 2 d SPDU . 2
C302 C 0.5511(10) 0.8463(16) 0.2993(12) 0.157(12) Uani 0.451(15) 1 d PDU . 2
C303 C 0.613(2) 0.833(4) 0.302(3) 0.147(12) Uani 0.225(7) 1 d PDU . 2
C304 C 0.653(2) 0.794(3) 0.363(3) 0.148(13) Uani 0.225(7) 1 d PDU . 2
C305 C 0.718(2) 0.791(3) 0.364(3) 0.118(15) Uani 0.225(7) 1 d PDU . 2
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'
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
O4 U1 O2 87.6(2) . .
O4 U1 O3 88.45(18) . .
O2 U1 O3 117.6(2) . .
O4 U1 O1 85.9(2) . .
O2 U1 O1 120.5(2) . .
O3 U1 O1 121.2(2) . .
O4 U1 N3 141.2(2) . .
O2 U1 N3 130.79(17) . .
O3 U1 N3 70.1(2) . .
O1 U1 N3 78.92(19) . .
O4 U1 N1 142.32(13) . .
O2 U1 N1 79.85(18) . .
O3 U1 N1 128.8(2) . .
O1 U1 N1 70.8(2) . .
N3 U1 N1 63.92(18) . .
O4 U1 N2 143.6(2) . .
O2 U1 N2 70.65(19) . .
O3 U1 N2 77.2(2) . .
O1 U1 N2 130.08(19) . .
N3 U1 N2 63.98(18) . .
N1 U1 N2 63.54(17) . .
C9 O1 U1 146.3(6) . .
C22 O2 U1 147.7(6) . .
C35 O3 U1 139.3(9) . .
C35A O3 U1 146.5(8) . .
U1 O4 U1 176.8(4) 2_756 .
C6 N1 C1 110.1(6) . .
C6 N1 C7 112.2(6) . .
C1 N1 C7 107.6(6) . .
C6 N1 U1 116.6(5) . .
C1 N1 U1 106.8(4) . .
C7 N1 U1 102.9(5) . .
C3 N2 C2 111.4(6) . .
C3 N2 C20 108.0(6) . .
C2 N2 C20 111.0(6) . .
C3 N2 U1 106.4(4) . .
C2 N2 U1 116.3(4) . .
C20 N2 U1 103.1(4) . .
C4 N3 C5 110.4(5) . .
C4 N3 C33 112.8(6) . .
C5 N3 C33 107.8(5) . .
C4 N3 U1 116.7(4) . .
C5 N3 U1 107.3(4) . .
C33 N3 U1 101.0(4) . .
N1 C1 C2 112.7(6) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
N2 C2 C1 113.1(6) . .
N2 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
N2 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.8 . .
N2 C3 C4 113.9(6) . .
N2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
N3 C4 C3 112.8(6) . .
N3 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
N3 C4 H4C 109.0 . .
C3 C4 H4C 109.0 . .
H4B C4 H4C 107.8 . .
N3 C5 C6 113.0(6) . .
N3 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N3 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N1 C6 C5 112.4(6) . .
N1 C6 H6A 109.1 . .
C5 C6 H6A 109.1 . .
N1 C6 H6B 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N1 C7 C8 115.6(7) . .
N1 C7 H7A 108.4 . .
C8 C7 H7A 108.4 . .
N1 C7 H7B 108.4 . .
C8 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C13 C8 C9 121.3(9) . .
C13 C8 C7 117.4(10) . .
C9 C8 C7 120.7(9) . .
O1 C9 C8 118.9(8) . .
O1 C9 C10 122.3(11) . .
C8 C9 C10 118.7(11) . .
C9 C10 C11 117.7(11) . .
C9 C10 C14 121.0(12) . .
C11 C10 C14 120.6(10) . .
C12 C11 C10 123.4(10) . .
C12 C11 H11A 118.3 . .
C10 C11 H11A 118.3 . .
C11 C12 C13 118.8(11) . .
C11 C12 C19 121.0(10) . .
C13 C12 C19 120.2(12) . .
C12 C13 C8 120.0(12) . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
C10 C14 C15 117.8(10) . .
C10 C14 H14A 107.9 . .
C15 C14 H14A 107.9 . .
C10 C14 H14B 107.9 . .
C15 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
C18 C15 C17 109.1(11) . .
C18 C15 C16 107.7(9) . .
C17 C15 C16 106.9(9) . .
C18 C15 C14 111.2(9) . .
C17 C15 C14 108.9(11) . .
C16 C15 C14 112.9(10) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 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 . .
C21 C20 N2 116.8(7) . .
C21 C20 H20A 108.1 . .
N2 C20 H20A 108.1 . .
C21 C20 H20B 108.1 . .
N2 C20 H20B 108.1 . .
H20A C20 H20B 107.3 . .
C26 C21 C22 119.9(9) . .
C26 C21 C20 119.1(9) . .
C22 C21 C20 120.8(7) . .
O2 C22 C21 118.6(7) . .
O2 C22 C23 121.9(8) . .
C21 C22 C23 119.5(8) . .
C24 C23 C22 118.3(10) . .
C24 C23 C27 119.9(9) . .
C22 C23 C27 121.3(8) . .
C25 C24 C23 123.0(10) . .
C25 C24 H24A 118.5 . .
C23 C24 H24A 118.5 . .
C24 C25 C26 119.3(9) . .
C24 C25 C32 121.8(10) . .
C26 C25 C32 118.9(12) . .
C21 C26 C25 119.9(11) . .
C21 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C23 C27 C28 119.4(8) . .
C23 C27 H27A 107.5 . .
C28 C27 H27A 107.5 . .
C23 C27 H27B 107.5 . .
C28 C27 H27B 107.5 . .
H27A C27 H27B 107.0 . .
C29 C28 C30 108.7(8) . .
C29 C28 C27 112.0(8) . .
C30 C28 C27 107.4(8) . .
C29 C28 C31 109.3(8) . .
C30 C28 C31 110.4(9) . .
C27 C28 C31 109.1(7) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N3 116.9(12) . .
N3 C33 C34A 115.0(12) . .
C34 C33 H33A 108.1 . .
N3 C33 H33A 108.1 . .
C34A C33 H33A 98.4 . .
C34 C33 H33B 108.1 . .
N3 C33 H33B 108.1 . .
C34A C33 H33B 118.8 . .
H33A C33 H33B 107.3 . .
C34 C33 H33C 96.9 . .
N3 C33 H33C 107.1 . .
C34A C33 H33C 108.4 . .
H33A C33 H33C 120.0 . .
C34 C33 H33D 119.0 . .
N3 C33 H33D 108.2 . .
C34A C33 H33D 110.7 . .
H33B C33 H33D 93.7 . .
H33C C33 H33D 107.0 . .
C35 C34 C39 120(2) . .
C35 C34 C33 123.9(18) . .
C39 C34 C33 115(2) . .
O3 C35 C34 121.2(16) . .
O3 C35 C36 115.3(14) . .
C34 C35 C36 122.7(17) . .
C37 C36 C35 115.0(14) . .
C37 C36 C40 118.9(14) . .
C35 C36 C40 125.6(14) . .
C38 C37 C36 123.9(15) . .
C38 C37 H37A 118.1 . .
C36 C37 H37A 118.1 . .
C37 C38 C39 117.6(16) . .
C37 C38 C45 120.4(18) . .
C39 C38 C45 121.8(19) . .
C34 C39 C38 120(2) . .
C34 C39 H39A 119.9 . .
C38 C39 H39A 119.9 . .
C41 C40 C36 119(2) . .
C41 C40 H40A 107.7 . .
C36 C40 H40A 107.7 . .
C41 C40 H40B 107.7 . .
C36 C40 H40B 107.7 . .
H40A C40 H40B 107.1 . .
C43 C41 C40 123(3) . .
C43 C41 C42 113(4) . .
C40 C41 C42 109(3) . .
C43 C41 C44 104(3) . .
C40 C41 C44 105(3) . .
C42 C41 C44 98.6(19) . .
C35A C34A C39A 118(2) . .
C35A C34A C33 119(2) . .
C39A C34A C33 123(2) . .
C36A C35A C34A 120.3(19) . .
C36A C35A O3 127.0(16) . .
C34A C35A O3 112.2(16) . .
C35A C36A C37A 118.1(16) . .
C35A C36A C40A 120.5(16) . .
C37A C36A C40A 121.1(15) . .
C36A C37A C38A 123.7(17) . .
C36A C37A H37B 118.2 . .
C38A C37A H37B 118.2 . .
C39A C38A C37A 116.8(19) . .
C39A C38A C45A 122(2) . .
C37A C38A C45A 120.8(18) . .
C38A C39A C34A 123(2) . .
C38A C39A H39C 118.6 . .
C34A C39A H39C 118.6 . .
C41A C40A C36A 122(2) . .
C41A C40A H40C 106.8 . .
C36A C40A H40C 106.8 . .
C41A C40A H40D 106.8 . .
C36A C40A H40D 106.8 . .
H40C C40A H40D 106.7 . .
C43A C41A C44A 121(4) . .
C43A C41A C40A 113(4) . .
C44A C41A C40A 114(4) . .
C43A C41A C42A 102(4) . .
C44A C41A C42A 100(3) . .
C40A C41A C42A 102(2) . .
C41A C42A H42D 109.5 . .
C41A C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C41A C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
C41A C43A H43D 109.5 . .
C41A C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C41A C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C41A C44A H44D 109.5 . .
C41A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C41A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C38A C45A H45D 109.5 . .
C38A C45A H45E 109.5 . .
H45D C45A H45E 109.5 . .
C38A C45A H45F 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
C104 C101 C103 70.7(19) 5_766 5_766
C103 C102 C101 124.6(17) 5_766 5_766
C101 C103 C104 49.4(13) 5_766 .
C101 C104 C103 59.9(19) 5_766 .
C101 C104 C105 130(3) 5_766 .
C103 C104 C105 106.5(9) . .
C201 C201 C202 107(4) 7_666 .
C203 C202 C201 106.9(9) . .
C302 C301 C302 107(2) 2_655 .
C303 C302 C301 126(3) . .
C302 C303 C304 110(3) . .
C303 C304 C305 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O4 2.0909(4) .
U1 O2 2.203(5) .
U1 O3 2.209(7) .
U1 O1 2.227(6) .
U1 N3 2.705(6) .
U1 N1 2.720(6) .
U1 N2 2.732(6) .
O1 C9 1.343(12) .
O2 C22 1.343(9) .
O3 C35 1.252(17) .
O3 C35A 1.57(2) .
O4 U1 2.0909(4) 2_756
N1 C6 1.484(9) .
N1 C1 1.485(9) .
N1 C7 1.489(10) .
N2 C3 1.469(10) .
N2 C2 1.472(8) .
N2 C20 1.500(9) .
N3 C4 1.487(9) .
N3 C5 1.487(9) .
N3 C33 1.489(9) .
C1 C2 1.506(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.520(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4B 0.9900 .
C4 H4C 0.9900 .
C5 C6 1.507(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.515(12) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.394(14) .
C8 C9 1.407(14) .
C9 C10 1.410(12) .
C10 C11 1.415(16) .
C10 C14 1.474(15) .
C11 C12 1.362(16) .
C11 H11A 0.9500 .
C12 C13 1.390(13) .
C12 C19 1.516(15) .
C13 H13A 0.9500 .
C14 C15 1.537(17) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.514(15) .
C15 C17 1.528(16) .
C15 C16 1.534(13) .
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 .
C20 C21 1.493(12) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.388(11) .
C21 C22 1.408(12) .
C22 C23 1.412(12) .
C23 C24 1.379(13) .
C23 C27 1.506(14) .
C24 C25 1.354(15) .
C24 H24A 0.9500 .
C25 C26 1.403(14) .
C25 C32 1.553(14) .
C26 H26A 0.9500 .
C27 C28 1.533(13) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.515(11) .
C28 C30 1.525(15) .
C28 C31 1.540(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.42(3) .
C33 C34A 1.59(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 H33C 0.9900 .
C33 H33D 0.9899 .
C34 C35 1.35(3) .
C34 C39 1.37(3) .
C35 C36 1.42(2) .
C36 C37 1.39(2) .
C36 C40 1.47(2) .
C37 C38 1.38(2) .
C37 H37A 0.9500 .
C38 C39 1.42(3) .
C38 C45 1.49(3) .
C39 H39A 0.9500 .
C40 C41 1.47(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C43 1.40(5) .
C41 C42 1.56(5) .
C41 C44 1.70(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C34A C35A 1.42(3) .
C34A C39A 1.44(3) .
C35A C36A 1.39(3) .
C36A C37A 1.40(2) .
C36A C40A 1.53(2) .
C37A C38A 1.40(3) .
C37A H37B 0.9500 .
C38A C39A 1.36(3) .
C38A C45A 1.50(3) .
C39A H39C 0.9500 .
C40A C41A 1.51(6) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41A C43A 1.43(6) .
C41A C44A 1.45(6) .
C41A C42A 1.79(5) .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45A H45D 0.9800 .
C45A H45E 0.9800 .
C45A H45F 0.9800 .
C101 C104 1.23(3) 5_766
C101 C103 1.40(4) 5_766
C102 C103 1.494(10) 5_766
C102 C101 1.526(10) 5_766
C103 C101 1.40(4) 5_766
C103 C104 1.532(10) .
C104 C101 1.23(3) 5_766
C104 C105 1.549(10) .
C201 C201 1.51(6) 7_666
C201 C202 1.547(10) .
C202 C203 1.547(10) .
C301 C302 1.53(2) 2_655
C301 C302 1.53(2) .
C302 C303 1.48(2) .
C303 C304 1.53(2) .
C304 C305 1.54(2) .
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
O4 U1 O1 C9 -123.8(9) .
O2 U1 O1 C9 -38.9(10) .
O3 U1 O1 C9 150.5(9) .
N3 U1 O1 C9 92.1(9) .
N1 U1 O1 C9 26.1(9) .
N2 U1 O1 C9 50.7(10) .
O4 U1 O2 C22 -126.3(8) .
O3 U1 O2 C22 -39.2(9) .
O1 U1 O2 C22 149.9(8) .
N3 U1 O2 C22 47.6(9) .
N1 U1 O2 C22 89.4(8) .
N2 U1 O2 C22 24.1(8) .
O4 U1 O3 C35 -100.0(13) .
O2 U1 O3 C35 173.5(13) .
O1 U1 O3 C35 -15.7(14) .
N3 U1 O3 C35 47.0(13) .
N1 U1 O3 C35 74.0(14) .
N2 U1 O3 C35 113.7(13) .
O4 U1 O3 C35A -137.6(15) .
O2 U1 O3 C35A 135.9(14) .
O1 U1 O3 C35A -53.3(15) .
N3 U1 O3 C35A 9.4(14) .
N1 U1 O3 C35A 36.3(15) .
N2 U1 O3 C35A 76.0(15) .
O4 U1 N1 C6 127.6(6) .
O2 U1 N1 C6 -159.9(5) .
O3 U1 N1 C6 -42.4(6) .
O1 U1 N1 C6 72.7(5) .
N3 U1 N1 C6 -14.1(5) .
N2 U1 N1 C6 -86.5(5) .
O4 U1 N1 C1 -108.9(5) .
O2 U1 N1 C1 -36.4(4) .
O3 U1 N1 C1 81.0(5) .
O1 U1 N1 C1 -163.8(5) .
N3 U1 N1 C1 109.4(5) .
N2 U1 N1 C1 37.0(4) .
O4 U1 N1 C7 4.3(6) .
O2 U1 N1 C7 76.8(4) .
O3 U1 N1 C7 -165.8(4) .
O1 U1 N1 C7 -50.7(4) .
N3 U1 N1 C7 -137.5(5) .
N2 U1 N1 C7 150.1(5) .
O4 U1 N2 C3 -106.0(5) .
O2 U1 N2 C3 -162.6(5) .
O3 U1 N2 C3 -36.9(4) .
O1 U1 N2 C3 83.4(5) .
N3 U1 N2 C3 37.0(4) .
N1 U1 N2 C3 109.4(5) .
O4 U1 N2 C2 129.2(5) .
O2 U1 N2 C2 72.6(5) .
O3 U1 N2 C2 -161.7(5) .
O1 U1 N2 C2 -41.4(6) .
N3 U1 N2 C2 -87.8(5) .
N1 U1 N2 C2 -15.4(4) .
O4 U1 N2 C20 7.5(6) .
O2 U1 N2 C20 -49.0(4) .
O3 U1 N2 C20 76.7(5) .
O1 U1 N2 C20 -163.1(4) .
N3 U1 N2 C20 150.6(5) .
N1 U1 N2 C20 -137.1(5) .
O4 U1 N3 C4 128.6(4) .
O2 U1 N3 C4 -41.5(6) .
O3 U1 N3 C4 68.3(5) .
O1 U1 N3 C4 -162.4(5) .
N1 U1 N3 C4 -88.5(5) .
N2 U1 N3 C4 -16.8(5) .
O4 U1 N3 C5 -106.9(4) .
O2 U1 N3 C5 83.0(5) .
O3 U1 N3 C5 -167.2(5) .
O1 U1 N3 C5 -37.9(4) .
N1 U1 N3 C5 36.0(4) .
N2 U1 N3 C5 107.7(4) .
O4 U1 N3 C33 5.9(5) .
O2 U1 N3 C33 -164.2(4) .
O3 U1 N3 C33 -54.4(4) .
O1 U1 N3 C33 74.8(4) .
N1 U1 N3 C33 148.7(5) .
N2 U1 N3 C33 -139.5(5) .
C6 N1 C1 C2 67.7(8) .
C7 N1 C1 C2 -169.7(6) .
U1 N1 C1 C2 -59.7(6) .
C3 N2 C2 C1 -130.9(6) .
C20 N2 C2 C1 108.7(7) .
U1 N2 C2 C1 -8.6(7) .
N1 C1 C2 N2 47.0(8) .
C2 N2 C3 C4 69.4(8) .
C20 N2 C3 C4 -168.5(6) .
U1 N2 C3 C4 -58.4(7) .
C5 N3 C4 C3 -128.6(7) .
C33 N3 C4 C3 110.7(7) .
U1 N3 C4 C3 -5.7(8) .
N2 C3 C4 N3 44.5(9) .
C4 N3 C5 C6 69.0(8) .
C33 N3 C5 C6 -167.3(6) .
U1 N3 C5 C6 -59.2(6) .
C1 N1 C6 C5 -131.8(7) .
C7 N1 C6 C5 108.4(8) .
U1 N1 C6 C5 -10.0(8) .
N3 C5 C6 N1 47.3(9) .
C6 N1 C7 C8 -47.6(11) .
C1 N1 C7 C8 -168.8(8) .
U1 N1 C7 C8 78.6(8) .
N1 C7 C8 C13 132.1(9) .
N1 C7 C8 C9 -55.9(11) .
U1 O1 C9 C8 -6.7(14) .
U1 O1 C9 C10 170.7(6) .
C13 C8 C9 O1 179.2(8) .
C7 C8 C9 O1 7.4(12) .
C13 C8 C9 C10 1.6(13) .
C7 C8 C9 C10 -170.1(8) .
O1 C9 C10 C11 -177.7(8) .
C8 C9 C10 C11 -0.3(13) .
O1 C9 C10 C14 -7.5(14) .
C8 C9 C10 C14 170.0(10) .
C9 C10 C11 C12 0.4(15) .
C14 C10 C11 C12 -169.9(10) .
C10 C11 C12 C13 -1.7(15) .
C10 C11 C12 C19 177.2(9) .
C11 C12 C13 C8 3.0(14) .
C19 C12 C13 C8 -175.9(9) .
C9 C8 C13 C12 -3.0(13) .
C7 C8 C13 C12 169.0(8) .
C9 C10 C14 C15 107.2(12) .
C11 C10 C14 C15 -82.8(14) .
C10 C14 C15 C18 -61.8(14) .
C10 C14 C15 C17 178.0(11) .
C10 C14 C15 C16 59.4(14) .
C3 N2 C20 C21 -170.5(7) .
C2 N2 C20 C21 -48.1(9) .
U1 N2 C20 C21 77.1(7) .
N2 C20 C21 C26 132.2(8) .
N2 C20 C21 C22 -53.9(10) .
U1 O2 C22 C21 -3.5(12) .
U1 O2 C22 C23 174.4(6) .
C26 C21 C22 O2 178.7(7) .
C20 C21 C22 O2 4.9(11) .
C26 C21 C22 C23 0.7(11) .
C20 C21 C22 C23 -173.1(7) .
O2 C22 C23 C24 -176.8(7) .
C21 C22 C23 C24 1.1(11) .
O2 C22 C23 C27 -4.5(11) .
C21 C22 C23 C27 173.4(7) .
C22 C23 C24 C25 -0.8(13) .
C27 C23 C24 C25 -173.2(9) .
C23 C24 C25 C26 -1.4(15) .
C23 C24 C25 C32 179.0(9) .
C22 C21 C26 C25 -2.9(13) .
C20 C21 C26 C25 171.0(8) .
C24 C25 C26 C21 3.3(15) .
C32 C25 C26 C21 -177.1(9) .
C24 C23 C27 C28 -77.3(10) .
C22 C23 C27 C28 110.6(9) .
C23 C27 C28 C29 62.5(10) .
C23 C27 C28 C30 -178.2(7) .
C23 C27 C28 C31 -58.6(11) .
C4 N3 C33 C34 -52.0(12) .
C5 N3 C33 C34 -174.2(11) .
U1 N3 C33 C34 73.4(11) .
C4 N3 C33 C34A -38.7(13) .
C5 N3 C33 C34A -160.9(11) .
U1 N3 C33 C34A 86.7(11) .
N3 C33 C34 C35 -52(2) .
C34A C33 C34 C35 -136(12) .
N3 C33 C34 C39 133.6(16) .
C34A C33 C34 C39 49(9) .
C35A O3 C35 C34 90(3) .
U1 O3 C35 C34 -32(2) .
C35A O3 C35 C36 -80(3) .
U1 O3 C35 C36 157.3(9) .
C39 C34 C35 O3 -169.9(17) .
C33 C34 C35 O3 15(3) .
C39 C34 C35 C36 0(3) .
C33 C34 C35 C36 -175.0(17) .
O3 C35 C36 C37 171.0(13) .
C34 C35 C36 C37 1(2) .
O3 C35 C36 C40 -18(2) .
C34 C35 C36 C40 172.2(17) .
C35 C36 C37 C38 -3(2) .
C40 C36 C37 C38 -174.5(15) .
C36 C37 C38 C39 4(3) .
C36 C37 C38 C45 178.1(17) .
C35 C34 C39 C38 1(3) .
C33 C34 C39 C38 176.5(17) .
C37 C38 C39 C34 -3(3) .
C45 C38 C39 C34 -177.3(19) .
C37 C36 C40 C41 -73(3) .
C35 C36 C40 C41 116(2) .
C36 C40 C41 C43 49(5) .
C36 C40 C41 C42 -174.9(18) .
C36 C40 C41 C44 -70(3) .
C34 C33 C34A C35A 54(9) .
N3 C33 C34A C35A -47(2) .
C34 C33 C34A C39A -125(11) .
N3 C33 C34A C39A 133(2) .
C39A C34A C35A C36A -8(3) .
C33 C34A C35A C36A 172.5(17) .
C39A C34A C35A O3 164.4(17) .
C33 C34A C35A O3 -15(3) .
C35 O3 C35A C36A 109(4) .
U1 O3 C35A C36A -162.6(12) .
C35 O3 C35A C34A -63(3) .
U1 O3 C35A C34A 25(2) .
C34A C35A C36A C37A 10(3) .
O3 C35A C36A C37A -161.5(15) .
C34A C35A C36A C40A -162.5(18) .
O3 C35A C36A C40A 26(3) .
C35A C36A C37A C38A -4(3) .
C40A C36A C37A C38A 168.4(16) .
C36A C37A C38A C39A -4(3) .
C36A C37A C38A C45A 179.0(18) .
C37A C38A C39A C34A 5(3) .
C45A C38A C39A C34A -177(2) .
C35A C34A C39A C38A 0(3) .
C33 C34A C39A C38A 179(2) .
C35A C36A C40A C41A -93(3) .
C37A C36A C40A C41A 94(3) .
C36A C40A C41A C43A -163(2) .
C36A C40A C41A C44A 53(4) .
C36A C40A C41A C42A -54(4) .
C101 C103 C104 C105 127(3) 5_766
C201 C201 C202 C203 -173(3) 7_666
C302 C301 C302 C303 104(5) 2_655
C301 C302 C303 C304 174(4) .
C302 C303 C304 C305 -173(5) .
