#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341838.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_4341838
loop_
_publ_author_name
'Schmidt, Anna-Corina'
'Heinemann, Frank W.'
'Maron, Laurent'
'Meyer, Karsten'
_publ_section_title
;
 A Series of Uranium (IV, V, VI) Tritylimido Complexes, Their Molecular
 and Electronic Structures and Reactivity with CO2.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126065822007
_journal_paper_doi               10.1021/ic5023517
_journal_year                    2014
_chemical_formula_moiety         'C64 H82 N4 O3 U, 3(C4 H8 O)'
_chemical_formula_sum            'C76 H106 N4 O6 U'
_chemical_formula_weight         1409.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.328(4)
_cell_angle_beta                 91.955(3)
_cell_angle_gamma                108.570(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5614(15)
_cell_length_b                   13.7841(19)
_cell_length_c                   22.867(3)
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.75
_cell_volume                     3415.4(8)
_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 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54965
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         17617
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+2.3467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                15126
_reflns_number_total             17617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5023517_si_002.cif
_cod_data_source_block           acs1421
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.573223(10) 0.846240(8) 0.713760(5) 0.01804(4) Uani 1 1 d . . .
O1 O 0.5394(2) 0.98099(16) 0.76424(10) 0.0287(5) Uani 1 1 d . . .
O2 O 0.54150(19) 0.82205(15) 0.61588(9) 0.0212(4) Uani 1 1 d . . .
O3 O 0.59969(18) 0.72478(15) 0.76102(9) 0.0204(4) Uani 1 1 d . . .
N1 N 0.7753(2) 0.95271(19) 0.78560(11) 0.0221(5) Uani 1 1 d . . .
N2 N 0.7383(2) 1.00373(18) 0.67012(11) 0.0198(5) Uani 1 1 d . . .
N3 N 0.7803(2) 0.81154(18) 0.68299(10) 0.0178(5) Uani 1 1 d . . .
N4 N 0.3710(2) 0.77820(19) 0.72275(12) 0.0213(5) Uani 1 1 d . . .
H4 H 0.349(3) 0.826(3) 0.7328(16) 0.026 Uiso 1 1 d . . .
C1 C 0.8527(3) 1.0530(2) 0.76937(14) 0.0248(7) Uani 1 1 d . . .
H1A H 0.9309 1.0459 0.7565 0.030 Uiso 1 1 calc R . .
H1B H 0.8720 1.1065 0.8048 0.030 Uiso 1 1 calc R . .
C2 C 0.7914(3) 1.0886(2) 0.72030(14) 0.0238(6) Uani 1 1 d . . .
H2A H 0.7256 1.1133 0.7363 0.029 Uiso 1 1 calc R . .
H2B H 0.8522 1.1472 0.7058 0.029 Uiso 1 1 calc R . .
C3 C 0.8382(3) 0.9772(2) 0.63925(13) 0.0202(6) Uani 1 1 d . . .
H3A H 0.9170 1.0130 0.6630 0.024 Uiso 1 1 calc R . .
H3B H 0.8441 1.0026 0.6005 0.024 Uiso 1 1 calc R . .
C4 C 0.8174(3) 0.8608(2) 0.62938(13) 0.0199(6) Uani 1 1 d . . .
H4C H 0.7530 0.8274 0.5967 0.024 Uiso 1 1 calc R . .
H4D H 0.8937 0.8490 0.6172 0.024 Uiso 1 1 calc R . .
C5 C 0.8845(3) 0.8455(2) 0.72961(13) 0.0210(6) Uani 1 1 d . . .
H5A H 0.9517 0.9025 0.7174 0.025 Uiso 1 1 calc R . .
H5B H 0.9155 0.7872 0.7330 0.025 Uiso 1 1 calc R . .
C6 C 0.8484(3) 0.8823(2) 0.78998(13) 0.0229(6) Uani 1 1 d . . .
H6A H 0.8001 0.8215 0.8076 0.027 Uiso 1 1 calc R . .
H6B H 0.9233 0.9188 0.8165 0.027 Uiso 1 1 calc R . .
C7 C 0.7224(3) 0.9674(2) 0.84401(14) 0.0281(7) Uani 1 1 d . . .
H7A H 0.6552 0.9034 0.8481 0.034 Uiso 1 1 calc R . .
H7B H 0.7866 0.9786 0.8763 0.034 Uiso 1 1 calc R . .
C8 C 0.6742(3) 1.0566(2) 0.85083(15) 0.0301(8) Uani 1 1 d . . .
C9 C 0.5804(3) 1.0582(2) 0.81032(15) 0.0292(8) Uani 1 1 d . . .
C10 C 0.5346(3) 1.1425(2) 0.81651(16) 0.0318(8) Uani 1 1 d . . .
C11 C 0.5882(3) 1.2235(2) 0.86292(17) 0.0372(9) Uani 1 1 d . . .
H11 H 0.5594 1.2811 0.8671 0.045 Uiso 1 1 calc R . .
C12 C 0.6815(4) 1.2236(3) 0.90319(17) 0.0371(9) Uani 1 1 d . . .
C13 C 0.7231(3) 1.1389(3) 0.89649(16) 0.0343(8) Uani 1 1 d . . .
H13 H 0.7863 1.1371 0.9236 0.041 Uiso 1 1 calc R . .
C14 C 0.4368(3) 1.1479(3) 0.77322(19) 0.0391(9) Uani 1 1 d . . .
H14A H 0.4405 1.1058 0.7353 0.047 Uiso 1 1 calc R . .
H14B H 0.4568 1.2205 0.7659 0.047 Uiso 1 1 calc R . .
C15 C 0.3030(4) 1.1113(3) 0.7909(2) 0.0559(14) Uani 1 1 d . . .
C16 C 0.2644(4) 0.9963(3) 0.7983(3) 0.083(2) Uani 1 1 d . . .
H16A H 0.3183 0.9867 0.8294 0.125 Uiso 1 1 calc R . .
H16B H 0.2707 0.9553 0.7609 0.125 Uiso 1 1 calc R . .
H16C H 0.1797 0.9736 0.8091 0.125 Uiso 1 1 calc R . .
C17 C 0.2188(4) 1.1238(4) 0.7402(3) 0.0729(18) Uani 1 1 d . . .
H17A H 0.1342 1.1046 0.7514 0.109 Uiso 1 1 calc R . .
H17B H 0.2231 1.0789 0.7041 0.109 Uiso 1 1 calc R . .
H17C H 0.2457 1.1960 0.7331 0.109 Uiso 1 1 calc R . .
C18 C 0.2898(4) 1.1762(3) 0.8477(2) 0.0635(15) Uani 1 1 d . . .
H18A H 0.2037 1.1556 0.8564 0.095 Uiso 1 1 calc R . .
H18B H 0.3181 1.2495 0.8428 0.095 Uiso 1 1 calc R . .
H18C H 0.3392 1.1653 0.8803 0.095 Uiso 1 1 calc R . .
C19 C 0.7389(4) 1.3135(3) 0.95195(18) 0.0476(11) Uani 1 1 d . . .
H19A H 0.6801 1.3147 0.9817 0.071 Uiso 1 1 calc R . .
H19B H 0.7612 1.3784 0.9352 0.071 Uiso 1 1 calc R . .
H19C H 0.8124 1.3055 0.9705 0.071 Uiso 1 1 calc R . .
C20 C 0.6587(3) 1.0379(2) 0.62963(15) 0.0249(7) Uani 1 1 d . . .
H20A H 0.5822 1.0357 0.6484 0.030 Uiso 1 1 calc R . .
H20B H 0.7016 1.1106 0.6245 0.030 Uiso 1 1 calc R . .
C21 C 0.6267(3) 0.9726(2) 0.56989(14) 0.0227(6) Uani 1 1 d . . .
C22 C 0.5700(3) 0.8642(2) 0.56587(13) 0.0200(6) Uani 1 1 d . . .
C23 C 0.5518(3) 0.8026(2) 0.51025(14) 0.0210(6) Uani 1 1 d . . .
C24 C 0.5853(3) 0.8515(2) 0.46037(14) 0.0245(6) Uani 1 1 d . . .
H24 H 0.5723 0.8100 0.4227 0.029 Uiso 1 1 calc R . .
C25 C 0.6368(3) 0.9582(2) 0.46372(15) 0.0269(7) Uani 1 1 d . . .
C26 C 0.6576(3) 1.0171(2) 0.51905(15) 0.0261(7) Uani 1 1 d . . .
H26 H 0.6939 1.0901 0.5224 0.031 Uiso 1 1 calc R . .
C27 C 0.5017(3) 0.6859(2) 0.50368(13) 0.0206(6) Uani 1 1 d . . .
H27A H 0.5119 0.6648 0.5428 0.025 Uiso 1 1 calc R . .
H27B H 0.5523 0.6575 0.4768 0.025 Uiso 1 1 calc R . .
C28 C 0.3661(3) 0.6350(2) 0.47988(13) 0.0201(6) Uani 1 1 d . . .
C29 C 0.3444(3) 0.6542(2) 0.41654(13) 0.0235(6) Uani 1 1 d . . .
H29A H 0.2583 0.6189 0.4025 0.035 Uiso 1 1 calc R . .
H29B H 0.3966 0.6273 0.3908 0.035 Uiso 1 1 calc R . .
H29C H 0.3644 0.7287 0.4158 0.035 Uiso 1 1 calc R . .
C30 C 0.3320(3) 0.5182(2) 0.48123(15) 0.0265(7) Uani 1 1 d . . .
H30A H 0.3417 0.5057 0.5221 0.040 Uiso 1 1 calc R . .
H30B H 0.3859 0.4905 0.4570 0.040 Uiso 1 1 calc R . .
H30C H 0.2468 0.4837 0.4655 0.040 Uiso 1 1 calc R . .
C31 C 0.2848(3) 0.6785(2) 0.51934(14) 0.0256(7) Uani 1 1 d . . .
H31A H 0.3071 0.7532 0.5190 0.038 Uiso 1 1 calc R . .
H31B H 0.2962 0.6652 0.5599 0.038 Uiso 1 1 calc R . .
H31C H 0.1989 0.6449 0.5045 0.038 Uiso 1 1 calc R . .
C32 C 0.6732(3) 1.0078(3) 0.40902(16) 0.0325(8) Uani 1 1 d . . .
H32A H 0.7625 1.0298 0.4082 0.049 Uiso 1 1 calc R . .
H32B H 0.6455 1.0680 0.4096 0.049 Uiso 1 1 calc R . .
H32C H 0.6353 0.9577 0.3738 0.049 Uiso 1 1 calc R . .
C33 C 0.7393(3) 0.6967(2) 0.66405(13) 0.0190(6) Uani 1 1 d . . .
H33A H 0.8014 0.6802 0.6396 0.023 Uiso 1 1 calc R . .
H33B H 0.6620 0.6767 0.6385 0.023 Uiso 1 1 calc R . .
C34 C 0.7186(3) 0.6310(2) 0.71298(12) 0.0181(6) Uani 1 1 d . . .
C35 C 0.6457(3) 0.6461(2) 0.75916(13) 0.0200(6) Uani 1 1 d . . .
C36 C 0.6205(3) 0.5779(3) 0.80143(14) 0.0248(6) Uani 1 1 d . . .
C37 C 0.6645(3) 0.4938(3) 0.79443(15) 0.0290(7) Uani 1 1 d . . .
H37 H 0.6437 0.4454 0.8216 0.035 Uiso 1 1 calc R . .
C38 C 0.7372(3) 0.4780(2) 0.74951(14) 0.0269(7) Uani 1 1 d . . .
C39 C 0.7646(3) 0.5488(2) 0.70950(13) 0.0210(6) Uani 1 1 d . . .
H39 H 0.8160 0.5407 0.6790 0.025 Uiso 1 1 calc R . .
C40 C 0.5397(3) 0.5901(3) 0.85063(14) 0.0305(7) Uani 1 1 d . . .
H40A H 0.4757 0.5224 0.8508 0.037 Uiso 1 1 calc R . .
H40B H 0.4978 0.6391 0.8409 0.037 Uiso 1 1 calc R . .
C41 C 0.6023(4) 0.6283(3) 0.91412(16) 0.0391(9) Uani 1 1 d . . .
C42 C 0.5046(4) 0.6446(4) 0.95396(18) 0.0527(11) Uani 1 1 d . . .
H42A H 0.5412 0.6700 0.9946 0.079 Uiso 1 1 calc R . .
H42B H 0.4384 0.5789 0.9530 0.079 Uiso 1 1 calc R . .
H42C H 0.4717 0.6955 0.9398 0.079 Uiso 1 1 calc R . .
C43 C 0.6531(4) 0.5486(4) 0.93661(18) 0.0519(11) Uani 1 1 d . . .
H43A H 0.7202 0.5417 0.9132 0.078 Uiso 1 1 calc R . .
H43B H 0.5880 0.4815 0.9328 0.078 Uiso 1 1 calc R . .
H43C H 0.6836 0.5715 0.9783 0.078 Uiso 1 1 calc R . .
C44 C 0.7060(4) 0.7309(3) 0.91676(17) 0.0465(10) Uani 1 1 d . . .
H44A H 0.6729 0.7836 0.9054 0.070 Uiso 1 1 calc R . .
H44B H 0.7666 0.7220 0.8894 0.070 Uiso 1 1 calc R . .
H44C H 0.7452 0.7528 0.9571 0.070 Uiso 1 1 calc R . .
C45 C 0.7847(4) 0.3872(3) 0.74370(18) 0.0401(9) Uani 1 1 d . . .
H45A H 0.7512 0.3424 0.7061 0.060 Uiso 1 1 calc R . .
H45B H 0.7595 0.3478 0.7765 0.060 Uiso 1 1 calc R . .
H45C H 0.8743 0.4126 0.7447 0.060 Uiso 1 1 calc R . .
C46 C 0.2635(3) 0.6854(2) 0.72085(14) 0.0199(6) Uani 1 1 d . . .
C47 C 0.1704(3) 0.6730(2) 0.66740(13) 0.0199(6) Uani 1 1 d . . .
C48 C 0.1601(3) 0.7596(2) 0.64498(15) 0.0249(7) Uani 1 1 d . . .
H48 H 0.2115 0.8266 0.6622 0.030 Uiso 1 1 calc R . .
C49 C 0.0758(3) 0.7495(3) 0.59779(15) 0.0292(7) Uani 1 1 d . . .
H49 H 0.0706 0.8093 0.5828 0.035 Uiso 1 1 calc R . .
C50 C -0.0007(3) 0.6521(3) 0.57267(16) 0.0309(7) Uani 1 1 d . . .
H50 H -0.0592 0.6450 0.5408 0.037 Uiso 1 1 calc R . .
C51 C 0.0089(3) 0.5656(3) 0.59433(15) 0.0285(7) Uani 1 1 d . . .
H51 H -0.0428 0.4988 0.5770 0.034 Uiso 1 1 calc R . .
C52 C 0.0936(3) 0.5755(2) 0.64122(14) 0.0243(6) Uani 1 1 d . . .
H52 H 0.0992 0.5154 0.6556 0.029 Uiso 1 1 calc R . .
C53 C 0.1978(3) 0.6914(2) 0.77835(14) 0.0210(6) Uani 1 1 d . . .
C54 C 0.0712(3) 0.6653(2) 0.77903(15) 0.0251(6) Uani 1 1 d . . .
H54 H 0.0213 0.6411 0.7429 0.030 Uiso 1 1 calc R . .
C55 C 0.0166(3) 0.6740(3) 0.83184(16) 0.0327(8) Uani 1 1 d . . .
H55 H -0.0699 0.6562 0.8314 0.039 Uiso 1 1 calc R . .
C56 C 0.0873(3) 0.7086(3) 0.88494(16) 0.0346(8) Uani 1 1 d . . .
H56 H 0.0497 0.7150 0.9209 0.041 Uiso 1 1 calc R . .
C57 C 0.2136(3) 0.7338(3) 0.88543(16) 0.0356(8) Uani 1 1 d . . .
H57 H 0.2628 0.7568 0.9218 0.043 Uiso 1 1 calc R . .
C58 C 0.2679(3) 0.7255(3) 0.83271(15) 0.0305(7) Uani 1 1 d . . .
H58 H 0.3544 0.7433 0.8335 0.037 Uiso 1 1 calc R . .
C59 C 0.3089(3) 0.5914(2) 0.71289(13) 0.0188(6) Uani 1 1 d . . .
C60 C 0.2786(3) 0.5138(2) 0.74837(14) 0.0263(7) Uani 1 1 d . . .
H60 H 0.2289 0.5186 0.7801 0.032 Uiso 1 1 calc R . .
C61 C 0.3198(3) 0.4292(3) 0.73821(16) 0.0318(8) Uani 1 1 d . . .
H61 H 0.2984 0.3771 0.7632 0.038 Uiso 1 1 calc R . .
C62 C 0.3917(3) 0.4202(2) 0.69214(15) 0.0293(7) Uani 1 1 d . . .
H62 H 0.4198 0.3624 0.6853 0.035 Uiso 1 1 calc R . .
C63 C 0.4224(3) 0.4969(2) 0.65595(14) 0.0262(7) Uani 1 1 d . . .
H63 H 0.4718 0.4915 0.6241 0.031 Uiso 1 1 calc R . .
C64 C 0.3810(3) 0.5814(2) 0.66615(13) 0.0215(6) Uani 1 1 d . . .
H64 H 0.4020 0.6331 0.6410 0.026 Uiso 1 1 calc R . .
O100 O -0.0194(3) 0.1407(3) 0.53027(16) 0.0687(9) Uani 1 1 d DU A .
C101 C -0.0319(4) 0.2273(4) 0.5685(2) 0.0549(11) Uani 1 1 d DU . .
H10A H -0.0764 0.2034 0.6030 0.066 Uiso 0.738(6) 1 calc PR A 1
H10B H -0.0787 0.2624 0.5470 0.066 Uiso 0.738(6) 1 calc PR A 1
H10C H -0.1187 0.2201 0.5737 0.066 Uiso 0.262(6) 1 calc PR A 2
H10D H 0.0091 0.2937 0.5542 0.066 Uiso 0.262(6) 1 calc PR A 2
C102 C 0.0930(5) 0.3000(5) 0.5887(3) 0.0515(15) Uani 0.738(6) 1 d PDU A 1
H10E H 0.1093 0.3074 0.6321 0.062 Uiso 0.738(6) 1 calc PR A 1
H10F H 0.1051 0.3690 0.5770 0.062 Uiso 0.738(6) 1 calc PR A 1
C103 C 0.1732(6) 0.2458(5) 0.5560(4) 0.0641(18) Uani 0.738(6) 1 d PDU A 1
H10G H 0.1958 0.2737 0.5186 0.077 Uiso 0.738(6) 1 calc PR A 1
H10H H 0.2491 0.2555 0.5807 0.077 Uiso 0.738(6) 1 calc PR A 1
C104 C 0.1004(4) 0.1373(4) 0.5440(3) 0.0645(13) Uani 1 1 d DU . .
H10I H 0.1290 0.1011 0.5101 0.077 Uiso 0.738(6) 1 calc PR A 1
H10J H 0.1029 0.1024 0.5790 0.077 Uiso 0.738(6) 1 calc PR A 1
H10K H 0.0994 0.0647 0.5412 0.077 Uiso 0.262(6) 1 calc PR A 2
H10L H 0.1579 0.1724 0.5162 0.077 Uiso 0.262(6) 1 calc PR A 2
C112 C 0.0503(17) 0.2141(17) 0.6385(9) 0.068(4) Uani 0.262(6) 1 d PU A 2
H11A H 0.0857 0.2795 0.6660 0.082 Uiso 0.262(6) 1 calc PR A 2
H11B H 0.0026 0.1574 0.6593 0.082 Uiso 0.262(6) 1 calc PR A 2
C113 C 0.1353(14) 0.1878(13) 0.6011(7) 0.045(3) Uani 0.262(6) 1 d PU A 2
H11C H 0.2020 0.2529 0.5986 0.055 Uiso 0.262(6) 1 calc PR A 2
H11D H 0.1719 0.1446 0.6220 0.055 Uiso 0.262(6) 1 calc PR A 2
O200 O 0.0324(4) 0.2582(3) 0.8813(2) 0.0445(14) Uani 0.699(9) 1 d PD B 1
C201 C 0.0038(7) 0.3210(5) 0.8418(3) 0.0477(18) Uani 0.699(9) 1 d PD B 1
H20C H -0.0848 0.2945 0.8293 0.057 Uiso 0.699(9) 1 calc PR B 1
H20D H 0.0495 0.3188 0.8061 0.057 Uiso 0.699(9) 1 calc PR B 1
C202 C 0.0381(6) 0.4298(4) 0.8728(3) 0.0401(15) Uani 0.699(9) 1 d PD B 1
H20E H -0.0283 0.4416 0.8958 0.048 Uiso 0.699(9) 1 calc PR B 1
H20F H 0.0617 0.4809 0.8449 0.048 Uiso 0.699(9) 1 calc PR B 1
C203 C 0.1489(8) 0.4317(5) 0.9131(5) 0.075(3) Uani 0.699(9) 1 d PD B 1
H20G H 0.2235 0.4447 0.8913 0.090 Uiso 0.699(9) 1 calc PR B 1
H20H H 0.1642 0.4860 0.9480 0.090 Uiso 0.699(9) 1 calc PR B 1
C204 C 0.1132(7) 0.3273(5) 0.9314(3) 0.051(2) Uani 0.699(9) 1 d PD B 1
H20I H 0.1862 0.3064 0.9386 0.061 Uiso 0.699(9) 1 calc PR B 1
H20J H 0.0693 0.3260 0.9678 0.061 Uiso 0.699(9) 1 calc PR B 1
O210 O 0.0591(18) 0.2817(13) 0.9118(9) 0.091(4) Uani 0.301(9) 1 d PDU B 2
C211 C 0.047(3) 0.3252(16) 0.8576(8) 0.088(5) Uani 0.301(9) 1 d PDU B 2
H21A H -0.0395 0.3083 0.8428 0.106 Uiso 0.301(9) 1 calc PR B 2
H21B H 0.0935 0.3028 0.8260 0.106 Uiso 0.301(9) 1 calc PR B 2
C212 C 0.103(3) 0.4356(15) 0.8818(9) 0.084(5) Uani 0.301(9) 1 d PDU B 2
H21C H 0.0669 0.4789 0.8609 0.101 Uiso 0.301(9) 1 calc PR B 2
H21D H 0.1927 0.4588 0.8784 0.101 Uiso 0.301(9) 1 calc PR B 2
C213 C 0.074(2) 0.4410(12) 0.9477(7) 0.077(5) Uani 0.301(9) 1 d PDU B 2
H21E H 0.1464 0.4874 0.9729 0.093 Uiso 0.301(9) 1 calc PR B 2
H21F H 0.0061 0.4702 0.9532 0.093 Uiso 0.301(9) 1 calc PR B 2
C214 C 0.0402(17) 0.3443(12) 0.9648(7) 0.068(4) Uani 0.301(9) 1 d PDU B 2
H21G H -0.0463 0.3213 0.9743 0.082 Uiso 0.301(9) 1 calc PR B 2
H21H H 0.0932 0.3426 0.9993 0.082 Uiso 0.301(9) 1 calc PR B 2
O300 O 0.5837(8) 0.0089(6) 0.0525(4) 0.093(3) Uani 0.50 1 d PDU . .
C301 C 0.5940(11) -0.0646(10) -0.0004(5) 0.078(3) Uani 0.50 1 d PDU . .
H30D H 0.6649 -0.0352 -0.0232 0.093 Uiso 0.50 1 calc PR . .
H30E H 0.5917 -0.1332 0.0092 0.093 Uiso 0.50 1 calc PR . .
C302 C 0.4759(13) -0.0638(10) -0.0278(5) 0.070(3) Uani 0.50 1 d PDU . .
H30F H 0.4068 -0.1188 -0.0153 0.084 Uiso 0.50 1 calc PR . .
H30G H 0.4748 -0.0758 -0.0715 0.084 Uiso 0.50 1 calc PR . .
C303 C 0.4649(14) 0.0457(10) -0.0062(6) 0.099(4) Uani 0.50 1 d PDU . .
H30H H 0.4959 0.0912 -0.0364 0.119 Uiso 0.50 1 calc PR . .
H30I H 0.3773 0.0381 -0.0035 0.119 Uiso 0.50 1 calc PR . .
C304 C 0.5260(15) 0.0918(9) 0.0462(5) 0.085(4) Uani 0.50 1 d PDU . .
H30J H 0.4709 0.0981 0.0776 0.102 Uiso 0.50 1 calc PR . .
H30K H 0.5872 0.1601 0.0440 0.102 Uiso 0.50 1 calc PR . .
O400 O 0.9491(9) 1.0822(9) -0.0082(4) 0.096(3) Uani 0.50 1 d PDU . .
C401 C 0.9610(18) 1.0515(11) 0.0495(5) 0.091(4) Uani 0.50 1 d PDU . .
H40D H 1.0353 1.0999 0.0728 0.110 Uiso 0.50 1 calc PR . .
H40E H 0.8888 1.0516 0.0716 0.110 Uiso 0.50 1 calc PR . .
C402 C 0.9693(9) 0.9518(6) 0.0396(3) 0.116(2) Uani 1 1 d DU . .
H40F H 0.8879 0.8978 0.0363 0.140 Uiso 1 1 calc R . .
H40G H 1.0230 0.9401 0.0708 0.140 Uiso 1 1 calc R . .
C403 C 1.030(2) 0.9573(15) -0.0226(8) 0.125(5) Uani 0.50 1 d PDU . .
H40H H 1.1139 0.9546 -0.0182 0.187 Uiso 0.50 1 calc PR . .
H40I H 0.9807 0.8985 -0.0524 0.187 Uiso 0.50 1 calc PR . .
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
O3 U1 O1 119.33(8) . .
O3 U1 O2 121.24(7) . .
O1 U1 O2 118.22(8) . .
O3 U1 N4 87.93(9) . .
O1 U1 N4 80.05(9) . .
O2 U1 N4 90.95(9) . .
O3 U1 N3 70.91(7) . .
O1 U1 N3 132.11(7) . .
O2 U1 N3 79.74(7) . .
N4 U1 N3 147.09(8) . .
O3 U1 N1 78.49(8) . .
O1 U1 N1 72.05(8) . .
O2 U1 N1 130.91(8) . .
N4 U1 N1 137.03(9) . .
N3 U1 N1 64.39(7) . .
O3 U1 N2 130.67(8) . .
O1 U1 N2 79.42(8) . .
O2 U1 N2 70.90(7) . .
N4 U1 N2 141.39(9) . .
N3 U1 N2 64.62(7) . .
N1 U1 N2 64.06(8) . .
O3 U1 H4 100.0(8) . .
O1 U1 H4 63.5(8) . .
O2 U1 H4 95.0(8) . .
N4 U1 H4 17.2(8) . .
N3 U1 H4 164.2(8) . .
N1 U1 H4 127.7(8) . .
N2 U1 H4 127.9(8) . .
C9 O1 U1 145.1(2) . .
C22 O2 U1 145.58(18) . .
C35 O3 U1 145.54(18) . .
C6 N1 C1 110.5(2) . .
C6 N1 C7 108.2(2) . .
C1 N1 C7 111.6(2) . .
C6 N1 U1 107.01(16) . .
C1 N1 U1 117.05(19) . .
C7 N1 U1 101.87(18) . .
C2 N2 C3 110.0(2) . .
C2 N2 C20 108.3(2) . .
C3 N2 C20 112.3(2) . .
C2 N2 U1 107.36(17) . .
C3 N2 U1 115.91(16) . .
C20 N2 U1 102.53(17) . .
C4 N3 C5 110.6(2) . .
C4 N3 C33 107.0(2) . .
C5 N3 C33 111.5(2) . .
C4 N3 U1 107.60(17) . .
C5 N3 U1 116.40(16) . .
C33 N3 U1 103.14(16) . .
C46 N4 U1 148.15(19) . .
C46 N4 H4 107(3) . .
U1 N4 H4 105(3) . .
N1 C1 C2 112.8(2) . .
N1 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
N2 C2 C1 111.6(2) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 112.6(2) . .
N2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
N3 C4 C3 112.8(2) . .
N3 C4 H4C 109.0 . .
C3 C4 H4C 109.0 . .
N3 C4 H4D 109.0 . .
C3 C4 H4D 109.0 . .
H4C C4 H4D 107.8 . .
N3 C5 C6 112.7(2) . .
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 111.9(3) . .
N1 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N1 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 N1 113.3(3) . .
C8 C7 H7A 108.9 . .
N1 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
N1 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C13 C8 C9 119.9(3) . .
C13 C8 C7 120.3(3) . .
C9 C8 C7 119.8(3) . .
O1 C9 C8 119.0(3) . .
O1 C9 C10 120.9(3) . .
C8 C9 C10 120.0(3) . .
C11 C10 C9 117.5(4) . .
C11 C10 C14 121.1(3) . .
C9 C10 C14 121.4(3) . .
C12 C11 C10 123.3(3) . .
C12 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
C13 C12 C11 117.8(3) . .
C13 C12 C19 120.4(4) . .
C11 C12 C19 121.8(4) . .
C12 C13 C8 121.4(4) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
C10 C14 C15 117.1(4) . .
C10 C14 H14A 108.0 . .
C15 C14 H14A 108.0 . .
C10 C14 H14B 108.0 . .
C15 C14 H14B 108.0 . .
H14A C14 H14B 107.3 . .
C18 C15 C16 110.5(5) . .
C18 C15 C17 109.1(4) . .
C16 C15 C17 108.4(4) . .
C18 C15 C14 110.7(3) . .
C16 C15 C14 109.9(3) . .
C17 C15 C14 108.2(4) . .
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 113.3(2) . .
C21 C20 H20A 108.9 . .
N2 C20 H20A 108.9 . .
C21 C20 H20B 108.9 . .
N2 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
C26 C21 C22 120.1(3) . .
C26 C21 C20 120.4(3) . .
C22 C21 C20 119.5(3) . .
O2 C22 C23 121.6(2) . .
O2 C22 C21 119.3(3) . .
C23 C22 C21 119.0(3) . .
C24 C23 C22 118.5(3) . .
C24 C23 C27 119.9(3) . .
C22 C23 C27 121.6(3) . .
C25 C24 C23 122.8(3) . .
C25 C24 H24 118.6 . .
C23 C24 H24 118.6 . .
C26 C25 C24 117.8(3) . .
C26 C25 C32 121.0(3) . .
C24 C25 C32 121.1(3) . .
C25 C26 C21 121.8(3) . .
C25 C26 H26 119.1 . .
C21 C26 H26 119.1 . .
C23 C27 C28 116.5(2) . .
C23 C27 H27A 108.2 . .
C28 C27 H27A 108.2 . .
C23 C27 H27B 108.2 . .
C28 C27 H27B 108.2 . .
H27A C27 H27B 107.3 . .
C31 C28 C29 108.5(2) . .
C31 C28 C30 109.3(3) . .
C29 C28 C30 109.5(2) . .
C31 C28 C27 109.9(2) . .
C29 C28 C27 111.8(2) . .
C30 C28 C27 107.7(2) . .
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 . .
N3 C33 C34 116.1(2) . .
N3 C33 H33A 108.3 . .
C34 C33 H33A 108.3 . .
N3 C33 H33B 108.3 . .
C34 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C39 C34 C35 119.8(3) . .
C39 C34 C33 118.8(3) . .
C35 C34 C33 121.3(3) . .
O3 C35 C36 121.6(3) . .
O3 C35 C34 118.9(3) . .
C36 C35 C34 119.6(3) . .
C37 C36 C35 118.4(3) . .
C37 C36 C40 120.5(3) . .
C35 C36 C40 120.9(3) . .
C38 C37 C36 122.9(3) . .
C38 C37 H37 118.6 . .
C36 C37 H37 118.6 . .
C37 C38 C39 117.6(3) . .
C37 C38 C45 121.6(3) . .
C39 C38 C45 120.9(3) . .
C34 C39 C38 121.8(3) . .
C34 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C36 C40 C41 117.3(3) . .
C36 C40 H40A 108.0 . .
C41 C40 H40A 108.0 . .
C36 C40 H40B 108.0 . .
C41 C40 H40B 108.0 . .
H40A C40 H40B 107.2 . .
C42 C41 C44 109.0(4) . .
C42 C41 C43 109.0(3) . .
C44 C41 C43 109.1(4) . .
C42 C41 C40 107.0(3) . .
C44 C41 C40 111.0(3) . .
C43 C41 C40 111.6(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38 C45 H45A 109.5 . .
C38 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C38 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N4 C46 C59 107.3(2) . .
N4 C46 C53 110.0(2) . .
C59 C46 C53 111.7(2) . .
N4 C46 C47 111.9(2) . .
C59 C46 C47 107.6(2) . .
C53 C46 C47 108.4(2) . .
C48 C47 C52 118.2(3) . .
C48 C47 C46 120.5(3) . .
C52 C47 C46 121.3(3) . .
C49 C48 C47 121.1(3) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C50 C49 C48 120.0(3) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C51 C50 C49 119.5(3) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C50 C51 C52 120.6(3) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C51 C52 C47 120.7(3) . .
C51 C52 H52 119.6 . .
C47 C52 H52 119.6 . .
C54 C53 C58 117.7(3) . .
C54 C53 C46 123.2(3) . .
C58 C53 C46 119.1(3) . .
C55 C54 C53 121.1(3) . .
C55 C54 H54 119.5 . .
C53 C54 H54 119.5 . .
C56 C55 C54 120.4(3) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C55 C56 C57 119.6(3) . .
C55 C56 H56 120.2 . .
C57 C56 H56 120.2 . .
C58 C57 C56 119.9(3) . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C58 C53 121.4(3) . .
C57 C58 H58 119.3 . .
C53 C58 H58 119.3 . .
C60 C59 C64 118.0(3) . .
C60 C59 C46 123.6(3) . .
C64 C59 C46 118.4(3) . .
C59 C60 C61 121.1(3) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C62 C61 C60 120.5(3) . .
C62 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C61 C62 C63 119.2(3) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
C62 C63 C64 120.2(3) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C63 C64 C59 121.0(3) . .
C63 C64 H64 119.5 . .
C59 C64 H64 119.5 . .
C104 O100 C101 106.8(3) . .
O100 C101 C102 108.1(4) . .
O100 C101 C112 99.2(6) . .
C102 C101 C112 59.7(7) . .
O100 C101 H10A 110.1 . .
C102 C101 H10A 110.1 . .
C112 C101 H10A 58.1 . .
O100 C101 H10B 110.1 . .
C102 C101 H10B 110.1 . .
C112 C101 H10B 150.7 . .
H10A C101 H10B 108.4 . .
O100 C101 H10C 111.9 . .
C102 C101 H10C 139.9 . .
C112 C101 H10C 111.9 . .
H10A C101 H10C 54.7 . .
H10B C101 H10C 56.1 . .
O100 C101 H10D 111.9 . .
C102 C101 H10D 53.6 . .
C112 C101 H10D 111.9 . .
H10A C101 H10D 137.9 . .
H10B C101 H10D 58.5 . .
H10C C101 H10D 109.6 . .
C101 C102 C103 101.6(4) . .
C101 C102 H10E 111.5 . .
C103 C102 H10E 111.5 . .
C101 C102 H10F 111.5 . .
C103 C102 H10F 111.5 . .
H10E C102 H10F 109.3 . .
C104 C103 C102 105.8(5) . .
C104 C103 H10G 110.6 . .
C102 C103 H10G 110.6 . .
C104 C103 H10H 110.6 . .
C102 C103 H10H 110.6 . .
H10G C103 H10H 108.7 . .
C113 C104 O100 106.1(7) . .
C113 C104 C103 58.5(8) . .
O100 C104 C103 102.7(4) . .
C113 C104 H10I 142.6 . .
O100 C104 H10I 111.2 . .
C103 C104 H10I 111.2 . .
C113 C104 H10J 55.4 . .
O100 C104 H10J 111.2 . .
C103 C104 H10J 111.2 . .
H10I C104 H10J 109.1 . .
C113 C104 H10K 110.5 . .
O100 C104 H10K 110.5 . .
C103 C104 H10K 146.8 . .
H10I C104 H10K 56.3 . .
H10J C104 H10K 56.9 . .
C113 C104 H10L 110.5 . .
O100 C104 H10L 110.5 . .
C103 C104 H10L 57.1 . .
H10I C104 H10L 55.5 . .
H10J C104 H10L 138.2 . .
H10K C104 H10L 108.7 . .
C113 C112 C101 86.3(12) . .
C113 C112 H11A 114.3 . .
C101 C112 H11A 114.3 . .
C113 C112 H11B 114.3 . .
C101 C112 H11B 114.3 . .
H11A C112 H11B 111.4 . .
C104 C113 C112 121.9(13) . .
C104 C113 H11C 106.8 . .
C112 C113 H11C 106.9 . .
C104 C113 H11D 106.8 . .
C112 C113 H11D 106.8 . .
H11C C113 H11D 106.7 . .
C201 O200 C204 108.0(4) . .
O200 C201 C202 108.9(5) . .
O200 C201 H20C 109.9 . .
C202 C201 H20C 109.9 . .
O200 C201 H20D 109.9 . .
C202 C201 H20D 109.9 . .
H20C C201 H20D 108.3 . .
C201 C202 C203 99.0(5) . .
C201 C202 H20E 112.0 . .
C203 C202 H20E 112.0 . .
C201 C202 H20F 112.0 . .
C203 C202 H20F 112.0 . .
H20E C202 H20F 109.6 . .
C204 C203 C202 104.5(5) . .
C204 C203 H20G 110.9 . .
C202 C203 H20G 110.9 . .
C204 C203 H20H 110.9 . .
C202 C203 H20H 110.9 . .
H20G C203 H20H 108.9 . .
O200 C204 C203 104.9(5) . .
O200 C204 H20I 110.8 . .
C203 C204 H20I 110.8 . .
O200 C204 H20J 110.8 . .
C203 C204 H20J 110.8 . .
H20I C204 H20J 108.8 . .
C214 O210 C211 112.9(13) . .
O210 C211 C212 98.3(13) . .
O210 C211 H21A 112.1 . .
C212 C211 H21A 112.1 . .
O210 C211 H21B 112.1 . .
C212 C211 H21B 112.1 . .
H21A C211 H21B 109.8 . .
C211 C212 C213 103.9(13) . .
C211 C212 H21C 111.0 . .
C213 C212 H21C 111.0 . .
C211 C212 H21D 111.0 . .
C213 C212 H21D 111.0 . .
H21C C212 H21D 109.0 . .
C214 C213 C212 110.9(13) . .
C214 C213 H21E 109.5 . .
C212 C213 H21E 109.5 . .
C214 C213 H21F 109.5 . .
C212 C213 H21F 109.5 . .
H21E C213 H21F 108.1 . .
C213 C214 O210 101.4(12) . .
C213 C214 H21G 111.5 . .
O210 C214 H21G 111.5 . .
C213 C214 H21H 111.5 . .
O210 C214 H21H 111.5 . .
H21G C214 H21H 109.3 . .
C301 O300 C304 121.5(9) . .
C302 C301 O300 90.3(8) . .
C302 C301 H30D 113.6 . .
O300 C301 H30D 113.6 . .
C302 C301 H30E 113.6 . .
O300 C301 H30E 113.6 . .
H30D C301 H30E 110.9 . .
C301 C302 C303 106.9(11) . .
C301 C302 C302 78.7(9) . 2_655
C301 C302 H30F 110.3 . .
C303 C302 H30F 110.3 . .
C302 C302 H30F 112.8 2_655 .
C301 C302 H30G 110.3 . .
C303 C302 H30G 110.3 . .
C302 C302 H30G 130.9 2_655 .
H30F C302 H30G 108.6 . .
C304 C303 C302 114.3(12) . .
C304 C303 C304 121.9(10) . 2_655
C304 C303 H30H 108.7 . .
C302 C303 H30H 108.7 . .
C304 C303 H30H 101.6 2_655 .
C304 C303 H30I 108.7 . .
C302 C303 H30I 108.7 . .
C304 C303 H30I 107.5 2_655 .
H30H C303 H30I 107.6 . .
C303 C304 O300 94.8(9) . .
C303 C304 C303 58.1(10) . 2_655
C303 C304 H30J 112.8 . .
O300 C304 H30J 112.8 . .
C303 C304 H30J 123.6 2_655 .
C303 C304 H30K 112.8 . .
O300 C304 H30K 112.8 . .
C303 C304 H30K 124.8 2_655 .
H30J C304 H30K 110.2 . .
C402 C401 O400 106.7(9) . .
C402 C401 H40D 110.4 . .
O400 C401 H40D 110.4 . .
C402 C401 H40E 110.4 . .
O400 C401 H40E 110.4 . .
H40D C401 H40E 108.6 . .
C401 C402 C403 99.0(10) . .
C401 C402 H40F 112.0 . .
C403 C402 H40F 112.0 . .
C401 C402 H40G 112.0 . .
C403 C402 H40G 112.0 . .
H40F C402 H40G 109.7 . .
C402 C403 C402 106.5(10) 2_775 .
C402 C403 H40H 110.4 2_775 .
C402 C403 H40H 110.4 . .
C402 C403 H40I 110.4 2_775 .
C402 C403 H40I 110.4 . .
H40H C403 H40I 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 2.198(2) .
U1 O1 2.209(2) .
U1 O2 2.221(2) .
U1 N4 2.253(3) .
U1 N3 2.686(2) .
U1 N1 2.693(3) .
U1 N2 2.719(2) .
U1 H4 2.57(4) .
O1 C9 1.352(4) .
O2 C22 1.352(4) .
O3 C35 1.349(4) .
N1 C6 1.486(4) .
N1 C1 1.489(4) .
N1 C7 1.505(4) .
N2 C2 1.488(4) .
N2 C3 1.491(4) .
N2 C20 1.502(4) .
N3 C4 1.487(4) .
N3 C5 1.494(4) .
N3 C33 1.501(3) .
N4 C46 1.467(4) .
N4 H4 0.79(4) .
C1 C2 1.520(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.529(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4C 0.9900 .
C4 H4D 0.9900 .
C5 C6 1.527(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.496(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.395(4) .
C8 C9 1.410(5) .
C9 C10 1.416(5) .
C10 C11 1.403(5) .
C10 C14 1.504(6) .
C11 C12 1.394(6) .
C11 H11 0.9500 .
C12 C13 1.391(5) .
C12 C19 1.514(5) .
C13 H13 0.9500 .
C14 C15 1.551(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.521(6) .
C15 C16 1.537(6) .
C15 C17 1.550(8) .
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 1.501(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.388(4) .
C21 C22 1.417(4) .
C22 C23 1.406(4) .
C23 C24 1.402(4) .
C23 C27 1.511(4) .
C24 C25 1.391(4) .
C24 H24 0.9500 .
C25 C26 1.383(5) .
C25 C32 1.510(5) .
C26 H26 0.9500 .
C27 C28 1.546(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C31 1.528(4) .
C28 C29 1.532(4) .
C28 C30 1.536(4) .
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 1.505(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.392(4) .
C34 C35 1.409(4) .
C35 C36 1.407(4) .
C36 C37 1.401(5) .
C36 C40 1.514(4) .
C37 C38 1.388(5) .
C37 H37 0.9500 .
C38 C39 1.393(4) .
C38 C45 1.512(5) .
C39 H39 0.9500 .
C40 C41 1.549(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.528(5) .
C41 C44 1.528(6) .
C41 C43 1.534(6) .
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 .
C46 C59 1.540(4) .
C46 C53 1.547(4) .
C46 C47 1.555(4) .
C47 C48 1.395(4) .
C47 C52 1.396(4) .
C48 C49 1.392(5) .
C48 H48 0.9500 .
C49 C50 1.388(5) .
C49 H49 0.9500 .
C50 C51 1.382(5) .
C50 H50 0.9500 .
C51 C52 1.390(4) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.392(4) .
C53 C58 1.401(5) .
C54 C55 1.391(5) .
C54 H54 0.9500 .
C55 C56 1.381(5) .
C55 H55 0.9500 .
C56 C57 1.389(5) .
C56 H56 0.9500 .
C57 C58 1.387(5) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.388(4) .
C59 C64 1.397(4) .
C60 C61 1.391(4) .
C60 H60 0.9500 .
C61 C62 1.381(5) .
C61 H61 0.9500 .
C62 C63 1.389(5) .
C62 H62 0.9500 .
C63 C64 1.391(4) .
C63 H63 0.9500 .
C64 H64 0.9500 .
O100 C104 1.427(5) .
O100 C101 1.436(5) .
C101 C102 1.489(7) .
C101 C112 1.89(2) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 C103 1.524(7) .
C102 H10E 0.9900 .
C102 H10F 0.9900 .
C103 C104 1.449(7) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C104 C113 1.381(15) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C104 H10K 0.9900 .
C104 H10L 0.9900 .
C112 C113 1.43(2) .
C112 H11A 0.9900 .
C112 H11B 0.9900 .
C113 H11C 0.9900 .
C113 H11D 0.9900 .
O200 C201 1.427(7) .
O200 C204 1.474(7) .
C201 C202 1.497(7) .
C201 H20C 0.9900 .
C201 H20D 0.9900 .
C202 C203 1.544(8) .
C202 H20E 0.9900 .
C202 H20F 0.9900 .
C203 C204 1.484(9) .
C203 H20G 0.9900 .
C203 H20H 0.9900 .
C204 H20I 0.9900 .
C204 H20J 0.9900 .
O210 C214 1.459(15) .
O210 C211 1.464(14) .
C211 C212 1.474(15) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.554(15) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.376(14) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9900 .
C214 H21H 0.9900 .
O300 C301 1.508(10) .
O300 C304 1.515(13) .
C301 C302 1.486(13) .
C301 H30D 0.9900 .
C301 H30E 0.9900 .
C302 C303 1.573(13) .
C302 C302 1.94(2) 2_655
C302 H30F 0.9900 .
C302 H30G 0.9900 .
C303 C304 1.343(13) .
C303 C304 2.032(16) 2_655
C303 H30H 0.9900 .
C303 H30I 0.9900 .
C304 C303 2.032(16) 2_655
C304 H30J 0.9900 .
C304 H30K 0.9900 .
O400 C401 1.452(12) .
C401 C402 1.398(12) .
C401 H40D 0.9900 .
C401 H40E 0.9900 .
C402 C403 1.607(13) .
C402 H40F 0.9900 .
C402 H40G 0.9900 .
C403 C402 1.35(2) 2_775
C403 H40H 0.9900 .
C403 H40I 0.9900 .
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
O3 U1 O1 C9 52.9(4) . .
O2 U1 O1 C9 -139.5(3) . .
N4 U1 O1 C9 134.8(4) . .
N3 U1 O1 C9 -37.3(4) . .
N1 U1 O1 C9 -12.1(3) . .
N2 U1 O1 C9 -78.1(4) . .
O3 U1 O2 C22 -136.5(3) . .
O1 U1 O2 C22 56.1(3) . .
N4 U1 O2 C22 135.3(3) . .
N3 U1 O2 C22 -76.4(3) . .
N1 U1 O2 C22 -34.0(4) . .
N2 U1 O2 C22 -9.9(3) . .
O1 U1 O3 C35 -158.7(3) . .
O2 U1 O3 C35 34.0(3) . .
N4 U1 O3 C35 123.9(3) . .
N3 U1 O3 C35 -30.5(3) . .
N1 U1 O3 C35 -97.1(3) . .
N2 U1 O3 C35 -56.9(3) . .
O3 U1 N1 C6 36.19(18) . .
O1 U1 N1 C6 162.5(2) . .
O2 U1 N1 C6 -85.4(2) . .
N4 U1 N1 C6 110.36(19) . .
N3 U1 N1 C6 -38.00(17) . .
N2 U1 N1 C6 -110.82(19) . .
O3 U1 N1 C1 160.8(2) . .
O1 U1 N1 C1 -73.0(2) . .
O2 U1 N1 C1 39.2(2) . .
N4 U1 N1 C1 -125.1(2) . .
N3 U1 N1 C1 86.6(2) . .
N2 U1 N1 C1 13.76(18) . .
O3 U1 N1 C7 -77.24(18) . .
O1 U1 N1 C7 49.02(18) . .
O2 U1 N1 C7 161.17(16) . .
N4 U1 N1 C7 -3.1(2) . .
N3 U1 N1 C7 -151.4(2) . .
N2 U1 N1 C7 135.8(2) . .
O3 U1 N2 C2 -81.1(2) . .
O1 U1 N2 C2 38.69(18) . .
O2 U1 N2 C2 163.7(2) . .
N4 U1 N2 C2 97.6(2) . .
N3 U1 N2 C2 -108.83(19) . .
N1 U1 N2 C2 -36.37(18) . .
O3 U1 N2 C3 42.4(2) . .
O1 U1 N2 C3 162.1(2) . .
O2 U1 N2 C3 -72.9(2) . .
N4 U1 N2 C3 -138.9(2) . .
N3 U1 N2 C3 14.60(18) . .
N1 U1 N2 C3 87.1(2) . .
O3 U1 N2 C20 164.99(15) . .
O1 U1 N2 C20 -75.24(17) . .
O2 U1 N2 C20 49.78(16) . .
N4 U1 N2 C20 -16.3(2) . .
N3 U1 N2 C20 137.24(18) . .
N1 U1 N2 C20 -150.30(18) . .
O3 U1 N3 C4 165.55(18) . .
O1 U1 N3 C4 -81.75(19) . .
O2 U1 N3 C4 37.21(16) . .
N4 U1 N3 C4 112.8(2) . .
N1 U1 N3 C4 -108.36(18) . .
N2 U1 N3 C4 -36.39(16) . .
O3 U1 N3 C5 -69.73(19) . .
O1 U1 N3 C5 43.0(2) . .
O2 U1 N3 C5 161.9(2) . .
N4 U1 N3 C5 -122.5(2) . .
N1 U1 N3 C5 16.36(18) . .
N2 U1 N3 C5 88.32(19) . .
O3 U1 N3 C33 52.64(16) . .
O1 U1 N3 C33 165.34(16) . .
O2 U1 N3 C33 -75.70(16) . .
N4 U1 N3 C33 -0.1(3) . .
N1 U1 N3 C33 138.73(18) . .
N2 U1 N3 C33 -149.31(18) . .
O3 U1 N4 C46 -40.7(4) . .
O1 U1 N4 C46 -160.9(4) . .
O2 U1 N4 C46 80.6(4) . .
N3 U1 N4 C46 8.2(5) . .
N1 U1 N4 C46 -111.3(4) . .
N2 U1 N4 C46 140.3(4) . .
C6 N1 C1 C2 133.5(3) . .
C7 N1 C1 C2 -106.1(3) . .
U1 N1 C1 C2 10.7(3) . .
C3 N2 C2 C1 -68.1(3) . .
C20 N2 C2 C1 168.8(2) . .
U1 N2 C2 C1 58.8(3) . .
N1 C1 C2 N2 -47.6(3) . .
C2 N2 C3 C4 131.1(3) . .
C20 N2 C3 C4 -108.3(3) . .
U1 N2 C3 C4 9.1(3) . .
C5 N3 C4 C3 -69.4(3) . .
C33 N3 C4 C3 169.0(2) . .
U1 N3 C4 C3 58.7(3) . .
N2 C3 C4 N3 -46.2(3) . .
C4 N3 C5 C6 130.6(3) . .
C33 N3 C5 C6 -110.5(3) . .
U1 N3 C5 C6 7.4(3) . .
C1 N1 C6 C5 -69.0(3) . .
C7 N1 C6 C5 168.6(2) . .
U1 N1 C6 C5 59.5(3) . .
N3 C5 C6 N1 -45.7(3) . .
C6 N1 C7 C8 165.2(3) . .
C1 N1 C7 C8 43.5(4) . .
U1 N1 C7 C8 -82.2(3) . .
N1 C7 C8 C13 -119.5(3) . .
N1 C7 C8 C9 59.4(4) . .
U1 O1 C9 C8 -11.1(5) . .
U1 O1 C9 C10 165.8(3) . .
C13 C8 C9 O1 175.9(3) . .
C7 C8 C9 O1 -3.0(4) . .
C13 C8 C9 C10 -0.9(5) . .
C7 C8 C9 C10 -179.9(3) . .
O1 C9 C10 C11 -175.3(3) . .
C8 C9 C10 C11 1.5(5) . .
O1 C9 C10 C14 1.7(5) . .
C8 C9 C10 C14 178.5(3) . .
C9 C10 C11 C12 -1.2(5) . .
C14 C10 C11 C12 -178.1(3) . .
C10 C11 C12 C13 0.2(5) . .
C10 C11 C12 C19 178.7(3) . .
C11 C12 C13 C8 0.5(5) . .
C19 C12 C13 C8 -178.1(3) . .
C9 C8 C13 C12 -0.1(5) . .
C7 C8 C13 C12 178.8(3) . .
C11 C10 C14 C15 -85.6(4) . .
C9 C10 C14 C15 97.6(4) . .
C10 C14 C15 C18 60.3(5) . .
C10 C14 C15 C16 -62.0(5) . .
C10 C14 C15 C17 179.8(3) . .
C2 N2 C20 C21 164.7(2) . .
C3 N2 C20 C21 43.0(3) . .
U1 N2 C20 C21 -82.0(2) . .
N2 C20 C21 C26 -121.5(3) . .
N2 C20 C21 C22 55.4(4) . .
U1 O2 C22 C23 159.4(2) . .
U1 O2 C22 C21 -16.5(5) . .
C26 C21 C22 O2 179.5(3) . .
C20 C21 C22 O2 2.5(4) . .
C26 C21 C22 C23 3.4(4) . .
C20 C21 C22 C23 -173.5(3) . .
O2 C22 C23 C24 -179.0(3) . .
C21 C22 C23 C24 -3.0(4) . .
O2 C22 C23 C27 -1.2(4) . .
C21 C22 C23 C27 174.8(3) . .
C22 C23 C24 C25 0.7(5) . .
C27 C23 C24 C25 -177.2(3) . .
C23 C24 C25 C26 1.4(5) . .
C23 C24 C25 C32 179.2(3) . .
C24 C25 C26 C21 -1.0(5) . .
C32 C25 C26 C21 -178.8(3) . .
C22 C21 C26 C25 -1.4(5) . .
C20 C21 C26 C25 175.6(3) . .
C24 C23 C27 C28 -78.5(4) . .
C22 C23 C27 C28 103.8(3) . .
C23 C27 C28 C31 -56.7(3) . .
C23 C27 C28 C29 63.9(3) . .
C23 C27 C28 C30 -175.8(3) . .
C4 N3 C33 C34 169.5(2) . .
C5 N3 C33 C34 48.5(3) . .
U1 N3 C33 C34 -77.1(2) . .
N3 C33 C34 C39 -134.8(3) . .
N3 C33 C34 C35 50.4(4) . .
U1 O3 C35 C36 -170.0(2) . .
U1 O3 C35 C34 8.8(5) . .
C39 C34 C35 O3 -178.5(3) . .
C33 C34 C35 O3 -3.8(4) . .
C39 C34 C35 C36 0.2(4) . .
C33 C34 C35 C36 174.9(3) . .
O3 C35 C36 C37 175.7(3) . .
C34 C35 C36 C37 -3.0(4) . .
O3 C35 C36 C40 0.4(4) . .
C34 C35 C36 C40 -178.3(3) . .
C35 C36 C37 C38 3.6(5) . .
C40 C36 C37 C38 178.9(3) . .
C36 C37 C38 C39 -1.2(5) . .
C36 C37 C38 C45 179.1(3) . .
C35 C34 C39 C38 2.2(4) . .
C33 C34 C39 C38 -172.6(3) . .
C37 C38 C39 C34 -1.7(5) . .
C45 C38 C39 C34 178.0(3) . .
C37 C36 C40 C41 75.5(4) . .
C35 C36 C40 C41 -109.3(4) . .
C36 C40 C41 C42 174.3(3) . .
C36 C40 C41 C44 55.5(5) . .
C36 C40 C41 C43 -66.5(4) . .
U1 N4 C46 C59 6.1(5) . .
U1 N4 C46 C53 127.8(3) . .
U1 N4 C46 C47 -111.7(4) . .
N4 C46 C47 C48 -29.8(4) . .
C59 C46 C47 C48 -147.4(3) . .
C53 C46 C47 C48 91.6(3) . .
N4 C46 C47 C52 151.4(3) . .
C59 C46 C47 C52 33.8(4) . .
C53 C46 C47 C52 -87.2(3) . .
C52 C47 C48 C49 -0.1(4) . .
C46 C47 C48 C49 -178.9(3) . .
C47 C48 C49 C50 0.7(5) . .
C48 C49 C50 C51 -0.9(5) . .
C49 C50 C51 C52 0.5(5) . .
C50 C51 C52 C47 0.1(5) . .
C48 C47 C52 C51 -0.3(4) . .
C46 C47 C52 C51 178.5(3) . .
N4 C46 C53 C54 136.1(3) . .
C59 C46 C53 C54 -104.9(3) . .
C47 C46 C53 C54 13.5(4) . .
N4 C46 C53 C58 -43.3(4) . .
C59 C46 C53 C58 75.7(3) . .
C47 C46 C53 C58 -165.9(3) . .
C58 C53 C54 C55 0.8(4) . .
C46 C53 C54 C55 -178.6(3) . .
C53 C54 C55 C56 -0.3(5) . .
C54 C55 C56 C57 -0.5(5) . .
C55 C56 C57 C58 0.8(5) . .
C56 C57 C58 C53 -0.3(5) . .
C54 C53 C58 C57 -0.5(5) . .
C46 C53 C58 C57 178.9(3) . .
N4 C46 C59 C60 129.4(3) . .
C53 C46 C59 C60 8.8(4) . .
C47 C46 C59 C60 -110.1(3) . .
N4 C46 C59 C64 -53.0(3) . .
C53 C46 C59 C64 -173.5(3) . .
C47 C46 C59 C64 67.6(3) . .
C64 C59 C60 C61 0.7(5) . .
C46 C59 C60 C61 178.4(3) . .
C59 C60 C61 C62 -0.3(5) . .
C60 C61 C62 C63 0.0(5) . .
C61 C62 C63 C64 0.0(5) . .
C62 C63 C64 C59 0.4(5) . .
C60 C59 C64 C63 -0.8(4) . .
C46 C59 C64 C63 -178.6(3) . .
C104 O100 C101 C102 21.8(6) . .
C104 O100 C101 C112 -39.2(8) . .
O100 C101 C102 C103 1.8(6) . .
C112 C101 C102 C103 92.0(8) . .
C101 C102 C103 C104 -24.3(7) . .
C101 O100 C104 C113 23.6(10) . .
C101 O100 C104 C103 -36.9(6) . .
C102 C103 C104 C113 -63.4(8) . .
C102 C103 C104 O100 37.9(7) . .
O100 C101 C112 C113 39.6(12) . .
C102 C101 C112 C113 -66.1(11) . .
O100 C104 C113 C112 12(2) . .
C103 C104 C113 C112 107.2(19) . .
C101 C112 C113 C104 -31.1(18) . .
C204 O200 C201 C202 -14.5(8) . .
O200 C201 C202 C203 32.0(8) . .
C201 C202 C203 C204 -37.6(8) . .
C201 O200 C204 C203 -10.6(8) . .
C202 C203 C204 O200 30.6(9) . .
C214 O210 C211 C212 37(2) . .
O210 C211 C212 C213 -30(3) . .
C211 C212 C213 C214 17(3) . .
C212 C213 C214 O210 5(3) . .
C211 O210 C214 C213 -27(2) . .
C304 O300 C301 C302 -34.2(12) . .
O300 C301 C302 C303 30.7(12) . .
O300 C301 C302 C302 21.0(9) . 2_655
C301 C302 C303 C304 -27(2) . .
C302 C302 C303 C304 -7.4(15) 2_655 .
C301 C302 C303 C304 128(6) . 2_655
C302 C302 C303 C304 148(6) 2_655 2_655
C302 C303 C304 O300 4.8(17) . .
C304 C303 C304 O300 0.7(12) 2_655 .
C302 C303 C304 C303 4.1(9) . 2_655
C304 C303 C304 C303 0.000(2) 2_655 2_655
C301 O300 C304 C303 20.0(16) . .
C301 O300 C304 C303 21.0(10) . 2_655
O400 C401 C402 C403 28.2(19) . .
C401 C402 C403 C402 -7(2) . 2_775
