#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335542.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_4335542
loop_
_publ_author_name
'Antti Riisiö'
'Ari Väisänen'
'Reijo Sillanpää'
_publ_section_title
;
 Uranyl Complexes of Alkyl-Bridged Ditopic Diaminotetraphenol Ligands and
 Their Use as Uranyl Ion Extractors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8591
_journal_page_last               8600
_journal_paper_doi               10.1021/ic400663y
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C110 H160 N4 O12 U2, 6(C2 H3 N)'
_chemical_formula_sum            'C122 H178 N10 O12 U2'
_chemical_formula_weight         2452.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-08-08T09:35:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.8180(10)
_cell_angle_beta                 94.714(2)
_cell_angle_gamma                95.312(2)
_cell_formula_units_Z            1
_cell_length_a                   13.4360(3)
_cell_length_b                   15.2076(4)
_cell_length_c                   15.1051(5)
_cell_measurement_reflns_used    8400
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     3022.23(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25827
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.9906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                10132
_reflns_number_total             11852
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400663y_si_002_6.cif
_cod_data_source_block           ut7a-a63_6
_cod_original_cell_volume        3022.23(14)
_cod_database_code               4335542
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
U1 U 0.269701(11) 0.142911(10) -0.021361(12) 0.01799(5) Uani 1 1 d .
O1 O 0.1422(2) 0.16294(19) -0.0030(2) 0.0251(7) Uani 1 1 d .
O2 O 0.39801(19) 0.12576(18) -0.0396(2) 0.0215(6) Uani 1 1 d .
O3 O 0.2481(2) 0.18800(19) -0.1558(2) 0.0228(7) Uani 1 1 d .
O4 O 0.3201(2) 0.28983(18) 0.0310(2) 0.0206(6) Uani 1 1 d .
O5 O 0.7104(2) -0.10158(19) -0.1131(2) 0.0259(7) Uani 1 1 d .
O6 O 0.7794(2) 0.00526(19) 0.0727(2) 0.0268(7) Uani 1 1 d .
N1 N 0.9801(4) -0.1788(5) 0.5401(5) 0.089(2) Uani 1 1 d .
N2 N 1.0370(4) -0.2010(4) 0.1716(5) 0.0761(18) Uani 1 1 d .
N3 N 1.1116(4) -0.3988(4) -0.0594(4) 0.0687(17) Uani 1 1 d .
N8 N 0.2441(3) 0.3797(2) -0.0983(3) 0.0211(8) Uani 1 1 d D
H8 H 0.280(3) 0.337(2) -0.081(3) 0.025 Uiso 1 1 d D
N28 N 0.6637(3) 0.0959(2) -0.0474(3) 0.0212(8) Uani 1 1 d D
H28 H 0.716(2) 0.063(3) -0.037(3) 0.025 Uiso 1 1 d D
C1 C 0.2816(3) 0.2129(3) -0.2298(3) 0.0210(9) Uani 1 1 d .
C2 C 0.3362(3) 0.1582(3) -0.2881(3) 0.0211(9) Uani 1 1 d .
C3 C 0.3664(3) 0.1889(3) -0.3650(3) 0.0271(10) Uani 1 1 d .
H3 H 0.4043 0.1524 -0.4033 0.033 Uiso 1 1 calc R
C4 C 0.3441(3) 0.2700(3) -0.3884(3) 0.0273(10) Uani 1 1 d .
C5 C 0.2895(3) 0.3227(3) -0.3307(3) 0.0270(10) Uani 1 1 d .
H5 H 0.2724 0.3783 -0.3452 0.032 Uiso 1 1 calc R
C6 C 0.2596(3) 0.2955(3) -0.2527(3) 0.0228(9) Uani 1 1 d .
C7 C 0.1962(3) 0.3506(3) -0.1927(3) 0.0236(10) Uani 1 1 d .
H7A H 0.1825 0.4044 -0.2193 0.028 Uiso 1 1 calc R
H7B H 0.131 0.3152 -0.191 0.028 Uiso 1 1 calc R
C9 C 0.1642(3) 0.3858(3) -0.0325(3) 0.0214(9) Uani 1 1 d .
H9A H 0.124 0.4353 -0.0427 0.026 Uiso 1 1 calc R
H9B H 0.1185 0.3295 -0.0439 0.026 Uiso 1 1 calc R
C10 C 0.2092(3) 0.4017(3) 0.0637(3) 0.0214(9) Uani 1 1 d .
C11 C 0.1708(3) 0.4644(3) 0.1263(3) 0.0228(10) Uani 1 1 d .
H11 H 0.1206 0.4988 0.1062 0.027 Uiso 1 1 calc R
C12 C 0.2048(3) 0.4771(3) 0.2170(3) 0.0268(10) Uani 1 1 d .
C13 C 0.2829(3) 0.4284(3) 0.2423(3) 0.0252(10) Uani 1 1 d .
H13 H 0.3091 0.4376 0.3037 0.03 Uiso 1 1 calc R
C14 C 0.3237(3) 0.3670(3) 0.1811(3) 0.0226(10) Uani 1 1 d .
C15 C 0.2840(3) 0.3511(3) 0.0906(3) 0.0206(9) Uani 1 1 d .
C21 C 0.7157(3) -0.0662(3) -0.1876(3) 0.0219(9) Uani 1 1 d .
C22 C 0.7772(3) -0.0962(3) -0.2540(3) 0.0224(9) Uani 1 1 d .
C23 C 0.7808(3) -0.0543(3) -0.3288(3) 0.0250(10) Uani 1 1 d .
H23 H 0.8232 -0.0747 -0.3732 0.03 Uiso 1 1 calc R
C24 C 0.7252(3) 0.0167(3) -0.3427(3) 0.0245(10) Uani 1 1 d .
C25 C 0.6641(3) 0.0445(3) -0.2759(3) 0.0237(10) Uani 1 1 d .
H25 H 0.6246 0.0921 -0.2832 0.028 Uiso 1 1 calc R
C26 C 0.6589(3) 0.0055(3) -0.1997(3) 0.0215(9) Uani 1 1 d .
C28 C 0.5974(3) 0.0368(3) -0.1249(3) 0.0230(10) Uani 1 1 d .
H28A H 0.5644 -0.0156 -0.1031 0.028 Uiso 1 1 calc R
H28B H 0.5443 0.0709 -0.1477 0.028 Uiso 1 1 calc R
C29 C 0.6176(3) 0.1028(3) 0.0413(3) 0.0243(10) Uani 1 1 d .
H29A H 0.567 0.1462 0.0424 0.029 Uiso 1 1 calc R
H29B H 0.5828 0.0438 0.0467 0.029 Uiso 1 1 calc R
C30 C 0.6957(3) 0.1322(3) 0.1199(3) 0.0238(10) Uani 1 1 d .
C31 C 0.6912(3) 0.2098(3) 0.1809(3) 0.0262(10) Uani 1 1 d .
H31 H 0.6405 0.2474 0.1696 0.031 Uiso 1 1 calc R
C32 C 0.7584(3) 0.2342(3) 0.2577(3) 0.0251(10) Uani 1 1 d .
C33 C 0.8301(3) 0.1757(3) 0.2725(3) 0.0262(10) Uani 1 1 d .
H33 H 0.8756 0.1896 0.3255 0.031 Uiso 1 1 calc R
C34 C 0.8375(3) 0.0978(3) 0.2126(3) 0.0258(10) Uani 1 1 d .
C35 C 0.7713(3) 0.0764(3) 0.1341(3) 0.0242(10) Uani 1 1 d .
C36 C 0.3151(3) 0.4639(3) -0.0852(3) 0.0242(10) Uani 1 1 d .
H36A H 0.3346 0.4829 -0.02 0.029 Uiso 1 1 calc R
H36B H 0.2792 0.5116 -0.1071 0.029 Uiso 1 1 calc R
C37 C 0.4101(3) 0.4557(3) -0.1328(3) 0.0249(10) Uani 1 1 d .
H37A H 0.4488 0.5155 -0.1249 0.03 Uiso 1 1 calc R
H37B H 0.3909 0.4362 -0.198 0.03 Uiso 1 1 calc R
C38 C 0.4783(3) 0.3895(3) -0.0985(3) 0.0249(10) Uani 1 1 d .
H38A H 0.497 0.4081 -0.033 0.03 Uiso 1 1 calc R
H38B H 0.4406 0.3292 -0.1077 0.03 Uiso 1 1 calc R
C39 C 0.5732(3) 0.3850(3) -0.1465(4) 0.0303(11) Uani 1 1 d .
H39A H 0.6039 0.4467 -0.1467 0.036 Uiso 1 1 calc R
H39B H 0.5547 0.3566 -0.21 0.036 Uiso 1 1 calc R
C40 C 0.6517(3) 0.3329(3) -0.1042(4) 0.0316(11) Uani 1 1 d .
H40A H 0.7105 0.3328 -0.1396 0.038 Uiso 1 1 calc R
H40B H 0.6747 0.3641 -0.0425 0.038 Uiso 1 1 calc R
C41 C 0.6132(3) 0.2373(3) -0.0998(3) 0.0259(10) Uani 1 1 d .
H41A H 0.5815 0.2078 -0.1598 0.031 Uiso 1 1 calc R
H41B H 0.5616 0.2367 -0.0567 0.031 Uiso 1 1 calc R
C42 C 0.6987(3) 0.1859(3) -0.0702(3) 0.0246(10) Uani 1 1 d .
H42A H 0.7434 0.1774 -0.1191 0.03 Uiso 1 1 calc R
H42B H 0.7385 0.2222 -0.0168 0.03 Uiso 1 1 calc R
C43 C 0.3573(3) 0.0670(3) -0.2695(3) 0.0284(10) Uani 1 1 d .
H43A H 0.2961 0.0254 -0.2851 0.043 Uiso 1 1 calc R
H43B H 0.3796 0.0706 -0.2055 0.043 Uiso 1 1 calc R
H43C H 0.4101 0.0457 -0.3058 0.043 Uiso 1 1 calc R
C44 C 0.3752(4) 0.3016(3) -0.4750(4) 0.0375(12) Uani 1 1 d .
C45 C 0.2794(5) 0.3163(6) -0.5328(5) 0.076(2) Uani 1 1 d .
H45A H 0.2462 0.3643 -0.5003 0.113 Uiso 1 1 calc R
H45B H 0.2336 0.2609 -0.5448 0.113 Uiso 1 1 calc R
H45C H 0.2979 0.3329 -0.5899 0.113 Uiso 1 1 calc R
C46 C 0.4262(5) 0.2322(4) -0.5335(4) 0.0549(16) Uani 1 1 d .
H46A H 0.4378 0.2528 -0.5905 0.082 Uiso 1 1 calc R
H46B H 0.3831 0.1753 -0.5455 0.082 Uiso 1 1 calc R
H46C H 0.4906 0.2239 -0.5022 0.082 Uiso 1 1 calc R
C47 C 0.4440(6) 0.3868(4) -0.4512(5) 0.083(3) Uani 1 1 d .
H47A H 0.4115 0.4312 -0.4127 0.125 Uiso 1 1 calc R
H47B H 0.4592 0.4097 -0.5063 0.125 Uiso 1 1 calc R
H47C H 0.5065 0.3752 -0.4189 0.125 Uiso 1 1 calc R
C48 C 0.1584(4) 0.5389(3) 0.2890(3) 0.0343(12) Uani 1 1 d .
C49 C 0.2417(5) 0.5995(4) 0.3517(4) 0.0577(18) Uani 1 1 d .
H49A H 0.2861 0.5623 0.3807 0.087 Uiso 1 1 calc R
H49B H 0.2113 0.6379 0.3979 0.087 Uiso 1 1 calc R
H49C H 0.2806 0.6368 0.3166 0.087 Uiso 1 1 calc R
C50 C 0.1007(5) 0.4816(4) 0.3458(4) 0.0600(19) Uani 1 1 d .
H50A H 0.0447 0.4446 0.3079 0.09 Uiso 1 1 calc R
H50B H 0.0744 0.5203 0.3944 0.09 Uiso 1 1 calc R
H50C H 0.1456 0.4428 0.3715 0.09 Uiso 1 1 calc R
C51 C 0.0890(5) 0.5981(4) 0.2473(4) 0.0596(18) Uani 1 1 d .
H51A H 0.1262 0.6334 0.2092 0.089 Uiso 1 1 calc R
H51B H 0.0635 0.6385 0.2951 0.089 Uiso 1 1 calc R
H51C H 0.0326 0.5607 0.2106 0.089 Uiso 1 1 calc R
C52 C 0.4094(3) 0.3179(3) 0.2106(3) 0.0310(11) Uani 1 1 d .
H52A H 0.3855 0.2547 0.2086 0.046 Uiso 1 1 calc R
H52B H 0.4362 0.3442 0.2722 0.046 Uiso 1 1 calc R
H52C H 0.4625 0.3228 0.1702 0.046 Uiso 1 1 calc R
C53 C 0.8382(3) -0.1725(3) -0.2415(3) 0.0296(11) Uani 1 1 d .
H53A H 0.8825 -0.1813 -0.2898 0.044 Uiso 1 1 calc R
H53B H 0.793 -0.2273 -0.2434 0.044 Uiso 1 1 calc R
H53C H 0.8787 -0.1586 -0.1832 0.044 Uiso 1 1 calc R
C54 C 0.7306(4) 0.0634(3) -0.4251(3) 0.0305(11) Uani 1 1 d .
C55 C 0.7974(4) 0.0204(3) -0.4928(3) 0.0375(12) Uani 1 1 d .
H55A H 0.8648 0.0197 -0.4628 0.056 Uiso 1 1 calc R
H55B H 0.8017 0.0549 -0.5423 0.056 Uiso 1 1 calc R
H55C H 0.7687 -0.0411 -0.5166 0.056 Uiso 1 1 calc R
C56 C 0.6250(4) 0.0590(4) -0.4745(4) 0.0459(14) Uani 1 1 d .
H56A H 0.5974 -0.0037 -0.4928 0.069 Uiso 1 1 calc R
H56B H 0.6291 0.088 -0.5279 0.069 Uiso 1 1 calc R
H56C H 0.5812 0.0899 -0.4341 0.069 Uiso 1 1 calc R
C57 C 0.7734(5) 0.1618(3) -0.3934(4) 0.0490(15) Uani 1 1 d .
H57A H 0.7273 0.1922 -0.3551 0.073 Uiso 1 1 calc R
H57B H 0.7812 0.1917 -0.4458 0.073 Uiso 1 1 calc R
H57C H 0.8389 0.1641 -0.3589 0.073 Uiso 1 1 calc R
C58 C 0.7519(4) 0.3198(3) 0.3246(3) 0.0314(11) Uani 1 1 d .
C59 C 0.7378(6) 0.3987(4) 0.2750(5) 0.072(2) Uani 1 1 d .
H59A H 0.7938 0.4073 0.2384 0.108 Uiso 1 1 calc R
H59B H 0.7359 0.4531 0.3188 0.108 Uiso 1 1 calc R
H59C H 0.6745 0.3866 0.2359 0.108 Uiso 1 1 calc R
C60 C 0.6608(5) 0.3043(4) 0.3768(4) 0.0588(18) Uani 1 1 d .
H60A H 0.6001 0.2892 0.3346 0.088 Uiso 1 1 calc R
H60B H 0.6541 0.3588 0.4188 0.088 Uiso 1 1 calc R
H60C H 0.6699 0.255 0.4105 0.088 Uiso 1 1 calc R
C61 C 0.8442(4) 0.3434(4) 0.3932(4) 0.0571(18) Uani 1 1 d .
H61A H 0.8503 0.2949 0.4285 0.086 Uiso 1 1 calc R
H61B H 0.8371 0.399 0.4334 0.086 Uiso 1 1 calc R
H61C H 0.9044 0.3514 0.3616 0.086 Uiso 1 1 calc R
C62 C 0.9154(4) 0.0360(3) 0.2324(4) 0.0415(13) Uani 1 1 d .
H62A H 0.8841 -0.026 0.2209 0.062 Uiso 1 1 calc R
H62B H 0.9428 0.0516 0.2956 0.062 Uiso 1 1 calc R
H62C H 0.9697 0.0424 0.1935 0.062 Uiso 1 1 calc R
C63 C 0.9599(4) -0.1654(5) 0.4695(5) 0.0588(17) Uani 1 1 d .
C64 C 0.9348(5) -0.1466(5) 0.3817(5) 0.069(2) Uani 1 1 d .
H64A H 0.9561 -0.0836 0.3798 0.103 Uiso 1 1 calc R
H64B H 0.862 -0.1586 0.3664 0.103 Uiso 1 1 calc R
H64C H 0.969 -0.1847 0.3382 0.103 Uiso 1 1 calc R
C65 C 1.0513(4) -0.1467(5) 0.1287(5) 0.0506(16) Uani 1 1 d .
C66 C 1.0690(4) -0.0769(4) 0.0726(5) 0.0556(17) Uani 1 1 d .
H66A H 1.0951 -0.1027 0.0169 0.083 Uiso 1 1 calc R
H66B H 1.1179 -0.0288 0.1056 0.083 Uiso 1 1 calc R
H66C H 1.0057 -0.0526 0.058 0.083 Uiso 1 1 calc R
C67 C 1.0680(4) -0.3466(3) -0.0867(4) 0.0397(13) Uani 1 1 d .
C68 C 1.0125(4) -0.2802(3) -0.1223(4) 0.0389(13) Uani 1 1 d .
H68A H 0.965 -0.3096 -0.1732 0.058 Uiso 1 1 calc R
H68B H 1.0594 -0.2359 -0.1426 0.058 Uiso 1 1 calc R
H68C H 0.9757 -0.2502 -0.0751 0.058 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 U1 O1 178.61(13) . .
O2 U1 O5 90.77(12) . 2_655
O1 U1 O5 89.72(13) . 2_655
O2 U1 O3 90.10(12) . .
O1 U1 O3 89.38(12) . .
O5 U1 O3 178.52(10) 2_655 .
O2 U1 O4 89.22(11) . .
O1 U1 O4 89.45(11) . .
O5 U1 O4 94.33(11) 2_655 .
O3 U1 O4 84.49(11) . .
O2 U1 O6 90.35(11) . 2_655
O1 U1 O6 90.99(11) . 2_655
O5 U1 O6 85.06(11) 2_655 2_655
O3 U1 O6 96.13(11) . 2_655
O4 U1 O6 179.25(12) . 2_655
C1 O3 U1 152.9(3) . .
C15 O4 U1 132.5(2) . .
C21 O5 U1 168.3(3) . 2_655
C35 O6 U1 146.9(3) . 2_655
C7 N8 C36 114.4(4) . .
C7 N8 C9 110.4(3) . .
C36 N8 C9 111.8(3) . .
C7 N8 H8 110(3) . .
C36 N8 H8 106(3) . .
C9 N8 H8 103(3) . .
C42 N28 C29 112.7(3) . .
C42 N28 C28 112.4(3) . .
C29 N28 C28 113.2(3) . .
C42 N28 H28 112(3) . .
C29 N28 H28 102(3) . .
C28 N28 H28 104(3) . .
O3 C1 C6 119.1(4) . .
O3 C1 C2 122.6(4) . .
C6 C1 C2 118.3(4) . .
C3 C2 C1 118.8(4) . .
C3 C2 C43 120.6(4) . .
C1 C2 C43 120.6(4) . .
C4 C3 C2 123.2(4) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 117.3(4) . .
C3 C4 C44 122.6(4) . .
C5 C4 C44 120.1(4) . .
C6 C5 C4 121.4(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 121.1(4) . .
C5 C6 C7 121.2(4) . .
C1 C6 C7 117.6(4) . .
N8 C7 C6 113.6(3) . .
N8 C7 H7A 108.8 . .
C6 C7 H7A 108.8 . .
N8 C7 H7B 108.8 . .
C6 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C10 C9 N8 112.1(3) . .
C10 C9 H9A 109.2 . .
N8 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
N8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C15 C10 C11 120.8(4) . .
C15 C10 C9 120.1(4) . .
C11 C10 C9 119.0(4) . .
C12 C11 C10 121.3(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 117.1(4) . .
C11 C12 C48 122.9(4) . .
C13 C12 C48 120.0(4) . .
C14 C13 C12 122.8(4) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C13 C14 C15 119.2(4) . .
C13 C14 C52 121.0(4) . .
C15 C14 C52 119.8(4) . .
O4 C15 C10 121.2(4) . .
O4 C15 C14 120.1(4) . .
C10 C15 C14 118.7(4) . .
O5 C21 C22 122.3(4) . .
O5 C21 C26 118.8(4) . .
C22 C21 C26 118.9(4) . .
C23 C22 C21 118.9(4) . .
C23 C22 C53 122.0(4) . .
C21 C22 C53 119.2(4) . .
C22 C23 C24 123.6(4) . .
C22 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C25 C24 C23 116.3(4) . .
C25 C24 C54 120.6(4) . .
C23 C24 C54 123.2(4) . .
C26 C25 C24 122.3(4) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C21 120.1(4) . .
C25 C26 C28 123.5(4) . .
C21 C26 C28 116.4(4) . .
C26 C28 N28 110.5(3) . .
C26 C28 H28A 109.6 . .
N28 C28 H28A 109.6 . .
C26 C28 H28B 109.6 . .
N28 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C30 C29 N28 111.6(3) . .
C30 C29 H29A 109.3 . .
N28 C29 H29A 109.3 . .
C30 C29 H29B 109.3 . .
N28 C29 H29B 109.3 . .
H29A C29 H29B 108 . .
C31 C30 C35 119.9(4) . .
C31 C30 C29 121.6(4) . .
C35 C30 C29 118.4(4) . .
C30 C31 C32 122.2(4) . .
C30 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C31 C32 C33 116.8(4) . .
C31 C32 C58 121.5(4) . .
C33 C32 C58 121.7(4) . .
C34 C33 C32 122.6(4) . .
C34 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
C33 C34 C35 119.5(4) . .
C33 C34 C62 120.5(4) . .
C35 C34 C62 120.0(4) . .
O6 C35 C34 121.4(4) . .
O6 C35 C30 119.8(4) . .
C34 C35 C30 118.8(4) . .
N8 C36 C37 114.8(3) . .
N8 C36 H36A 108.6 . .
C37 C36 H36A 108.6 . .
N8 C36 H36B 108.6 . .
C37 C36 H36B 108.6 . .
H36A C36 H36B 107.5 . .
C36 C37 C38 113.9(4) . .
C36 C37 H37A 108.8 . .
C38 C37 H37A 108.8 . .
C36 C37 H37B 108.8 . .
C38 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C39 C38 C37 112.1(4) . .
C39 C38 H38A 109.2 . .
C37 C38 H38A 109.2 . .
C39 C38 H38B 109.2 . .
C37 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C38 C39 C40 114.1(4) . .
C38 C39 H39A 108.7 . .
C40 C39 H39A 108.7 . .
C38 C39 H39B 108.7 . .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C41 C40 C39 113.6(4) . .
C41 C40 H40A 108.9 . .
C39 C40 H40A 108.9 . .
C41 C40 H40B 108.9 . .
C39 C40 H40B 108.9 . .
H40A C40 H40B 107.7 . .
C40 C41 C42 110.6(3) . .
C40 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
N28 C42 C41 113.6(3) . .
N28 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
N28 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C2 C43 H43A 109.5 . .
C2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C47 C44 C46 109.5(5) . .
C47 C44 C4 109.5(5) . .
C46 C44 C4 112.8(4) . .
C47 C44 C45 110.6(6) . .
C46 C44 C45 105.8(5) . .
C4 C44 C45 108.7(4) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C50 C48 C51 110.0(5) . .
C50 C48 C12 108.7(4) . .
C51 C48 C12 111.8(4) . .
C50 C48 C49 107.8(5) . .
C51 C48 C49 108.3(5) . .
C12 C48 C49 110.1(4) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C14 C52 H52A 109.5 . .
C14 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C14 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C22 C53 H53A 109.5 . .
C22 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C22 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C24 112.7(4) . .
C55 C54 C56 107.3(4) . .
C24 C54 C56 109.9(4) . .
C55 C54 C57 108.5(4) . .
C24 C54 C57 108.6(4) . .
C56 C54 C57 109.9(4) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C61 C58 C59 109.3(5) . .
C61 C58 C60 107.4(5) . .
C59 C58 C60 108.6(5) . .
C61 C58 C32 112.6(4) . .
C59 C58 C32 110.7(4) . .
C60 C58 C32 108.1(4) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C61 H61A 109.5 . .
C58 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C58 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C34 C62 H62A 109.5 . .
C34 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C34 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N1 C63 C64 178.7(9) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N2 C65 C66 179.5(8) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N3 C67 C68 179.6(7) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 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 1.804(3) .
U1 O1 1.804(3) .
U1 O5 2.220(3) 2_655
U1 O3 2.246(3) .
U1 O4 2.273(3) .
U1 O6 2.284(3) 2_655
O3 C1 1.333(5) .
O4 C15 1.346(5) .
O5 C21 1.323(5) .
O5 U1 2.220(3) 2_655
O6 C35 1.331(5) .
O6 U1 2.284(3) 2_655
N1 C63 1.131(9) .
N2 C65 1.137(8) .
N3 C67 1.135(7) .
N8 C7 1.499(6) .
N8 C36 1.502(5) .
N8 C9 1.521(5) .
N8 H8 0.905(19) .
N28 C42 1.506(5) .
N28 C29 1.516(5) .
N28 C28 1.526(5) .
N28 H28 0.913(19) .
C1 C6 1.404(6) .
C1 C2 1.414(6) .
C2 C3 1.393(6) .
C2 C43 1.504(6) .
C3 C4 1.387(6) .
C3 H3 0.95 .
C4 C5 1.392(6) .
C4 C44 1.536(7) .
C5 C6 1.385(6) .
C5 H5 0.95 .
C6 C7 1.508(6) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C9 C10 1.501(6) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C15 1.393(6) .
C10 C11 1.400(6) .
C11 C12 1.387(7) .
C11 H11 0.95 .
C12 C13 1.399(6) .
C12 C48 1.536(6) .
C13 C14 1.393(6) .
C13 H13 0.95 .
C14 C15 1.402(6) .
C14 C52 1.503(6) .
C21 C22 1.401(6) .
C21 C26 1.414(6) .
C22 C23 1.381(6) .
C22 C53 1.507(6) .
C23 C24 1.400(6) .
C23 H23 0.95 .
C24 C25 1.393(6) .
C24 C54 1.528(6) .
C25 C26 1.377(6) .
C25 H25 0.95 .
C26 C28 1.498(6) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 C30 1.502(6) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 C31 1.391(6) .
C30 C35 1.407(6) .
C31 C32 1.391(6) .
C31 H31 0.95 .
C32 C33 1.398(6) .
C32 C58 1.534(6) .
C33 C34 1.393(6) .
C33 H33 0.95 .
C34 C35 1.399(6) .
C34 C62 1.511(6) .
C36 C37 1.520(6) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 C38 1.541(6) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 C39 1.521(6) .
C38 H38A 0.99 .
C38 H38B 0.99 .
C39 C40 1.532(6) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 C41 1.510(6) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C41 C42 1.522(6) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
C44 C47 1.498(8) .
C44 C46 1.521(7) .
C44 C45 1.548(8) .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
C46 H46A 0.98 .
C46 H46B 0.98 .
C46 H46C 0.98 .
C47 H47A 0.98 .
C47 H47B 0.98 .
C47 H47C 0.98 .
C48 C50 1.520(7) .
C48 C51 1.521(8) .
C48 C49 1.538(8) .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
C50 H50A 0.98 .
C50 H50B 0.98 .
C50 H50C 0.98 .
C51 H51A 0.98 .
C51 H51B 0.98 .
C51 H51C 0.98 .
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
C53 H53A 0.98 .
C53 H53B 0.98 .
C53 H53C 0.98 .
C54 C55 1.528(6) .
C54 C56 1.538(7) .
C54 C57 1.541(7) .
C55 H55A 0.98 .
C55 H55B 0.98 .
C55 H55C 0.98 .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
C57 H57A 0.98 .
C57 H57B 0.98 .
C57 H57C 0.98 .
C58 C61 1.527(8) .
C58 C59 1.528(8) .
C58 C60 1.529(7) .
C59 H59A 0.98 .
C59 H59B 0.98 .
C59 H59C 0.98 .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C61 H61A 0.98 .
C61 H61B 0.98 .
C61 H61C 0.98 .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
C63 C64 1.419(10) .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
C65 C66 1.471(9) .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
C67 C68 1.452(7) .
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N8 H8 O3 0.905(19) 2.35(4) 2.918(4) 121(3)
N8 H8 O4 0.905(19) 1.99(3) 2.734(5) 138(4)
N28 H28 O5 0.913(19) 2.58(4) 3.152(4) 121(3)
N28 H28 O6 0.913(19) 2.15(3) 2.882(5) 137(4)
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
O2 U1 O3 C1 -10.1(6) .
O1 U1 O3 C1 168.6(6) .
O5 U1 O3 C1 116(4) 2_655
O4 U1 O3 C1 79.1(6) .
O6 U1 O3 C1 -100.5(6) 2_655
O2 U1 O4 C15 -151.5(4) .
O1 U1 O4 C15 28.9(4) .
O5 U1 O4 C15 -60.8(4) 2_655
O3 U1 O4 C15 118.3(4) .
O6 U1 O4 C15 -96(8) 2_655
U1 O3 C1 C6 -124.4(5) .
U1 O3 C1 C2 57.6(8) .
O3 C1 C2 C3 178.7(4) .
C6 C1 C2 C3 0.6(6) .
O3 C1 C2 C43 1.2(6) .
C6 C1 C2 C43 -176.9(4) .
C1 C2 C3 C4 -1.3(7) .
C43 C2 C3 C4 176.2(4) .
C2 C3 C4 C5 0.7(7) .
C2 C3 C4 C44 -178.1(4) .
C3 C4 C5 C6 0.6(7) .
C44 C4 C5 C6 179.4(4) .
C4 C5 C6 C1 -1.3(7) .
C4 C5 C6 C7 -177.0(4) .
O3 C1 C6 C5 -177.5(4) .
C2 C1 C6 C5 0.7(6) .
O3 C1 C6 C7 -1.7(6) .
C2 C1 C6 C7 176.5(4) .
C36 N8 C7 C6 84.8(4) .
C9 N8 C7 C6 -148.1(3) .
C5 C6 C7 N8 -121.4(4) .
C1 C6 C7 N8 62.8(5) .
C7 N8 C9 C10 171.8(3) .
C36 N8 C9 C10 -59.7(4) .
N8 C9 C10 C15 -46.7(5) .
N8 C9 C10 C11 136.8(4) .
C15 C10 C11 C12 -1.0(6) .
C9 C10 C11 C12 175.5(4) .
C10 C11 C12 C13 3.5(6) .
C10 C11 C12 C48 -174.4(4) .
C11 C12 C13 C14 -2.3(6) .
C48 C12 C13 C14 175.8(4) .
C12 C13 C14 C15 -1.6(6) .
C12 C13 C14 C52 178.3(4) .
U1 O4 C15 C10 -87.3(5) .
U1 O4 C15 C14 94.8(4) .
C11 C10 C15 O4 179.0(4) .
C9 C10 C15 O4 2.6(6) .
C11 C10 C15 C14 -3.0(6) .
C9 C10 C15 C14 -179.4(4) .
C13 C14 C15 O4 -177.8(4) .
C52 C14 C15 O4 2.3(6) .
C13 C14 C15 C10 4.2(6) .
C52 C14 C15 C10 -175.7(4) .
U1 O5 C21 C22 80.7(14) 2_655
U1 O5 C21 C26 -97.9(13) 2_655
O5 C21 C22 C23 -178.2(4) .
C26 C21 C22 C23 0.4(6) .
O5 C21 C22 C53 1.2(6) .
C26 C21 C22 C53 179.8(4) .
C21 C22 C23 C24 -0.6(7) .
C53 C22 C23 C24 179.9(4) .
C22 C23 C24 C25 0.1(6) .
C22 C23 C24 C54 179.2(4) .
C23 C24 C25 C26 0.7(6) .
C54 C24 C25 C26 -178.5(4) .
C24 C25 C26 C21 -0.9(7) .
C24 C25 C26 C28 177.2(4) .
O5 C21 C26 C25 179.0(4) .
C22 C21 C26 C25 0.3(6) .
O5 C21 C26 C28 0.8(6) .
C22 C21 C26 C28 -177.9(4) .
C25 C26 C28 N28 -99.5(5) .
C21 C26 C28 N28 78.6(4) .
C42 N28 C28 C26 71.4(4) .
C29 N28 C28 C26 -159.5(3) .
C42 N28 C29 C30 -71.3(4) .
C28 N28 C29 C30 159.7(3) .
N28 C29 C30 C31 120.8(4) .
N28 C29 C30 C35 -63.0(5) .
C35 C30 C31 C32 -1.3(7) .
C29 C30 C31 C32 174.9(4) .
C30 C31 C32 C33 -1.5(6) .
C30 C31 C32 C58 -179.6(4) .
C31 C32 C33 C34 2.1(6) .
C58 C32 C33 C34 -179.8(4) .
C32 C33 C34 C35 0.2(7) .
C32 C33 C34 C62 -179.0(4) .
U1 O6 C35 C34 92.8(6) 2_655
U1 O6 C35 C30 -88.0(6) 2_655
C33 C34 C35 O6 176.2(4) .
C62 C34 C35 O6 -4.6(7) .
C33 C34 C35 C30 -3.0(6) .
C62 C34 C35 C30 176.2(4) .
C31 C30 C35 O6 -175.6(4) .
C29 C30 C35 O6 8.1(6) .
C31 C30 C35 C34 3.6(6) .
C29 C30 C35 C34 -172.8(4) .
C7 N8 C36 C37 -67.1(5) .
C9 N8 C36 C37 166.6(4) .
N8 C36 C37 C38 -63.6(5) .
C36 C37 C38 C39 -178.8(4) .
C37 C38 C39 C40 170.0(4) .
C38 C39 C40 C41 58.2(6) .
C39 C40 C41 C42 171.6(4) .
C29 N28 C42 C41 -73.4(5) .
C28 N28 C42 C41 56.0(4) .
C40 C41 C42 N28 169.1(4) .
C3 C4 C44 C47 -118.5(6) .
C5 C4 C44 C47 62.8(6) .
C3 C4 C44 C46 3.7(7) .
C5 C4 C44 C46 -175.0(5) .
C3 C4 C44 C45 120.6(5) .
C5 C4 C44 C45 -58.1(6) .
C11 C12 C48 C50 109.1(5) .
C13 C12 C48 C50 -68.8(6) .
C11 C12 C48 C51 -12.5(7) .
C13 C12 C48 C51 169.6(5) .
C11 C12 C48 C49 -133.0(5) .
C13 C12 C48 C49 49.1(6) .
C25 C24 C54 C55 -177.2(4) .
C23 C24 C54 C55 3.8(6) .
C25 C24 C54 C56 -57.6(6) .
C23 C24 C54 C56 123.3(5) .
C25 C24 C54 C57 62.6(5) .
C23 C24 C54 C57 -116.5(5) .
C31 C32 C58 C61 -168.5(5) .
C33 C32 C58 C61 13.5(6) .
C31 C32 C58 C59 -45.9(6) .
C33 C32 C58 C59 136.1(5) .
C31 C32 C58 C60 73.0(6) .
C33 C32 C58 C60 -105.1(5) .
