#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050049.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_7050049
loop_
_publ_author_name
'Bernardo Masci'
'Pierre Thuéry'
_publ_section_title
;
 Synthesis of homooxacalixarenes with 5 and 10 phenol units and crystal
 structure of their complexes with uranyl ions
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              493
_journal_paper_doi               10.1039/b413827a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C141.5 H183.5 N7.5 O14 U'
_chemical_formula_weight         2451.49
_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   geom
_atom_sites_solution_primary     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.325(6)
_cell_angle_beta                 96.207(5)
_cell_angle_gamma                108.071(6)
_cell_formula_units_Z            2
_cell_length_a                   16.0169(17)
_cell_length_b                   16.2046(10)
_cell_length_c                   27.024(3)
_cell_measurement_reflns_used    39820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.74
_cell_volume                     6551.9(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39820
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2578
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         21721
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0867
_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)+(0.1017P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                11742
_reflns_number_total             21721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413827a.txt
_cod_data_source_block           18
_cod_original_cell_volume        6552.0(11)
_cod_original_formula_sum        'C141.50 H183.50 N7.50 O14 U'
_cod_database_code               7050049
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
U U 0.81384(3) 0.02282(2) 0.241918(17) 0.03851(13) Uani 1 1 d . . .
O1 O 0.7658(4) 0.1088(4) 0.2371(3) 0.0409(17) Uani 1 1 d . . .
O2 O 0.8613(5) -0.0626(4) 0.2475(3) 0.0467(18) Uani 1 1 d . . .
O1A O 0.9151(5) 0.0856(4) 0.1946(3) 0.0472(18) Uani 1 1 d . . .
O2A O 0.9049(4) 0.1038(4) 0.3116(3) 0.0457(18) Uani 1 1 d . . .
O3A O 0.6164(5) 0.0672(4) 0.3186(3) 0.0481(18) Uani 1 1 d . . .
H3A H 0.6656 0.0514 0.3085 0.058 Uiso 1 1 d R . .
O4A O 0.4710(5) -0.0028(4) 0.2456(3) 0.0465(18) Uani 1 1 d . . .
H4A H 0.5153 0.0000 0.2703 0.056 Uiso 1 1 d R . .
O5A O 0.5760(5) -0.0002(4) 0.1475(3) 0.053(2) Uani 1 1 d . . .
H5A H 0.6186 -0.0127 0.1516 0.063 Uiso 1 1 d R . .
O6A O 0.7671(5) 0.1251(5) 0.1058(3) 0.054(2) Uani 1 1 d . . .
C1A C 0.9227(7) 0.1883(6) 0.1359(4) 0.045(3) Uani 1 1 d . . .
C2A C 0.9512(7) 0.1692(6) 0.1835(4) 0.045(3) Uani 1 1 d . . .
C3A C 1.0177(7) 0.2329(7) 0.2175(5) 0.050(3) Uani 1 1 d . . .
C4A C 1.0526(7) 0.3159(7) 0.2021(5) 0.057(3) Uani 1 1 d . . .
H4C H 1.0958 0.3599 0.2247 0.069 Uiso 1 1 calc R . .
C5A C 1.0265(8) 0.3360(7) 0.1554(5) 0.051(3) Uani 1 1 d . . .
C6A C 0.9615(7) 0.2709(7) 0.1225(5) 0.054(3) Uani 1 1 d . . .
H6A H 0.9433 0.2821 0.0909 0.065 Uiso 1 1 calc R . .
C7A C 1.0711(8) 0.4280(7) 0.1419(5) 0.061(3) Uani 1 1 d . . .
C8A C 1.0490(10) 0.4969(9) 0.1760(6) 0.083(4) Uani 1 1 d U . .
H8A1 H 1.0727 0.4977 0.2103 0.125 Uiso 1 1 calc R . .
H8A2 H 0.9857 0.4829 0.1729 0.125 Uiso 1 1 calc R . .
H8A3 H 1.0746 0.5536 0.1664 0.125 Uiso 1 1 calc R . .
C9A C 1.0393(10) 0.4332(9) 0.0870(6) 0.089(5) Uani 1 1 d U . .
H9A1 H 0.9769 0.4258 0.0828 0.134 Uiso 1 1 calc R . .
H9A2 H 1.0494 0.3876 0.0651 0.134 Uiso 1 1 calc R . .
H9A3 H 1.0715 0.4894 0.0789 0.134 Uiso 1 1 calc R . .
C10A C 1.1713(9) 0.4456(9) 0.1460(6) 0.080(4) Uani 1 1 d U . .
H10A H 1.1974 0.4951 0.1297 0.119 Uiso 1 1 calc R . .
H10B H 1.1822 0.3948 0.1300 0.119 Uiso 1 1 calc R . .
H10C H 1.1971 0.4579 0.1809 0.119 Uiso 1 1 calc R . .
C11A C 1.0441(7) 0.2207(7) 0.2701(4) 0.051(3) Uani 1 1 d . . .
H11A H 1.1065 0.2541 0.2808 0.061 Uiso 1 1 calc R . .
H11B H 1.0370 0.1592 0.2708 0.061 Uiso 1 1 calc R . .
C12A C 0.9902(6) 0.2495(6) 0.3069(4) 0.043(3) Uani 1 1 d . . .
C13A C 0.9238(7) 0.1920(6) 0.3242(4) 0.044(3) Uani 1 1 d . . .
C14A C 0.8701(7) 0.2227(6) 0.3565(4) 0.042(2) Uani 1 1 d . . .
C15A C 0.8934(7) 0.3142(6) 0.3692(4) 0.045(3) Uani 1 1 d . . .
H15A H 0.8597 0.3350 0.3902 0.054 Uiso 1 1 calc R . .
C16A C 0.9629(7) 0.3770(7) 0.3532(4) 0.048(3) Uani 1 1 d . . .
C17A C 1.0116(7) 0.3407(7) 0.3231(4) 0.049(3) Uani 1 1 d . . .
H17A H 1.0612 0.3786 0.3131 0.059 Uiso 1 1 calc R . .
C18A C 0.9862(8) 0.4732(7) 0.3728(5) 0.055(3) Uani 1 1 d . . .
C19A C 0.9008(9) 0.5019(7) 0.3688(5) 0.069(4) Uani 1 1 d . . .
H19A H 0.8632 0.4751 0.3919 0.103 Uiso 1 1 calc R . .
H19B H 0.8691 0.4836 0.3351 0.103 Uiso 1 1 calc R . .
H19C H 0.9178 0.5647 0.3769 0.103 Uiso 1 1 calc R . .
C20A C 1.0264(10) 0.4914(9) 0.4268(6) 0.080(4) Uani 1 1 d U . .
H20A H 0.9844 0.4584 0.4460 0.120 Uiso 1 1 calc R . .
H20B H 1.0417 0.5530 0.4389 0.120 Uiso 1 1 calc R . .
H20C H 1.0789 0.4745 0.4302 0.120 Uiso 1 1 calc R . .
C21A C 1.0468(9) 0.5294(8) 0.3417(6) 0.078(4) Uani 1 1 d U . .
H21A H 1.0522 0.5899 0.3513 0.118 Uiso 1 1 calc R . .
H21B H 1.0224 0.5115 0.3067 0.118 Uiso 1 1 calc R . .
H21C H 1.1043 0.5226 0.3473 0.118 Uiso 1 1 calc R . .
C22A C 0.7985(6) 0.1590(7) 0.3778(4) 0.044(3) Uani 1 1 d . . .
H22A H 0.8246 0.1501 0.4100 0.053 Uiso 1 1 calc R . .
H22B H 0.7803 0.1032 0.3556 0.053 Uiso 1 1 calc R . .
C23A C 0.7155(6) 0.1816(6) 0.3857(4) 0.041(2) Uani 1 1 d . . .
C24A C 0.6345(7) 0.1373(7) 0.3582(4) 0.047(3) Uani 1 1 d . . .
C25A C 0.5588(7) 0.1605(7) 0.3664(4) 0.047(3) Uani 1 1 d . . .
C26A C 0.5673(7) 0.2298(7) 0.4044(4) 0.050(3) Uani 1 1 d . . .
H26A H 0.5177 0.2458 0.4098 0.060 Uiso 1 1 calc R . .
C27A C 0.6502(7) 0.2761(6) 0.4349(4) 0.041(2) Uani 1 1 d . . .
C28A C 0.7201(7) 0.2493(7) 0.4244(4) 0.045(3) Uani 1 1 d . . .
H28A H 0.7749 0.2779 0.4443 0.054 Uiso 1 1 calc R . .
C29A C 0.6578(7) 0.3553(7) 0.4726(5) 0.051(3) Uani 1 1 d . . .
C30A C 0.7494(8) 0.3919(8) 0.5043(5) 0.069(4) Uani 1 1 d . . .
H30A H 0.7620 0.3464 0.5206 0.104 Uiso 1 1 calc R . .
H30B H 0.7508 0.4394 0.5294 0.104 Uiso 1 1 calc R . .
H30C H 0.7933 0.4129 0.4831 0.104 Uiso 1 1 calc R . .
C31A C 0.6406(9) 0.4273(7) 0.4468(5) 0.070(4) Uani 1 1 d . . .
H31A H 0.6832 0.4450 0.4244 0.106 Uiso 1 1 calc R . .
H31B H 0.6459 0.4766 0.4716 0.106 Uiso 1 1 calc R . .
H31C H 0.5818 0.4062 0.4280 0.106 Uiso 1 1 calc R . .
C32A C 0.5896(8) 0.3265(9) 0.5099(5) 0.073(4) Uani 1 1 d . . .
H32A H 0.5303 0.3125 0.4924 0.109 Uiso 1 1 calc R . .
H32B H 0.6004 0.3736 0.5372 0.109 Uiso 1 1 calc R . .
H32C H 0.5962 0.2758 0.5230 0.109 Uiso 1 1 calc R . .
C33A C 0.4663(6) 0.1078(6) 0.3373(4) 0.045(3) Uani 1 1 d . . .
H33A H 0.4586 0.0457 0.3354 0.053 Uiso 1 1 calc R . .
H33B H 0.4219 0.1195 0.3561 0.053 Uiso 1 1 calc R . .
C34A C 0.4494(7) 0.1279(6) 0.2841(5) 0.048(3) Uani 1 1 d . . .
C35A C 0.4502(7) 0.0741(6) 0.2415(4) 0.043(2) Uani 1 1 d . . .
C36A C 0.4232(7) 0.0878(7) 0.1934(4) 0.044(3) Uani 1 1 d . . .
C37A C 0.3992(7) 0.1622(7) 0.1884(5) 0.050(3) Uani 1 1 d . . .
H37A H 0.3830 0.1729 0.1563 0.060 Uiso 1 1 calc R . .
C38A C 0.3984(7) 0.2216(7) 0.2300(5) 0.048(3) Uani 1 1 d . . .
C39A C 0.4258(7) 0.2021(6) 0.2780(4) 0.045(3) Uani 1 1 d . . .
H39A H 0.4279 0.2407 0.3066 0.054 Uiso 1 1 calc R . .
C40A C 0.3673(7) 0.3008(7) 0.2252(5) 0.052(3) Uani 1 1 d . . .
C41A C 0.4325(9) 0.3841(8) 0.2582(6) 0.078(4) Uani 1 1 d . . .
H41A H 0.4110 0.4327 0.2550 0.117 Uiso 1 1 calc R . .
H41B H 0.4898 0.3968 0.2476 0.117 Uiso 1 1 calc R . .
H41C H 0.4374 0.3749 0.2928 0.117 Uiso 1 1 calc R . .
C42A C 0.3592(8) 0.3204(8) 0.1715(5) 0.062(3) Uani 1 1 d . . .
H42A H 0.3141 0.2721 0.1504 0.093 Uiso 1 1 calc R . .
H42B H 0.4150 0.3288 0.1594 0.093 Uiso 1 1 calc R . .
H42C H 0.3433 0.3728 0.1707 0.093 Uiso 1 1 calc R . .
C43A C 0.2787(8) 0.2807(8) 0.2413(6) 0.075(4) Uani 1 1 d . . .
H43A H 0.2535 0.3253 0.2340 0.112 Uiso 1 1 calc R . .
H43B H 0.2845 0.2789 0.2769 0.112 Uiso 1 1 calc R . .
H43C H 0.2406 0.2247 0.2236 0.112 Uiso 1 1 calc R . .
C44A C 0.4163(7) 0.0257(6) 0.1471(4) 0.044(3) Uani 1 1 d . . .
H44A H 0.3554 0.0061 0.1302 0.052 Uiso 1 1 calc R . .
H44B H 0.4288 -0.0255 0.1571 0.052 Uiso 1 1 calc R . .
C45A C 0.4762(7) 0.0607(6) 0.1098(4) 0.042(2) Uani 1 1 d . . .
C46A C 0.5577(7) 0.0461(6) 0.1113(4) 0.049(3) Uani 1 1 d . . .
C47A C 0.6139(7) 0.0744(7) 0.0755(5) 0.049(3) Uani 1 1 d . . .
C48A C 0.5885(8) 0.1245(7) 0.0419(4) 0.055(3) Uani 1 1 d . . .
H48A H 0.6252 0.1456 0.0185 0.066 Uiso 1 1 calc R . .
C49A C 0.5102(8) 0.1440(7) 0.0422(5) 0.053(3) Uani 1 1 d . . .
C50A C 0.4541(7) 0.1094(6) 0.0752(4) 0.043(3) Uani 1 1 d . . .
H50A H 0.3998 0.1192 0.0741 0.052 Uiso 1 1 calc R . .
C51A C 0.4913(8) 0.2069(7) 0.0075(5) 0.054(3) Uani 1 1 d . . .
C52A C 0.4090(11) 0.2288(11) 0.0129(7) 0.109(6) Uani 1 1 d U . .
H52A H 0.4050 0.2721 -0.0080 0.163 Uiso 1 1 calc R . .
H52B H 0.4105 0.2517 0.0474 0.163 Uiso 1 1 calc R . .
H52C H 0.3583 0.1768 0.0028 0.163 Uiso 1 1 calc R . .
C53A C 0.5697(11) 0.3001(9) 0.0214(7) 0.098(5) Uani 1 1 d U . .
H53A H 0.5605 0.3385 -0.0017 0.146 Uiso 1 1 calc R . .
H53B H 0.6259 0.2915 0.0191 0.146 Uiso 1 1 calc R . .
H53C H 0.5694 0.3260 0.0551 0.146 Uiso 1 1 calc R . .
C54A C 0.4900(10) 0.1748(9) -0.0468(6) 0.087(4) Uani 1 1 d U . .
H54A H 0.4450 0.1184 -0.0566 0.130 Uiso 1 1 calc R . .
H54B H 0.5469 0.1696 -0.0515 0.130 Uiso 1 1 calc R . .
H54C H 0.4774 0.2156 -0.0672 0.130 Uiso 1 1 calc R . .
C55A C 0.6973(7) 0.0557(7) 0.0745(5) 0.054(3) Uani 1 1 d . . .
H55A H 0.6924 0.0004 0.0866 0.064 Uiso 1 1 calc R . .
H55B H 0.7102 0.0508 0.0402 0.064 Uiso 1 1 calc R . .
C56A C 0.8521(7) 0.1186(7) 0.1002(5) 0.050(3) Uani 1 1 d . . .
H56A H 0.8629 0.1245 0.0659 0.059 Uiso 1 1 calc R . .
H56B H 0.8537 0.0613 0.1066 0.059 Uiso 1 1 calc R . .
O1B O 0.7111(4) -0.0644(4) 0.1784(3) 0.0432(17) Uani 1 1 d . . .
O2B O 0.7215(4) -0.0300(4) 0.2962(3) 0.0461(18) Uani 1 1 d . . .
O3B O 0.9925(5) 0.0131(5) 0.3617(3) 0.0524(19) Uani 1 1 d . . .
H3B H 0.9471 0.0320 0.3490 0.063 Uiso 1 1 d R . .
O4B O 1.1424(6) 0.0584(5) 0.3182(4) 0.070(2) Uani 1 1 d . . .
H4B H 1.0850 0.0389 0.3210 0.084 Uiso 1 1 d R . .
O5B O 1.0490(5) 0.0101(5) 0.2033(3) 0.060(2) Uani 1 1 d . . .
H5B H 1.0690 0.0164 0.2388 0.072 Uiso 1 1 d R . .
O6B O 0.8670(5) -0.1410(5) 0.1307(3) 0.062(2) Uani 1 1 d . . .
C1B C 0.7087(8) -0.1958(7) 0.1274(4) 0.051(3) Uani 1 1 d . . .
C2B C 0.6763(7) -0.1518(6) 0.1652(4) 0.042(3) Uani 1 1 d . . .
C3B C 0.6061(7) -0.2000(7) 0.1868(4) 0.047(3) Uani 1 1 d . . .
C4B C 0.5664(8) -0.2900(7) 0.1714(5) 0.055(3) Uani 1 1 d . . .
H4D H 0.5186 -0.3209 0.1860 0.066 Uiso 1 1 calc R . .
C5B C 0.5972(9) -0.3340(7) 0.1347(5) 0.058(3) Uani 1 1 d . . .
C6B C 0.6677(9) -0.2862(7) 0.1133(5) 0.061(3) Uani 1 1 d . . .
H6B H 0.6886 -0.3154 0.0885 0.073 Uiso 1 1 calc R . .
C7B C 0.5521(9) -0.4360(8) 0.1182(5) 0.070(4) Uani 1 1 d U . .
C8B C 0.4460(11) -0.4589(11) 0.1073(7) 0.112(6) Uani 1 1 d U . .
H8B1 H 0.4310 -0.4291 0.0807 0.168 Uiso 1 1 calc R . .
H8B2 H 0.4253 -0.4402 0.1372 0.168 Uiso 1 1 calc R . .
H8B3 H 0.4184 -0.5211 0.0976 0.168 Uiso 1 1 calc R . .
C9B C 0.5694(13) -0.4655(12) 0.0665(8) 0.130(7) Uani 1 1 d U . .
H9B1 H 0.6263 -0.4741 0.0691 0.194 Uiso 1 1 calc R . .
H9B2 H 0.5690 -0.4215 0.0455 0.194 Uiso 1 1 calc R . .
H9B3 H 0.5239 -0.5197 0.0519 0.194 Uiso 1 1 calc R . .
C10B C 0.5659(11) -0.4823(10) 0.1605(6) 0.094(5) Uani 1 1 d U . .
H10D H 0.5356 -0.5441 0.1507 0.141 Uiso 1 1 calc R . .
H10E H 0.5428 -0.4610 0.1887 0.141 Uiso 1 1 calc R . .
H10F H 0.6283 -0.4721 0.1696 0.141 Uiso 1 1 calc R . .
C11B C 0.5752(7) -0.1592(7) 0.2312(5) 0.056(3) Uani 1 1 d . . .
H11C H 0.5910 -0.0964 0.2310 0.067 Uiso 1 1 calc R . .
H11D H 0.5110 -0.1832 0.2278 0.067 Uiso 1 1 calc R . .
C12B C 0.6141(7) -0.1747(6) 0.2798(4) 0.046(3) Uani 1 1 d . . .
C13B C 0.6910(6) -0.1113(6) 0.3103(4) 0.040(2) Uani 1 1 d . . .
C14B C 0.7328(8) -0.1312(7) 0.3529(5) 0.051(3) Uani 1 1 d . . .
C15B C 0.6960(8) -0.2157(7) 0.3657(5) 0.055(3) Uani 1 1 d . . .
H15B H 0.7252 -0.2312 0.3929 0.066 Uiso 1 1 calc R . .
C16B C 0.6181(8) -0.2767(6) 0.3395(5) 0.051(3) Uani 1 1 d . . .
C17B C 0.5796(8) -0.2550(6) 0.2963(4) 0.049(3) Uani 1 1 d . . .
H17B H 0.5285 -0.2961 0.2776 0.059 Uiso 1 1 calc R . .
C18B C 0.5794(8) -0.3675(7) 0.3573(5) 0.059(3) Uani 1 1 d . . .
C19B C 0.6193(10) -0.4318(7) 0.3325(6) 0.073(4) Uani 1 1 d . . .
H19D H 0.6127 -0.4314 0.2968 0.109 Uiso 1 1 calc R . .
H19E H 0.5892 -0.4897 0.3392 0.109 Uiso 1 1 calc R . .
H19F H 0.6812 -0.4150 0.3458 0.109 Uiso 1 1 calc R . .
C20B C 0.5968(11) -0.3591(9) 0.4159(6) 0.092(5) Uani 1 1 d . . .
H20D H 0.5618 -0.4123 0.4262 0.138 Uiso 1 1 calc R . .
H20E H 0.5807 -0.3106 0.4307 0.138 Uiso 1 1 calc R . .
H20F H 0.6587 -0.3492 0.4268 0.138 Uiso 1 1 calc R . .
C21B C 0.4782(9) -0.4023(8) 0.3416(7) 0.088(5) Uani 1 1 d . . .
H21D H 0.4643 -0.4047 0.3060 0.132 Uiso 1 1 calc R . .
H21E H 0.4520 -0.3639 0.3589 0.132 Uiso 1 1 calc R . .
H21F H 0.4550 -0.4601 0.3503 0.132 Uiso 1 1 calc R . .
C22B C 0.8100(7) -0.0616(7) 0.3869(4) 0.049(3) Uani 1 1 d . . .
H22C H 0.8304 -0.0127 0.3686 0.059 Uiso 1 1 calc R . .
H22D H 0.7867 -0.0405 0.4156 0.059 Uiso 1 1 calc R . .
C23B C 0.8896(8) -0.0833(7) 0.4070(5) 0.050(3) Uani 1 1 d . . .
C24B C 0.9739(8) -0.0440(7) 0.3968(4) 0.054(3) Uani 1 1 d . . .
C25B C 1.0497(8) -0.0616(8) 0.4191(5) 0.056(3) Uani 1 1 d . . .
C26B C 1.0390(9) -0.1231(8) 0.4510(5) 0.063(3) Uani 1 1 d . . .
H26B H 1.0884 -0.1355 0.4653 0.076 Uiso 1 1 calc R . .
C27B C 0.9536(9) -0.1685(7) 0.4627(5) 0.059(3) Uani 1 1 d . . .
C28B C 0.8834(8) -0.1440(7) 0.4421(5) 0.056(3) Uani 1 1 d . . .
H28B H 0.8283 -0.1688 0.4519 0.068 Uiso 1 1 calc R . .
C29B C 0.9429(9) -0.2357(8) 0.4997(5) 0.068(4) Uani 1 1 d . . .
C30B C 1.0098(10) -0.2852(9) 0.4941(6) 0.086(4) Uani 1 1 d U . .
H30D H 1.0690 -0.2441 0.5007 0.129 Uiso 1 1 calc R . .
H30E H 0.9988 -0.3163 0.4604 0.129 Uiso 1 1 calc R . .
H30F H 1.0034 -0.3262 0.5176 0.129 Uiso 1 1 calc R . .
C31B C 0.8487(9) -0.3056(8) 0.4874(6) 0.078(4) Uani 1 1 d U . .
H31D H 0.8473 -0.3541 0.5051 0.117 Uiso 1 1 calc R . .
H31E H 0.8350 -0.3260 0.4518 0.117 Uiso 1 1 calc R . .
H31F H 0.8057 -0.2797 0.4977 0.117 Uiso 1 1 calc R . .
C32B C 0.9615(9) -0.1879(9) 0.5537(5) 0.070(4) Uani 1 1 d . . .
H32D H 1.0206 -0.1464 0.5601 0.105 Uiso 1 1 calc R . .
H32E H 0.9562 -0.2297 0.5767 0.105 Uiso 1 1 calc R . .
H32F H 0.9195 -0.1575 0.5583 0.105 Uiso 1 1 calc R . .
C33B C 1.1426(7) -0.0112(7) 0.4120(5) 0.058(3) Uani 1 1 d . . .
H33C H 1.1828 -0.0100 0.4418 0.070 Uiso 1 1 calc R . .
H33D H 1.1458 0.0490 0.4096 0.070 Uiso 1 1 calc R . .
C34B C 1.1758(7) -0.0464(7) 0.3662(5) 0.054(3) Uani 1 1 d . . .
C35B C 1.1743(7) -0.0111(8) 0.3228(5) 0.055(3) Uani 1 1 d . . .
C36B C 1.2116(8) -0.0392(7) 0.2828(5) 0.056(3) Uani 1 1 d . . .
C37B C 1.2492(8) -0.1071(8) 0.2874(5) 0.060(3) Uani 1 1 d . . .
H37B H 1.2752 -0.1249 0.2608 0.072 Uiso 1 1 calc R . .
C38B C 1.2489(8) -0.1474(8) 0.3295(5) 0.063(3) Uani 1 1 d . . .
C39B C 1.2119(8) -0.1170(7) 0.3693(5) 0.059(3) Uani 1 1 d . . .
H39B H 1.2105 -0.1430 0.3983 0.071 Uiso 1 1 calc R . .
C40B C 1.2904(9) -0.2181(8) 0.3342(6) 0.068(4) Uani 1 1 d . . .
C41B C 1.2527(11) -0.2903(10) 0.2894(7) 0.102(5) Uani 1 1 d U . .
H41D H 1.1891 -0.3062 0.2838 0.153 Uiso 1 1 calc R . .
H41E H 1.2693 -0.3406 0.2959 0.153 Uiso 1 1 calc R . .
H41F H 1.2758 -0.2698 0.2600 0.153 Uiso 1 1 calc R . .
C42B C 1.2776(9) -0.2590(8) 0.3817(5) 0.075(4) Uani 1 1 d U . .
H42D H 1.3046 -0.2147 0.4105 0.112 Uiso 1 1 calc R . .
H42E H 1.3048 -0.3041 0.3818 0.112 Uiso 1 1 calc R . .
H42F H 1.2153 -0.2842 0.3828 0.112 Uiso 1 1 calc R . .
C43B C 1.3935(10) -0.1734(10) 0.3373(6) 0.090(5) Uani 1 1 d U . .
H43D H 1.4057 -0.1488 0.3071 0.135 Uiso 1 1 calc R . .
H43E H 1.4227 -0.2164 0.3408 0.135 Uiso 1 1 calc R . .
H43F H 1.4150 -0.1276 0.3658 0.135 Uiso 1 1 calc R . .
C44B C 1.2172(7) 0.0049(8) 0.2357(5) 0.060(3) Uani 1 1 d . . .
H44C H 1.1990 0.0565 0.2413 0.072 Uiso 1 1 calc R . .
H44D H 1.2786 0.0242 0.2299 0.072 Uiso 1 1 calc R . .
C45B C 1.1608(8) -0.0541(7) 0.1896(5) 0.050(3) Uani 1 1 d . . .
C46B C 1.0754(8) -0.0476(7) 0.1740(4) 0.052(3) Uani 1 1 d . . .
C47B C 1.0256(8) -0.0972(7) 0.1288(4) 0.051(3) Uani 1 1 d . . .
C48B C 1.0568(9) -0.1562(7) 0.1014(5) 0.057(3) Uani 1 1 d . . .
H48B H 1.0224 -0.1903 0.0718 0.068 Uiso 1 1 calc R . .
C49B C 1.1389(9) -0.1652(8) 0.1175(6) 0.070(4) Uani 1 1 d . . .
C50B C 1.1874(9) -0.1130(8) 0.1616(6) 0.063(3) Uani 1 1 d . . .
H50B H 1.2421 -0.1187 0.1727 0.076 Uiso 1 1 calc R . .
C51B C 1.1707(9) -0.2299(7) 0.0851(6) 0.069(4) Uani 1 1 d . . .
C52B C 1.2434(16) -0.2596(15) 0.1189(10) 0.167(9) Uani 1 1 d U . .
H52D H 1.2371 -0.2498 0.1538 0.251 Uiso 1 1 calc R . .
H52E H 1.3021 -0.2257 0.1142 0.251 Uiso 1 1 calc R . .
H52F H 1.2340 -0.3208 0.1086 0.251 Uiso 1 1 calc R . .
C53B C 1.0993(14) -0.3119(13) 0.0641(9) 0.139(7) Uani 1 1 d U . .
H53D H 1.0594 -0.3008 0.0386 0.209 Uiso 1 1 calc R . .
H53E H 1.0674 -0.3348 0.0904 0.209 Uiso 1 1 calc R . .
H53F H 1.1243 -0.3540 0.0497 0.209 Uiso 1 1 calc R . .
C54B C 1.2187(13) -0.1864(12) 0.0462(8) 0.119(6) Uani 1 1 d U . .
H54D H 1.2477 -0.2236 0.0304 0.178 Uiso 1 1 calc R . .
H54E H 1.2622 -0.1315 0.0617 0.178 Uiso 1 1 calc R . .
H54F H 1.1772 -0.1759 0.0213 0.178 Uiso 1 1 calc R . .
C55B C 0.9399(8) -0.0860(8) 0.1086(5) 0.060(3) Uani 1 1 d . . .
H55C H 0.9439 -0.0249 0.1165 0.072 Uiso 1 1 calc R . .
H55D H 0.9285 -0.1021 0.0723 0.072 Uiso 1 1 calc R . .
C56B C 0.7831(8) -0.1470(7) 0.1039(5) 0.053(3) Uani 1 1 d . . .
H56C H 0.7774 -0.1759 0.0697 0.064 Uiso 1 1 calc R . .
H56D H 0.7807 -0.0883 0.1022 0.064 Uiso 1 1 calc R . .
N1 N 0.7212(9) 0.2504(8) 0.2213(6) 0.095(4) Uani 1 1 d U . .
H1 H 0.7244 0.1958 0.2236 0.114 Uiso 1 1 calc R . .
N2 N 0.7098(7) 0.3982(6) 0.2196(5) 0.074(3) Uani 1 1 d . . .
C1 C 0.8141(7) 0.3137(8) 0.2246(6) 0.066(4) Uani 1 1 d . . .
H1A H 0.8440 0.2949 0.1983 0.079 Uiso 1 1 calc R . .
H1B H 0.8487 0.3179 0.2570 0.079 Uiso 1 1 calc R . .
C2 C 0.8025(9) 0.4015(8) 0.2176(7) 0.087(5) Uani 1 1 d . . .
H2A H 0.8417 0.4469 0.2439 0.104 Uiso 1 1 calc R . .
H2B H 0.8186 0.4166 0.1854 0.104 Uiso 1 1 calc R . .
C3 C 0.6673(13) 0.2467(12) 0.1767(8) 0.116(6) Uani 1 1 d U . .
H3D H 0.6115 0.1992 0.1735 0.139 Uiso 1 1 calc R . .
H3E H 0.6964 0.2373 0.1480 0.139 Uiso 1 1 calc R . .
C4 C 0.6508(11) 0.3357(10) 0.1793(6) 0.091(5) Uani 1 1 d U . .
H4E H 0.6594 0.3579 0.1477 0.109 Uiso 1 1 calc R . .
H4F H 0.5898 0.3277 0.1842 0.109 Uiso 1 1 calc R . .
C5 C 0.6834(16) 0.2801(15) 0.2661(10) 0.154(8) Uani 1 1 d U . .
H5D H 0.6240 0.2401 0.2660 0.184 Uiso 1 1 calc R . .
H5E H 0.7201 0.2794 0.2970 0.184 Uiso 1 1 calc R . .
C6 C 0.6803(13) 0.3679(12) 0.2641(8) 0.110(6) Uani 1 1 d U . .
H6C H 0.6199 0.3680 0.2648 0.132 Uiso 1 1 calc R . .
H6D H 0.7177 0.4073 0.2933 0.132 Uiso 1 1 calc R . .
N3 N 0.8996(7) -0.2149(6) 0.2338(4) 0.060(3) Uani 1 1 d U . .
H3 H 0.8788 -0.1652 0.2261 0.072 Uiso 1 1 d R . .
N4 N 0.9142(8) -0.3464(7) 0.2722(5) 0.071(3) Uani 1 1 d U . .
C7 C 0.8111(9) -0.2684(9) 0.2405(6) 0.077(4) Uani 1 1 d U . .
H7A H 0.7722 -0.2885 0.2084 0.092 Uiso 1 1 calc R . .
H7B H 0.7853 -0.2353 0.2628 0.092 Uiso 1 1 calc R . .
C8 C 0.8254(12) -0.3478(11) 0.2643(7) 0.109(6) Uani 1 1 d U . .
H8A H 0.8034 -0.3489 0.2963 0.130 Uiso 1 1 calc R . .
H8B H 0.7901 -0.4018 0.2424 0.130 Uiso 1 1 calc R . .
C9 C 0.9615(15) -0.1845(14) 0.2782(9) 0.148(8) Uani 1 1 d U . .
H9A H 0.9447 -0.1432 0.3006 0.177 Uiso 1 1 calc R . .
H9B H 1.0201 -0.1550 0.2704 0.177 Uiso 1 1 calc R . .
C10 C 0.9622(16) -0.2648(15) 0.3036(10) 0.156(9) Uani 1 1 d U . .
H10G H 1.0233 -0.2625 0.3128 0.187 Uiso 1 1 calc R . .
H10H H 0.9364 -0.2621 0.3344 0.187 Uiso 1 1 calc R . .
C11 C 0.9284(14) -0.2732(12) 0.1972(8) 0.122(6) Uani 1 1 d U . .
H11E H 0.8822 -0.2995 0.1684 0.146 Uiso 1 1 calc R . .
H11F H 0.9818 -0.2397 0.1853 0.146 Uiso 1 1 calc R . .
C12 C 0.9459(11) -0.3431(10) 0.2247(6) 0.089(5) Uani 1 1 d U . .
H12A H 0.9178 -0.3997 0.2036 0.107 Uiso 1 1 calc R . .
H12B H 1.0093 -0.3329 0.2301 0.107 Uiso 1 1 calc R . .
N5 N 0.6239(9) 0.0446(8) 0.5234(6) 0.096(4) Uani 1 1 d U . .
C13 C 0.6128(10) 0.0436(10) 0.4744(7) 0.087(4) Uani 1 1 d U . .
H13 H 0.6153 0.0960 0.4627 0.104 Uiso 1 1 calc R . .
C14 C 0.5980(9) -0.0286(9) 0.4398(6) 0.077(4) Uani 1 1 d U . .
H14 H 0.5902 -0.0256 0.4055 0.093 Uiso 1 1 calc R . .
C15 C 0.5949(9) -0.1050(9) 0.4565(6) 0.080(4) Uani 1 1 d U . .
H15 H 0.5852 -0.1554 0.4336 0.096 Uiso 1 1 calc R . .
C16 C 0.6062(9) -0.1086(9) 0.5076(6) 0.078(4) Uani 1 1 d U . .
H16 H 0.6046 -0.1603 0.5200 0.094 Uiso 1 1 calc R . .
C17 C 0.6198(9) -0.0322(9) 0.5387(6) 0.081(4) Uani 1 1 d U . .
H17 H 0.6268 -0.0335 0.5732 0.098 Uiso 1 1 calc R . .
N6 N 1.1713(10) 0.1085(10) 0.1136(6) 0.113(5) Uani 1 1 d U . .
C18 C 1.1850(10) 0.0634(9) 0.0728(6) 0.078(4) Uani 1 1 d U . .
H18 H 1.2099 0.0194 0.0768 0.094 Uiso 1 1 calc R . .
C19 C 1.1647(14) 0.0787(13) 0.0274(9) 0.129(7) Uani 1 1 d U . .
H19 H 1.1769 0.0468 -0.0001 0.155 Uiso 1 1 calc R . .
C20 C 1.1240(12) 0.1440(11) 0.0195(8) 0.106(5) Uani 1 1 d U . .
H20 H 1.1087 0.1546 -0.0128 0.127 Uiso 1 1 calc R . .
C21 C 1.1083(13) 0.1895(13) 0.0598(8) 0.118(6) Uani 1 1 d U . .
H21 H 1.0850 0.2349 0.0564 0.141 Uiso 1 1 calc R . .
C22 C 1.1275(10) 0.1676(10) 0.1059(7) 0.086(4) Uani 1 1 d U . .
H22 H 1.1102 0.1941 0.1334 0.103 Uiso 1 1 calc R . .
N7 N 1.3153(10) 0.4111(9) 0.4118(6) 0.109(5) Uani 1 1 d U . .
C23 C 1.2391(10) 0.3484(9) 0.3863(6) 0.081(4) Uani 1 1 d U . .
H23 H 1.1924 0.3662 0.3733 0.097 Uiso 1 1 calc R . .
C24 C 1.2298(10) 0.2627(9) 0.3794(6) 0.077(4) Uani 1 1 d U . .
H24 H 1.1781 0.2221 0.3611 0.093 Uiso 1 1 calc R . .
C25 C 1.2959(10) 0.2361(9) 0.3991(6) 0.078(4) Uani 1 1 d U . .
H25 H 1.2889 0.1765 0.3951 0.093 Uiso 1 1 calc R . .
C26 C 1.3696(10) 0.2920(9) 0.4237(6) 0.081(4) Uani 1 1 d U . .
H26 H 1.4158 0.2726 0.4356 0.097 Uiso 1 1 calc R . .
C27 C 1.3789(12) 0.3767(11) 0.4320(7) 0.098(5) Uani 1 1 d U . .
H27 H 1.4301 0.4148 0.4520 0.117 Uiso 1 1 calc R . .
N8 N 0.7730(11) 0.4750(8) 0.0141(7) 0.078(6) Uani 0.50 1 d PGU . .
C28 C 0.7749(12) 0.5477(11) -0.0092(5) 0.088(9) Uani 0.50 1 d PGU . .
H28 H 0.7512 0.5402 -0.0430 0.105 Uiso 0.50 1 calc PR . .
C29 C 0.8121(12) 0.6317(9) 0.0181(7) 0.064(7) Uani 0.50 1 d PGU . .
H29 H 0.8134 0.6804 0.0025 0.077 Uiso 0.50 1 calc PR . .
C30 C 0.8475(12) 0.6430(9) 0.0686(7) 0.091(9) Uani 0.50 1 d PGU . .
H30 H 0.8724 0.6992 0.0868 0.110 Uiso 0.50 1 calc PR . .
C31 C 0.8456(13) 0.5702(13) 0.0918(6) 0.094(10) Uani 0.50 1 d PGU . .
H31 H 0.8693 0.5777 0.1257 0.112 Uiso 0.50 1 calc PR . .
C32 C 0.8084(13) 0.4862(10) 0.0646(7) 0.094(10) Uani 0.50 1 d PGU . .
H32 H 0.8072 0.4375 0.0801 0.113 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
_geom_angle_publ_flag
O2 U O1 179.3(4) . . ?
O2 U O1A 90.7(3) . . ?
O1 U O1A 89.9(3) . . ?
O2 U O2B 90.1(2) . . ?
O1 U O2B 89.3(2) . . ?
O1A U O2B 174.00(19) . . ?
O2 U O1B 90.0(2) . . ?
O1 U O1B 90.4(2) . . ?
O1A U O1B 96.98(19) . . ?
O2B U O1B 89.0(2) . . ?
O2 U O2A 90.3(3) . . ?
O1 U O2A 89.3(3) . . ?
O1A U O2A 89.8(3) . . ?
O2B U O2A 84.24(19) . . ?
O1B U O2A 173.21(19) . . ?
C2A O1A U 135.3(6) . . ?
C13A O2A U 124.4(6) . . ?
C56A O6A C55A 112.0(8) . . ?
C6A C1A C2A 120.2(10) . . ?
C6A C1A C56A 120.7(11) . . ?
C2A C1A C56A 119.0(9) . . ?
O1A C2A C3A 120.8(9) . . ?
O1A C2A C1A 119.0(9) . . ?
C3A C2A C1A 120.2(9) . . ?
C2A C3A C4A 116.7(11) . . ?
C2A C3A C11A 123.0(9) . . ?
C4A C3A C11A 119.8(11) . . ?
C5A C4A C3A 124.2(12) . . ?
C6A C5A C4A 117.5(10) . . ?
C6A C5A C7A 122.6(11) . . ?
C4A C5A C7A 119.9(11) . . ?
C5A C6A C1A 121.2(11) . . ?
C8A C7A C10A 112.0(11) . . ?
C8A C7A C9A 108.5(11) . . ?
C10A C7A C9A 106.0(12) . . ?
C8A C7A C5A 109.9(11) . . ?
C10A C7A C5A 109.1(10) . . ?
C9A C7A C5A 111.3(10) . . ?
C3A C11A C12A 112.9(9) . . ?
C13A C12A C17A 119.8(10) . . ?
C13A C12A C11A 122.4(9) . . ?
C17A C12A C11A 117.7(9) . . ?
C12A C13A O2A 121.3(10) . . ?
C12A C13A C14A 120.5(9) . . ?
O2A C13A C14A 118.2(9) . . ?
C15A C14A C13A 116.0(9) . . ?
C15A C14A C22A 123.1(10) . . ?
C13A C14A C22A 120.7(8) . . ?
C16A C15A C14A 125.9(10) . . ?
C17A C16A C15A 113.5(9) . . ?
C17A C16A C18A 125.2(10) . . ?
C15A C16A C18A 120.9(10) . . ?
C16A C17A C12A 124.0(10) . . ?
C20A C18A C16A 109.9(10) . . ?
C20A C18A C21A 111.4(11) . . ?
C16A C18A C21A 111.4(10) . . ?
C20A C18A C19A 107.9(11) . . ?
C16A C18A C19A 110.8(9) . . ?
C21A C18A C19A 105.3(10) . . ?
C14A C22A C23A 118.5(8) . . ?
C24A C23A C28A 117.3(9) . . ?
C24A C23A C22A 123.1(9) . . ?
C28A C23A C22A 119.5(9) . . ?
C23A C24A O3A 125.7(9) . . ?
C23A C24A C25A 121.6(10) . . ?
O3A C24A C25A 112.7(9) . . ?
C26A C25A C24A 118.9(10) . . ?
C26A C25A C33A 119.1(10) . . ?
C24A C25A C33A 121.8(10) . . ?
C25A C26A C27A 121.2(10) . . ?
C28A C27A C26A 116.1(9) . . ?
C28A C27A C29A 124.5(9) . . ?
C26A C27A C29A 119.2(9) . . ?
C27A C28A C23A 124.9(10) . . ?
C31A C29A C27A 111.3(10) . . ?
C31A C29A C30A 108.4(10) . . ?
C27A C29A C30A 111.5(9) . . ?
C31A C29A C32A 110.1(10) . . ?
C27A C29A C32A 108.8(9) . . ?
C30A C29A C32A 106.6(10) . . ?
C34A C33A C25A 114.4(9) . . ?
C35A C34A C39A 117.6(11) . . ?
C35A C34A C33A 123.9(10) . . ?
C39A C34A C33A 118.3(10) . . ?
C34A C35A C36A 122.8(10) . . ?
C34A C35A O4A 119.8(10) . . ?
C36A C35A O4A 117.1(9) . . ?
C35A C36A C37A 118.2(10) . . ?
C35A C36A C44A 123.3(10) . . ?
C37A C36A C44A 118.4(10) . . ?
C36A C37A C38A 122.6(11) . . ?
C37A C38A C39A 115.6(10) . . ?
C37A C38A C40A 123.1(10) . . ?
C39A C38A C40A 121.3(10) . . ?
C34A C39A C38A 123.0(10) . . ?
C43A C40A C42A 108.4(10) . . ?
C43A C40A C38A 107.5(9) . . ?
C42A C40A C38A 112.6(10) . . ?
C43A C40A C41A 109.9(11) . . ?
C42A C40A C41A 107.2(10) . . ?
C38A C40A C41A 111.1(10) . . ?
C36A C44A C45A 116.2(9) . . ?
C50A C45A C46A 118.8(10) . . ?
C50A C45A C44A 121.7(10) . . ?
C46A C45A C44A 119.4(9) . . ?
O5A C46A C45A 115.5(10) . . ?
O5A C46A C47A 123.4(10) . . ?
C45A C46A C47A 121.1(10) . . ?
C48A C47A C46A 117.1(10) . . ?
C48A C47A C55A 120.7(11) . . ?
C46A C47A C55A 122.2(10) . . ?
C49A C48A C47A 122.0(11) . . ?
C50A C49A C48A 118.9(11) . . ?
C50A C49A C51A 122.3(11) . . ?
C48A C49A C51A 118.8(10) . . ?
C45A C50A C49A 121.8(10) . . ?
C52A C51A C54A 109.1(12) . . ?
C52A C51A C49A 115.0(11) . . ?
C54A C51A C49A 112.2(10) . . ?
C52A C51A C53A 104.3(11) . . ?
C54A C51A C53A 106.5(11) . . ?
C49A C51A C53A 109.0(10) . . ?
O6A C55A C47A 109.1(9) . . ?
O6A C56A C1A 110.5(9) . . ?
C2B O1B U 133.4(6) . . ?
C13B O2B U 132.3(6) . . ?
C56B O6B C55B 110.9(9) . . ?
C6B C1B C2B 118.3(11) . . ?
C6B C1B C56B 121.3(11) . . ?
C2B C1B C56B 120.3(10) . . ?
O1B C2B C3B 120.7(10) . . ?
O1B C2B C1B 120.4(10) . . ?
C3B C2B C1B 118.9(9) . . ?
C2B C3B C4B 121.1(11) . . ?
C2B C3B C11B 121.5(9) . . ?
C4B C3B C11B 117.2(11) . . ?
C5B C4B C3B 120.8(12) . . ?
C4B C5B C6B 118.2(10) . . ?
C4B C5B C7B 120.1(12) . . ?
C6B C5B C7B 121.7(11) . . ?
C5B C6B C1B 122.7(12) . . ?
C10B C7B C9B 120.8(14) . . ?
C10B C7B C5B 109.9(12) . . ?
C9B C7B C5B 111.6(12) . . ?
C10B C7B C8B 103.8(13) . . ?
C9B C7B C8B 100.0(13) . . ?
C5B C7B C8B 109.4(11) . . ?
C12B C11B C3B 112.8(9) . . ?
C17B C12B C13B 117.5(10) . . ?
C17B C12B C11B 120.0(10) . . ?
C13B C12B C11B 122.4(9) . . ?
O2B C13B C14B 120.9(9) . . ?
O2B C13B C12B 117.7(9) . . ?
C14B C13B C12B 121.4(9) . . ?
C13B C14B C15B 117.5(11) . . ?
C13B C14B C22B 120.9(9) . . ?
C15B C14B C22B 121.3(10) . . ?
C16B C15B C14B 123.0(11) . . ?
C15B C16B C17B 117.5(9) . . ?
C15B C16B C18B 120.0(11) . . ?
C17B C16B C18B 122.4(11) . . ?
C12B C17B C16B 122.9(10) . . ?
C19B C18B C21B 109.0(11) . . ?
C19B C18B C16B 109.2(10) . . ?
C21B C18B C16B 109.6(10) . . ?
C19B C18B C20B 111.2(11) . . ?
C21B C18B C20B 106.6(12) . . ?
C16B C18B C20B 111.2(10) . . ?
C23B C22B C14B 120.3(9) . . ?
C24B C23B C28B 115.0(10) . . ?
C24B C23B C22B 124.3(10) . . ?
C28B C23B C22B 120.6(10) . . ?
C23B C24B O3B 123.4(10) . . ?
C23B C24B C25B 123.1(11) . . ?
O3B C24B C25B 113.4(11) . . ?
C26B C25B C24B 119.2(12) . . ?
C26B C25B C33B 118.1(11) . . ?
C24B C25B C33B 122.6(11) . . ?
C25B C26B C27B 121.3(12) . . ?
C28B C27B C26B 116.4(11) . . ?
C28B C27B C29B 122.7(12) . . ?
C26B C27B C29B 120.8(11) . . ?
C27B C28B C23B 124.8(12) . . ?
C32B C29B C30B 108.1(11) . . ?
C32B C29B C27B 109.6(10) . . ?
C30B C29B C27B 109.9(12) . . ?
C32B C29B C31B 112.0(12) . . ?
C30B C29B C31B 106.8(10) . . ?
C27B C29B C31B 110.3(11) . . ?
C25B C33B C34B 115.9(9) . . ?
C35B C34B C39B 119.1(12) . . ?
C35B C34B C33B 121.5(11) . . ?
C39B C34B C33B 119.3(11) . . ?
C34B C35B O4B 121.6(12) . . ?
C34B C35B C36B 120.8(12) . . ?
O4B C35B C36B 117.4(11) . . ?
C35B C36B C37B 118.8(12) . . ?
C35B C36B C44B 121.4(11) . . ?
C37B C36B C44B 119.7(12) . . ?
C38B C37B C36B 122.6(12) . . ?
C37B C38B C39B 117.1(12) . . ?
C37B C38B C40B 122.1(13) . . ?
C39B C38B C40B 120.7(12) . . ?
C38B C39B C34B 121.4(12) . . ?
C38B C40B C42B 114.2(12) . . ?
C38B C40B C41B 109.7(12) . . ?
C42B C40B C41B 108.4(12) . . ?
C38B C40B C43B 106.9(11) . . ?
C42B C40B C43B 105.9(12) . . ?
C41B C40B C43B 111.7(13) . . ?
C45B C44B C36B 113.2(10) . . ?
C50B C45B C46B 118.2(12) . . ?
C50B C45B C44B 123.0(11) . . ?
C46B C45B C44B 118.9(10) . . ?
O5B C46B C47B 123.7(11) . . ?
O5B C46B C45B 117.2(10) . . ?
C47B C46B C45B 119.0(11) . . ?
C48B C47B C46B 120.0(12) . . ?
C48B C47B C55B 119.3(11) . . ?
C46B C47B C55B 120.7(10) . . ?
C47B C48B C49B 121.1(13) . . ?
C50B C49B C48B 117.1(13) . . ?
C50B C49B C51B 124.1(13) . . ?
C48B C49B C51B 118.8(13) . . ?
C45B C50B C49B 124.5(13) . . ?
C53B C51B C54B 112.9(16) . . ?
C53B C51B C49B 113.0(13) . . ?
C54B C51B C49B 110.2(12) . . ?
C53B C51B C52B 105.0(14) . . ?
C54B C51B C52B 104.8(14) . . ?
C49B C51B C52B 110.6(14) . . ?
O6B C55B C47B 110.2(10) . . ?
O6B C56B C1B 112.3(9) . . ?
C3 N1 C5 110.7(16) . . ?
C3 N1 C1 112.8(14) . . ?
C5 N1 C1 106.8(14) . . ?
C6 N2 C4 104.7(13) . . ?
C6 N2 C2 111.4(13) . . ?
C4 N2 C2 110.8(12) . . ?
N1 C1 C2 105.4(10) . . ?
N2 C2 C1 110.9(10) . . ?
N1 C3 C4 106.4(15) . . ?
N2 C4 C3 110.9(13) . . ?
C6 C5 N1 109.8(18) . . ?
N2 C6 C5 110.8(17) . . ?
C9 N3 C7 115.0(14) . . ?
C9 N3 C11 110.8(14) . . ?
C7 N3 C11 104.4(11) . . ?
C8 N4 C10 105.4(14) . . ?
C8 N4 C12 107.6(13) . . ?
C10 N4 C12 107.4(14) . . ?
N3 C7 C8 104.8(12) . . ?
N4 C8 C7 114.8(13) . . ?
N3 C9 C10 107.6(17) . . ?
N4 C10 C9 113.0(19) . . ?
C12 C11 N3 106.9(15) . . ?
N4 C12 C11 113.8(14) . . ?
C13 N5 C17 115.7(14) . . ?
N5 C13 C14 124.6(15) . . ?
C15 C14 C13 118.1(16) . . ?
C14 C15 C16 120.4(14) . . ?
C17 C16 C15 116.2(14) . . ?
N5 C17 C16 125.0(16) . . ?
C18 N6 C22 116.8(16) . . ?
C19 C18 N6 122.4(18) . . ?
C18 C19 C20 121(2) . . ?
C21 C20 C19 118(2) . . ?
C20 C21 C22 118(2) . . ?
C21 C22 N6 123.3(18) . . ?
C23 N7 C27 113.8(14) . . ?
C24 C23 N7 122.4(15) . . ?
C23 C24 C25 119.3(15) . . ?
C26 C25 C24 121.3(14) . . ?
C25 C26 C27 120.0(16) . . ?
C26 C27 N7 122.9(17) . . ?
C28 N8 C32 120.0 . . ?
N8 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 N8 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U O2 1.787(6) . ?
U O1 1.799(6) . ?
U O1A 2.238(7) . ?
U O2B 2.243(7) . ?
U O1B 2.251(6) . ?
U O2A 2.251(7) . ?
U O6B 4.123(8) . ?
U O6A 4.285(8) . ?
O1A C2A 1.379(11) . ?
O1A O2A 3.169(10) . ?
O1A O6A 3.441(11) . ?
O1A O5A 5.145(10) . ?
O2A C13A 1.361(11) . ?
O2A O3A 4.500(10) . ?
O3A C24A 1.407(12) . ?
O3A O4A 2.734(10) . ?
O4A C35A 1.398(12) . ?
O4A O5A 3.286(11) . ?
O5A C46A 1.358(12) . ?
O5A O6A 3.488(10) . ?
O6A C56A 1.420(12) . ?
O6A C55A 1.428(12) . ?
C1A C6A 1.395(14) . ?
C1A C2A 1.418(15) . ?
C1A C56A 1.489(14) . ?
C2A C3A 1.393(15) . ?
C3A C4A 1.414(14) . ?
C3A C11A 1.492(16) . ?
C4A C5A 1.390(16) . ?
C5A C6A 1.378(16) . ?
C5A C7A 1.545(15) . ?
C7A C8A 1.519(17) . ?
C7A C10A 1.529(17) . ?
C7A C9A 1.535(19) . ?
C11A C12A 1.511(15) . ?
C12A C13A 1.344(14) . ?
C12A C17A 1.416(13) . ?
C13A C14A 1.444(14) . ?
C14A C15A 1.404(13) . ?
C14A C22A 1.501(14) . ?
C15A C16A 1.400(14) . ?
C16A C17A 1.389(14) . ?
C16A C18A 1.506(14) . ?
C18A C20A 1.488(17) . ?
C18A C21A 1.508(17) . ?
C18A C19A 1.572(16) . ?
C22A C23A 1.515(13) . ?
C23A C24A 1.358(14) . ?
C23A C28A 1.409(14) . ?
C24A C25A 1.408(14) . ?
C25A C26A 1.399(15) . ?
C25A C33A 1.536(14) . ?
C26A C27A 1.420(14) . ?
C27A C28A 1.365(14) . ?
C27A C29A 1.514(14) . ?
C29A C31A 1.502(15) . ?
C29A C30A 1.521(16) . ?
C29A C32A 1.567(16) . ?
C33A C34A 1.525(15) . ?
C34A C35A 1.370(14) . ?
C34A C39A 1.387(14) . ?
C35A C36A 1.388(14) . ?
C36A C37A 1.390(14) . ?
C36A C44A 1.489(14) . ?
C37A C38A 1.400(15) . ?
C38A C39A 1.426(15) . ?
C38A C40A 1.526(14) . ?
C40A C43A 1.480(16) . ?
C40A C42A 1.520(16) . ?
C40A C41A 1.539(16) . ?
C44A C45A 1.501(14) . ?
C45A C50A 1.373(14) . ?
C45A C46A 1.395(14) . ?
C46A C47A 1.410(15) . ?
C47A C48A 1.393(15) . ?
C47A C55A 1.460(15) . ?
C48A C49A 1.385(15) . ?
C49A C50A 1.374(15) . ?
C49A C51A 1.535(15) . ?
C51A C52A 1.485(19) . ?
C51A C54A 1.497(18) . ?
C51A C53A 1.611(17) . ?
O1B C2B 1.342(11) . ?
O1B O2B 3.149(11) . ?
O1B O6B 3.421(11) . ?
O1B O5B 5.117(10) . ?
O2B C13B 1.367(11) . ?
O2B O3B 4.317(10) . ?
O3B C24B 1.388(13) . ?
O3B O4B 2.720(12) . ?
O4B C35B 1.385(13) . ?
O4B O5B 3.196(12) . ?
O5B C46B 1.354(13) . ?
O5B O6B 3.409(11) . ?
O6B C56B 1.426(13) . ?
O6B C55B 1.463(13) . ?
C1B C6B 1.395(15) . ?
C1B C2B 1.415(15) . ?
C1B C56B 1.464(16) . ?
C2B C3B 1.384(15) . ?
C3B C4B 1.393(14) . ?
C3B C11B 1.510(16) . ?
C4B C5B 1.378(16) . ?
C5B C6B 1.381(17) . ?
C5B C7B 1.575(16) . ?
C7B C10B 1.466(19) . ?
C7B C9B 1.51(2) . ?
C7B C8B 1.61(2) . ?
C11B C12B 1.472(16) . ?
C12B C17B 1.390(13) . ?
C12B C13B 1.436(14) . ?
C13B C14B 1.388(15) . ?
C14B C15B 1.411(14) . ?
C14B C22B 1.519(15) . ?
C15B C16B 1.387(16) . ?
C16B C17B 1.391(15) . ?
C16B C18B 1.560(14) . ?
C18B C19B 1.515(16) . ?
C18B C21B 1.534(17) . ?
C18B C20B 1.562(19) . ?
C22B C23B 1.487(14) . ?
C23B C24B 1.376(16) . ?
C23B C28B 1.429(15) . ?
C24B C25B 1.418(15) . ?
C25B C26B 1.372(17) . ?
C25B C33B 1.504(16) . ?
C26B C27B 1.425(18) . ?
C27B C28B 1.386(16) . ?
C27B C29B 1.542(16) . ?
C29B C32B 1.527(18) . ?
C29B C30B 1.535(18) . ?
C29B C31B 1.554(18) . ?
C33B C34B 1.521(17) . ?
C34B C35B 1.362(16) . ?
C34B C39B 1.439(15) . ?
C35B C36B 1.389(17) . ?
C36B C37B 1.420(16) . ?
C36B C44B 1.524(17) . ?
C37B C38B 1.373(17) . ?
C38B C39B 1.397(17) . ?
C38B C40B 1.503(16) . ?
C40B C42B 1.512(18) . ?
C40B C41B 1.51(2) . ?
C40B C43B 1.572(19) . ?
C44B C45B 1.496(16) . ?
C45B C50B 1.352(16) . ?
C45B C46B 1.427(16) . ?
C46B C47B 1.396(15) . ?
C47B C48B 1.391(15) . ?
C47B C55B 1.493(16) . ?
C48B C49B 1.396(17) . ?
C49B C50B 1.382(19) . ?
C49B C51B 1.532(18) . ?
C51B C53B 1.47(2) . ?
C51B C54B 1.48(2) . ?
C51B C52B 1.62(3) . ?
N1 C3 1.39(2) . ?
N1 C5 1.51(2) . ?
N1 C1 1.509(16) . ?
N2 C6 1.42(2) . ?
N2 C4 1.431(18) . ?
N2 C2 1.475(17) . ?
C1 C2 1.520(17) . ?
C3 C4 1.54(2) . ?
C5 C6 1.45(2) . ?
N3 C9 1.41(2) . ?
N3 C7 1.456(16) . ?
N3 C11 1.50(2) . ?
N4 C8 1.408(18) . ?
N4 C10 1.43(2) . ?
N4 C12 1.430(18) . ?
C7 C8 1.568(19) . ?
C9 C10 1.54(3) . ?
C11 C12 1.50(2) . ?
N5 C13 1.315(18) . ?
N5 C17 1.340(17) . ?
C13 C14 1.356(19) . ?
C14 C15 1.353(18) . ?
C15 C16 1.382(19) . ?
C16 C17 1.360(18) . ?
N6 C18 1.332(19) . ?
N6 C22 1.371(19) . ?
C18 C19 1.31(2) . ?
C19 C20 1.43(2) . ?
C20 C21 1.34(2) . ?
C21 C22 1.36(2) . ?
N7 C23 1.376(18) . ?
N7 C27 1.394(19) . ?
C23 C24 1.339(17) . ?
C24 C25 1.343(18) . ?
C25 C26 1.300(18) . ?
C26 C27 1.323(19) . ?
N8 C28 1.3900 . ?
N8 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3A O2B 0.96 1.83 2.710(7) 151.0 .
O4A H4A O3A 0.91 1.91 2.734(10) 150.2 .
O5A H5A O1B 0.77 2.02 2.766(7) 162.5 .
O3B H3B O2A 0.92 1.85 2.697(7) 151.2 .
O4B H4B O3B 0.89 1.91 2.720(12) 150.4 .
O5B H5B O4B 0.96 2.26 3.196(12) 166.2 .
N1 H1 O1 0.91 1.79 2.668(13) 161.8 .
N3 H3 O2 1.00 1.81 2.718(10) 149.3 .
