#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317315.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_4317315
loop_
_publ_author_name
'Massimo Cametti'
'Laura Ilander'
'Arto Valkonen'
'Martin Nieger'
'Maija Nissinen'
'Elisa Nauha'
'Kari Rissanen'
_publ_section_title
;
 Non-Centrosymmetric Tetrameric Assemblies of Tetramethylammonium Halides
 with Uranyl Salophen Complexes in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11473
_journal_page_last               11484
_journal_paper_doi               10.1021/ic101547r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '8(C34 H40 N2 O7 U), 9(C2 H3 N), 8(H2 O)'
_chemical_formula_sum            'C290 H363 N25 O64 U8'
_chemical_formula_weight         7127.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   26.1430(5)
_cell_length_b                   14.6744(2)
_cell_length_c                   18.7730(3)
_cell_measurement_reflns_used    215992
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     7201.8(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2008)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, et al., 2006)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83272
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.562
_exptl_absorpt_correction_T_max  0.6583
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs2002 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3526
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.891
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         12673
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0115P)²+66.1171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                9650
_reflns_number_total             12673
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic101547r_si_007.cif
_cod_data_source_block           8
_cod_database_code               4317315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.418917(12) 0.456546(18) 0.619747(15) 0.01732(9) Uani 1 1 d . . .
O1 O 0.4276(2) 0.3758(3) 0.6887(3) 0.0240(13) Uani 1 1 d . . .
O2 O 0.4069(2) 0.5370(3) 0.5506(3) 0.0249(13) Uani 1 1 d . . .
O3 O 0.5052(2) 0.4233(3) 0.5711(3) 0.0230(13) Uani 1 1 d D . .
H3OA H 0.497(3) 0.405(5) 0.531(2) 0.035 Uiso 1 1 d D . .
H3OB H 0.519(3) 0.474(3) 0.573(4) 0.035 Uiso 1 1 d D . .
O10 O 0.4025(2) 0.3440(3) 0.5398(3) 0.0254(13) Uani 1 1 d . . .
O15 O 0.4410(2) 0.2059(4) 0.4686(3) 0.0321(15) Uani 1 1 d . . .
O26 O 0.4680(2) 0.5613(3) 0.6771(3) 0.0236(13) Uani 1 1 d . . .
O31 O 0.5580(2) 0.6237(3) 0.7160(3) 0.0221(12) Uani 1 1 d . . .
N7 N 0.3248(3) 0.4147(5) 0.6225(3) 0.0249(17) Uani 1 1 d . . .
N23 N 0.3640(3) 0.5468(4) 0.7059(3) 0.0202(15) Uani 1 1 d . . .
C1 C 0.3112(3) 0.5536(5) 0.6878(4) 0.026(2) Uani 1 1 d . . .
C2 C 0.2795(4) 0.6246(6) 0.7096(5) 0.035(2) Uani 1 1 d . . .
H2 H 0.2923 0.6708 0.7403 0.042 Uiso 1 1 calc R . .
C3 C 0.2289(4) 0.6275(7) 0.6859(5) 0.040(2) Uani 1 1 d . . .
H3 H 0.2071 0.6751 0.7016 0.048 Uiso 1 1 calc R . .
C4 C 0.2105(4) 0.5634(6) 0.6411(5) 0.037(2) Uani 1 1 d . . .
H4 H 0.1759 0.5669 0.6256 0.045 Uiso 1 1 calc R . .
C5 C 0.2412(4) 0.4918(6) 0.6171(5) 0.035(2) Uani 1 1 d . . .
H5 H 0.2286 0.4485 0.5837 0.042 Uiso 1 1 calc R . .
C6 C 0.2915(3) 0.4862(6) 0.6439(4) 0.027(2) Uani 1 1 d . . .
C8 C 0.3076(3) 0.3329(6) 0.6147(4) 0.028(2) Uani 1 1 d . . .
H8 H 0.2735 0.3227 0.6301 0.034 Uiso 1 1 calc R . .
C9 C 0.3336(4) 0.2552(6) 0.5857(4) 0.028(2) Uani 1 1 d . . .
C10 C 0.3793(4) 0.2643(5) 0.5458(4) 0.028(2) Uani 1 1 d . . .
C11 C 0.3991(4) 0.1879(6) 0.5105(4) 0.029(2) Uani 1 1 d . . .
C12 C 0.3766(4) 0.1022(6) 0.5182(5) 0.040(3) Uani 1 1 d . . .
H12 H 0.3907 0.0503 0.4953 0.048 Uiso 1 1 calc R . .
C13 C 0.3329(4) 0.0946(6) 0.5601(5) 0.045(3) Uani 1 1 d . . .
H13 H 0.3179 0.0362 0.5667 0.054 Uiso 1 1 calc R . .
C14 C 0.3109(4) 0.1692(6) 0.5921(5) 0.036(2) Uani 1 1 d . . .
H14 H 0.2802 0.1624 0.6185 0.043 Uiso 1 1 calc R . .
C16 C 0.4610(4) 0.1340(6) 0.4232(5) 0.042(3) Uani 1 1 d . . .
H16A H 0.4336 0.1112 0.3913 0.050 Uiso 1 1 calc R . .
H16B H 0.4731 0.0825 0.4529 0.050 Uiso 1 1 calc R . .
C17 C 0.5045(4) 0.1703(6) 0.3796(5) 0.039(2) Uani 1 1 d U . .
H17 H 0.4921 0.2252 0.3531 0.047 Uiso 1 1 calc R . .
C18 C 0.5194(5) 0.0981(6) 0.3252(5) 0.051(2) Uani 1 1 d U . .
H18A H 0.5286 0.0410 0.3503 0.061 Uiso 1 1 calc R . .
H18B H 0.4898 0.0851 0.2937 0.061 Uiso 1 1 calc R . .
C19 C 0.5644(5) 0.1291(7) 0.2802(6) 0.058(3) Uani 1 1 d U . .
H19A H 0.5740 0.0795 0.2471 0.070 Uiso 1 1 calc R . .
H19B H 0.5539 0.1824 0.2513 0.070 Uiso 1 1 calc R . .
C20 C 0.6106(5) 0.1546(7) 0.3255(6) 0.062(3) Uani 1 1 d U . .
H20A H 0.6383 0.1772 0.2943 0.075 Uiso 1 1 calc R . .
H20B H 0.6234 0.0999 0.3508 0.075 Uiso 1 1 calc R . .
C21 C 0.5968(5) 0.2281(7) 0.3796(6) 0.061(3) Uani 1 1 d U . .
H21A H 0.5885 0.2855 0.3543 0.074 Uiso 1 1 calc R . .
H21B H 0.6265 0.2398 0.4112 0.074 Uiso 1 1 calc R . .
C22 C 0.5505(4) 0.1986(6) 0.4250(5) 0.045(2) Uani 1 1 d U . .
H22A H 0.5607 0.1468 0.4558 0.054 Uiso 1 1 calc R . .
H22B H 0.5404 0.2497 0.4563 0.054 Uiso 1 1 calc R . .
C24 C 0.3792(3) 0.5828(5) 0.7655(4) 0.0212(19) Uani 1 1 d . . .
H24 H 0.3530 0.6017 0.7970 0.025 Uiso 1 1 calc R . .
C25 C 0.4299(3) 0.5974(5) 0.7893(4) 0.0227(19) Uani 1 1 d . . .
C26 C 0.4724(3) 0.5921(5) 0.7427(4) 0.0209(18) Uani 1 1 d . . .
C27 C 0.5202(3) 0.6252(5) 0.7660(4) 0.0207(18) Uani 1 1 d . . .
C28 C 0.5259(4) 0.6576(5) 0.8348(4) 0.027(2) Uani 1 1 d . . .
H28 H 0.5583 0.6799 0.8501 0.032 Uiso 1 1 calc R . .
C29 C 0.4854(4) 0.6582(6) 0.8815(4) 0.032(2) Uani 1 1 d . . .
H29 H 0.4904 0.6782 0.9291 0.039 Uiso 1 1 calc R . .
C30 C 0.4380(4) 0.6299(5) 0.8596(4) 0.031(2) Uani 1 1 d . . .
H30 H 0.4101 0.6322 0.8918 0.038 Uiso 1 1 calc R . .
C32 C 0.6079(3) 0.6563(6) 0.7369(4) 0.0277(19) Uani 1 1 d U . .
H32A H 0.6218 0.6176 0.7756 0.033 Uiso 1 1 calc R . .
H32B H 0.6052 0.7195 0.7549 0.033 Uiso 1 1 calc R . .
C33 C 0.6433(3) 0.6534(6) 0.6731(5) 0.0272(17) Uani 1 1 d U . .
H33 H 0.6271 0.6889 0.6335 0.033 Uiso 1 1 calc R . .
C34 C 0.6523(4) 0.5562(6) 0.6474(5) 0.035(2) Uani 1 1 d U . .
H34A H 0.6193 0.5288 0.6326 0.042 Uiso 1 1 calc R . .
H34B H 0.6664 0.5192 0.6870 0.042 Uiso 1 1 calc R . .
C35 C 0.6898(4) 0.5551(6) 0.5842(5) 0.034(2) Uani 1 1 d U . .
H35A H 0.6968 0.4912 0.5705 0.041 Uiso 1 1 calc R . .
H35B H 0.6737 0.5859 0.5429 0.041 Uiso 1 1 calc R . .
C36 C 0.7397(4) 0.6020(6) 0.6021(5) 0.040(2) Uani 1 1 d U . .
H36A H 0.7581 0.5665 0.6390 0.047 Uiso 1 1 calc R . .
H36B H 0.7614 0.6041 0.5590 0.047 Uiso 1 1 calc R . .
C37 C 0.7309(4) 0.6974(7) 0.6287(5) 0.043(2) Uani 1 1 d U . .
H37A H 0.7164 0.7351 0.5899 0.052 Uiso 1 1 calc R . .
H37B H 0.7640 0.7246 0.6433 0.052 Uiso 1 1 calc R . .
C38 C 0.6945(4) 0.6975(7) 0.6919(5) 0.041(2) Uani 1 1 d U . .
H38A H 0.6887 0.7611 0.7075 0.049 Uiso 1 1 calc R . .
H38B H 0.7105 0.6640 0.7320 0.049 Uiso 1 1 calc R . .
U1A U 0.077316(12) 0.572861(19) 0.885547(16) 0.02080(9) Uani 1 1 d . . .
O1A O 0.0933(2) 0.4990(4) 0.9575(3) 0.0268(13) Uani 1 1 d . . .
O2A O 0.0652(2) 0.6456(3) 0.8115(3) 0.0241(13) Uani 1 1 d . . .
O3A O -0.0136(2) 0.5757(4) 0.9259(3) 0.0237(13) Uani 1 1 d D . .
H3AA H -0.027(3) 0.524(3) 0.930(5) 0.036 Uiso 1 1 d D . .
H3AB H -0.010(3) 0.591(6) 0.9682(17) 0.036 Uiso 1 1 d D . .
O10A O 0.0411(2) 0.4531(4) 0.8288(3) 0.0239(13) Uani 1 1 d . . .
O15A O -0.0462(2) 0.3923(4) 0.7761(3) 0.0273(14) Uani 1 1 d . . .
O26A O 0.0801(2) 0.6937(4) 0.9616(3) 0.0266(14) Uani 1 1 d . . .
O31A O 0.0350(2) 0.8168(4) 1.0415(3) 0.0309(14) Uani 1 1 d . . .
N7A N 0.1436(3) 0.4911(5) 0.8093(4) 0.0277(17) Uani 1 1 d . . .
N23A N 0.1660(3) 0.6399(5) 0.8897(4) 0.0297(18) Uani 1 1 d . . .
C1A C 0.2060(3) 0.5784(6) 0.8764(5) 0.033(2) Uani 1 1 d U . .
C2A C 0.2552(3) 0.5864(7) 0.9069(5) 0.042(2) Uani 1 1 d U . .
H2A H 0.2633 0.6382 0.9351 0.051 Uiso 1 1 calc R . .
C3A C 0.2911(4) 0.5206(7) 0.8964(6) 0.049(2) Uani 1 1 d U . .
H3A H 0.3236 0.5263 0.9189 0.059 Uiso 1 1 calc R . .
C4A C 0.2815(4) 0.4465(7) 0.8541(6) 0.049(2) Uani 1 1 d U . .
H4A H 0.3078 0.4031 0.8458 0.059 Uiso 1 1 calc R . .
C5A C 0.2331(4) 0.4347(7) 0.8231(6) 0.046(2) Uani 1 1 d U . .
H5A H 0.2260 0.3828 0.7944 0.055 Uiso 1 1 calc R . .
C6A C 0.1957(3) 0.4999(6) 0.8351(5) 0.033(2) Uani 1 1 d U . .
C8A C 0.1346(4) 0.4475(5) 0.7504(5) 0.031(2) Uani 1 1 d . . .
H8A H 0.1638 0.4303 0.7236 0.037 Uiso 1 1 calc R . .
C9A C 0.0856(4) 0.4219(5) 0.7208(4) 0.028(2) Uani 1 1 d . . .
C10A C 0.0402(3) 0.4243(5) 0.7619(4) 0.0226(19) Uani 1 1 d . . .
C11A C -0.0052(3) 0.3891(5) 0.7319(4) 0.025(2) Uani 1 1 d . . .
C12A C -0.0058(4) 0.3557(5) 0.6625(4) 0.032(2) Uani 1 1 d . . .
H12A H -0.0368 0.3327 0.6428 0.038 Uiso 1 1 calc R . .
C13A C 0.0385(4) 0.3557(6) 0.6219(5) 0.039(3) Uani 1 1 d . . .
H13A H 0.0376 0.3338 0.5743 0.047 Uiso 1 1 calc R . .
C14A C 0.0833(4) 0.3874(5) 0.6505(5) 0.034(2) Uani 1 1 d . . .
H14A H 0.1135 0.3862 0.6226 0.041 Uiso 1 1 calc R . .
C16A C -0.0960(4) 0.3767(6) 0.7462(5) 0.032(2) Uani 1 1 d . . .
H16C H -0.1003 0.3112 0.7348 0.039 Uiso 1 1 calc R . .
H16D H -0.1002 0.4121 0.7017 0.039 Uiso 1 1 calc R . .
C17A C -0.1353(3) 0.4059(6) 0.8000(4) 0.028(2) Uani 1 1 d . . .
H17A H -0.1246 0.4663 0.8199 0.034 Uiso 1 1 calc R . .
C18A C -0.1393(3) 0.3383(6) 0.8616(5) 0.034(2) Uani 1 1 d . . .
H18C H -0.1060 0.3349 0.8868 0.041 Uiso 1 1 calc R . .
H18D H -0.1471 0.2770 0.8424 0.041 Uiso 1 1 calc R . .
C19A C -0.1809(4) 0.3657(8) 0.9144(5) 0.048(3) Uani 1 1 d . . .
H19C H -0.1841 0.3176 0.9510 0.057 Uiso 1 1 calc R . .
H19D H -0.1704 0.4227 0.9387 0.057 Uiso 1 1 calc R . .
C20A C -0.2326(4) 0.3803(6) 0.8787(5) 0.038(2) Uani 1 1 d . . .
H20C H -0.2456 0.3214 0.8604 0.045 Uiso 1 1 calc R . .
H20D H -0.2573 0.4036 0.9142 0.045 Uiso 1 1 calc R . .
C21A C -0.2285(4) 0.4472(7) 0.8181(5) 0.046(3) Uani 1 1 d . . .
H21C H -0.2195 0.5080 0.8373 0.056 Uiso 1 1 calc R . .
H21D H -0.2620 0.4522 0.7937 0.056 Uiso 1 1 calc R . .
C22A C -0.1874(4) 0.4174(7) 0.7636(5) 0.040(2) Uani 1 1 d . . .
H22C H -0.1977 0.3591 0.7414 0.048 Uiso 1 1 calc R . .
H22D H -0.1848 0.4639 0.7256 0.048 Uiso 1 1 calc R . .
C24A C 0.1780(3) 0.7262(6) 0.8983(4) 0.031(2) Uani 1 1 d . . .
H24A H 0.2111 0.7441 0.8829 0.037 Uiso 1 1 calc R . .
C25A C 0.1469(4) 0.7955(6) 0.9281(4) 0.030(2) Uani 1 1 d . . .
C26A C 0.1010(3) 0.7754(6) 0.9628(4) 0.027(2) Uani 1 1 d . . .
C27A C 0.0770(3) 0.8441(6) 1.0046(4) 0.028(2) Uani 1 1 d . . .
C28A C 0.0971(4) 0.9318(6) 1.0048(5) 0.037(2) Uani 1 1 d . . .
H28A H 0.0805 0.9780 1.0315 0.044 Uiso 1 1 calc R . .
C29A C 0.1413(4) 0.9532(7) 0.9666(5) 0.039(2) Uani 1 1 d . . .
H29A H 0.1534 1.0142 0.9652 0.047 Uiso 1 1 calc R . .
C30A C 0.1667(4) 0.8868(6) 0.9315(5) 0.034(2) Uani 1 1 d . . .
H30A H 0.1981 0.9007 0.9087 0.041 Uiso 1 1 calc R . .
C32A C 0.0148(4) 0.8779(5) 1.0944(5) 0.034(2) Uani 1 1 d . . .
H32C H 0.0000 0.9324 1.0711 0.041 Uiso 1 1 calc R . .
H32D H 0.0425 0.8980 1.1270 0.041 Uiso 1 1 calc R . .
C33A C -0.0257(3) 0.8284(5) 1.1355(4) 0.025(2) Uani 1 1 d . . .
H33A H -0.0106 0.7709 1.1548 0.031 Uiso 1 1 calc R . .
C34A C -0.0720(4) 0.8038(6) 1.0898(5) 0.033(2) Uani 1 1 d . . .
H34C H -0.0861 0.8598 1.0678 0.039 Uiso 1 1 calc R . .
H34D H -0.0612 0.7624 1.0510 0.039 Uiso 1 1 calc R . .
C35A C -0.1127(4) 0.7583(6) 1.1330(5) 0.038(2) Uani 1 1 d . . .
H35C H -0.0996 0.6990 1.1504 0.046 Uiso 1 1 calc R . .
H35D H -0.1427 0.7460 1.1019 0.046 Uiso 1 1 calc R . .
C36A C -0.1301(4) 0.8153(7) 1.1969(5) 0.042(2) Uani 1 1 d . . .
H36C H -0.1476 0.8711 1.1799 0.050 Uiso 1 1 calc R . .
H36D H -0.1547 0.7798 1.2257 0.050 Uiso 1 1 calc R . .
C37A C -0.0842(4) 0.8412(6) 1.2426(5) 0.040(2) Uani 1 1 d . . .
H37C H -0.0698 0.7857 1.2650 0.048 Uiso 1 1 calc R . .
H37D H -0.0954 0.8827 1.2811 0.048 Uiso 1 1 calc R . .
C38A C -0.0429(4) 0.8879(6) 1.1987(5) 0.034(2) Uani 1 1 d . . .
H38C H -0.0130 0.9011 1.2296 0.041 Uiso 1 1 calc R . .
H38D H -0.0562 0.9466 1.1804 0.041 Uiso 1 1 calc R . .
N39 N 0.6995(3) 0.2983(6) 0.6614(5) 0.051(2) Uani 1 1 d D . .
C40 C 0.6654(3) 0.3132(6) 0.6286(5) 0.037(2) Uani 1 1 d D . .
C41 C 0.6195(4) 0.3325(7) 0.5833(6) 0.064(4) Uani 1 1 d D . .
H41A H 0.6245 0.3902 0.5580 0.096 Uiso 1 1 calc R . .
H41B H 0.5891 0.3369 0.6135 0.096 Uiso 1 1 calc R . .
H41C H 0.6149 0.2832 0.5487 0.096 Uiso 1 1 calc R . .
O42 O 0.0108(3) 0.6177(4) 1.0591(3) 0.0386(17) Uani 1 1 d D . .
H42A H 0.032(3) 0.659(5) 1.050(3) 0.058 Uiso 1 1 d D . .
H42B H 0.006(3) 0.609(6) 1.1029(15) 0.058 Uiso 1 1 d D . .
O43 O 0.5319(3) 0.5987(4) 0.5639(3) 0.0357(16) Uani 1 1 d D . .
H43A H 0.555(2) 0.635(5) 0.550(3) 0.054 Uiso 1 1 d D . .
H43B H 0.512(3) 0.625(6) 0.593(4) 0.054 Uiso 1 1 d D . .
N44 N 0.1848(6) 0.3023(9) 0.5448(8) 0.055(3) Uiso 0.60 1 d PD A 1
C45 C 0.1760(8) 0.2292(9) 0.5418(10) 0.057(4) Uiso 0.60 1 d PD A 1
C46 C 0.1758(10) 0.1307(10) 0.5205(12) 0.087(6) Uiso 0.60 1 d PD A 1
H46A H 0.1524 0.0968 0.5514 0.130 Uiso 0.60 1 calc PR A 1
H46B H 0.2104 0.1058 0.5252 0.130 Uiso 0.60 1 calc PR A 1
H46C H 0.1643 0.1252 0.4709 0.130 Uiso 0.60 1 calc PR A 1
N44B N 0.1916(8) 0.2415(14) 0.6505(11) 0.055(3) Uiso 0.40 1 d PD B 2
C45B C 0.1661(10) 0.2069(17) 0.6123(14) 0.057(4) Uiso 0.40 1 d PD B 2
C46B C 0.1317(8) 0.1505(19) 0.5659(14) 0.087(6) Uiso 0.40 1 d PD B 2
H46D H 0.1429 0.0867 0.5675 0.130 Uiso 0.40 1 calc PR B 2
H46E H 0.1334 0.1728 0.5168 0.130 Uiso 0.40 1 calc PR B 2
H46F H 0.0965 0.1549 0.5831 0.130 Uiso 0.40 1 calc PR B 2
N47 N 0.6569(8) 0.1541(16) 0.5001(12) 0.055(3) Uiso 0.25 1 d PRD . .
C48 C 0.6783(8) 0.2151(16) 0.4860(11) 0.057(4) Uiso 0.25 1 d PRD . .
C49 C 0.7058(8) 0.3016(17) 0.4675(11) 0.087(6) Uiso 0.25 1 d PRD . .
H49A H 0.6985 0.3178 0.4179 0.130 Uiso 0.25 1 calc PR . .
H49B H 0.7427 0.2927 0.4738 0.130 Uiso 0.25 1 calc PR . .
H49C H 0.6943 0.3507 0.4989 0.130 Uiso 0.25 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
O1 U1 O2 177.2(3) . . ?
O1 U1 O26 92.1(2) . . ?
O2 U1 O26 89.6(2) . . ?
O1 U1 O10 91.1(2) . . ?
O2 U1 O10 88.2(2) . . ?
O26 U1 O10 155.5(2) . . ?
O1 U1 O3 91.4(2) . . ?
O2 U1 O3 91.1(2) . . ?
O26 U1 O3 78.2(2) . . ?
O10 U1 O3 77.5(2) . . ?
O1 U1 N7 86.8(2) . . ?
O2 U1 N7 90.5(2) . . ?
O26 U1 N7 134.4(2) . . ?
O10 U1 N7 70.0(2) . . ?
O3 U1 N7 147.4(2) . . ?
O1 U1 N23 87.4(2) . . ?
O2 U1 N23 91.1(2) . . ?
O26 U1 N23 70.4(2) . . ?
O10 U1 N23 134.0(2) . . ?
O3 U1 N23 148.5(2) . . ?
N7 U1 N23 64.0(2) . . ?
U1 O3 H3OA 100(6) . . ?
U1 O3 H3OB 101(6) . . ?
H3OA O3 H3OB 116(4) . . ?
C10 O10 U1 132.2(5) . . ?
C11 O15 C16 119.0(7) . . ?
C26 O26 U1 136.2(5) . . ?
C27 O31 C32 117.6(6) . . ?
C8 N7 C6 120.3(8) . . ?
C8 N7 U1 124.1(6) . . ?
C6 N7 U1 115.0(5) . . ?
C24 N23 C1 118.0(7) . . ?
C24 N23 U1 126.1(5) . . ?
C1 N23 U1 115.8(5) . . ?
C6 C1 C2 119.2(9) . . ?
C6 C1 N23 116.8(7) . . ?
C2 C1 N23 124.0(8) . . ?
C3 C2 C1 119.5(9) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.4(9) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.7(9) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 121.1(8) . . ?
C1 C6 N7 117.9(8) . . ?
C5 C6 N7 120.9(8) . . ?
N7 C8 C9 128.0(9) . . ?
N7 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
C14 C9 C10 119.2(8) . . ?
C14 C9 C8 118.7(9) . . ?
C10 C9 C8 121.9(7) . . ?
O10 C10 C11 119.7(8) . . ?
O10 C10 C9 121.0(8) . . ?
C11 C10 C9 119.3(7) . . ?
O15 C11 C12 124.6(8) . . ?
O15 C11 C10 114.4(7) . . ?
C12 C11 C10 120.9(9) . . ?
C13 C12 C11 118.5(9) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 121.8(9) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 120.1(10) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O15 C16 C17 109.6(7) . . ?
O15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
O15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 108.4(8) . . ?
C16 C17 C22 112.8(8) . . ?
C18 C17 C22 111.1(9) . . ?
C16 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C22 C17 H17 108.1 . . ?
C19 C18 C17 111.4(8) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 112.2(9) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 110.8(10) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.0(9) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 C21 112.6(8) . . ?
C17 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C17 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N23 C24 C25 128.2(8) . . ?
N23 C24 H24 115.9 . . ?
C25 C24 H24 115.9 . . ?
C24 C25 C30 118.8(8) . . ?
C24 C25 C26 122.1(7) . . ?
C30 C25 C26 118.6(8) . . ?
O26 C26 C27 118.7(7) . . ?
O26 C26 C25 122.1(8) . . ?
C27 C26 C25 119.0(7) . . ?
O31 C27 C28 124.9(7) . . ?
O31 C27 C26 115.2(7) . . ?
C28 C27 C26 120.0(8) . . ?
C29 C28 C27 121.1(8) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.8(9) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
O31 C32 C33 109.2(6) . . ?
O31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 C34 111.8(7) . . ?
C32 C33 C38 110.1(7) . . ?
C34 C33 C38 109.4(7) . . ?
C32 C33 H33 108.5 . . ?
C34 C33 H33 108.5 . . ?
C38 C33 H33 108.5 . . ?
C33 C34 C35 110.7(7) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 112.1(8) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 111.4(8) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 110.9(8) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C33 111.8(8) . . ?
C37 C38 H38A 109.3 . . ?
C33 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C33 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
O1A U1A O2A 176.5(3) . . ?
O1A U1A O10A 88.8(2) . . ?
O2A U1A O10A 91.5(2) . . ?
O1A U1A O26A 89.5(2) . . ?
O2A U1A O26A 91.6(2) . . ?
O10A U1A O26A 155.9(2) . . ?
O1A U1A O3A 90.0(2) . . ?
O2A U1A O3A 93.5(2) . . ?
O10A U1A O3A 76.1(2) . . ?
O26A U1A O3A 79.9(2) . . ?
O1A U1A N23A 90.1(2) . . ?
O2A U1A N23A 87.1(2) . . ?
O10A U1A N23A 134.5(2) . . ?
O26A U1A N23A 69.5(2) . . ?
O3A U1A N23A 149.4(2) . . ?
O1A U1A N7A 89.0(2) . . ?
O2A U1A N7A 87.8(2) . . ?
O10A U1A N7A 69.8(2) . . ?
O26A U1A N7A 134.3(2) . . ?
O3A U1A N7A 145.8(2) . . ?
N23A U1A N7A 64.8(2) . . ?
U1A O3A H3AA 114(6) . . ?
U1A O3A H3AB 100(6) . . ?
H3AA O3A H3AB 102(8) . . ?
C10A O10A U1A 134.4(5) . . ?
C11A O15A C16A 118.3(6) . . ?
C26A O26A U1A 137.0(5) . . ?
C27A O31A C32A 117.9(6) . . ?
C8A N7A C6A 119.6(8) . . ?
C8A N7A U1A 126.1(6) . . ?
C6A N7A U1A 114.2(6) . . ?
C24A N23A C1A 117.7(8) . . ?
C24A N23A U1A 126.8(6) . . ?
C1A N23A U1A 115.4(6) . . ?
N23A C1A C2A 123.5(9) . . ?
N23A C1A C6A 118.8(8) . . ?
C2A C1A C6A 117.4(9) . . ?
C3A C2A C1A 120.8(11) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C2A C3A C4A 121.5(11) . . ?
C2A C3A H3A 119.3 . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A C5A 120.1(10) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C6A C5A C4A 118.8(10) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A C1A 121.3(9) . . ?
C5A C6A N7A 123.1(9) . . ?
C1A C6A N7A 115.5(8) . . ?
N7A C8A C9A 127.8(8) . . ?
N7A C8A H8A 116.1 . . ?
C9A C8A H8A 116.1 . . ?
C14A C9A C10A 118.9(9) . . ?
C14A C9A C8A 119.1(8) . . ?
C10A C9A C8A 121.8(8) . . ?
O10A C10A C11A 120.5(8) . . ?
O10A C10A C9A 120.8(8) . . ?
C11A C10A C9A 118.6(8) . . ?
O15A C11A C12A 125.2(8) . . ?
O15A C11A C10A 114.2(7) . . ?
C12A C11A C10A 120.7(8) . . ?
C13A C12A C11A 120.5(9) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C14A C13A C12A 119.9(8) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C9A 121.4(9) . . ?
C13A C14A H14A 119.3 . . ?
C9A C14A H14A 119.3 . . ?
O15A C16A C17A 108.2(7) . . ?
O15A C16A H16C 110.1 . . ?
C17A C16A H16C 110.1 . . ?
O15A C16A H16D 110.1 . . ?
C17A C16A H16D 110.1 . . ?
H16C C16A H16D 108.4 . . ?
C16A C17A C18A 111.9(7) . . ?
C16A C17A C22A 109.9(7) . . ?
C18A C17A C22A 110.1(7) . . ?
C16A C17A H17A 108.3 . . ?
C18A C17A H17A 108.3 . . ?
C22A C17A H17A 108.3 . . ?
C17A C18A C19A 111.8(8) . . ?
C17A C18A H18C 109.3 . . ?
C19A C18A H18C 109.3 . . ?
C17A C18A H18D 109.3 . . ?
C19A C18A H18D 109.3 . . ?
H18C C18A H18D 107.9 . . ?
C20A C19A C18A 112.6(8) . . ?
C20A C19A H19C 109.1 . . ?
C18A C19A H19C 109.1 . . ?
C20A C19A H19D 109.1 . . ?
C18A C19A H19D 109.1 . . ?
H19C C19A H19D 107.8 . . ?
C21A C20A C19A 110.9(8) . . ?
C21A C20A H20C 109.5 . . ?
C19A C20A H20C 109.5 . . ?
C21A C20A H20D 109.5 . . ?
C19A C20A H20D 109.5 . . ?
H20C C20A H20D 108.0 . . ?
C20A C21A C22A 111.6(8) . . ?
C20A C21A H21C 109.3 . . ?
C22A C21A H21C 109.3 . . ?
C20A C21A H21D 109.3 . . ?
C22A C21A H21D 109.3 . . ?
H21C C21A H21D 108.0 . . ?
C17A C22A C21A 110.8(7) . . ?
C17A C22A H22C 109.5 . . ?
C21A C22A H22C 109.5 . . ?
C17A C22A H22D 109.5 . . ?
C21A C22A H22D 109.5 . . ?
H22C C22A H22D 108.1 . . ?
N23A C24A C25A 127.1(8) . . ?
N23A C24A H24A 116.5 . . ?
C25A C24A H24A 116.5 . . ?
C26A C25A C24A 121.7(8) . . ?
C26A C25A C30A 119.1(9) . . ?
C24A C25A C30A 118.6(9) . . ?
O26A C26A C25A 122.8(8) . . ?
O26A C26A C27A 118.0(8) . . ?
C25A C26A C27A 119.1(8) . . ?
O31A C27A C28A 125.1(8) . . ?
O31A C27A C26A 115.5(7) . . ?
C28A C27A C26A 119.4(9) . . ?
C27A C28A C29A 121.2(9) . . ?
C27A C28A H28A 119.4 . . ?
C29A C28A H28A 119.4 . . ?
C30A C29A C28A 119.8(9) . . ?
C30A C29A H29A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
C29A C30A C25A 121.0(9) . . ?
C29A C30A H30A 119.5 . . ?
C25A C30A H30A 119.5 . . ?
O31A C32A C33A 108.4(6) . . ?
O31A C32A H32C 110.0 . . ?
C33A C32A H32C 110.0 . . ?
O31A C32A H32D 110.0 . . ?
C33A C32A H32D 110.0 . . ?
H32C C32A H32D 108.4 . . ?
C32A C33A C34A 112.7(7) . . ?
C32A C33A C38A 109.3(7) . . ?
C34A C33A C38A 109.5(8) . . ?
C32A C33A H33A 108.4 . . ?
C34A C33A H33A 108.4 . . ?
C38A C33A H33A 108.4 . . ?
C35A C34A C33A 111.4(7) . . ?
C35A C34A H34C 109.3 . . ?
C33A C34A H34C 109.3 . . ?
C35A C34A H34D 109.3 . . ?
C33A C34A H34D 109.3 . . ?
H34C C34A H34D 108.0 . . ?
C34A C35A C36A 113.2(8) . . ?
C34A C35A H35C 108.9 . . ?
C36A C35A H35C 108.9 . . ?
C34A C35A H35D 108.9 . . ?
C36A C35A H35D 108.9 . . ?
H35C C35A H35D 107.7 . . ?
C37A C36A C35A 110.0(8) . . ?
C37A C36A H36C 109.7 . . ?
C35A C36A H36C 109.7 . . ?
C37A C36A H36D 109.7 . . ?
C35A C36A H36D 109.7 . . ?
H36C C36A H36D 108.2 . . ?
C36A C37A C38A 111.5(8) . . ?
C36A C37A H37C 109.3 . . ?
C38A C37A H37C 109.3 . . ?
C36A C37A H37D 109.3 . . ?
C38A C37A H37D 109.3 . . ?
H37C C37A H37D 108.0 . . ?
C37A C38A C33A 111.8(7) . . ?
C37A C38A H38C 109.3 . . ?
C33A C38A H38C 109.3 . . ?
C37A C38A H38D 109.3 . . ?
C33A C38A H38D 109.3 . . ?
H38C C38A H38D 107.9 . . ?
N39 C40 C41 179.1(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A O42 H42B 114(4) . . ?
H43A O43 H43B 111(9) . . ?
N44 C45 C46 163(2) . . ?
N44B C45B C46B 173(3) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
N47 C48 C49 177.57(7) . . ?
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 . . ?
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
U1 O1 1.769(5) . ?
U1 O2 1.782(5) . ?
U1 O26 2.270(5) . ?
U1 O10 2.272(5) . ?
U1 O3 2.487(6) . ?
U1 N7 2.537(7) . ?
U1 N23 2.540(6) . ?
O3 H3OA 0.83(5) . ?
O3 H3OB 0.82(5) . ?
O10 C10 1.323(9) . ?
O15 C11 1.379(10) . ?
O15 C16 1.455(10) . ?
O26 C26 1.317(9) . ?
O31 C27 1.368(9) . ?
O31 C32 1.440(9) . ?
N7 C8 1.291(10) . ?
N7 C6 1.422(11) . ?
N23 C24 1.297(10) . ?
N23 C1 1.424(11) . ?
C1 C6 1.385(12) . ?
C1 C2 1.395(12) . ?
C2 C3 1.394(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.349(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(12) . ?
C5 H5 0.9500 . ?
C8 C9 1.436(12) . ?
C8 H8 0.9500 . ?
C9 C14 1.400(11) . ?
C9 C10 1.420(13) . ?
C10 C11 1.402(12) . ?
C11 C12 1.397(12) . ?
C12 C13 1.395(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.503(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(12) . ?
C17 C22 1.527(14) . ?
C17 H17 1.0000 . ?
C18 C19 1.521(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.52(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.545(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.413(12) . ?
C24 H24 0.9500 . ?
C25 C30 1.416(11) . ?
C25 C26 1.419(11) . ?
C26 C27 1.409(11) . ?
C27 C28 1.383(11) . ?
C28 C29 1.380(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.518(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(11) . ?
C33 C38 1.529(12) . ?
C33 H33 1.0000 . ?
C34 C35 1.544(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.524(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
U1A O1A 1.779(5) . ?
U1A O2A 1.780(5) . ?
U1A O10A 2.260(5) . ?
U1A O26A 2.278(5) . ?
U1A O3A 2.497(6) . ?
U1A N23A 2.520(7) . ?
U1A N7A 2.553(7) . ?
O3A H3AA 0.84(5) . ?
O3A H3AB 0.83(5) . ?
O10A C10A 1.326(9) . ?
O15A C11A 1.360(10) . ?
O15A C16A 1.433(10) . ?
O26A C26A 1.317(9) . ?
O31A C27A 1.363(10) . ?
O31A C32A 1.440(10) . ?
N7A C8A 1.298(11) . ?
N7A C6A 1.450(11) . ?
N23A C24A 1.314(11) . ?
N23A C1A 1.404(11) . ?
C1A C2A 1.410(13) . ?
C1A C6A 1.413(13) . ?
C2A C3A 1.362(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.368(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.403(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.387(13) . ?
C5A H5A 0.9500 . ?
C8A C9A 1.443(13) . ?
C8A H8A 0.9500 . ?
C9A C14A 1.414(12) . ?
C9A C10A 1.420(12) . ?
C10A C11A 1.408(12) . ?
C11A C12A 1.393(11) . ?
C12A C13A 1.389(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.368(14) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C16A C17A 1.508(12) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.528(11) . ?
C17A C22A 1.531(12) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.529(13) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.521(13) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.506(13) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.549(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C24A C25A 1.419(13) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.400(12) . ?
C25A C30A 1.437(12) . ?
C26A C27A 1.424(12) . ?
C27A C28A 1.390(12) . ?
C28A C29A 1.399(13) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.352(13) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C32A C33A 1.501(12) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.523(11) . ?
C33A C38A 1.542(11) . ?
C33A H33A 1.0000 . ?
C34A C35A 1.499(13) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.533(12) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.520(13) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.524(13) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
N39 C40 1.102(7) . ?
C40 C41 1.493(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O42 H42A 0.83(5) . ?
O42 H42B 0.84(5) . ?
O43 H43A 0.84(5) . ?
O43 H43B 0.84(5) . ?
N44 C45 1.098(9) . ?
C45 C46 1.499(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N44B C45B 1.101(9) . ?
C45B C46B 1.496(9) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
N47 C48 1.0888 . ?
C48 C49 1.5008(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
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
O3 H3OA O43 0.83(5) 1.93(3) 2.729(8) 161(8) 3_666
O3 H3OB O43 0.82(5) 1.87(3) 2.670(8) 164(8) .
O3A H3AA O42 0.84(5) 2.13(6) 2.853(8) 145(8) 3_567
O3A H3AB O42 0.83(5) 1.83(3) 2.651(8) 170(9) .
O42 H42A O26A 0.83(5) 2.15(5) 2.812(8) 136(6) .
O42 H42A O31A 0.83(5) 2.32(7) 3.007(8) 140(9) .
O42 H42B O10A 0.84(5) 2.01(4) 2.716(8) 141(6) 3_567
O42 H42B O15A 0.84(5) 2.49(5) 3.228(8) 146(7) 3_567
O43 H43A O10 0.84(5) 2.05(5) 2.734(8) 138(6) 3_666
O43 H43A O15 0.84(5) 2.37(7) 3.017(8) 134(9) 3_666
O43 H43B O26 0.84(5) 2.18(8) 2.764(8) 127(9) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 U1 O10 C10 34.3(8) . . . . ?
O2 U1 O10 C10 -143.0(8) . . . . ?
O26 U1 O10 C10 131.9(7) . . . . ?
O3 U1 O10 C10 125.5(8) . . . . ?
N7 U1 O10 C10 -51.8(7) . . . . ?
N23 U1 O10 C10 -53.1(8) . . . . ?
O1 U1 O26 C26 -44.7(7) . . . . ?
O2 U1 O26 C26 133.1(7) . . . . ?
O10 U1 O26 C26 -142.1(7) . . . . ?
O3 U1 O26 C26 -135.7(7) . . . . ?
N7 U1 O26 C26 42.8(8) . . . . ?
N23 U1 O26 C26 41.8(7) . . . . ?
O1 U1 N7 C8 -55.7(6) . . . . ?
O2 U1 N7 C8 124.6(6) . . . . ?
O26 U1 N7 C8 -145.5(5) . . . . ?
O10 U1 N7 C8 36.7(6) . . . . ?
O3 U1 N7 C8 31.8(8) . . . . ?
N23 U1 N7 C8 -144.4(6) . . . . ?
O1 U1 N7 C6 115.3(5) . . . . ?
O2 U1 N7 C6 -64.4(5) . . . . ?
O26 U1 N7 C6 25.6(6) . . . . ?
O10 U1 N7 C6 -152.3(5) . . . . ?
O3 U1 N7 C6 -157.1(4) . . . . ?
N23 U1 N7 C6 26.7(5) . . . . ?
O1 U1 N23 C24 62.8(6) . . . . ?
O2 U1 N23 C24 -119.6(6) . . . . ?
O26 U1 N23 C24 -30.4(6) . . . . ?
O10 U1 N23 C24 151.8(5) . . . . ?
O3 U1 N23 C24 -25.6(8) . . . . ?
N7 U1 N23 C24 150.5(6) . . . . ?
O1 U1 N23 C1 -113.7(5) . . . . ?
O2 U1 N23 C1 63.9(5) . . . . ?
O26 U1 N23 C1 153.1(5) . . . . ?
O10 U1 N23 C1 -24.7(6) . . . . ?
O3 U1 N23 C1 157.9(4) . . . . ?
N7 U1 N23 C1 -26.0(5) . . . . ?
C24 N23 C1 C6 -153.1(7) . . . . ?
U1 N23 C1 C6 23.7(8) . . . . ?
C24 N23 C1 C2 29.0(11) . . . . ?
U1 N23 C1 C2 -154.2(7) . . . . ?
C6 C1 C2 C3 -1.1(13) . . . . ?
N23 C1 C2 C3 176.7(8) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C2 C3 C4 C5 0.3(14) . . . . ?
C3 C4 C5 C6 3.1(13) . . . . ?
C2 C1 C6 C5 4.6(12) . . . . ?
N23 C1 C6 C5 -173.3(7) . . . . ?
C2 C1 C6 N7 179.9(7) . . . . ?
N23 C1 C6 N7 1.9(11) . . . . ?
C4 C5 C6 C1 -5.5(12) . . . . ?
C4 C5 C6 N7 179.3(7) . . . . ?
C8 N7 C6 C1 144.9(8) . . . . ?
U1 N7 C6 C1 -26.5(8) . . . . ?
C8 N7 C6 C5 -39.8(11) . . . . ?
U1 N7 C6 C5 148.8(6) . . . . ?
C6 N7 C8 C9 172.0(7) . . . . ?
U1 N7 C8 C9 -17.4(11) . . . . ?
N7 C8 C9 C14 170.3(8) . . . . ?
N7 C8 C9 C10 -15.1(13) . . . . ?
U1 O10 C10 C11 -139.8(7) . . . . ?
U1 O10 C10 C9 42.3(11) . . . . ?
C14 C9 C10 O10 -178.6(7) . . . . ?
C8 C9 C10 O10 6.8(12) . . . . ?
C14 C9 C10 C11 3.4(12) . . . . ?
C8 C9 C10 C11 -171.1(8) . . . . ?
C16 O15 C11 C12 6.4(13) . . . . ?
C16 O15 C11 C10 -173.0(7) . . . . ?
O10 C10 C11 O15 -3.1(11) . . . . ?
C9 C10 C11 O15 174.8(7) . . . . ?
O10 C10 C11 C12 177.5(8) . . . . ?
C9 C10 C11 C12 -4.6(13) . . . . ?
O15 C11 C12 C13 -177.3(8) . . . . ?
C10 C11 C12 C13 2.0(14) . . . . ?
C11 C12 C13 C14 1.8(15) . . . . ?
C12 C13 C14 C9 -2.9(14) . . . . ?
C10 C9 C14 C13 0.2(13) . . . . ?
C8 C9 C14 C13 175.0(8) . . . . ?
C11 O15 C16 C17 176.8(8) . . . . ?
O15 C16 C17 C18 -171.8(8) . . . . ?
O15 C16 C17 C22 64.7(10) . . . . ?
C16 C17 C18 C19 -178.4(9) . . . . ?
C22 C17 C18 C19 -53.9(11) . . . . ?
C17 C18 C19 C20 56.3(12) . . . . ?
C18 C19 C20 C21 -56.3(12) . . . . ?
C19 C20 C21 C22 54.2(13) . . . . ?
C16 C17 C22 C21 175.1(8) . . . . ?
C18 C17 C22 C21 53.1(11) . . . . ?
C20 C21 C22 C17 -53.5(13) . . . . ?
C1 N23 C24 C25 -169.1(7) . . . . ?
U1 N23 C24 C25 14.5(11) . . . . ?
N23 C24 C25 C30 -174.0(7) . . . . ?
N23 C24 C25 C26 14.4(12) . . . . ?
U1 O26 C26 C27 151.3(6) . . . . ?
U1 O26 C26 C25 -32.1(11) . . . . ?
C24 C25 C26 O26 -9.4(11) . . . . ?
C30 C25 C26 O26 179.0(7) . . . . ?
C24 C25 C26 C27 167.1(7) . . . . ?
C30 C25 C26 C27 -4.5(11) . . . . ?
C32 O31 C27 C28 1.5(11) . . . . ?
C32 O31 C27 C26 -179.6(7) . . . . ?
O26 C26 C27 O31 1.4(10) . . . . ?
C25 C26 C27 O31 -175.3(7) . . . . ?
O26 C26 C27 C28 -179.7(7) . . . . ?
C25 C26 C27 C28 3.6(11) . . . . ?
O31 C27 C28 C29 178.8(8) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C30 -2.7(13) . . . . ?
C28 C29 C30 C25 1.7(13) . . . . ?
C24 C25 C30 C29 -170.0(8) . . . . ?
C26 C25 C30 C29 1.9(12) . . . . ?
C27 O31 C32 C33 -177.1(7) . . . . ?
O31 C32 C33 C34 -64.4(9) . . . . ?
O31 C32 C33 C38 173.7(7) . . . . ?
C32 C33 C34 C35 -178.1(7) . . . . ?
C38 C33 C34 C35 -55.8(10) . . . . ?
C33 C34 C35 C36 55.2(10) . . . . ?
C34 C35 C36 C37 -54.5(11) . . . . ?
C35 C36 C37 C38 55.0(11) . . . . ?
C36 C37 C38 C33 -57.3(11) . . . . ?
C32 C33 C38 C37 -179.1(8) . . . . ?
C34 C33 C38 C37 57.6(11) . . . . ?
O1A U1A O10A C10A -139.5(7) . . . . ?
O2A U1A O10A C10A 37.0(7) . . . . ?
O26A U1A O10A C10A 134.3(7) . . . . ?
O3A U1A O10A C10A 130.2(7) . . . . ?
N23A U1A O10A C10A -50.4(8) . . . . ?
N7A U1A O10A C10A -50.1(7) . . . . ?
O1A U1A O26A C26A 131.4(8) . . . . ?
O2A U1A O26A C26A -45.3(8) . . . . ?
O10A U1A O26A C26A -142.5(7) . . . . ?
O3A U1A O26A C26A -138.5(8) . . . . ?
N23A U1A O26A C26A 41.1(8) . . . . ?
N7A U1A O26A C26A 43.3(9) . . . . ?
O1A U1A N7A C8A 119.4(6) . . . . ?
O2A U1A N7A C8A -62.1(6) . . . . ?
O10A U1A N7A C8A 30.3(6) . . . . ?
O26A U1A N7A C8A -152.2(6) . . . . ?
O3A U1A N7A C8A 30.9(8) . . . . ?
N23A U1A N7A C8A -150.0(7) . . . . ?
O1A U1A N7A C6A -63.3(5) . . . . ?
O2A U1A N7A C6A 115.1(5) . . . . ?
O10A U1A N7A C6A -152.5(5) . . . . ?
O26A U1A N7A C6A 25.0(6) . . . . ?
O3A U1A N7A C6A -151.8(5) . . . . ?
N23A U1A N7A C6A 27.3(5) . . . . ?
O1A U1A N23A C24A -123.1(7) . . . . ?
O2A U1A N23A C24A 59.1(7) . . . . ?
O10A U1A N23A C24A 148.4(6) . . . . ?
O26A U1A N23A C24A -33.6(6) . . . . ?
O3A U1A N23A C24A -32.9(9) . . . . ?
N7A U1A N23A C24A 148.1(7) . . . . ?
O1A U1A N23A C1A 61.6(6) . . . . ?
O2A U1A N23A C1A -116.2(6) . . . . ?
O10A U1A N23A C1A -26.9(7) . . . . ?
O26A U1A N23A C1A 151.1(6) . . . . ?
O3A U1A N23A C1A 151.8(5) . . . . ?
N7A U1A N23A C1A -27.2(5) . . . . ?
C24A N23A C1A C2A 35.3(12) . . . . ?
U1A N23A C1A C2A -149.0(7) . . . . ?
C24A N23A C1A C6A -150.2(8) . . . . ?
U1A N23A C1A C6A 25.5(9) . . . . ?
N23A C1A C2A C3A 174.8(8) . . . . ?
C6A C1A C2A C3A 0.2(13) . . . . ?
C1A C2A C3A C4A 2.3(14) . . . . ?
C2A C3A C4A C5A -3.0(15) . . . . ?
C3A C4A C5A C6A 1.1(14) . . . . ?
C4A C5A C6A C1A 1.4(13) . . . . ?
C4A C5A C6A N7A -176.0(8) . . . . ?
N23A C1A C6A C5A -176.9(8) . . . . ?
C2A C1A C6A C5A -2.0(12) . . . . ?
N23A C1A C6A N7A 0.7(11) . . . . ?
C2A C1A C6A N7A 175.6(7) . . . . ?
C8A N7A C6A C5A -31.0(12) . . . . ?
U1A N7A C6A C5A 151.6(7) . . . . ?
C8A N7A C6A C1A 151.5(8) . . . . ?
U1A N7A C6A C1A -25.9(8) . . . . ?
C6A N7A C8A C9A 171.7(7) . . . . ?
U1A N7A C8A C9A -11.2(11) . . . . ?
N7A C8A C9A C14A 170.0(8) . . . . ?
N7A C8A C9A C10A -14.6(13) . . . . ?
U1A O10A C10A C11A -139.6(6) . . . . ?
U1A O10A C10A C9A 45.3(10) . . . . ?
C14A C9A C10A O10A 177.5(7) . . . . ?
C8A C9A C10A O10A 2.1(11) . . . . ?
C14A C9A C10A C11A 2.3(11) . . . . ?
C8A C9A C10A C11A -173.2(7) . . . . ?
C16A O15A C11A C12A -12.5(11) . . . . ?
C16A O15A C11A C10A 166.9(7) . . . . ?
O10A C10A C11A O15A 3.1(10) . . . . ?
C9A C10A C11A O15A 178.4(7) . . . . ?
O10A C10A C11A C12A -177.5(7) . . . . ?
C9A C10A C11A C12A -2.3(11) . . . . ?
O15A C11A C12A C13A 179.9(8) . . . . ?
C10A C11A C12A C13A 0.6(12) . . . . ?
C11A C12A C13A C14A 1.1(13) . . . . ?
C12A C13A C14A C9A -1.1(13) . . . . ?
C10A C9A C14A C13A -0.6(12) . . . . ?
C8A C9A C14A C13A 174.9(8) . . . . ?
C11A O15A C16A C17A -166.4(7) . . . . ?
O15A C16A C17A C18A -74.1(9) . . . . ?
O15A C16A C17A C22A 163.3(7) . . . . ?
C16A C17A C18A C19A -177.4(8) . . . . ?
C22A C17A C18A C19A -54.9(10) . . . . ?
C17A C18A C19A C20A 54.1(11) . . . . ?
C18A C19A C20A C21A -53.8(11) . . . . ?
C19A C20A C21A C22A 55.0(11) . . . . ?
C16A C17A C22A C21A 179.8(8) . . . . ?
C18A C17A C22A C21A 56.1(10) . . . . ?
C20A C21A C22A C17A -57.1(11) . . . . ?
C1A N23A C24A C25A -164.0(8) . . . . ?
U1A N23A C24A C25A 20.8(12) . . . . ?
N23A C24A C25A C26A 10.2(13) . . . . ?
N23A C24A C25A C30A -178.6(8) . . . . ?
U1A O26A C26A C25A -29.9(13) . . . . ?
U1A O26A C26A C27A 153.7(6) . . . . ?
C24A C25A C26A O26A -9.6(13) . . . . ?
C30A C25A C26A O26A 179.2(7) . . . . ?
C24A C25A C26A C27A 166.7(7) . . . . ?
C30A C25A C26A C27A -4.5(12) . . . . ?
C32A O31A C27A C28A -11.5(12) . . . . ?
C32A O31A C27A C26A 168.9(7) . . . . ?
O26A C26A C27A O31A 2.0(11) . . . . ?
C25A C26A C27A O31A -174.4(7) . . . . ?
O26A C26A C27A C28A -177.7(7) . . . . ?
C25A C26A C27A C28A 5.8(12) . . . . ?
O31A C27A C28A C29A 178.4(8) . . . . ?
C26A C27A C28A C29A -1.9(13) . . . . ?
C27A C28A C29A C30A -3.5(14) . . . . ?
C28A C29A C30A C25A 4.9(13) . . . . ?
C26A C25A C30A C29A -0.9(12) . . . . ?
C24A C25A C30A C29A -172.4(8) . . . . ?
C27A O31A C32A C33A -171.4(7) . . . . ?
O31A C32A C33A C34A -65.3(9) . . . . ?
O31A C32A C33A C38A 172.6(7) . . . . ?
C32A C33A C34A C35A -177.4(7) . . . . ?
C38A C33A C34A C35A -55.5(9) . . . . ?
C33A C34A C35A C36A 56.1(10) . . . . ?
C34A C35A C36A C37A -54.4(11) . . . . ?
C35A C36A C37A C38A 53.7(10) . . . . ?
C36A C37A C38A C33A -56.2(10) . . . . ?
C32A C33A C38A C37A 180.0(8) . . . . ?
C34A C33A C38A C37A 56.1(9) . . . . ?
