#------------------------------------------------------------------------------
#$Date: 2016-02-24 14:49:37 +0200 (Wed, 24 Feb 2016) $
#$Revision: 176863 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/48/7104822.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_7104822
loop_
_publ_author_name
'Cametti, Massimo'
'Nissinen, Maija'
'Dalla Cort, Antonella'
'Mandolini, Luigi'
'Rissanen, Kari'
_publ_section_title
;
 Uranyl-salophen based ditopic receptors for the recognition of
 quaternary ammonium halides
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2420
_journal_page_last               2421
_journal_paper_doi               10.1039/b307849c
_journal_year                    2003
_chemical_formula_moiety         'C34 H26 Cl N2 O6 U * C16 H36 N'
_chemical_formula_sum            'C50 H62 Cl N3 O6 U'
_chemical_formula_weight         1074.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.6846(3)
_cell_angle_beta                 104.4632(3)
_cell_angle_gamma                91.9727(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3226(1)
_cell_length_b                   18.2936(1)
_cell_length_c                   20.3692(2)
_cell_measurement_temperature    173.0(2)
_cell_volume                     4783.22(6)
_computing_cell_refinement       denzo-smn
_computing_data_collection       collect
_computing_data_reduction        denzo-smn
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'nonius kappa ccd'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56033
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  0.3350
_exptl_absorpt_correction_T_min  0.2736
_exptl_absorpt_correction_type   platmulabs
_exptl_absorpt_process_details
'R. H. Blessing, Acta Crystallogr.A 1995, 51, 33'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         23316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0109P)²+7.1894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                17779
_reflns_number_total             23316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307849c.txt
_cod_data_source_block           2(2)*TBACl(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50 H62 Cl1 N3 O6 U'
_cod_database_code               7104822
_cod_duplicate_entry             7113830
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
C2A C 0.4826(3) 0.6474(2) 0.9798(2) 0.0377(10) Uani 1 1 d . . .
H2A H 0.5116 0.6562 1.0275 0.045 Uiso 1 1 calc R . .
C2B C 0.0039(3) 0.14445(19) 0.97634(19) 0.0297(8) Uani 1 1 d . . .
H2B H 0.0117 0.1524 1.0241 0.036 Uiso 1 1 calc R . .
C3A C 0.5339(3) 0.6854(2) 0.9373(2) 0.0381(10) Uani 1 1 d . . .
C3B C -0.0776(3) 0.18194(19) 0.9344(2) 0.0305(8) Uani 1 1 d . . .
C4A C 0.5095(3) 0.66839(19) 0.8659(2) 0.0358(9) Uani 1 1 d . . .
C4B C -0.1059(3) 0.16851(18) 0.86248(19) 0.0280(8) Uani 1 1 d . . .
C5A C 0.5656(3) 0.7078(2) 0.8280(3) 0.0420(11) Uani 1 1 d . . .
C5B C -0.1872(3) 0.20939(19) 0.8257(2) 0.0324(9) Uani 1 1 d . . .
C6A C 0.6408(3) 0.7621(2) 0.8612(3) 0.0512(13) Uani 1 1 d . . .
H6A H 0.6767 0.7891 0.8354 0.061 Uiso 1 1 calc R . .
C6B C -0.2351(3) 0.2597(2) 0.8594(2) 0.0410(10) Uani 1 1 d . . .
H6B H -0.2877 0.2874 0.8338 0.049 Uiso 1 1 calc R . .
C7A C 0.6647(3) 0.7776(2) 0.9319(3) 0.0569(14) Uani 1 1 d . . .
H7A H 0.7171 0.8143 0.9540 0.068 Uiso 1 1 calc R . .
C7B C -0.2084(3) 0.2711(2) 0.9301(3) 0.0439(11) Uani 1 1 d . . .
H7B H -0.2434 0.3055 0.9525 0.053 Uiso 1 1 calc R . .
C8A C 0.6123(3) 0.7395(2) 0.9687(3) 0.0482(12) Uani 1 1 d . . .
H8A H 0.6290 0.7498 1.0168 0.058 Uiso 1 1 calc R . .
C8B C -0.1315(3) 0.2325(2) 0.9670(2) 0.0388(9) Uani 1 1 d . . .
H8B H -0.1140 0.2398 1.0153 0.047 Uiso 1 1 calc R . .
C11A C 0.5438(3) 0.6241(2) 0.7275(2) 0.0444(11) Uani 1 1 d . . .
H11A H 0.4818 0.5945 0.7306 0.053 Uiso 1 1 calc R . .
H11B H 0.6065 0.6004 0.7516 0.053 Uiso 1 1 calc R . .
C11B C -0.2453(3) 0.1318(2) 0.7210(2) 0.0358(9) Uani 1 1 d . . .
H11C H -0.2850 0.1036 0.7466 0.043 Uiso 1 1 calc R . .
H11D H -0.1833 0.1048 0.7177 0.043 Uiso 1 1 calc R . .
C12A C 0.5440(4) 0.6285(3) 0.6546(3) 0.0494(12) Uani 1 1 d . . .
C12B C -0.3118(3) 0.1403(2) 0.6508(2) 0.0365(9) Uani 1 1 d . . .
C13A C 0.6103(4) 0.6787(3) 0.6365(3) 0.0675(15) Uani 1 1 d . . .
H13A H 0.6544 0.7127 0.6700 0.081 Uiso 1 1 calc R . .
C13B C -0.3832(3) 0.1944(2) 0.6396(2) 0.0456(11) Uani 1 1 d . . .
H13B H -0.3899 0.2276 0.6764 0.055 Uiso 1 1 calc R . .
C14A C 0.6112(6) 0.6784(4) 0.5675(4) 0.088(2) Uani 1 1 d . . .
H14A H 0.6569 0.7118 0.5542 0.106 Uiso 1 1 calc R . .
C14B C -0.4449(4) 0.1997(3) 0.5743(3) 0.0629(15) Uani 1 1 d . . .
H14B H -0.4935 0.2369 0.5665 0.075 Uiso 1 1 calc R . .
C15A C 0.5458(7) 0.6299(5) 0.5197(4) 0.095(2) Uani 1 1 d . . .
H15A H 0.5474 0.6298 0.4733 0.113 Uiso 1 1 calc R . .
C15B C -0.4360(5) 0.1518(4) 0.5211(3) 0.0822(19) Uani 1 1 d . . .
H15B H -0.4792 0.1553 0.4768 0.099 Uiso 1 1 calc R . .
C16A C 0.4784(6) 0.5815(4) 0.5371(3) 0.085(2) Uani 1 1 d . . .
H16A H 0.4326 0.5489 0.5032 0.101 Uiso 1 1 calc R . .
C16B C -0.3654(5) 0.0987(4) 0.5314(3) 0.0838(19) Uani 1 1 d . . .
H16B H -0.3589 0.0658 0.4943 0.101 Uiso 1 1 calc R . .
C17A C 0.4779(4) 0.5807(3) 0.6050(3) 0.0631(14) Uani 1 1 d . . .
H17A H 0.4318 0.5470 0.6177 0.076 Uiso 1 1 calc R . .
C17B C -0.3028(4) 0.0933(3) 0.5968(3) 0.0611(14) Uani 1 1 d . . .
H17B H -0.2535 0.0566 0.6039 0.073 Uiso 1 1 calc R . .
C18A C -0.0709(4) 0.5989(2) 0.5863(2) 0.0509(12) Uani 1 1 d . . .
C18B C 0.2290(3) 0.0944(2) 0.58739(19) 0.0329(8) Uani 1 1 d . . .
C19A C -0.1132(5) 0.6579(3) 0.5554(3) 0.0663(15) Uani 1 1 d . . .
H19A H -0.1015 0.7050 0.5802 0.080 Uiso 1 1 calc R . .
C19B C 0.1569(3) 0.0380(2) 0.5553(2) 0.0399(10) Uani 1 1 d . . .
H19B H 0.1245 0.0088 0.5816 0.048 Uiso 1 1 calc R . .
C20A C -0.1733(5) 0.6510(4) 0.4880(3) 0.0821(19) Uani 1 1 d . . .
H20A H -0.2016 0.6929 0.4673 0.099 Uiso 1 1 calc R . .
C20B C 0.1319(3) 0.0240(2) 0.4853(2) 0.0473(11) Uani 1 1 d . . .
H20B H 0.0833 -0.0153 0.4639 0.057 Uiso 1 1 calc R . .
C21A C -0.1908(5) 0.5838(4) 0.4527(3) 0.081(2) Uani 1 1 d . . .
H21A H -0.2324 0.5783 0.4071 0.098 Uiso 1 1 calc R . .
C21B C 0.1760(4) 0.0659(3) 0.4465(2) 0.0498(12) Uani 1 1 d . . .
H21B H 0.1578 0.0564 0.3984 0.060 Uiso 1 1 calc R . .
C22A C -0.1499(7) 0.5259(3) 0.4817(3) 0.125(4) Uani 1 1 d . . .
H22A H -0.1629 0.4789 0.4567 0.150 Uiso 1 1 calc R . .
C22B C 0.2472(4) 0.1221(3) 0.4780(3) 0.0616(14) Uani 1 1 d . . .
H22B H 0.2784 0.1517 0.4515 0.074 Uiso 1 1 calc R . .
C23A C -0.0876(7) 0.5327(3) 0.5488(3) 0.121(3) Uani 1 1 d . . .
H23A H -0.0569 0.4907 0.5681 0.145 Uiso 1 1 calc R . .
C23B C 0.2737(4) 0.1356(3) 0.5481(2) 0.0546(12) Uani 1 1 d . . .
H23B H 0.3236 0.1742 0.5693 0.066 Uiso 1 1 calc R . .
C24A C -0.0114(4) 0.6067(3) 0.6599(2) 0.0574(13) Uani 1 1 d . . .
H24A H 0.0573 0.5857 0.6650 0.069 Uiso 1 1 calc R . .
H24B H -0.0006 0.6592 0.6775 0.069 Uiso 1 1 calc R . .
C24B C 0.2558(3) 0.1120(3) 0.6632(2) 0.0440(10) Uani 1 1 d . . .
H24C H 0.2792 0.1645 0.6751 0.053 Uiso 1 1 calc R . .
H24D H 0.1941 0.1026 0.6807 0.053 Uiso 1 1 calc R . .
C26A C -0.0627(3) 0.5948(2) 0.7629(2) 0.0319(8) Uani 1 1 d . . .
C26B C 0.3844(3) 0.08872(18) 0.76050(18) 0.0270(8) Uani 1 1 d . . .
C27A C 0.0272(3) 0.58298(18) 0.81489(19) 0.0281(8) Uani 1 1 d . . .
C27B C 0.3319(3) 0.07783(17) 0.81219(17) 0.0234(7) Uani 1 1 d . . .
C28A C 0.0248(3) 0.6067(2) 0.88316(19) 0.0313(8) Uani 1 1 d . . .
C28B C 0.3882(3) 0.09967(18) 0.88042(19) 0.0274(8) Uani 1 1 d . . .
C29A C -0.0620(3) 0.6404(2) 0.8961(2) 0.0398(10) Uani 1 1 d . . .
H29A H -0.0625 0.6552 0.9418 0.048 Uiso 1 1 calc R . .
C29B C 0.4899(3) 0.1317(2) 0.8949(2) 0.0329(8) Uani 1 1 d . . .
H29B H 0.5262 0.1460 0.9408 0.040 Uiso 1 1 calc R . .
C30A C -0.1462(3) 0.6525(2) 0.8445(2) 0.0472(11) Uani 1 1 d . . .
H30A H -0.2039 0.6765 0.8540 0.057 Uiso 1 1 calc R . .
C30B C 0.5369(3) 0.1423(2) 0.8436(2) 0.0390(10) Uani 1 1 d . . .
H30B H 0.6052 0.1645 0.8539 0.047 Uiso 1 1 calc R . .
C31A C -0.1453(3) 0.6289(2) 0.7782(2) 0.0427(10) Uani 1 1 d . . .
H31A H -0.2037 0.6366 0.7422 0.051 Uiso 1 1 calc R . .
C31B C 0.4842(3) 0.1202(2) 0.7760(2) 0.0341(9) Uani 1 1 d . . .
H31B H 0.5174 0.1269 0.7405 0.041 Uiso 1 1 calc R . .
C33A C 0.1060(3) 0.59148(19) 0.94079(19) 0.0312(8) Uani 1 1 d . . .
H33A H 0.0909 0.5973 0.9840 0.037 Uiso 1 1 calc R . .
C33B C 0.3479(3) 0.08592(18) 0.93775(18) 0.0269(8) Uani 1 1 d . . .
H33B H 0.3959 0.0921 0.9812 0.032 Uiso 1 1 calc R . .
C35A C 0.2627(3) 0.55130(19) 1.00188(18) 0.0319(9) Uani 1 1 d . . .
C35B C 0.2320(3) 0.04786(18) 0.99854(17) 0.0269(8) Uani 1 1 d . . .
C36A C 0.2266(4) 0.5179(2) 1.0511(2) 0.0419(10) Uani 1 1 d . . .
H36A H 0.1543 0.5074 1.0446 0.050 Uiso 1 1 calc R . .
C36B C 0.3016(3) 0.0141(2) 1.04824(19) 0.0345(9) Uani 1 1 d . . .
H36B H 0.3671 0.0017 1.0413 0.041 Uiso 1 1 calc R . .
C37A C 0.2965(4) 0.4999(2) 1.1102(2) 0.0467(11) Uani 1 1 d . . .
H37A H 0.2715 0.4782 1.1443 0.056 Uiso 1 1 calc R . .
C37B C 0.2762(3) -0.0017(2) 1.1074(2) 0.0387(10) Uani 1 1 d . . .
H37B H 0.3249 -0.0236 1.1415 0.046 Uiso 1 1 calc R . .
C38A C 0.4014(4) 0.5134(2) 1.1189(2) 0.0498(12) Uani 1 1 d . . .
H38A H 0.4486 0.5005 1.1589 0.060 Uiso 1 1 calc R . .
C38B C 0.1807(3) 0.0142(2) 1.11716(19) 0.0379(10) Uani 1 1 d . . .
H38B H 0.1632 0.0026 1.1577 0.045 Uiso 1 1 calc R . .
C39A C 0.4385(3) 0.5457(2) 1.0702(2) 0.0421(10) Uani 1 1 d . . .
H39A H 0.5113 0.5537 1.0762 0.051 Uiso 1 1 calc R . .
C39B C 0.1098(3) 0.0472(2) 1.06814(19) 0.0343(9) Uani 1 1 d . . .
H39B H 0.0436 0.0576 1.0749 0.041 Uiso 1 1 calc R . .
C40A C 0.3696(3) 0.56677(19) 1.01171(18) 0.0321(9) Uani 1 1 d . . .
C40B C 0.1356(3) 0.06510(18) 1.00878(17) 0.0263(8) Uani 1 1 d . . .
C42A C 0.3727(3) 0.89014(19) 0.6970(2) 0.0337(9) Uani 1 1 d . . .
H42A H 0.3434 0.8953 0.6480 0.040 Uiso 1 1 calc R . .
H42B H 0.3704 0.9384 0.7222 0.040 Uiso 1 1 calc R . .
C42B C -0.0051(3) 0.25871(18) 0.68303(19) 0.0311(8) Uani 1 1 d . . .
H42C H 0.0386 0.2226 0.7087 0.037 Uiso 1 1 calc R . .
H42D H -0.0785 0.2437 0.6798 0.037 Uiso 1 1 calc R . .
C43A C 0.4848(3) 0.8719(2) 0.7073(2) 0.0394(10) Uani 1 1 d . . .
H43A H 0.4887 0.8247 0.6809 0.047 Uiso 1 1 calc R . .
H43B H 0.5152 0.8662 0.7561 0.047 Uiso 1 1 calc R . .
C43B C 0.0109(3) 0.2552(2) 0.6115(2) 0.0356(9) Uani 1 1 d . . .
H43C H 0.0862 0.2567 0.6141 0.043 Uiso 1 1 calc R . .
H43D H -0.0185 0.2984 0.5889 0.043 Uiso 1 1 calc R . .
C44A C 0.5472(4) 0.9317(2) 0.6848(3) 0.0507(12) Uani 1 1 d . . .
H44A H 0.5164 0.9375 0.6361 0.061 Uiso 1 1 calc R . .
H44B H 0.5429 0.9789 0.7112 0.061 Uiso 1 1 calc R . .
C44B C -0.0414(4) 0.1849(2) 0.5695(2) 0.0410(10) Uani 1 1 d . . .
H44C H -0.0132 0.1418 0.5927 0.049 Uiso 1 1 calc R . .
H44D H -0.1169 0.1840 0.5659 0.049 Uiso 1 1 calc R . .
C45A C 0.6600(4) 0.9147(3) 0.6946(3) 0.0626(14) Uani 1 1 d . . .
H45A H 0.6911 0.9096 0.7428 0.094 Uiso 1 1 calc R . .
H45B H 0.6972 0.9548 0.6798 0.094 Uiso 1 1 calc R . .
H45C H 0.6647 0.8688 0.6675 0.094 Uiso 1 1 calc R . .
C45B C -0.0233(4) 0.1800(2) 0.4984(2) 0.0522(12) Uani 1 1 d . . .
H45D H -0.0494 0.2233 0.4758 0.078 Uiso 1 1 calc R . .
H45E H -0.0601 0.1356 0.4719 0.078 Uiso 1 1 calc R . .
H45F H 0.0512 0.1779 0.5018 0.078 Uiso 1 1 calc R . .
C46A C 0.2999(3) 0.75939(19) 0.68096(19) 0.0330(9) Uani 1 1 d . . .
H46A H 0.3665 0.7368 0.6988 0.040 Uiso 1 1 calc R . .
H46B H 0.2443 0.7282 0.6909 0.040 Uiso 1 1 calc R . .
C46B C 0.1243(3) 0.36669(19) 0.71890(19) 0.0290(8) Uani 1 1 d . . .
H46C H 0.1338 0.4175 0.7411 0.035 Uiso 1 1 calc R . .
H46D H 0.1223 0.3695 0.6703 0.035 Uiso 1 1 calc R . .
C47A C 0.2808(4) 0.7589(2) 0.6041(2) 0.0470(11) Uani 1 1 d . . .
H47A H 0.2262 0.7931 0.5872 0.056 Uiso 1 1 calc R . .
H47B H 0.3452 0.7765 0.5930 0.056 Uiso 1 1 calc R . .
C47B C 0.2184(3) 0.3246(2) 0.7513(2) 0.0339(9) Uani 1 1 d . . .
H47C H 0.2351 0.3349 0.8014 0.041 Uiso 1 1 calc R . .
H47D H 0.2016 0.2712 0.7400 0.041 Uiso 1 1 calc R . .
C48A C 0.2480(4) 0.6840(2) 0.5688(2) 0.0534(12) Uani 1 1 d . . .
H48A H 0.1786 0.6699 0.5746 0.064 Uiso 1 1 calc R . .
H48B H 0.2970 0.6487 0.5913 0.064 Uiso 1 1 calc R . .
C48B C 0.3119(3) 0.3466(2) 0.7260(2) 0.0418(10) Uani 1 1 d . . .
H48C H 0.3194 0.4008 0.7284 0.050 Uiso 1 1 calc R . .
H48D H 0.3002 0.3273 0.6776 0.050 Uiso 1 1 calc R . .
C49A C 0.2432(4) 0.6767(3) 0.4944(2) 0.0572(13) Uani 1 1 d . . .
H49A H 0.1984 0.7134 0.4719 0.086 Uiso 1 1 calc R . .
H49B H 0.2148 0.6274 0.4746 0.086 Uiso 1 1 calc R . .
H49C H 0.3131 0.6844 0.4881 0.086 Uiso 1 1 calc R . .
C49B C 0.4114(4) 0.3179(3) 0.7671(3) 0.0618(14) Uani 1 1 d . . .
H49D H 0.4275 0.3412 0.8139 0.093 Uiso 1 1 calc R . .
H49E H 0.4684 0.3294 0.7465 0.093 Uiso 1 1 calc R . .
H49F H 0.4025 0.2645 0.7676 0.093 Uiso 1 1 calc R . .
C50A C 0.1952(3) 0.86479(19) 0.70540(19) 0.0318(9) Uani 1 1 d . . .
H50A H 0.2023 0.9176 0.7217 0.038 Uiso 1 1 calc R . .
H50B H 0.1655 0.8609 0.6555 0.038 Uiso 1 1 calc R . .
C50B C -0.0610(3) 0.38789(19) 0.69588(19) 0.0309(8) Uani 1 1 d . . .
H50C H -0.0395 0.4364 0.7219 0.037 Uiso 1 1 calc R . .
H50D H -0.0611 0.3935 0.6479 0.037 Uiso 1 1 calc R . .
C51A C 0.1184(3) 0.8274(2) 0.7374(2) 0.0403(10) Uani 1 1 d . . .
H51A H 0.1353 0.8430 0.7868 0.048 Uiso 1 1 calc R . .
H51B H 0.1230 0.7735 0.7316 0.048 Uiso 1 1 calc R . .
C51B C -0.1706(3) 0.3674(2) 0.6985(2) 0.0365(9) Uani 1 1 d . . .
H51C H -0.1703 0.3546 0.7448 0.044 Uiso 1 1 calc R . .
H51D H -0.1978 0.3237 0.6662 0.044 Uiso 1 1 calc R . .
C52A C 0.0087(3) 0.8476(2) 0.7038(3) 0.0484(11) Uani 1 1 d . . .
H52A H 0.0074 0.9016 0.7031 0.058 Uiso 1 1 calc R . .
H52B H -0.0116 0.8253 0.6561 0.058 Uiso 1 1 calc R . .
C52B C -0.2416(3) 0.4303(2) 0.6805(2) 0.0441(10) Uani 1 1 d . . .
H52C H -0.2142 0.4738 0.7131 0.053 Uiso 1 1 calc R . .
H52D H -0.2408 0.4434 0.6344 0.053 Uiso 1 1 calc R . .
C53A C -0.0693(4) 0.8214(3) 0.7412(4) 0.0770(18) Uani 1 1 d . . .
H53A H -0.0688 0.7679 0.7417 0.116 Uiso 1 1 calc R . .
H53B H -0.1389 0.8349 0.7180 0.116 Uiso 1 1 calc R . .
H53C H -0.0506 0.8445 0.7881 0.116 Uiso 1 1 calc R . .
C53B C -0.3527(4) 0.4118(3) 0.6821(3) 0.0642(15) Uani 1 1 d . . .
H53D H -0.3823 0.3712 0.6474 0.096 Uiso 1 1 calc R . .
H53E H -0.3937 0.4549 0.6727 0.096 Uiso 1 1 calc R . .
H53F H -0.3539 0.3972 0.7271 0.096 Uiso 1 1 calc R . .
C54A C 0.3451(3) 0.82520(18) 0.79476(18) 0.0290(8) Uani 1 1 d . . .
H54A H 0.2962 0.7911 0.8083 0.035 Uiso 1 1 calc R . .
H54B H 0.4123 0.8018 0.8011 0.035 Uiso 1 1 calc R . .
C54B C 0.0222(3) 0.32135(18) 0.79647(17) 0.0275(8) Uani 1 1 d . . .
H54C H 0.0796 0.2895 0.8139 0.033 Uiso 1 1 calc R . .
H54D H -0.0435 0.2946 0.7968 0.033 Uiso 1 1 calc R . .
C55A C 0.3608(3) 0.8952(2) 0.8419(2) 0.0352(9) Uani 1 1 d . . .
H55A H 0.2981 0.9239 0.8304 0.042 Uiso 1 1 calc R . .
H55B H 0.4203 0.9254 0.8358 0.042 Uiso 1 1 calc R . .
C55B C 0.0357(3) 0.39101(19) 0.84468(18) 0.0330(9) Uani 1 1 d . . .
H55C H -0.0289 0.4178 0.8345 0.040 Uiso 1 1 calc R . .
H55D H 0.0926 0.4234 0.8378 0.040 Uiso 1 1 calc R . .
C56A C 0.3814(3) 0.8773(2) 0.91600(19) 0.0344(9) Uani 1 1 d . . .
H56A H 0.4346 0.8403 0.9241 0.041 Uiso 1 1 calc R . .
H56B H 0.4102 0.9223 0.9462 0.041 Uiso 1 1 calc R . .
C56B C 0.0608(3) 0.3727(2) 0.91870(19) 0.0363(9) Uani 1 1 d . . .
H56C H 0.0543 0.4171 0.9482 0.044 Uiso 1 1 calc R . .
H56D H 0.0093 0.3345 0.9236 0.044 Uiso 1 1 calc R . .
C57A C 0.2861(4) 0.8483(2) 0.9351(2) 0.0484(11) Uani 1 1 d . . .
H57A H 0.2314 0.8833 0.9247 0.073 Uiso 1 1 calc R . .
H57B H 0.3034 0.8420 0.9839 0.073 Uiso 1 1 calc R . .
H57C H 0.2615 0.8009 0.9090 0.073 Uiso 1 1 calc R . .
C57B C 0.1694(4) 0.3454(3) 0.9428(2) 0.0483(11) Uani 1 1 d . . .
H57D H 0.1726 0.2970 0.9192 0.073 Uiso 1 1 calc R . .
H57E H 0.1854 0.3416 0.9920 0.073 Uiso 1 1 calc R . .
H57F H 0.2200 0.3800 0.9327 0.073 Uiso 1 1 calc R . .
N1A N 0.4016(2) 0.60257(16) 0.96045(16) 0.0305(7) Uani 1 1 d . . .
N1B N 0.0680(2) 0.10104(15) 0.95686(15) 0.0256(6) Uani 1 1 d . . .
N34A N 0.1972(2) 0.57078(15) 0.93988(15) 0.0284(7) Uani 1 1 d . . .
N34B N 0.2536(2) 0.06615(15) 0.93659(14) 0.0251(6) Uani 1 1 d . . .
N41A N 0.3036(2) 0.83523(15) 0.71923(15) 0.0289(7) Uani 1 1 d . . .
N41B N 0.0202(2) 0.33389(15) 0.72342(15) 0.0259(6) Uani 1 1 d . . .
O1A O 0.2463(2) 0.67208(13) 0.83868(14) 0.0351(6) Uani 1 1 d . . .
O1B O 0.06119(19) -0.01697(12) 0.84201(12) 0.0286(5) Uani 1 1 d . . .
O2A O 0.30762(19) 0.48443(13) 0.84573(13) 0.0306(6) Uani 1 1 d . . .
O2B O 0.14295(19) 0.16934(12) 0.83583(13) 0.0292(6) Uani 1 1 d . . .
O9A O 0.4396(2) 0.61645(14) 0.83507(14) 0.0375(6) Uani 1 1 d . . .
O9B O -0.06095(19) 0.12016(13) 0.83045(13) 0.0317(6) Uani 1 1 d . . .
O10A O 0.5427(2) 0.69819(15) 0.75835(17) 0.0449(7) Uani 1 1 d . . .
O10B O -0.2140(2) 0.20403(14) 0.75562(14) 0.0365(6) Uani 1 1 d . . .
O25A O -0.0709(2) 0.56829(14) 0.69656(13) 0.0380(7) Uani 1 1 d . . .
O25B O 0.3374(2) 0.06630(13) 0.69320(12) 0.0309(6) Uani 1 1 d . . .
O32A O 0.10429(18) 0.54862(12) 0.80024(12) 0.0255(5) Uani 1 1 d . . .
O32B O 0.23945(18) 0.04492(12) 0.79727(12) 0.0257(5) Uani 1 1 d . . .
Cl1A Cl 0.26174(8) 0.55641(6) 0.70196(5) 0.0390(2) Uani 1 1 d . . .
Cl1B Cl 0.00669(7) 0.05524(5) 0.69893(5) 0.0350(2) Uani 1 1 d . . .
U1A U 0.277894(10) 0.578083(6) 0.837862(7) 0.02458(4) Uani 1 1 d . . .
U1B U 0.097183(10) 0.076255(6) 0.834668(6) 0.02158(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
N1A C2A C3A 127.3(4) . . ?
N1B C2B C3B 127.8(3) . . ?
C8A C3A C4A 119.9(4) . . ?
C8A C3A C2A 118.2(4) . . ?
C4A C3A C2A 121.9(3) . . ?
C8B C3B C4B 119.9(4) . . ?
C8B C3B C2B 118.0(4) . . ?
C4B C3B C2B 122.0(3) . . ?
O9A C4A C3A 121.7(4) . . ?
O9A C4A C5A 120.2(4) . . ?
C3A C4A C5A 118.1(4) . . ?
O9B C4B C3B 122.0(3) . . ?
O9B C4B C5B 120.6(3) . . ?
C3B C4B C5B 117.4(3) . . ?
O10A C5A C6A 118.0(4) . . ?
O10A C5A C4A 122.0(4) . . ?
C6A C5A C4A 119.9(5) . . ?
C6B C5B O10B 117.9(3) . . ?
C6B C5B C4B 120.7(4) . . ?
O10B C5B C4B 121.2(3) . . ?
C5A C6A C7A 121.3(5) . . ?
C5B C6B C7B 121.4(4) . . ?
C8A C7A C6A 119.3(4) . . ?
C8B C7B C6B 119.6(4) . . ?
C7A C8A C3A 121.6(5) . . ?
C7B C8B C3B 121.0(4) . . ?
O10A C11A C12A 108.0(3) . . ?
O10B C11B C12B 108.3(3) . . ?
C17A C12A C13A 120.0(5) . . ?
C17A C12A C11A 119.0(4) . . ?
C13A C12A C11A 120.9(5) . . ?
C17B C12B C13B 119.2(4) . . ?
C17B C12B C11B 119.5(4) . . ?
C13B C12B C11B 121.3(4) . . ?
C12A C13A C14A 118.8(6) . . ?
C12B C13B C14B 119.7(5) . . ?
C15A C14A C13A 119.8(6) . . ?
C15B C14B C13B 120.4(5) . . ?
C16A C15A C14A 121.6(7) . . ?
C16B C15B C14B 120.4(5) . . ?
C15A C16A C17A 119.1(7) . . ?
C15B C16B C17B 119.6(6) . . ?
C12A C17A C16A 120.6(6) . . ?
C12B C17B C16B 120.7(5) . . ?
C23A C18A C19A 117.4(5) . . ?
C23A C18A C24A 121.6(5) . . ?
C19A C18A C24A 120.9(5) . . ?
C23B C18B C19B 118.5(4) . . ?
C23B C18B C24B 120.0(4) . . ?
C19B C18B C24B 121.4(4) . . ?
C18A C19A C20A 121.7(5) . . ?
C20B C19B C18B 120.2(4) . . ?
C21A C20A C19A 119.3(6) . . ?
C21B C20B C19B 120.9(4) . . ?
C22A C21A C20A 119.9(6) . . ?
C20B C21B C22B 119.1(4) . . ?
C21A C22A C23A 121.1(6) . . ?
C21B C22B C23B 120.2(4) . . ?
C18A C23A C22A 120.5(6) . . ?
C18B C23B C22B 121.0(4) . . ?
O25A C24A C18A 107.4(4) . . ?
O25B C24B C18B 108.2(3) . . ?
C31A C26A O25A 118.6(3) . . ?
C31A C26A C27A 121.1(4) . . ?
O25A C26A C27A 120.3(3) . . ?
O25B C26B C31B 117.9(3) . . ?
O25B C26B C27B 120.6(3) . . ?
C31B C26B C27B 121.5(3) . . ?
O32A C27A C26A 120.8(3) . . ?
O32A C27A C28A 122.8(3) . . ?
C26A C27A C28A 116.3(3) . . ?
O32B C27B C28B 122.3(3) . . ?
O32B C27B C26B 120.9(3) . . ?
C28B C27B C26B 116.6(3) . . ?
C29A C28A C27A 120.3(4) . . ?
C29A C28A C33A 117.6(4) . . ?
C27A C28A C33A 121.9(3) . . ?
C29B C28B C27B 120.8(3) . . ?
C29B C28B C33B 116.9(3) . . ?
C27B C28B C33B 122.2(3) . . ?
C30A C29A C28A 121.7(4) . . ?
C30B C29B C28B 120.8(4) . . ?
C29A C30A C31A 118.4(4) . . ?
C29B C30B C31B 119.9(4) . . ?
C26A C31A C30A 122.2(4) . . ?
C26B C31B C30B 120.4(4) . . ?
N34A C33A C28A 126.7(4) . . ?
N34B C33B C28B 127.1(3) . . ?
C36A C35A C40A 119.8(3) . . ?
C36A C35A N34A 123.8(4) . . ?
C40A C35A N34A 116.4(3) . . ?
C36B C35B C40B 119.3(3) . . ?
C36B C35B N34B 123.4(3) . . ?
C40B C35B N34B 117.2(3) . . ?
C35A C36A C37A 120.1(4) . . ?
C37B C36B C35B 120.6(4) . . ?
C38A C37A C36A 120.0(4) . . ?
C38B C37B C36B 120.2(4) . . ?
C37A C38A C39A 120.6(4) . . ?
C37B C38B C39B 120.2(4) . . ?
C38A C39A C40A 120.3(4) . . ?
C38B C39B C40B 120.1(4) . . ?
C39A C40A C35A 119.1(4) . . ?
C39A C40A N1A 123.7(4) . . ?
C35A C40A N1A 117.2(3) . . ?
C35B C40B C39B 119.5(3) . . ?
C35B C40B N1B 117.1(3) . . ?
C39B C40B N1B 123.5(3) . . ?
C43A C42A N41A 115.9(3) . . ?
C43B C42B N41B 114.9(3) . . ?
C42A C43A C44A 111.2(3) . . ?
C42B C43B C44B 110.8(3) . . ?
C45A C44A C43A 112.3(4) . . ?
C45B C44B C43B 111.1(4) . . ?
C47A C46A N41A 115.1(3) . . ?
N41B C46B C47B 115.2(3) . . ?
C48A C47A C46A 111.9(3) . . ?
C48B C47B C46B 111.0(3) . . ?
C47A C48A C49A 114.9(4) . . ?
C47B C48B C49B 112.3(4) . . ?
C51A C50A N41A 116.3(3) . . ?
C51B C50B N41B 115.9(3) . . ?
C50A C51A C52A 109.7(3) . . ?
C50B C51B C52B 111.4(3) . . ?
C53A C52A C51A 111.8(4) . . ?
C53B C52B C51B 113.1(4) . . ?
C55A C54A N41A 115.0(3) . . ?
N41B C54B C55B 114.7(3) . . ?
C54A C55A C56A 110.2(3) . . ?
C54B C55B C56B 110.7(3) . . ?
C57A C56A C55A 113.7(3) . . ?
C57B C56B C55B 112.8(3) . . ?
C2A N1A C40A 117.2(3) . . ?
C2A N1A U1A 127.3(3) . . ?
C40A N1A U1A 115.3(2) . . ?
C2B N1B C40B 116.5(3) . . ?
C2B N1B U1B 128.1(2) . . ?
C40B N1B U1B 115.3(2) . . ?
C33A N34A C35A 117.9(3) . . ?
C33A N34A U1A 124.3(2) . . ?
C35A N34A U1A 117.3(2) . . ?
C33B N34B C35B 118.1(3) . . ?
C33B N34B U1B 124.1(2) . . ?
C35B N34B U1B 117.1(2) . . ?
C42A N41A C50A 107.2(3) . . ?
C42A N41A C54A 110.5(3) . . ?
C50A N41A C54A 110.8(3) . . ?
C42A N41A C46A 111.7(3) . . ?
C50A N41A C46A 110.3(3) . . ?
C54A N41A C46A 106.3(3) . . ?
C54B N41B C46B 110.8(3) . . ?
C54B N41B C50B 110.9(3) . . ?
C46B N41B C50B 107.0(3) . . ?
C54B N41B C42B 105.9(2) . . ?
C46B N41B C42B 111.2(3) . . ?
C50B N41B C42B 111.1(3) . . ?
C4A O9A U1A 137.7(3) . . ?
C4B O9B U1B 140.8(2) . . ?
C5A O10A C11A 117.0(3) . . ?
C5B O10B C11B 116.8(3) . . ?
C26A O25A C24A 117.2(3) . . ?
C26B O25B C24B 113.3(3) . . ?
C27A O32A U1A 128.9(2) . . ?
C27B O32B U1B 129.2(2) . . ?
O2A U1A O1A 174.08(12) . . ?
O2A U1A O9A 94.82(11) . . ?
O1A U1A O9A 87.53(11) . . ?
O2A U1A O32A 92.49(10) . . ?
O1A U1A O32A 87.17(10) . . ?
O9A U1A O32A 158.93(9) . . ?
O2A U1A N34A 87.45(10) . . ?
O1A U1A N34A 86.88(11) . . ?
O9A U1A N34A 130.05(10) . . ?
O32A U1A N34A 69.94(9) . . ?
O2A U1A N1A 85.00(10) . . ?
O1A U1A N1A 90.84(10) . . ?
O9A U1A N1A 68.30(10) . . ?
O32A U1A N1A 132.15(9) . . ?
N34A U1A N1A 62.21(10) . . ?
O2A U1A Cl1A 89.49(8) . . ?
O1A U1A Cl1A 96.29(9) . . ?
O9A U1A Cl1A 79.74(7) . . ?
O32A U1A Cl1A 80.60(6) . . ?
N34A U1A Cl1A 150.21(7) . . ?
N1A U1A Cl1A 146.91(8) . . ?
O1B U1B O2B 173.92(11) . . ?
O1B U1B O9B 96.20(10) . . ?
O2B U1B O9B 86.83(10) . . ?
O1B U1B O32B 92.88(10) . . ?
O2B U1B O32B 86.15(10) . . ?
O9B U1B O32B 157.89(9) . . ?
O1B U1B N34B 87.40(10) . . ?
O2B U1B N34B 86.63(10) . . ?
O9B U1B N34B 130.58(9) . . ?
O32B U1B N34B 69.83(9) . . ?
O1B U1B N1B 84.80(10) . . ?
O2B U1B N1B 91.42(10) . . ?
O9B U1B N1B 68.72(9) . . ?
O32B U1B N1B 132.38(9) . . ?
N34B U1B N1B 62.55(9) . . ?
O1B U1B Cl1B 89.09(8) . . ?
O2B U1B Cl1B 96.67(8) . . ?
O9B U1B Cl1B 79.02(7) . . ?
O32B U1B Cl1B 81.02(6) . . ?
N34B U1B Cl1B 150.41(7) . . ?
N1B U1B Cl1B 146.21(7) . . ?
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
C2A N1A 1.292(5) . ?
C2A C3A 1.435(6) . ?
C2B N1B 1.298(5) . ?
C2B C3B 1.435(5) . ?
C3A C8A 1.404(5) . ?
C3A C4A 1.416(6) . ?
C3B C8B 1.413(5) . ?
C3B C4B 1.417(5) . ?
C4A O9A 1.308(4) . ?
C4A C5A 1.420(6) . ?
C4B O9B 1.305(4) . ?
C4B C5B 1.427(5) . ?
C5A O10A 1.370(6) . ?
C5A C6A 1.389(6) . ?
C5B C6B 1.372(6) . ?
C5B O10B 1.377(5) . ?
C6A C7A 1.397(7) . ?
C6B C7B 1.391(6) . ?
C7A C8A 1.360(7) . ?
C7B C8B 1.366(6) . ?
C11A O10A 1.449(5) . ?
C11A C12A 1.494(6) . ?
C11B O10B 1.443(5) . ?
C11B C12B 1.506(5) . ?
C12A C17A 1.386(7) . ?
C12A C13A 1.387(7) . ?
C12B C17B 1.373(6) . ?
C12B C13B 1.389(6) . ?
C13A C14A 1.407(8) . ?
C13B C14B 1.392(7) . ?
C14A C15A 1.370(10) . ?
C14B C15B 1.368(8) . ?
C15A C16A 1.369(10) . ?
C15B C16B 1.367(8) . ?
C16A C17A 1.386(8) . ?
C16B C17B 1.396(7) . ?
C18A C23A 1.359(8) . ?
C18A C19A 1.362(7) . ?
C18A C24A 1.503(6) . ?
C18B C23B 1.367(6) . ?
C18B C19B 1.387(6) . ?
C18B C24B 1.501(5) . ?
C19A C20A 1.400(8) . ?
C19B C20B 1.381(6) . ?
C20A C21A 1.354(8) . ?
C20B C21B 1.363(6) . ?
C21A C22A 1.323(9) . ?
C21B C22B 1.374(7) . ?
C22A C23A 1.405(8) . ?
C22B C23B 1.381(7) . ?
C24A O25A 1.422(5) . ?
C24B O25B 1.438(4) . ?
C26A C31A 1.372(6) . ?
C26A O25A 1.375(5) . ?
C26A C27A 1.423(5) . ?
C26B O25B 1.379(4) . ?
C26B C31B 1.382(5) . ?
C26B C27B 1.425(5) . ?
C27A O32A 1.306(4) . ?
C27A C28A 1.431(5) . ?
C27B O32B 1.305(4) . ?
C27B C28B 1.422(5) . ?
C28A C29A 1.401(5) . ?
C28A C33A 1.437(5) . ?
C28B C29B 1.407(5) . ?
C28B C33B 1.438(5) . ?
C29A C30A 1.370(6) . ?
C29B C30B 1.367(6) . ?
C30A C31A 1.387(6) . ?
C30B C31B 1.400(6) . ?
C33A N34A 1.289(5) . ?
C33B N34B 1.289(5) . ?
C35A C36A 1.390(6) . ?
C35A C40A 1.403(6) . ?
C35A N34A 1.424(4) . ?
C35B C36B 1.393(5) . ?
C35B C40B 1.393(5) . ?
C35B N34B 1.425(4) . ?
C36A C37A 1.395(6) . ?
C36B C37B 1.379(5) . ?
C37A C38A 1.375(7) . ?
C37B C38B 1.373(6) . ?
C38A C39A 1.378(6) . ?
C38B C39B 1.385(5) . ?
C39A C40A 1.401(5) . ?
C39B C40B 1.397(5) . ?
C40A N1A 1.420(5) . ?
C40B N1B 1.428(4) . ?
C42A C43A 1.508(5) . ?
C42A N41A 1.510(4) . ?
C42B C43B 1.522(5) . ?
C42B N41B 1.525(4) . ?
C43A C44A 1.520(5) . ?
C43B C44B 1.527(5) . ?
C44A C45A 1.512(7) . ?
C44B C45B 1.522(6) . ?
C46A C47A 1.522(5) . ?
C46A N41A 1.528(4) . ?
C46B N41B 1.518(4) . ?
C46B C47B 1.528(5) . ?
C47A C48A 1.492(6) . ?
C47B C48B 1.517(6) . ?
C48A C49A 1.494(6) . ?
C48B C49B 1.517(6) . ?
C50A C51A 1.516(5) . ?
C50A N41A 1.527(5) . ?
C50B C51B 1.511(5) . ?
C50B N41B 1.524(4) . ?
C51A C52A 1.524(6) . ?
C51B C52B 1.524(5) . ?
C52A C53A 1.520(7) . ?
C52B C53B 1.515(6) . ?
C54A C55A 1.512(5) . ?
C54A N41A 1.528(4) . ?
C54B N41B 1.518(4) . ?
C54B C55B 1.521(5) . ?
C55A C56A 1.530(5) . ?
C55B C56B 1.528(5) . ?
C56A C57A 1.510(6) . ?
C56B C57B 1.522(6) . ?
N1A U1A 2.619(3) . ?
N1B U1B 2.619(3) . ?
N34A U1A 2.577(3) . ?
N34B U1B 2.572(3) . ?
O1A U1A 1.784(2) . ?
O1B U1B 1.784(2) . ?
O2A U1A 1.783(2) . ?
O2B U1B 1.785(2) . ?
O9A U1A 2.259(3) . ?
O9B U1B 2.265(2) . ?
O32A U1A 2.278(2) . ?
O32B U1B 2.286(2) . ?
Cl1A U1A 2.7172(10) . ?
Cl1B U1B 2.7157(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
N1A C2A C3A C8A 171.3(4) . . . . ?
N1A C2A C3A C4A -10.4(6) . . . . ?
N1B C2B C3B C8B -173.7(3) . . . . ?
N1B C2B C3B C4B 7.5(6) . . . . ?
C8A C3A C4A O9A 177.4(3) . . . . ?
C2A C3A C4A O9A -0.8(6) . . . . ?
C8A C3A C4A C5A -0.5(5) . . . . ?
C2A C3A C4A C5A -178.7(3) . . . . ?
C8B C3B C4B O9B -177.3(3) . . . . ?
C2B C3B C4B O9B 1.5(5) . . . . ?
C8B C3B C4B C5B 1.9(5) . . . . ?
C2B C3B C4B C5B -179.4(3) . . . . ?
O9A C4A C5A O10A 6.2(6) . . . . ?
C3A C4A C5A O10A -175.8(3) . . . . ?
O9A C4A C5A C6A -178.9(3) . . . . ?
C3A C4A C5A C6A -1.0(5) . . . . ?
O9B C4B C5B C6B 179.4(3) . . . . ?
C3B C4B C5B C6B 0.2(5) . . . . ?
O9B C4B C5B O10B -6.0(5) . . . . ?
C3B C4B C5B O10B 174.9(3) . . . . ?
O10A C5A C6A C7A 176.8(4) . . . . ?
C4A C5A C6A C7A 1.8(6) . . . . ?
O10B C5B C6B C7B -176.6(3) . . . . ?
C4B C5B C6B C7B -1.8(6) . . . . ?
C5A C6A C7A C8A -1.0(6) . . . . ?
C5B C6B C7B C8B 1.3(6) . . . . ?
C6A C7A C8A C3A -0.6(7) . . . . ?
C4A C3A C8A C7A 1.3(6) . . . . ?
C2A C3A C8A C7A 179.6(4) . . . . ?
C6B C7B C8B C3B 0.9(6) . . . . ?
C4B C3B C8B C7B -2.5(6) . . . . ?
C2B C3B C8B C7B 178.7(3) . . . . ?
O10A C11A C12A C17A -134.7(4) . . . . ?
O10A C11A C12A C13A 46.3(5) . . . . ?
O10B C11B C12B C17B 142.0(4) . . . . ?
O10B C11B C12B C13B -38.8(5) . . . . ?
C17A C12A C13A C14A -1.9(7) . . . . ?
C11A C12A C13A C14A 177.0(5) . . . . ?
C17B C12B C13B C14B 0.5(7) . . . . ?
C11B C12B C13B C14B -178.7(4) . . . . ?
C12A C13A C14A C15A 1.1(9) . . . . ?
C12B C13B C14B C15B 0.4(8) . . . . ?
C13A C14A C15A C16A 0.6(10) . . . . ?
C13B C14B C15B C16B -0.9(10) . . . . ?
C14A C15A C16A C17A -1.4(10) . . . . ?
C14B C15B C16B C17B 0.6(11) . . . . ?
C13A C12A C17A C16A 1.1(7) . . . . ?
C11A C12A C17A C16A -177.8(4) . . . . ?
C15A C16A C17A C12A 0.5(8) . . . . ?
C13B C12B C17B C16B -0.8(8) . . . . ?
C11B C12B C17B C16B 178.3(5) . . . . ?
C15B C16B C17B C12B 0.3(10) . . . . ?
C23A C18A C19A C20A 1.2(9) . . . . ?
C24A C18A C19A C20A -176.6(5) . . . . ?
C23B C18B C19B C20B 0.5(6) . . . . ?
C24B C18B C19B C20B 178.5(4) . . . . ?
C18A C19A C20A C21A 0.6(10) . . . . ?
C18B C19B C20B C21B -1.1(7) . . . . ?
C19A C20A C21A C22A -1.0(11) . . . . ?
C19B C20B C21B C22B 0.8(7) . . . . ?
C20A C21A C22A C23A -0.4(13) . . . . ?
C20B C21B C22B C23B 0.2(8) . . . . ?
C19A C18A C23A C22A -2.6(12) . . . . ?
C24A C18A C23A C22A 175.2(7) . . . . ?
C21A C22A C23A C18A 2.3(14) . . . . ?
C19B C18B C23B C22B 0.5(7) . . . . ?
C24B C18B C23B C22B -177.6(4) . . . . ?
C21B C22B C23B C18B -0.8(8) . . . . ?
C23A C18A C24A O25A -65.9(8) . . . . ?
C19A C18A C24A O25A 111.9(5) . . . . ?
C23B C18B C24B O25B -95.1(5) . . . . ?
C19B C18B C24B O25B 86.9(5) . . . . ?
C31A C26A C27A O32A 178.0(3) . . . . ?
O25A C26A C27A O32A 1.8(5) . . . . ?
C31A C26A C27A C28A 1.7(5) . . . . ?
O25A C26A C27A C28A -174.6(3) . . . . ?
O25B C26B C27B O32B 1.6(5) . . . . ?
C31B C26B C27B O32B -176.8(3) . . . . ?
O25B C26B C27B C28B 177.2(3) . . . . ?
C31B C26B C27B C28B -1.2(5) . . . . ?
O32A C27A C28A C29A -177.1(3) . . . . ?
C26A C27A C28A C29A -0.9(5) . . . . ?
O32A C27A C28A C33A -2.5(5) . . . . ?
C26A C27A C28A C33A 173.7(3) . . . . ?
O32B C27B C28B C29B 176.7(3) . . . . ?
C26B C27B C28B C29B 1.2(5) . . . . ?
O32B C27B C28B C33B 1.0(5) . . . . ?
C26B C27B C28B C33B -174.5(3) . . . . ?
C27A C28A C29A C30A -0.7(6) . . . . ?
C33A C28A C29A C30A -175.5(4) . . . . ?
C27B C28B C29B C30B -0.2(5) . . . . ?
C33B C28B C29B C30B 175.7(3) . . . . ?
C28A C29A C30A C31A 1.5(6) . . . . ?
C28B C29B C30B C31B -0.9(6) . . . . ?
O25A C26A C31A C30A 175.3(4) . . . . ?
C27A C26A C31A C30A -1.0(6) . . . . ?
C29A C30A C31A C26A -0.7(7) . . . . ?
O25B C26B C31B C30B -178.3(3) . . . . ?
C27B C26B C31B C30B 0.1(5) . . . . ?
C29B C30B C31B C26B 0.9(6) . . . . ?
C29A C28A C33A N34A -169.4(4) . . . . ?
C27A C28A C33A N34A 15.9(6) . . . . ?
C29B C28B C33B N34B 170.4(3) . . . . ?
C27B C28B C33B N34B -13.7(6) . . . . ?
C40A C35A C36A C37A 0.0(6) . . . . ?
N34A C35A C36A C37A 179.2(4) . . . . ?
C40B C35B C36B C37B -0.6(5) . . . . ?
N34B C35B C36B C37B 179.5(3) . . . . ?
C35A C36A C37A C38A -1.6(6) . . . . ?
C35B C36B C37B C38B 1.6(6) . . . . ?
C36A C37A C38A C39A 0.8(7) . . . . ?
C36B C37B C38B C39B -0.9(6) . . . . ?
C37A C38A C39A C40A 1.6(6) . . . . ?
C37B C38B C39B C40B -0.7(6) . . . . ?
C38A C39A C40A C35A -3.2(6) . . . . ?
C38A C39A C40A N1A 177.7(4) . . . . ?
C36A C35A C40A C39A 2.3(5) . . . . ?
N34A C35A C40A C39A -176.9(3) . . . . ?
C36A C35A C40A N1A -178.5(3) . . . . ?
N34A C35A C40A N1A 2.3(5) . . . . ?
C36B C35B C40B C39B -1.0(5) . . . . ?
N34B C35B C40B C39B 178.9(3) . . . . ?
C36B C35B C40B N1B 178.8(3) . . . . ?
N34B C35B C40B N1B -1.3(4) . . . . ?
C38B C39B C40B C35B 1.7(5) . . . . ?
C38B C39B C40B N1B -178.1(3) . . . . ?
N41A C42A C43A C44A -178.6(3) . . . . ?
N41B C42B C43B C44B -165.7(3) . . . . ?
C42A C43A C44A C45A -180.0(4) . . . . ?
C42B C43B C44B C45B -178.5(3) . . . . ?
N41A C46A C47A C48A -163.5(4) . . . . ?
N41B C46B C47B C48B 162.5(3) . . . . ?
C46A C47A C48A C49A -171.3(4) . . . . ?
C46B C47B C48B C49B 168.5(3) . . . . ?
N41A C50A C51A C52A -164.4(3) . . . . ?
N41B C50B C51B C52B 170.9(3) . . . . ?
C50A C51A C52A C53A -171.1(4) . . . . ?
C50B C51B C52B C53B 179.6(4) . . . . ?
N41A C54A C55A C56A 168.8(3) . . . . ?
N41B C54B C55B C56B -167.4(3) . . . . ?
C54A C55A C56A C57A -73.9(4) . . . . ?
C54B C55B C56B C57B 70.7(4) . . . . ?
C3A C2A N1A C40A 174.9(3) . . . . ?
C3A C2A N1A U1A -10.9(6) . . . . ?
C39A C40A N1A C2A -33.8(5) . . . . ?
C35A C40A N1A C2A 147.1(3) . . . . ?
C39A C40A N1A U1A 151.4(3) . . . . ?
C35A C40A N1A U1A -27.8(4) . . . . ?
C3B C2B N1B C40B -174.2(3) . . . . ?
C3B C2B N1B U1B 9.6(5) . . . . ?
C35B C40B N1B C2B -150.7(3) . . . . ?
C39B C40B N1B C2B 29.1(5) . . . . ?
C35B C40B N1B U1B 26.0(4) . . . . ?
C39B C40B N1B U1B -154.2(3) . . . . ?
C28A C33A N34A C35A -173.7(3) . . . . ?
C28A C33A N34A U1A 14.6(5) . . . . ?
C36A C35A N34A C33A 33.7(5) . . . . ?
C40A C35A N34A C33A -147.1(3) . . . . ?
C36A C35A N34A U1A -154.0(3) . . . . ?
C40A C35A N34A U1A 25.2(4) . . . . ?
C28B C33B N34B C35B 173.5(3) . . . . ?
C28B C33B N34B U1B -16.3(5) . . . . ?
C36B C35B N34B C33B -34.1(5) . . . . ?
C40B C35B N34B C33B 146.0(3) . . . . ?
C36B C35B N34B U1B 155.0(3) . . . . ?
C40B C35B N34B U1B -24.9(4) . . . . ?
C43A C42A N41A C50A 179.1(3) . . . . ?
C43A C42A N41A C54A 58.2(4) . . . . ?
C43A C42A N41A C46A -59.9(4) . . . . ?
C51A C50A N41A C42A -167.3(3) . . . . ?
C51A C50A N41A C54A -46.6(4) . . . . ?
C51A C50A N41A C46A 70.9(4) . . . . ?
C55A C54A N41A C42A 55.2(4) . . . . ?
C55A C54A N41A C50A -63.5(4) . . . . ?
C55A C54A N41A C46A 176.6(3) . . . . ?
C47A C46A N41A C42A -47.9(4) . . . . ?
C47A C46A N41A C50A 71.2(4) . . . . ?
C47A C46A N41A C54A -168.6(3) . . . . ?
C55B C54B N41B C46B 65.1(4) . . . . ?
C55B C54B N41B C50B -53.5(4) . . . . ?
C55B C54B N41B C42B -174.2(3) . . . . ?
C47B C46B N41B C54B 52.8(4) . . . . ?
C47B C46B N41B C50B 173.7(3) . . . . ?
C47B C46B N41B C42B -64.8(4) . . . . ?
C51B C50B N41B C54B -56.6(4) . . . . ?
C51B C50B N41B C46B -177.4(3) . . . . ?
C51B C50B N41B C42B 61.0(4) . . . . ?
C43B C42B N41B C54B -167.8(3) . . . . ?
C43B C42B N41B C46B -47.4(4) . . . . ?
C43B C42B N41B C50B 71.7(4) . . . . ?
C3A C4A O9A U1A 44.9(5) . . . . ?
C5A C4A O9A U1A -137.3(3) . . . . ?
C3B C4B O9B U1B -38.4(5) . . . . ?
C5B C4B O9B U1B 142.4(3) . . . . ?
C6A C5A O10A C11A 129.2(4) . . . . ?
C4A C5A O10A C11A -55.9(5) . . . . ?
C12A C11A O10A C5A -165.8(3) . . . . ?
C6B C5B O10B C11B -127.4(4) . . . . ?
C4B C5B O10B C11B 57.9(4) . . . . ?
C12B C11B O10B C5B 156.6(3) . . . . ?
C31A C26A O25A C24A 108.2(4) . . . . ?
C27A C26A O25A C24A -75.5(5) . . . . ?
C18A C24A O25A C26A -148.9(4) . . . . ?
C31B C26B O25B C24B -108.4(4) . . . . ?
C27B C26B O25B C24B 73.1(4) . . . . ?
C18B C24B O25B C26B 166.2(3) . . . . ?
C26A C27A O32A U1A 135.5(3) . . . . ?
C28A C27A O32A U1A -48.4(4) . . . . ?
C28B C27B O32B U1B 48.9(4) . . . . ?
C26B C27B O32B U1B -135.7(3) . . . . ?
C4A O9A U1A O2A -129.6(4) . . . . ?
C4A O9A U1A O1A 45.0(4) . . . . ?
C4A O9A U1A O32A 120.5(4) . . . . ?
C4A O9A U1A N34A -38.8(4) . . . . ?
C4A O9A U1A N1A -46.9(4) . . . . ?
C4A O9A U1A Cl1A 141.8(4) . . . . ?
C27A O32A U1A O2A 140.5(3) . . . . ?
C27A O32A U1A O1A -33.6(3) . . . . ?
C27A O32A U1A O9A -109.2(3) . . . . ?
C27A O32A U1A N34A 54.1(3) . . . . ?
C27A O32A U1A N1A 54.9(3) . . . . ?
C27A O32A U1A Cl1A -130.5(3) . . . . ?
C33A N34A U1A O2A -129.9(3) . . . . ?
C35A N34A U1A O2A 58.3(2) . . . . ?
C33A N34A U1A O1A 51.8(3) . . . . ?
C35A N34A U1A O1A -120.0(2) . . . . ?
C33A N34A U1A O9A 135.9(3) . . . . ?
C35A N34A U1A O9A -35.9(3) . . . . ?
C33A N34A U1A O32A -36.4(3) . . . . ?
C35A N34A U1A O32A 151.9(3) . . . . ?
C33A N34A U1A N1A 144.4(3) . . . . ?
C35A N34A U1A N1A -27.4(2) . . . . ?
C33A N34A U1A Cl1A -45.4(3) . . . . ?
C35A N34A U1A Cl1A 142.8(2) . . . . ?
C2A N1A U1A O2A 124.0(3) . . . . ?
C40A N1A U1A O2A -61.8(2) . . . . ?
C2A N1A U1A O1A -60.2(3) . . . . ?
C40A N1A U1A O1A 114.0(2) . . . . ?
C2A N1A U1A O9A 26.8(3) . . . . ?
C40A N1A U1A O9A -159.0(3) . . . . ?
C2A N1A U1A O32A -147.1(3) . . . . ?
C40A N1A U1A O32A 27.1(3) . . . . ?
C2A N1A U1A N34A -146.2(3) . . . . ?
C40A N1A U1A N34A 28.0(2) . . . . ?
C2A N1A U1A Cl1A 42.7(4) . . . . ?
C40A N1A U1A Cl1A -143.1(2) . . . . ?
C4B O9B U1B O1B 121.7(4) . . . . ?
C4B O9B U1B O2B -53.0(4) . . . . ?
C4B O9B U1B O32B -124.6(3) . . . . ?
C4B O9B U1B N34B 29.8(4) . . . . ?
C4B O9B U1B N1B 39.8(3) . . . . ?
C4B O9B U1B Cl1B -150.4(4) . . . . ?
C27B O32B U1B O1B -140.5(3) . . . . ?
C27B O32B U1B O2B 33.5(3) . . . . ?
C27B O32B U1B O9B 105.3(3) . . . . ?
C27B O32B U1B N34B -54.3(3) . . . . ?
C27B O32B U1B N1B -54.9(3) . . . . ?
C27B O32B U1B Cl1B 130.9(3) . . . . ?
C33B N34B U1B O1B 130.7(3) . . . . ?
C35B N34B U1B O1B -59.0(2) . . . . ?
C33B N34B U1B O2B -50.5(3) . . . . ?
C35B N34B U1B O2B 119.8(2) . . . . ?
C33B N34B U1B O9B -133.4(3) . . . . ?
C35B N34B U1B O9B 36.9(3) . . . . ?
C33B N34B U1B O32B 36.6(3) . . . . ?
C35B N34B U1B O32B -153.0(2) . . . . ?
C33B N34B U1B N1B -143.9(3) . . . . ?
C35B N34B U1B N1B 26.5(2) . . . . ?
C33B N34B U1B Cl1B 47.1(3) . . . . ?
C35B N34B U1B Cl1B -142.57(19) . . . . ?
C2B N1B U1B O1B -120.7(3) . . . . ?
C40B N1B U1B O1B 63.1(2) . . . . ?
C2B N1B U1B O2B 64.1(3) . . . . ?
C40B N1B U1B O2B -112.2(2) . . . . ?
C2B N1B U1B O9B -22.0(3) . . . . ?
C40B N1B U1B O9B 161.8(2) . . . . ?
C2B N1B U1B O32B 150.1(3) . . . . ?
C40B N1B U1B O32B -26.1(3) . . . . ?
C2B N1B U1B N34B 149.5(3) . . . . ?
C40B N1B U1B N34B -26.7(2) . . . . ?
C2B N1B U1B Cl1B -40.2(3) . . . . ?
C40B N1B U1B Cl1B 143.58(18) . . . . ?
