#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303309.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_4303309
loop_
_publ_author_name
'Suzanne C. Bart'
'Frank W. Heinemann'
'Christian Anthon'
'Christina Hauser'
'Karsten Meyer'
_publ_contact_author
;                                                                               
        Prof. Dr. K. Meyer       
        Department of Chemistry and Pharmacy
        Inorganic Chemistry
        Universität Erlangen-Nürnberg                   
        Egerlandstr. 1                                     
        D-91058 Erlangen                               
        Bundesrepublik Deutschland                             
;
_publ_contact_author_email       Karsten.Meyer@chemie.uni-erlangen.de
_publ_contact_author_fax         '049 9131 852-7367'
_publ_contact_author_phone       '049 9131 852-7360'
_publ_section_title
;
A New Tripodal Ligand System with Steric and Electronic Modularity for
Uranium Coordination Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9419
_journal_page_last               9426
_journal_paper_doi               10.1021/ic9012697
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C65 H86 N4 O3 U, 2(C5 H12)'
_chemical_formula_sum            'C75 H110 N4 O3 U'
_chemical_formula_weight         1353.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.122(4)
_cell_length_b                   27.122(4)
_cell_length_c                   21.761(3)
_cell_measurement_reflns_used    545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     16007(4)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.80 ° and 216 sec per frame
;
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            150726
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.137
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack H D (1983), Acta Cryst. A39, 876-881
 8307 Friedel pairs used in the refinement of Flack parameter
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         17291
_refine_ls_number_restraints     477
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+66.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                13929
_reflns_number_total             17291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9012697_si_001_1.cif
_cod_data_source_block           sd0805
_cod_original_cell_volume        16008(4)
_cod_original_sg_symbol_Hall     I-4
_cod_database_code               4303309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.735710(8) 0.186675(7) 0.436977(9) 0.02107(6) Uani 1 1 d . . .
O1 O 0.68739(16) 0.12449(16) 0.4648(2) 0.0295(10) Uani 1 1 d . . .
O2 O 0.81581(15) 0.18374(16) 0.45579(18) 0.0257(9) Uani 1 1 d . . .
O3 O 0.69672(17) 0.25543(15) 0.4136(2) 0.0292(10) Uani 1 1 d . . .
N1 N 0.7599(2) 0.10782(19) 0.3664(2) 0.0283(12) Uani 1 1 d . . .
N2 N 0.78555(18) 0.20716(18) 0.3333(2) 0.0235(11) Uani 1 1 d . . .
N3 N 0.6839(2) 0.1749(2) 0.3292(2) 0.0289(12) Uani 1 1 d . . .
N4 N 0.7315(2) 0.2130(2) 0.5354(2) 0.0278(12) Uani 1 1 d . . .
C1 C 0.8098(2) 0.1182(2) 0.3422(3) 0.0291(14) Uani 1 1 d . . .
H1A H 0.8209 0.0900 0.3169 0.035 Uiso 1 1 calc R . .
H1B H 0.8330 0.1220 0.3769 0.035 Uiso 1 1 calc R . .
C2 C 0.8106(2) 0.1647(3) 0.3035(3) 0.0302(15) Uani 1 1 d . . .
H2A H 0.8453 0.1737 0.2949 0.036 Uiso 1 1 calc R . .
H2B H 0.7943 0.1579 0.2636 0.036 Uiso 1 1 calc R . .
C3 C 0.7507(3) 0.2307(3) 0.2901(3) 0.0319(16) Uani 1 1 d . . .
H3A H 0.7684 0.2391 0.2517 0.038 Uiso 1 1 calc R . .
H3B H 0.7385 0.2618 0.3084 0.038 Uiso 1 1 calc R . .
C4 C 0.7065(3) 0.1978(3) 0.2744(3) 0.0338(16) Uani 1 1 d . . .
H4A H 0.6813 0.2178 0.2529 0.041 Uiso 1 1 calc R . .
H4B H 0.7174 0.1715 0.2459 0.041 Uiso 1 1 calc R . .
C5 C 0.6769(2) 0.1214(2) 0.3196(3) 0.0322(15) Uani 1 1 d . . .
H5A H 0.6583 0.1162 0.2810 0.039 Uiso 1 1 calc R . .
H5B H 0.6569 0.1079 0.3538 0.039 Uiso 1 1 calc R . .
C6 C 0.7254(3) 0.0936(3) 0.3161(3) 0.0352(16) Uani 1 1 d . . .
H6A H 0.7187 0.0578 0.3185 0.042 Uiso 1 1 calc R . .
H6B H 0.7412 0.1003 0.2759 0.042 Uiso 1 1 calc R . .
C7 C 0.7639(3) 0.0688(2) 0.4146(3) 0.0344(16) Uani 1 1 d . . .
H7A H 0.7792 0.0834 0.4517 0.041 Uiso 1 1 calc R . .
H7B H 0.7863 0.0426 0.3995 0.041 Uiso 1 1 calc R . .
C8 C 0.7152(2) 0.0453(2) 0.4329(4) 0.0339(14) Uani 1 1 d . . .
C9 C 0.6790(2) 0.0758(3) 0.4591(3) 0.0337(15) Uani 1 1 d . . .
C10 C 0.6335(3) 0.0532(3) 0.4777(3) 0.0378(17) Uani 1 1 d . . .
C11 C 0.6286(3) 0.0027(3) 0.4682(4) 0.0433(18) Uani 1 1 d . . .
H11A H 0.5987 -0.0124 0.4808 0.052 Uiso 1 1 calc R . .
C12 C 0.6646(3) -0.0276(2) 0.4417(4) 0.0424(17) Uani 1 1 d . A .
C13 C 0.7080(3) -0.0045(3) 0.4244(4) 0.0420(18) Uani 1 1 d . . .
H13A H 0.7334 -0.0236 0.4061 0.050 Uiso 1 1 calc R . .
C14 C 0.5927(3) 0.0821(3) 0.5121(4) 0.0425(18) Uani 1 1 d . . .
C15 C 0.5465(3) 0.0510(4) 0.5218(5) 0.072(3) Uani 1 1 d D . .
H15A H 0.5230 0.0693 0.5474 0.109 Uiso 1 1 calc R . .
H15B H 0.5554 0.0201 0.5423 0.109 Uiso 1 1 calc R . .
H15C H 0.5314 0.0437 0.4819 0.109 Uiso 1 1 calc R . .
C16 C 0.5779(3) 0.1282(3) 0.4770(4) 0.054(2) Uani 1 1 d D . .
H16A H 0.5507 0.1446 0.4984 0.081 Uiso 1 1 calc R . .
H16B H 0.5674 0.1191 0.4355 0.081 Uiso 1 1 calc R . .
H16C H 0.6062 0.1506 0.4745 0.081 Uiso 1 1 calc R . .
C17 C 0.6127(3) 0.0974(3) 0.5752(4) 0.056(2) Uani 1 1 d D . .
H17A H 0.5880 0.1172 0.5967 0.084 Uiso 1 1 calc R . .
H17B H 0.6428 0.1169 0.5697 0.084 Uiso 1 1 calc R . .
H17C H 0.6203 0.0678 0.5993 0.084 Uiso 1 1 calc R . .
C18 C 0.6570(3) -0.0832(3) 0.4338(5) 0.055(2) Uani 1 1 d D . .
C19 C 0.6833(12) -0.1003(12) 0.3755(11) 0.070(6) Uani 0.56(5) 1 d PDU A 1
H19A H 0.7190 -0.0987 0.3817 0.106 Uiso 0.56(5) 1 calc PR A 1
H19B H 0.6740 -0.0789 0.3412 0.106 Uiso 0.56(5) 1 calc PR A 1
H19C H 0.6737 -0.1344 0.3663 0.106 Uiso 0.56(5) 1 calc PR A 1
C20 C 0.6834(10) -0.1100(11) 0.4867(11) 0.048(5) Uani 0.56(5) 1 d PDU A 1
H20A H 0.7162 -0.0956 0.4926 0.071 Uiso 0.56(5) 1 calc PR A 1
H20B H 0.6867 -0.1451 0.4766 0.071 Uiso 0.56(5) 1 calc PR A 1
H20C H 0.6641 -0.1064 0.5245 0.071 Uiso 0.56(5) 1 calc PR A 1
C21 C 0.6033(5) -0.0985(12) 0.4308(17) 0.065(5) Uani 0.56(5) 1 d PDU A 1
H21A H 0.5909 -0.0935 0.3889 0.097 Uiso 0.56(5) 1 calc PR A 1
H21B H 0.5840 -0.0785 0.4595 0.097 Uiso 0.56(5) 1 calc PR A 1
H21C H 0.6003 -0.1334 0.4419 0.097 Uiso 0.56(5) 1 calc PR A 1
C19A C 0.6668(15) -0.0993(16) 0.3644(10) 0.070(6) Uani 0.44(5) 1 d PDU A 2
H19D H 0.7013 -0.0928 0.3537 0.105 Uiso 0.44(5) 1 calc PR A 2
H19E H 0.6452 -0.0803 0.3371 0.105 Uiso 0.44(5) 1 calc PR A 2
H19F H 0.6598 -0.1345 0.3597 0.105 Uiso 0.44(5) 1 calc PR A 2
C20A C 0.6959(11) -0.1090(14) 0.4709(16) 0.050(5) Uani 0.44(5) 1 d PDU A 2
H20D H 0.7282 -0.0945 0.4620 0.075 Uiso 0.44(5) 1 calc PR A 2
H20E H 0.6963 -0.1441 0.4601 0.075 Uiso 0.44(5) 1 calc PR A 2
H20F H 0.6885 -0.1054 0.5147 0.075 Uiso 0.44(5) 1 calc PR A 2
C21A C 0.6072(9) -0.1002(16) 0.455(2) 0.067(6) Uani 0.44(5) 1 d PDU A 2
H21D H 0.5828 -0.0940 0.4229 0.101 Uiso 0.44(5) 1 calc PR A 2
H21E H 0.5979 -0.0820 0.4924 0.101 Uiso 0.44(5) 1 calc PR A 2
H21F H 0.6083 -0.1356 0.4643 0.101 Uiso 0.44(5) 1 calc PR A 2
C22 C 0.8205(2) 0.2463(2) 0.3542(3) 0.0300(15) Uani 1 1 d . . .
H22A H 0.8031 0.2683 0.3834 0.036 Uiso 1 1 calc R . .
H22B H 0.8304 0.2664 0.3183 0.036 Uiso 1 1 calc R . .
C23 C 0.8663(2) 0.2267(2) 0.3850(3) 0.0253(13) Uani 1 1 d . . .
C24 C 0.8619(2) 0.1956(2) 0.4369(3) 0.0237(11) Uani 1 1 d . . .
C25 C 0.9056(2) 0.1773(2) 0.4643(3) 0.0235(13) Uani 1 1 d . . .
C26 C 0.9508(2) 0.1923(2) 0.4394(3) 0.0285(12) Uani 1 1 d . . .
H26A H 0.9800 0.1804 0.4584 0.034 Uiso 1 1 calc R . .
C27 C 0.9559(2) 0.2232(3) 0.3889(3) 0.0309(15) Uani 1 1 d . B .
C28 C 0.9116(2) 0.2398(2) 0.3616(3) 0.0318(15) Uani 1 1 d . . .
H28A H 0.9132 0.2605 0.3264 0.038 Uiso 1 1 calc R . .
C29 C 0.9050(2) 0.1406(2) 0.5188(3) 0.0251(13) Uani 1 1 d . . .
C30 C 0.9568(2) 0.1327(3) 0.5460(3) 0.0339(16) Uani 1 1 d . . .
H30A H 0.9545 0.1115 0.5824 0.051 Uiso 1 1 calc R . .
H30B H 0.9709 0.1646 0.5577 0.051 Uiso 1 1 calc R . .
H30C H 0.9780 0.1170 0.5153 0.051 Uiso 1 1 calc R . .
C31 C 0.8857(3) 0.0907(2) 0.4970(3) 0.0354(16) Uani 1 1 d . . .
H31A H 0.8871 0.0670 0.5310 0.053 Uiso 1 1 calc R . .
H31B H 0.9061 0.0788 0.4629 0.053 Uiso 1 1 calc R . .
H31C H 0.8515 0.0942 0.4831 0.053 Uiso 1 1 calc R . .
C32 C 0.8722(3) 0.1595(3) 0.5702(3) 0.0363(16) Uani 1 1 d . . .
H32A H 0.8727 0.1360 0.6045 0.054 Uiso 1 1 calc R . .
H32B H 0.8384 0.1631 0.5551 0.054 Uiso 1 1 calc R . .
H32C H 0.8844 0.1916 0.5844 0.054 Uiso 1 1 calc R . .
C33 C 1.0055(3) 0.2387(3) 0.3629(3) 0.0429(18) Uani 1 1 d D . .
C34 C 1.0080(4) 0.2951(4) 0.3591(6) 0.074(4) Uani 0.861(12) 1 d PDU B 1
H34A H 0.9810 0.3072 0.3332 0.112 Uiso 0.861(12) 1 calc PR B 1
H34B H 1.0396 0.3050 0.3411 0.112 Uiso 0.861(12) 1 calc PR B 1
H34C H 1.0050 0.3091 0.4004 0.112 Uiso 0.861(12) 1 calc PR B 1
C35 C 1.0105(4) 0.2199(5) 0.2979(5) 0.070(3) Uani 0.861(12) 1 d PDU B 1
H35A H 0.9792 0.2242 0.2762 0.105 Uiso 0.861(12) 1 calc PR B 1
H35B H 1.0193 0.1849 0.2987 0.105 Uiso 0.861(12) 1 calc PR B 1
H35C H 1.0364 0.2385 0.2767 0.105 Uiso 0.861(12) 1 calc PR B 1
C36 C 1.0487(3) 0.2230(5) 0.4016(5) 0.067(4) Uani 0.861(12) 1 d PDU B 1
H36A H 1.0519 0.1870 0.4002 0.101 Uiso 0.861(12) 1 calc PR B 1
H36B H 1.0435 0.2336 0.4441 0.101 Uiso 0.861(12) 1 calc PR B 1
H36C H 1.0789 0.2381 0.3856 0.101 Uiso 0.861(12) 1 calc PR B 1
C34A C 1.010(2) 0.2795(19) 0.310(2) 0.072(5) Uani 0.139(12) 1 d PDU B 2
H34D H 0.9780 0.2959 0.3049 0.108 Uiso 0.139(12) 1 calc PR B 2
H34E H 1.0194 0.2636 0.2714 0.108 Uiso 0.139(12) 1 calc PR B 2
H34F H 1.0349 0.3039 0.3216 0.108 Uiso 0.139(12) 1 calc PR B 2
C35A C 1.026(2) 0.1925(13) 0.334(3) 0.069(6) Uani 0.139(12) 1 d PDU B 2
H35D H 1.0174 0.1919 0.2904 0.104 Uiso 0.139(12) 1 calc PR B 2
H35E H 1.0114 0.1636 0.3546 0.104 Uiso 0.139(12) 1 calc PR B 2
H35F H 1.0617 0.1918 0.3390 0.104 Uiso 0.139(12) 1 calc PR B 2
C36A C 1.037(2) 0.255(2) 0.4159(19) 0.069(7) Uani 0.139(12) 1 d PDU B 2
H36D H 1.0168 0.2559 0.4533 0.103 Uiso 0.139(12) 1 calc PR B 2
H36E H 1.0504 0.2875 0.4075 0.103 Uiso 0.139(12) 1 calc PR B 2
H36F H 1.0640 0.2312 0.4215 0.103 Uiso 0.139(12) 1 calc PR B 2
C37 C 0.6342(2) 0.1969(3) 0.3430(3) 0.0357(16) Uani 1 1 d . . .
C38 C 0.6315(3) 0.2521(3) 0.3414(3) 0.0339(15) Uani 1 1 d . . .
C39 C 0.6638(2) 0.2800(2) 0.3786(3) 0.0278(14) Uani 1 1 d . . .
C40 C 0.6598(2) 0.3322(2) 0.3784(3) 0.0290(14) Uani 1 1 d . . .
C41 C 0.6224(3) 0.3527(3) 0.3422(3) 0.0380(17) Uani 1 1 d . . .
H41A H 0.6185 0.3875 0.3429 0.046 Uiso 1 1 calc R . .
C42 C 0.5906(3) 0.3253(3) 0.3053(3) 0.0429(18) Uani 1 1 d . C .
C43 C 0.5967(3) 0.2744(3) 0.3051(3) 0.0361(16) Uani 1 1 d . . .
H43A H 0.5764 0.2547 0.2793 0.043 Uiso 1 1 calc R . .
C44 C 0.6931(3) 0.3667(3) 0.4170(3) 0.0341(16) Uani 1 1 d . . .
C45 C 0.6941(4) 0.4192(3) 0.3906(4) 0.061(2) Uani 1 1 d . . .
H45A H 0.7099 0.4414 0.4202 0.091 Uiso 1 1 calc R . .
H45B H 0.6603 0.4303 0.3828 0.091 Uiso 1 1 calc R . .
H45C H 0.7128 0.4193 0.3521 0.091 Uiso 1 1 calc R . .
C46 C 0.6732(4) 0.3670(4) 0.4811(4) 0.059(2) Uani 1 1 d . . .
H46A H 0.6962 0.3845 0.5081 0.088 Uiso 1 1 calc R . .
H46B H 0.6693 0.3330 0.4955 0.088 Uiso 1 1 calc R . .
H46C H 0.6412 0.3837 0.4816 0.088 Uiso 1 1 calc R . .
C47 C 0.7460(3) 0.3499(3) 0.4195(4) 0.053(2) Uani 1 1 d . . .
H47A H 0.7660 0.3748 0.4406 0.080 Uiso 1 1 calc R . .
H47B H 0.7585 0.3453 0.3776 0.080 Uiso 1 1 calc R . .
H47C H 0.7480 0.3186 0.4418 0.080 Uiso 1 1 calc R . .
C48 C 0.5501(3) 0.3516(3) 0.2677(4) 0.061(3) Uani 1 1 d D . .
C49 C 0.5135(5) 0.3735(6) 0.3105(6) 0.079(4) Uani 0.757(12) 1 d PDU C 1
H49A H 0.5307 0.3894 0.3447 0.119 Uiso 0.757(12) 1 calc PR C 1
H49B H 0.4919 0.3474 0.3265 0.119 Uiso 0.757(12) 1 calc PR C 1
H49C H 0.4935 0.3980 0.2886 0.119 Uiso 0.757(12) 1 calc PR C 1
C50 C 0.5746(4) 0.3967(4) 0.2324(5) 0.056(3) Uani 0.757(12) 1 d PDU C 1
H50A H 0.6027 0.3849 0.2082 0.083 Uiso 0.757(12) 1 calc PR C 1
H50B H 0.5861 0.4212 0.2623 0.083 Uiso 0.757(12) 1 calc PR C 1
H50C H 0.5502 0.4119 0.2051 0.083 Uiso 0.757(12) 1 calc PR C 1
C51 C 0.5289(6) 0.3179(5) 0.2182(6) 0.057(4) Uani 0.757(12) 1 d PDU C 1
H51A H 0.5558 0.3006 0.1973 0.085 Uiso 0.757(12) 1 calc PR C 1
H51B H 0.5104 0.3376 0.1883 0.085 Uiso 0.757(12) 1 calc PR C 1
H51C H 0.5068 0.2937 0.2372 0.085 Uiso 0.757(12) 1 calc PR C 1
C49A C 0.4988(11) 0.3356(15) 0.3045(16) 0.070(6) Uani 0.243(12) 1 d PDU C 2
H49D H 0.4892 0.3021 0.2923 0.105 Uiso 0.243(12) 1 calc PR C 2
H49E H 0.4723 0.3586 0.2939 0.105 Uiso 0.243(12) 1 calc PR C 2
H49F H 0.5046 0.3366 0.3489 0.105 Uiso 0.243(12) 1 calc PR C 2
C50A C 0.5449(15) 0.4060(9) 0.2789(17) 0.073(5) Uani 0.243(12) 1 d PDU C 2
H50D H 0.5756 0.4227 0.2678 0.109 Uiso 0.243(12) 1 calc PR C 2
H50E H 0.5377 0.4118 0.3225 0.109 Uiso 0.243(12) 1 calc PR C 2
H50F H 0.5178 0.4190 0.2538 0.109 Uiso 0.243(12) 1 calc PR C 2
C51A C 0.5388(18) 0.3307(15) 0.2061(12) 0.056(6) Uani 0.243(12) 1 d PDU C 2
H51D H 0.5591 0.3471 0.1749 0.084 Uiso 0.243(12) 1 calc PR C 2
H51E H 0.5039 0.3359 0.1966 0.084 Uiso 0.243(12) 1 calc PR C 2
H51F H 0.5460 0.2953 0.2060 0.084 Uiso 0.243(12) 1 calc PR C 2
C52 C 0.7666(3) 0.2374(2) 0.5785(3) 0.0273(15) Uani 1 1 d . . .
H52A H 0.8007 0.2434 0.5625 0.033 Uiso 1 1 calc R . .
C53 C 0.7622(2) 0.2024(2) 0.6348(3) 0.0274(14) Uani 1 1 d . . .
C54 C 0.7948(3) 0.1884(2) 0.6806(3) 0.0330(15) Uani 1 1 d . . .
H54A H 0.8279 0.1997 0.6808 0.040 Uiso 1 1 calc R . .
C55 C 0.7772(3) 0.1572(3) 0.7263(3) 0.0402(18) Uani 1 1 d . . .
H55A H 0.7991 0.1457 0.7573 0.048 Uiso 1 1 calc R . .
C56 C 0.7284(3) 0.1427(3) 0.7274(3) 0.0430(19) Uani 1 1 d . . .
H56A H 0.7172 0.1219 0.7597 0.052 Uiso 1 1 calc R . .
C57 C 0.6954(3) 0.1577(2) 0.6824(3) 0.0324(15) Uani 1 1 d . . .
H57A H 0.6617 0.1482 0.6838 0.039 Uiso 1 1 calc R . .
C58 C 0.7132(2) 0.1869(3) 0.6357(3) 0.0309(15) Uani 1 1 d . . .
C59 C 0.6895(2) 0.2132(3) 0.5799(3) 0.0313(16) Uani 1 1 d . . .
H59A H 0.6577 0.1990 0.5647 0.038 Uiso 1 1 calc R . .
C60 C 0.6882(3) 0.2675(3) 0.5994(3) 0.0336(16) Uani 1 1 d . . .
C61 C 0.6517(3) 0.2983(3) 0.6208(3) 0.0410(18) Uani 1 1 d . . .
H61A H 0.6186 0.2872 0.6241 0.049 Uiso 1 1 calc R . .
C62 C 0.6644(4) 0.3461(3) 0.6374(3) 0.050(2) Uani 1 1 d . . .
H62A H 0.6394 0.3682 0.6507 0.060 Uiso 1 1 calc R . .
C63 C 0.7118(3) 0.3616(3) 0.6350(3) 0.0436(19) Uani 1 1 d . . .
H63A H 0.7195 0.3946 0.6465 0.052 Uiso 1 1 calc R . .
C64 C 0.7502(3) 0.3298(3) 0.6157(3) 0.0394(18) Uani 1 1 d . . .
H64A H 0.7835 0.3405 0.6149 0.047 Uiso 1 1 calc R . .
C65 C 0.7375(3) 0.2831(2) 0.5982(3) 0.0311(15) Uani 1 1 d . . .
C101 C 0.5345(9) 0.2656(8) 0.4745(12) 0.101(7) Uani 0.50 1 d PDU . .
H10A H 0.5248 0.2579 0.4322 0.151 Uiso 0.50 1 calc PR . .
H10B H 0.5131 0.2479 0.5032 0.151 Uiso 0.50 1 calc PR . .
H10C H 0.5688 0.2555 0.4811 0.151 Uiso 0.50 1 calc PR . .
C102 C 0.5302(9) 0.3162(8) 0.4845(11) 0.090(5) Uani 0.50 1 d PDU . .
H10D H 0.5516 0.3301 0.4519 0.108 Uiso 0.50 1 calc PR . .
H10E H 0.4961 0.3230 0.4704 0.108 Uiso 0.50 1 calc PR . .
C103 C 0.5355(8) 0.3471(7) 0.5276(11) 0.085(4) Uani 0.50 1 d PDU . .
H10F H 0.5705 0.3438 0.5399 0.102 Uiso 0.50 1 calc PR . .
H10G H 0.5162 0.3332 0.5620 0.102 Uiso 0.50 1 calc PR . .
C104 C 0.5263(9) 0.3979(8) 0.5302(11) 0.085(5) Uani 0.50 1 d PDU . .
H10H H 0.5477 0.4137 0.4990 0.102 Uiso 0.50 1 calc PR . .
H10I H 0.4918 0.4030 0.5166 0.102 Uiso 0.50 1 calc PR . .
C105 C 0.5317(11) 0.4215(9) 0.5792(13) 0.122(8) Uani 0.50 1 d PDU . .
H10J H 0.5236 0.4563 0.5723 0.183 Uiso 0.50 1 calc PR . .
H10K H 0.5660 0.4188 0.5930 0.183 Uiso 0.50 1 calc PR . .
H10L H 0.5098 0.4079 0.6108 0.183 Uiso 0.50 1 calc PR . .
C201 C 0.9434(13) 0.1113(11) 0.2532(13) 0.135(9) Uani 0.50 1 d PDU . .
H20G H 0.9387 0.1470 0.2569 0.202 Uiso 0.50 1 calc PR . .
H20H H 0.9148 0.0966 0.2328 0.202 Uiso 0.50 1 calc PR . .
H20I H 0.9732 0.1046 0.2290 0.202 Uiso 0.50 1 calc PR . .
C202 C 0.9486(11) 0.0910(9) 0.3110(12) 0.108(6) Uani 0.50 1 d PDU . .
H20J H 0.9758 0.1116 0.3274 0.129 Uiso 0.50 1 calc PR . .
H20K H 0.9187 0.1041 0.3313 0.129 Uiso 0.50 1 calc PR . .
C203 C 0.9550(9) 0.0526(9) 0.3411(12) 0.100(5) Uani 0.50 1 d PDU . .
H20L H 0.9567 0.0257 0.3105 0.119 Uiso 0.50 1 calc PR . .
H20M H 0.9240 0.0475 0.3643 0.119 Uiso 0.50 1 calc PR . .
C204 C 0.9921(9) 0.0434(8) 0.3819(11) 0.091(5) Uani 0.50 1 d PDU . .
H20N H 1.0229 0.0572 0.3647 0.110 Uiso 0.50 1 calc PR . .
H20O H 0.9848 0.0617 0.4201 0.110 Uiso 0.50 1 calc PR . .
C205 C 1.0000 0.0000 0.3958(13) 0.152(8) Uani 1 2 d SDU . .
H20P H 1.0273 -0.0016 0.4252 0.228 Uiso 0.50 1 calc PR . .
H20Q H 1.0086 -0.0187 0.3587 0.228 Uiso 0.50 1 calc PR . .
H20R H 0.9703 -0.0142 0.4144 0.228 Uiso 0.50 1 calc PR . .
C301 C 0.5816(12) 0.0190(11) 0.2761(16) 0.136(9) Uani 0.50 1 d PDU . .
H30D H 0.5974 0.0044 0.2399 0.204 Uiso 0.50 1 calc PR . .
H30E H 0.5598 -0.0054 0.2952 0.204 Uiso 0.50 1 calc PR . .
H30F H 0.6069 0.0291 0.3056 0.204 Uiso 0.50 1 calc PR . .
C302 C 0.5532(12) 0.0613(11) 0.2578(14) 0.131(7) Uani 0.50 1 d PDU . .
H30G H 0.5768 0.0829 0.2359 0.157 Uiso 0.50 1 calc PR . .
H30H H 0.5303 0.0488 0.2259 0.157 Uiso 0.50 1 calc PR . .
C303 C 0.5266(11) 0.0912(10) 0.2912(13) 0.120(6) Uani 0.50 1 d PDU . .
H30I H 0.5491 0.1031 0.3239 0.143 Uiso 0.50 1 calc PR . .
H30J H 0.5021 0.0700 0.3120 0.143 Uiso 0.50 1 calc PR . .
C304 C 0.5005(11) 0.1326(11) 0.2719(13) 0.118(6) Uani 0.50 1 d PDU . .
H30K H 0.5216 0.1502 0.2419 0.142 Uiso 0.50 1 calc PR . .
H30L H 0.4713 0.1207 0.2492 0.142 Uiso 0.50 1 calc PR . .
C305 C 0.4855(11) 0.1644(10) 0.3104(15) 0.131(8) Uani 0.50 1 d PDU . .
H30M H 0.4684 0.1910 0.2886 0.197 Uiso 0.50 1 calc PR . .
H30N H 0.5138 0.1780 0.3328 0.197 Uiso 0.50 1 calc PR . .
H30O H 0.4628 0.1488 0.3395 0.197 Uiso 0.50 1 calc PR . .
C401 C 0.7066(11) -0.0333(10) 0.8486(14) 0.120(8) Uani 0.50 1 d PDU . .
H40A H 0.7262 -0.0425 0.8847 0.180 Uiso 0.50 1 calc PR . .
H40B H 0.7287 -0.0247 0.8146 0.180 Uiso 0.50 1 calc PR . .
H40C H 0.6857 -0.0611 0.8365 0.180 Uiso 0.50 1 calc PR . .
C402 C 0.6765(14) 0.0079(13) 0.8632(17) 0.162(8) Uani 0.50 1 d PDU . .
H40D H 0.6591 -0.0033 0.9007 0.195 Uiso 0.50 1 calc PR . .
H40E H 0.7009 0.0324 0.8780 0.195 Uiso 0.50 1 calc PR . .
C403 C 0.6451(14) 0.0344(13) 0.8378(19) 0.169(9) Uani 0.50 1 d PDU . .
H40F H 0.6154 0.0132 0.8372 0.203 Uiso 0.50 1 calc PR . .
H40G H 0.6564 0.0356 0.7945 0.203 Uiso 0.50 1 calc PR . .
C404 C 0.6258(15) 0.0816(12) 0.847(2) 0.178(9) Uani 0.50 1 d PDU . .
H40H H 0.6255 0.0883 0.8922 0.214 Uiso 0.50 1 calc PR . .
H40I H 0.6480 0.1060 0.8280 0.214 Uiso 0.50 1 calc PR . .
C405 C 0.5836(15) 0.0876(16) 0.827(3) 0.208(13) Uani 0.50 1 d PDU . .
H40J H 0.5730 0.1216 0.8347 0.312 Uiso 0.50 1 calc PR . .
H40K H 0.5609 0.0648 0.8475 0.312 Uiso 0.50 1 calc PR . .
H40L H 0.5834 0.0812 0.7827 0.312 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
O3 U1 O2 123.00(16) . . ?
O3 U1 O1 115.00(17) . . ?
O2 U1 O1 120.12(16) . . ?
O3 U1 N4 85.78(17) . . ?
O2 U1 N4 83.46(17) . . ?
O1 U1 N4 87.22(18) . . ?
O3 U1 N2 82.69(16) . . ?
O2 U1 N2 70.67(14) . . ?
O1 U1 N2 133.08(16) . . ?
N4 U1 N2 139.05(18) . . ?
O3 U1 N1 130.73(15) . . ?
O2 U1 N1 80.73(15) . . ?
O1 U1 N1 72.46(16) . . ?
N4 U1 N1 142.92(17) . . ?
N2 U1 N1 64.29(16) . . ?
O3 U1 N3 69.90(15) . . ?
O2 U1 N3 130.90(15) . . ?
O1 U1 N3 81.00(16) . . ?
N4 U1 N3 144.87(17) . . ?
N2 U1 N3 64.23(16) . . ?
N1 U1 N3 63.25(15) . . ?
C9 O1 U1 145.1(4) . . ?
C24 O2 U1 147.3(4) . . ?
C39 O3 U1 150.0(4) . . ?
C1 N1 C6 111.2(5) . . ?
C1 N1 C7 108.6(5) . . ?
C6 N1 C7 112.2(5) . . ?
C1 N1 U1 105.8(4) . . ?
C6 N1 U1 117.8(4) . . ?
C7 N1 U1 100.3(4) . . ?
C3 N2 C2 110.4(5) . . ?
C3 N2 C22 107.0(5) . . ?
C2 N2 C22 113.2(5) . . ?
C3 N2 U1 107.5(4) . . ?
C2 N2 U1 115.9(4) . . ?
C22 N2 U1 102.1(3) . . ?
C4 N3 C5 110.6(5) . . ?
C4 N3 C37 111.5(5) . . ?
C5 N3 C37 107.5(5) . . ?
C4 N3 U1 115.4(4) . . ?
C5 N3 U1 107.5(4) . . ?
C37 N3 U1 104.0(4) . . ?
C52 N4 C59 94.4(5) . . ?
C52 N4 U1 134.7(4) . . ?
C59 N4 U1 130.8(4) . . ?
N1 C1 C2 111.7(5) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 113.3(5) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 113.0(6) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 112.8(5) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 112.5(6) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C5 112.3(5) . . ?
N1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C8 114.7(5) . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C13 C8 C9 122.1(7) . . ?
C13 C8 C7 120.0(6) . . ?
C9 C8 C7 117.9(6) . . ?
O1 C9 C8 119.7(6) . . ?
O1 C9 C10 122.6(6) . . ?
C8 C9 C10 117.7(6) . . ?
C11 C10 C9 117.4(7) . . ?
C11 C10 C14 120.2(6) . . ?
C9 C10 C14 122.2(6) . . ?
C10 C11 C12 125.0(7) . . ?
C10 C11 H11A 117.5 . . ?
C12 C11 H11A 117.5 . . ?
C13 C12 C11 116.1(6) . . ?
C13 C12 C18 121.9(7) . . ?
C11 C12 C18 122.1(7) . . ?
C8 C13 C12 121.9(7) . . ?
C8 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C16 C14 C15 108.0(7) . . ?
C16 C14 C17 108.7(7) . . ?
C15 C14 C17 108.5(7) . . ?
C16 C14 C10 111.2(6) . . ?
C15 C14 C10 111.9(7) . . ?
C17 C14 C10 108.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20A C18 C21A 108.8(16) . . ?
C20A C18 C21 124.8(18) . . ?
C20A C18 C19 88.7(17) . . ?
C21A C18 C19 125.8(18) . . ?
C21 C18 C19 109.2(12) . . ?
C20A C18 C12 107.8(16) . . ?
C21A C18 C12 112.8(17) . . ?
C21 C18 C12 113.7(13) . . ?
C19 C18 C12 109.3(13) . . ?
C21A C18 C20 92.4(17) . . ?
C21 C18 C20 110.5(13) . . ?
C19 C18 C20 105.1(13) . . ?
C12 C18 C20 108.6(13) . . ?
C20A C18 C19A 105.4(16) . . ?
C21A C18 C19A 111.0(16) . . ?
C21 C18 C19A 92.5(15) . . ?
C12 C18 C19A 110.7(16) . . ?
C20 C18 C19A 120.2(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N2 C22 C23 114.0(5) . . ?
N2 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N2 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C28 C23 C24 121.5(6) . . ?
C28 C23 C22 118.7(6) . . ?
C24 C23 C22 119.8(5) . . ?
O2 C24 C23 117.4(5) . . ?
O2 C24 C25 124.1(5) . . ?
C23 C24 C25 118.5(5) . . ?
C26 C25 C24 117.8(6) . . ?
C26 C25 C29 119.5(5) . . ?
C24 C25 C29 122.7(5) . . ?
C27 C26 C25 124.7(6) . . ?
C27 C26 H26A 117.6 . . ?
C25 C26 H26A 117.6 . . ?
C26 C27 C28 116.0(6) . . ?
C26 C27 C33 123.4(6) . . ?
C28 C27 C33 120.6(6) . . ?
C23 C28 C27 121.4(6) . . ?
C23 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C32 C29 C31 109.2(5) . . ?
C32 C29 C30 107.3(5) . . ?
C31 C29 C30 108.0(5) . . ?
C32 C29 C25 110.7(5) . . ?
C31 C29 C25 109.7(5) . . ?
C30 C29 C25 112.0(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36A C33 C35A 111(2) . . ?
C36 C33 C35A 73(2) . . ?
C36A C33 C35 140(3) . . ?
C36 C33 C35 111.0(8) . . ?
C36A C33 C27 107(2) . . ?
C36 C33 C27 113.8(6) . . ?
C35A C33 C27 104(2) . . ?
C35 C33 C27 109.6(7) . . ?
C36A C33 C34 74(2) . . ?
C36 C33 C34 106.2(8) . . ?
C35A C33 C34 142(2) . . ?
C35 C33 C34 106.3(8) . . ?
C27 C33 C34 109.6(7) . . ?
C36A C33 C34A 108(2) . . ?
C36 C33 C34A 123(2) . . ?
C35A C33 C34A 105(2) . . ?
C35 C33 C34A 63(2) . . ?
C27 C33 C34A 122(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C38 C37 N3 115.8(6) . . ?
C43 C38 C39 121.2(7) . . ?
C43 C38 C37 119.2(6) . . ?
C39 C38 C37 119.6(6) . . ?
O3 C39 C38 117.9(6) . . ?
O3 C39 C40 123.0(6) . . ?
C38 C39 C40 119.1(6) . . ?
C41 C40 C39 117.0(6) . . ?
C41 C40 C44 119.1(6) . . ?
C39 C40 C44 123.8(6) . . ?
C42 C41 C40 124.1(7) . . ?
C42 C41 H41A 118.0 . . ?
C40 C41 H41A 118.0 . . ?
C43 C42 C41 117.3(6) . . ?
C43 C42 C48 122.8(7) . . ?
C41 C42 C48 119.9(7) . . ?
C38 C43 C42 121.2(7) . . ?
C38 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C46 C44 C47 108.2(7) . . ?
C46 C44 C45 110.5(7) . . ?
C47 C44 C45 106.1(7) . . ?
C46 C44 C40 107.4(6) . . ?
C47 C44 C40 113.0(6) . . ?
C45 C44 C40 111.6(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C51A 125(2) . . ?
C49 C48 C50A 56.2(15) . . ?
C51A C48 C50A 120(2) . . ?
C49 C48 C51 115.5(10) . . ?
C50A C48 C51 131.9(16) . . ?
C49 C48 C42 109.1(7) . . ?
C51A C48 C42 117(2) . . ?
C50A C48 C42 115.8(15) . . ?
C51 C48 C42 111.4(8) . . ?
C49 C48 C50 106.0(9) . . ?
C51A C48 C50 86.8(16) . . ?
C50A C48 C50 50.4(16) . . ?
C51 C48 C50 106.2(8) . . ?
C42 C48 C50 108.3(7) . . ?
C51A C48 C49A 99.3(18) . . ?
C50A C48 C49A 95.7(16) . . ?
C51 C48 C49A 82.4(16) . . ?
C42 C48 C49A 102.6(13) . . ?
C50 C48 C49A 141.6(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C49A H49D 109.5 . . ?
C48 C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C48 C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48 C50A H50D 109.5 . . ?
C48 C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C48 C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C48 C51A H51D 109.5 . . ?
C48 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C48 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N4 C52 C65 101.8(5) . . ?
N4 C52 C53 100.1(5) . . ?
C65 C52 C53 103.5(5) . . ?
N4 C52 H52A 116.3 . . ?
C65 C52 H52A 116.3 . . ?
C53 C52 H52A 116.3 . . ?
C54 C53 C58 121.0(6) . . ?
C54 C53 C52 133.2(6) . . ?
C58 C53 C52 105.6(6) . . ?
C53 C54 C55 117.6(7) . . ?
C53 C54 H54A 121.2 . . ?
C55 C54 H54A 121.2 . . ?
C56 C55 C54 120.9(7) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C57 121.5(7) . . ?
C55 C56 H56A 119.2 . . ?
C57 C56 H56A 119.2 . . ?
C58 C57 C56 117.6(7) . . ?
C58 C57 H57A 121.2 . . ?
C56 C57 H57A 121.2 . . ?
C57 C58 C53 121.3(6) . . ?
C57 C58 C59 134.3(6) . . ?
C53 C58 C59 104.3(6) . . ?
N4 C59 C60 101.4(5) . . ?
N4 C59 C58 101.0(5) . . ?
C60 C59 C58 103.6(5) . . ?
N4 C59 H59A 116.2 . . ?
C60 C59 H59A 116.2 . . ?
C58 C59 H59A 116.2 . . ?
C61 C60 C65 120.6(7) . . ?
C61 C60 C59 133.8(7) . . ?
C65 C60 C59 105.3(6) . . ?
C60 C61 C62 118.4(8) . . ?
C60 C61 H61A 120.8 . . ?
C62 C61 H61A 120.8 . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 H62A 119.5 . . ?
C61 C62 H62A 119.5 . . ?
C62 C63 C64 121.3(8) . . ?
C62 C63 H63A 119.3 . . ?
C64 C63 H63A 119.3 . . ?
C65 C64 C63 117.5(8) . . ?
C65 C64 H64A 121.2 . . ?
C63 C64 H64A 121.2 . . ?
C64 C65 C60 121.0(7) . . ?
C64 C65 C52 134.2(7) . . ?
C60 C65 C52 104.7(6) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C101 139(2) . . ?
C103 C102 H10D 102.3 . . ?
C101 C102 H10D 102.3 . . ?
C103 C102 H10E 102.3 . . ?
C101 C102 H10E 102.3 . . ?
H10D C102 H10E 104.9 . . ?
C102 C103 C104 131(2) . . ?
C102 C103 H10F 104.4 . . ?
C104 C103 H10F 104.4 . . ?
C102 C103 H10G 104.4 . . ?
C104 C103 H10G 104.4 . . ?
H10F C103 H10G 105.6 . . ?
C105 C104 C103 121(2) . . ?
C105 C104 H10H 107.1 . . ?
C103 C104 H10H 107.1 . . ?
C105 C104 H10I 107.1 . . ?
C103 C104 H10I 107.1 . . ?
H10H C104 H10I 106.8 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C202 C201 H20G 109.5 . . ?
C202 C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
C202 C201 H20I 109.5 . . ?
H20G C201 H20I 109.5 . . ?
H20H C201 H20I 109.5 . . ?
C203 C202 C201 146(3) . . ?
C203 C202 H20J 100.3 . . ?
C201 C202 H20J 100.3 . . ?
C203 C202 H20K 100.3 . . ?
C201 C202 H20K 100.3 . . ?
H20J C202 H20K 104.3 . . ?
C202 C203 C204 127(2) . . ?
C202 C203 H20L 105.6 . . ?
C204 C203 H20L 105.6 . . ?
C202 C203 H20M 105.6 . . ?
C204 C203 H20M 105.6 . . ?
H20L C203 H20M 106.1 . . ?
C205 C204 C203 118(2) . . ?
C205 C204 H20N 107.9 . . ?
C203 C204 H20N 107.9 . . ?
C205 C204 H20O 107.9 . . ?
C203 C204 H20O 107.9 . . ?
H20N C204 H20O 107.2 . . ?
C204 C205 H20P 109.5 . . ?
C204 C205 H20Q 109.5 . . ?
H20P C205 H20Q 109.5 . . ?
C204 C205 H20R 109.5 . . ?
H20P C205 H20R 109.5 . . ?
H20Q C205 H20R 109.5 . . ?
C302 C301 H30D 109.5 . . ?
C302 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C302 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C303 C302 C301 130(3) . . ?
C303 C302 H30G 104.9 . . ?
C301 C302 H30G 104.9 . . ?
C303 C302 H30H 104.9 . . ?
C301 C302 H30H 104.9 . . ?
H30G C302 H30H 105.8 . . ?
C302 C303 C304 128(3) . . ?
C302 C303 H30I 105.3 . . ?
C304 C303 H30I 105.3 . . ?
C302 C303 H30J 105.3 . . ?
C304 C303 H30J 105.3 . . ?
H30I C303 H30J 106.0 . . ?
C305 C304 C303 121(3) . . ?
C305 C304 H30K 107.1 . . ?
C303 C304 H30K 107.1 . . ?
C305 C304 H30L 107.1 . . ?
C303 C304 H30L 107.1 . . ?
H30K C304 H30L 106.8 . . ?
C304 C305 H30M 109.5 . . ?
C304 C305 H30N 109.5 . . ?
H30M C305 H30N 109.5 . . ?
C304 C305 H30O 109.5 . . ?
H30M C305 H30O 109.5 . . ?
H30N C305 H30O 109.5 . . ?
C402 C401 H40A 109.5 . . ?
C402 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C402 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C403 C402 C401 138(3) . . ?
C403 C402 H40D 102.5 . . ?
C401 C402 H40D 102.5 . . ?
C403 C402 H40E 102.5 . . ?
C401 C402 H40E 102.5 . . ?
H40D C402 H40E 104.9 . . ?
C402 C403 C404 136(3) . . ?
C402 C403 H40F 103.2 . . ?
C404 C403 H40F 103.2 . . ?
C402 C403 H40G 103.2 . . ?
C404 C403 H40G 103.2 . . ?
H40F C403 H40G 105.2 . . ?
C405 C404 C403 114(3) . . ?
C405 C404 H40H 108.7 . . ?
C403 C404 H40H 108.7 . . ?
C405 C404 H40I 108.7 . . ?
C403 C404 H40I 108.7 . . ?
H40H C404 H40I 107.6 . . ?
C404 C405 H40J 109.5 . . ?
C404 C405 H40K 109.4 . . ?
H40J C405 H40K 109.5 . . ?
C404 C405 H40L 109.5 . . ?
H40J C405 H40L 109.5 . . ?
H40K C405 H40L 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 O3 2.203(4) . ?
U1 O2 2.212(4) . ?
U1 O1 2.220(4) . ?
U1 N4 2.260(5) . ?
U1 N2 2.688(5) . ?
U1 N1 2.714(5) . ?
U1 N3 2.752(5) . ?
O1 C9 1.347(8) . ?
O2 C24 1.355(7) . ?
O3 C39 1.351(8) . ?
N1 C1 1.479(8) . ?
N1 C6 1.492(8) . ?
N1 C7 1.496(8) . ?
N2 C3 1.479(8) . ?
N2 C2 1.486(8) . ?
N2 C22 1.495(9) . ?
N3 C4 1.478(9) . ?
N3 C5 1.479(8) . ?
N3 C37 1.504(9) . ?
N4 C52 1.492(8) . ?
N4 C59 1.495(8) . ?
C1 C2 1.517(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.378(9) . ?
C8 C9 1.406(10) . ?
C9 C10 1.436(10) . ?
C10 C11 1.390(10) . ?
C10 C14 1.551(11) . ?
C11 C12 1.400(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(10) . ?
C12 C18 1.533(10) . ?
C13 H13A 0.9500 . ?
C14 C16 1.519(11) . ?
C14 C15 1.523(11) . ?
C14 C17 1.532(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20A 1.50(2) . ?
C18 C21A 1.50(2) . ?
C18 C21 1.517(14) . ?
C18 C19 1.526(16) . ?
C18 C20 1.537(15) . ?
C18 C19A 1.59(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.506(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.378(9) . ?
C23 C24 1.415(9) . ?
C24 C25 1.416(8) . ?
C25 C26 1.401(8) . ?
C25 C29 1.547(8) . ?
C26 C27 1.391(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.415(9) . ?
C27 C33 1.517(9) . ?
C28 H28A 0.9500 . ?
C29 C32 1.519(9) . ?
C29 C31 1.526(9) . ?
C29 C30 1.541(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36A 1.50(3) . ?
C33 C36 1.503(10) . ?
C33 C35A 1.50(2) . ?
C33 C35 1.510(11) . ?
C33 C34 1.533(12) . ?
C33 C34A 1.60(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.499(10) . ?
C38 C43 1.373(9) . ?
C38 C39 1.412(10) . ?
C39 C40 1.418(9) . ?
C40 C41 1.399(9) . ?
C40 C44 1.550(10) . ?
C41 C42 1.394(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.389(10) . ?
C42 C48 1.545(10) . ?
C43 H43A 0.9500 . ?
C44 C46 1.494(11) . ?
C44 C47 1.507(11) . ?
C44 C45 1.534(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.486(12) . ?
C48 C51A 1.49(2) . ?
C48 C50A 1.50(2) . ?
C48 C51 1.527(13) . ?
C48 C50 1.589(12) . ?
C48 C49A 1.66(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 C65 1.530(9) . ?
C52 C53 1.556(9) . ?
C52 H52A 1.0000 . ?
C53 C54 1.387(9) . ?
C53 C58 1.392(9) . ?
C54 C55 1.389(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.382(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.376(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.548(9) . ?
C59 C60 1.534(10) . ?
C59 H59A 1.0000 . ?
C60 C61 1.378(10) . ?
C60 C65 1.400(10) . ?
C61 C62 1.388(12) . ?
C61 H61A 0.9500 . ?
C62 C63 1.355(12) . ?
C62 H62A 0.9500 . ?
C63 C64 1.416(11) . ?
C63 H63A 0.9500 . ?
C64 C65 1.368(10) . ?
C64 H64A 0.9500 . ?
C101 C102 1.39(2) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.27(2) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.40(2) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 C105 1.25(2) . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C201 C202 1.38(2) . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C201 H20I 0.9800 . ?
C202 C203 1.24(2) . ?
C202 H20J 0.9900 . ?
C202 H20K 0.9900 . ?
C203 C204 1.36(2) . ?
C203 H20L 0.9900 . ?
C203 H20M 0.9900 . ?
C204 C205 1.23(2) . ?
C204 H20N 0.9900 . ?
C204 H20O 0.9900 . ?
C205 H20P 0.9800 . ?
C205 H20Q 0.9800 . ?
C205 H20R 0.9800 . ?
C301 C302 1.44(2) . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
C302 C303 1.31(2) . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C303 C304 1.39(2) . ?
C303 H30I 0.9900 . ?
C303 H30J 0.9900 . ?
C304 C305 1.27(2) . ?
C304 H30K 0.9900 . ?
C304 H30L 0.9900 . ?
C305 H30M 0.9800 . ?
C305 H30N 0.9800 . ?
C305 H30O 0.9800 . ?
C401 C402 1.42(2) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C402 C403 1.25(2) . ?
C402 H40D 0.9900 . ?
C402 H40E 0.9900 . ?
C403 C404 1.40(2) . ?
C403 H40F 0.9900 . ?
C403 H40G 0.9900 . ?
C404 C405 1.24(2) . ?
C404 H40H 0.9900 . ?
C404 H40I 0.9900 . ?
C405 H40J 0.9800 . ?
C405 H40K 0.9800 . ?
C405 H40L 0.9800 . ?
