#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006292.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_7006292
loop_
_publ_author_name
'Bertke, Jeffrey A.'
'Bunge, Scott D.'
_publ_section_title
;
 Stable analogs of the uranyl ion containing
 1,1,3,3-tetramethylguanidine.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4647
_journal_page_last               4649
_journal_paper_doi               10.1039/b712054k
_journal_year                    2007
_chemical_formula_sum            'C52 H84 N6 O4 U'
_chemical_formula_weight         1095.28
_chemical_name_common            '(2a) (UO2OC6H3-2,6-(C(CH3)3)2HTMG2)*2TOL'
_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                 103.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.403(3)
_cell_length_b                   11.0272(12)
_cell_length_c                   20.892(2)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.19
_cell_volume                     5253.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41234
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  0.6337
_exptl_absorpt_correction_T_min  0.3980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.2498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                7040
_reflns_number_total             9305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712054k.txt
_cod_data_source_block           jab049_mono
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006292
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 0.249754(8) 0.451246(16) 0.168201(9) 0.01066(8) Uani 1 1 d . . .
O1 O 0.17967(16) 0.5958(3) 0.16214(18) 0.0140(8) Uani 1 1 d . . .
O2 O 0.32096(15) 0.3101(3) 0.17868(17) 0.0118(8) Uani 1 1 d . . .
O3 O 0.26232(16) 0.4991(3) 0.09107(18) 0.0148(8) Uani 1 1 d . . .
O4 O 0.23672(17) 0.4014(3) 0.24431(18) 0.0164(8) Uani 1 1 d . . .
N1 N 0.31473(19) 0.6122(4) 0.2243(2) 0.0156(10) Uani 1 1 d . . .
H1A H 0.3190 0.6081 0.2672 0.019 Uiso 1 1 calc R . .
N2 N 0.3798(2) 0.6864(4) 0.1646(2) 0.0164(10) Uani 1 1 d . . .
N3 N 0.3423(2) 0.8173(4) 0.2315(2) 0.0166(10) Uani 1 1 d . . .
N4 N 0.17010(19) 0.3276(4) 0.1054(2) 0.0159(10) Uani 1 1 d . . .
H4 H 0.1722 0.3188 0.0641 0.019 Uiso 1 1 calc R . .
N5 N 0.1315(2) 0.1829(4) 0.1652(2) 0.0165(10) Uani 1 1 d . . .
N6 N 0.0674(2) 0.3003(4) 0.0884(2) 0.0178(10) Uani 1 1 d . . .
C1 C 0.1383(2) 0.6809(5) 0.1597(3) 0.0119(11) Uani 1 1 d . . .
C2 C 0.1048(2) 0.6848(5) 0.2101(3) 0.0149(12) Uani 1 1 d . . .
C3 C 0.0597(2) 0.7695(5) 0.2033(3) 0.0175(12) Uani 1 1 d . . .
H3 H 0.0365 0.7707 0.2352 0.021 Uiso 1 1 calc R . .
C4 C 0.0473(2) 0.8519(5) 0.1523(3) 0.0216(13) Uani 1 1 d . . .
H4A H 0.0159 0.9078 0.1489 0.026 Uiso 1 1 calc R . .
C5 C 0.0812(2) 0.8516(5) 0.1064(3) 0.0178(12) Uani 1 1 d . . .
H5 H 0.0733 0.9098 0.0720 0.021 Uiso 1 1 calc R . .
C6 C 0.1269(2) 0.7690(5) 0.1083(3) 0.0151(12) Uani 1 1 d . . .
C7 C 0.1162(2) 0.5972(5) 0.2688(3) 0.0159(12) Uani 1 1 d . . .
C8 C 0.0759(3) 0.6214(5) 0.3162(3) 0.0237(14) Uani 1 1 d . . .
H8A H 0.0810 0.7054 0.3319 0.036 Uiso 1 1 calc R . .
H8B H 0.0861 0.5660 0.3537 0.036 Uiso 1 1 calc R . .
H8C H 0.0350 0.6084 0.2934 0.036 Uiso 1 1 calc R . .
C9 C 0.1044(3) 0.4657(5) 0.2444(3) 0.0189(13) Uani 1 1 d . . .
H9A H 0.0629 0.4569 0.2226 0.028 Uiso 1 1 calc R . .
H9B H 0.1140 0.4101 0.2819 0.028 Uiso 1 1 calc R . .
H9C H 0.1288 0.4466 0.2133 0.028 Uiso 1 1 calc R . .
C10 C 0.1797(2) 0.6129(5) 0.3094(3) 0.0171(12) Uani 1 1 d . . .
H10A H 0.2071 0.6070 0.2803 0.026 Uiso 1 1 calc R . .
H10B H 0.1884 0.5492 0.3429 0.026 Uiso 1 1 calc R . .
H10C H 0.1837 0.6925 0.3308 0.026 Uiso 1 1 calc R . .
C11 C 0.1633(2) 0.7754(5) 0.0550(3) 0.0173(12) Uani 1 1 d . . .
C12 C 0.1523(2) 0.6599(5) 0.0118(3) 0.0187(12) Uani 1 1 d . . .
H12A H 0.1632 0.5881 0.0394 0.028 Uiso 1 1 calc R . .
H12B H 0.1761 0.6633 -0.0213 0.028 Uiso 1 1 calc R . .
H12C H 0.1107 0.6553 -0.0102 0.028 Uiso 1 1 calc R . .
C13 C 0.2290(2) 0.7915(5) 0.0870(3) 0.0197(13) Uani 1 1 d . . .
H13A H 0.2349 0.8679 0.1115 0.030 Uiso 1 1 calc R . .
H13B H 0.2515 0.7929 0.0527 0.030 Uiso 1 1 calc R . .
H13C H 0.2424 0.7238 0.1170 0.030 Uiso 1 1 calc R . .
C14 C 0.1463(3) 0.8849(5) 0.0084(3) 0.0216(13) Uani 1 1 d . . .
H14A H 0.1050 0.8782 -0.0144 0.032 Uiso 1 1 calc R . .
H14B H 0.1708 0.8856 -0.0239 0.032 Uiso 1 1 calc R . .
H14C H 0.1524 0.9602 0.0339 0.032 Uiso 1 1 calc R . .
C15 C 0.3702(2) 0.2436(5) 0.1870(3) 0.0135(11) Uani 1 1 d . . .
C16 C 0.4079(2) 0.2284(5) 0.2512(3) 0.0125(11) Uani 1 1 d . . .
C17 C 0.4630(2) 0.1801(5) 0.2554(3) 0.0168(12) Uani 1 1 d . . .
H17 H 0.4893 0.1774 0.2973 0.020 Uiso 1 1 calc R . .
C18 C 0.4820(3) 0.1355(6) 0.2020(3) 0.0239(14) Uani 1 1 d . . .
H18 H 0.5208 0.1060 0.2065 0.029 Uiso 1 1 calc R . .
C19 C 0.4425(3) 0.1352(5) 0.1417(3) 0.0196(12) Uani 1 1 d . . .
H19 H 0.4539 0.0978 0.1055 0.024 Uiso 1 1 calc R . .
C20 C 0.3870(2) 0.1870(5) 0.1317(3) 0.0126(11) Uani 1 1 d . . .
C21 C 0.3890(2) 0.2620(5) 0.3151(3) 0.0137(11) Uani 1 1 d . . .
C22 C 0.3295(2) 0.2030(5) 0.3154(3) 0.0158(12) Uani 1 1 d . . .
H22A H 0.3153 0.2327 0.3532 0.024 Uiso 1 1 calc R . .
H22B H 0.3342 0.1148 0.3184 0.024 Uiso 1 1 calc R . .
H22C H 0.3012 0.2241 0.2748 0.024 Uiso 1 1 calc R . .
C23 C 0.4320(2) 0.2114(5) 0.3765(3) 0.0189(12) Uani 1 1 d . . .
H23A H 0.4704 0.2498 0.3808 0.028 Uiso 1 1 calc R . .
H23B H 0.4359 0.1235 0.3719 0.028 Uiso 1 1 calc R . .
H23C H 0.4170 0.2287 0.4157 0.028 Uiso 1 1 calc R . .
C24 C 0.3871(3) 0.3989(5) 0.3242(3) 0.0187(12) Uani 1 1 d . . .
H24A H 0.3588 0.4347 0.2872 0.028 Uiso 1 1 calc R . .
H24B H 0.4261 0.4331 0.3259 0.028 Uiso 1 1 calc R . .
H24C H 0.3753 0.4171 0.3653 0.028 Uiso 1 1 calc R . .
C25 C 0.3464(2) 0.1821(5) 0.0626(3) 0.0152(12) Uani 1 1 d . . .
C26 C 0.2851(3) 0.1380(5) 0.0650(3) 0.0210(13) Uani 1 1 d . . .
H26A H 0.2649 0.2011 0.0846 0.032 Uiso 1 1 calc R . .
H26B H 0.2882 0.0642 0.0917 0.032 Uiso 1 1 calc R . .
H26C H 0.2628 0.1205 0.0204 0.032 Uiso 1 1 calc R . .
C27 C 0.3440(2) 0.3074(5) 0.0304(3) 0.0166(12) Uani 1 1 d . . .
H27A H 0.3199 0.3031 -0.0144 0.025 Uiso 1 1 calc R . .
H27B H 0.3838 0.3332 0.0291 0.025 Uiso 1 1 calc R . .
H27C H 0.3268 0.3658 0.0560 0.025 Uiso 1 1 calc R . .
C28 C 0.3696(3) 0.0937(5) 0.0171(3) 0.0235(14) Uani 1 1 d . . .
H28A H 0.3768 0.0143 0.0385 0.035 Uiso 1 1 calc R . .
H28B H 0.4062 0.1253 0.0085 0.035 Uiso 1 1 calc R . .
H28C H 0.3404 0.0854 -0.0244 0.035 Uiso 1 1 calc R . .
C29 C 0.3450(2) 0.7031(5) 0.2075(3) 0.0139(12) Uani 1 1 d . . .
C30 C 0.3979(3) 0.5656(5) 0.1490(3) 0.0212(13) Uani 1 1 d . . .
H30A H 0.3959 0.5100 0.1850 0.032 Uiso 1 1 calc R . .
H30B H 0.4382 0.5688 0.1431 0.032 Uiso 1 1 calc R . .
H30C H 0.3718 0.5368 0.1084 0.032 Uiso 1 1 calc R . .
C31 C 0.3889(3) 0.7829(5) 0.1190(3) 0.0215(13) Uani 1 1 d . . .
H31A H 0.3623 0.8507 0.1213 0.032 Uiso 1 1 calc R . .
H31B H 0.3808 0.7508 0.0741 0.032 Uiso 1 1 calc R . .
H31C H 0.4296 0.8112 0.1313 0.032 Uiso 1 1 calc R . .
C32 C 0.3940(3) 0.8981(5) 0.2480(3) 0.0219(13) Uani 1 1 d . . .
H32A H 0.4282 0.8563 0.2387 0.033 Uiso 1 1 calc R . .
H32B H 0.4017 0.9193 0.2947 0.033 Uiso 1 1 calc R . .
H32C H 0.3863 0.9721 0.2214 0.033 Uiso 1 1 calc R . .
C33 C 0.2925(3) 0.8550(5) 0.2580(3) 0.0204(12) Uani 1 1 d . . .
H33A H 0.2581 0.8063 0.2381 0.031 Uiso 1 1 calc R . .
H33B H 0.2841 0.9409 0.2480 0.031 Uiso 1 1 calc R . .
H33C H 0.3019 0.8432 0.3057 0.031 Uiso 1 1 calc R . .
C34 C 0.1245(2) 0.2708(5) 0.1192(3) 0.0134(11) Uani 1 1 d . . .
C35 C 0.0904(2) 0.1662(5) 0.2083(3) 0.0187(12) Uani 1 1 d . . .
H35A H 0.0581 0.2244 0.1962 0.028 Uiso 1 1 calc R . .
H35B H 0.1110 0.1797 0.2540 0.028 Uiso 1 1 calc R . .
H35C H 0.0747 0.0835 0.2033 0.028 Uiso 1 1 calc R . .
C36 C 0.1867(2) 0.1199(5) 0.1869(3) 0.0227(14) Uani 1 1 d . . .
H36A H 0.2104 0.1299 0.1541 0.034 Uiso 1 1 calc R . .
H36B H 0.1793 0.0335 0.1923 0.034 Uiso 1 1 calc R . .
H36C H 0.2078 0.1538 0.2290 0.034 Uiso 1 1 calc R . .
C37 C 0.0549(3) 0.4189(5) 0.0579(3) 0.0240(14) Uani 1 1 d . . .
H37A H 0.0818 0.4791 0.0829 0.036 Uiso 1 1 calc R . .
H37B H 0.0144 0.4418 0.0575 0.036 Uiso 1 1 calc R . .
H37C H 0.0602 0.4157 0.0127 0.036 Uiso 1 1 calc R . .
C38 C 0.0223(3) 0.2089(6) 0.0693(3) 0.0243(14) Uani 1 1 d . . .
H38A H 0.0381 0.1293 0.0849 0.036 Uiso 1 1 calc R . .
H38B H 0.0092 0.2074 0.0214 0.036 Uiso 1 1 calc R . .
H38C H -0.0110 0.2281 0.0888 0.036 Uiso 1 1 calc R . .
C39 C 0.1268(3) 0.1874(6) 0.4043(3) 0.0257(14) Uani 1 1 d . . .
C40 C 0.1810(3) 0.1515(6) 0.3955(3) 0.0303(15) Uani 1 1 d . . .
H40 H 0.2140 0.2024 0.4107 0.036 Uiso 1 1 calc R . .
C41 C 0.1885(3) 0.0424(6) 0.3649(4) 0.0362(17) Uani 1 1 d . . .
H41 H 0.2262 0.0189 0.3598 0.043 Uiso 1 1 calc R . .
C42 C 0.1404(3) -0.0317(6) 0.3420(3) 0.0317(16) Uani 1 1 d . . .
H42 H 0.1451 -0.1066 0.3213 0.038 Uiso 1 1 calc R . .
C43 C 0.0850(3) 0.0041(6) 0.3493(3) 0.0315(16) Uani 1 1 d . . .
H43 H 0.0518 -0.0459 0.3333 0.038 Uiso 1 1 calc R . .
C44 C 0.0787(3) 0.1127(6) 0.3800(3) 0.0252(14) Uani 1 1 d . . .
H44 H 0.0409 0.1369 0.3846 0.030 Uiso 1 1 calc R . .
C45 C 0.1194(3) 0.3077(6) 0.4366(3) 0.0381(18) Uani 1 1 d . . .
H45A H 0.1407 0.3057 0.4827 0.057 Uiso 1 1 calc R . .
H45B H 0.0776 0.3222 0.4344 0.057 Uiso 1 1 calc R . .
H45C H 0.1350 0.3731 0.4137 0.057 Uiso 1 1 calc R . .
C46 C 0.4146(3) 0.8240(5) 0.4335(3) 0.0213(13) Uani 1 1 d . . .
C47 C 0.3919(3) 0.7102(6) 0.4108(3) 0.0271(15) Uani 1 1 d . . .
H47 H 0.4161 0.6532 0.3953 0.033 Uiso 1 1 calc R . .
C48 C 0.3347(3) 0.6805(6) 0.4110(3) 0.0271(15) Uani 1 1 d . . .
H48 H 0.3196 0.6033 0.3954 0.033 Uiso 1 1 calc R . .
C49 C 0.2990(3) 0.7626(6) 0.4337(3) 0.0257(14) Uani 1 1 d . . .
H49 H 0.2595 0.7421 0.4337 0.031 Uiso 1 1 calc R . .
C50 C 0.3213(3) 0.8742(6) 0.4563(3) 0.0274(15) Uani 1 1 d . . .
H50 H 0.2972 0.9306 0.4723 0.033 Uiso 1 1 calc R . .
C51 C 0.3782(3) 0.9046(6) 0.4559(3) 0.0235(14) Uani 1 1 d . . .
H51 H 0.3927 0.9823 0.4712 0.028 Uiso 1 1 calc R . .
C52 C 0.4780(3) 0.8550(6) 0.4345(3) 0.0314(15) Uani 1 1 d . . .
H52A H 0.4840 0.9425 0.4409 0.047 Uiso 1 1 calc R . .
H52B H 0.4870 0.8312 0.3926 0.047 Uiso 1 1 calc R . .
H52C H 0.5038 0.8113 0.4705 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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
O4 U1 O3 179.03(17) . . ?
O4 U1 O2 88.36(15) . . ?
O3 U1 O2 91.34(15) . . ?
O4 U1 O1 89.99(15) . . ?
O3 U1 O1 90.34(15) . . ?
O2 U1 O1 177.56(12) . . ?
O4 U1 N4 92.54(16) . . ?
O3 U1 N4 86.59(16) . . ?
O2 U1 N4 97.19(14) . . ?
O1 U1 N4 84.68(14) . . ?
O4 U1 N1 90.52(17) . . ?
O3 U1 N1 90.42(16) . . ?
O2 U1 N1 95.02(14) . . ?
O1 U1 N1 83.19(14) . . ?
N4 U1 N1 167.48(15) . . ?
C1 O1 U1 179.0(3) . . ?
C15 O2 U1 169.4(3) . . ?
C29 N1 U1 137.2(4) . . ?
C29 N1 H1A 111.4 . . ?
U1 N1 H1A 111.4 . . ?
C29 N2 C30 121.5(5) . . ?
C29 N2 C31 121.7(5) . . ?
C30 N2 C31 115.0(4) . . ?
C29 N3 C33 120.6(5) . . ?
C29 N3 C32 122.7(5) . . ?
C33 N3 C32 114.9(4) . . ?
C34 N4 U1 134.7(4) . . ?
C34 N4 H4 112.7 . . ?
U1 N4 H4 112.7 . . ?
C34 N5 C36 121.6(5) . . ?
C34 N5 C35 122.4(5) . . ?
C36 N5 C35 114.1(4) . . ?
C34 N6 C38 122.1(5) . . ?
C34 N6 C37 119.4(5) . . ?
C38 N6 C37 116.2(5) . . ?
O1 C1 C6 121.1(5) . . ?
O1 C1 C2 119.8(5) . . ?
C6 C1 C2 119.1(5) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 C7 119.6(5) . . ?
C1 C2 C7 122.4(5) . . ?
C4 C3 C2 122.9(5) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C11 119.4(5) . . ?
C1 C6 C11 122.1(5) . . ?
C2 C7 C8 112.6(5) . . ?
C2 C7 C9 110.0(4) . . ?
C8 C7 C9 106.6(5) . . ?
C2 C7 C10 110.0(4) . . ?
C8 C7 C10 106.2(5) . . ?
C9 C7 C10 111.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 105.8(4) . . ?
C13 C11 C6 110.5(4) . . ?
C14 C11 C6 112.6(5) . . ?
C13 C11 C12 111.4(5) . . ?
C14 C11 C12 106.8(4) . . ?
C6 C11 C12 109.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 120.7(5) . . ?
O2 C15 C20 120.8(5) . . ?
C16 C15 C20 118.4(5) . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 C21 118.9(5) . . ?
C15 C16 C21 122.9(5) . . ?
C16 C17 C18 123.5(5) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 117.7(5) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C18 C19 C20 123.0(5) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C15 118.0(5) . . ?
C19 C20 C25 118.9(5) . . ?
C15 C20 C25 123.0(5) . . ?
C24 C21 C22 111.6(5) . . ?
C24 C21 C16 111.5(4) . . ?
C22 C21 C16 109.8(4) . . ?
C24 C21 C23 106.6(4) . . ?
C22 C21 C23 105.4(4) . . ?
C16 C21 C23 111.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 111.1(5) . . ?
C26 C25 C20 111.5(4) . . ?
C27 C25 C20 109.5(4) . . ?
C26 C25 C28 106.4(4) . . ?
C27 C25 C28 106.4(4) . . ?
C20 C25 C28 111.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 N2 120.7(5) . . ?
N1 C29 N3 122.2(5) . . ?
N2 C29 N3 117.0(5) . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 N5 121.4(5) . . ?
N4 C34 N6 121.9(5) . . ?
N5 C34 N6 116.6(5) . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 118.2(6) . . ?
C40 C39 C45 120.7(6) . . ?
C44 C39 C45 121.0(6) . . ?
C39 C40 C41 121.5(6) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 121.3(6) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 118.2(6) . . ?
C51 C46 C52 121.7(6) . . ?
C47 C46 C52 120.1(6) . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 119.3(6) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C51 C50 C49 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C46 121.1(6) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 O4 1.773(4) . ?
U1 O3 1.782(4) . ?
U1 O2 2.255(3) . ?
U1 O1 2.270(4) . ?
U1 N4 2.440(4) . ?
U1 N1 2.456(4) . ?
O1 C1 1.341(6) . ?
O2 C15 1.344(6) . ?
N1 C29 1.320(7) . ?
N1 H1A 0.8800 . ?
N2 C29 1.352(7) . ?
N2 C30 1.456(7) . ?
N2 C31 1.476(7) . ?
N3 C29 1.362(7) . ?
N3 C33 1.459(7) . ?
N3 C32 1.479(7) . ?
N4 C34 1.323(7) . ?
N4 H4 0.8800 . ?
N5 C34 1.349(7) . ?
N5 C36 1.448(7) . ?
N5 C35 1.468(7) . ?
N6 C34 1.385(7) . ?
N6 C38 1.450(7) . ?
N6 C37 1.456(7) . ?
C1 C6 1.427(7) . ?
C1 C2 1.448(7) . ?
C2 C3 1.393(7) . ?
C2 C7 1.537(8) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.548(7) . ?
C7 C8 1.538(7) . ?
C7 C9 1.541(8) . ?
C7 C10 1.545(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.544(8) . ?
C11 C14 1.546(7) . ?
C11 C12 1.549(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.440(7) . ?
C15 C20 1.442(7) . ?
C16 C17 1.380(7) . ?
C16 C21 1.543(7) . ?
C17 C18 1.381(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(8) . ?
C19 H19 0.9500 . ?
C20 C25 1.540(7) . ?
C21 C24 1.524(8) . ?
C21 C22 1.536(7) . ?
C21 C23 1.546(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(8) . ?
C25 C27 1.532(7) . ?
C25 C28 1.541(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.381(9) . ?
C39 C44 1.396(9) . ?
C39 C45 1.516(9) . ?
C40 C41 1.392(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.384(8) . ?
C46 C47 1.403(9) . ?
C46 C52 1.516(8) . ?
C47 C48 1.379(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
