#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006291.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_7006291
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            'C38 H68 N6 O4 U'
_chemical_formula_weight         911.01
_chemical_name_common            '(2) (UO2OC6H3-2,6-(C(CH3)3)2HTMG2)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.825(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.584(4)
_cell_length_b                   11.1983(13)
_cell_length_c                   23.246(3)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.51
_cell_volume                     8338.0(17)
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34044
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  0.4919
_exptl_absorpt_correction_T_min  0.2436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.479
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.728
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.728
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                6553
_reflns_number_total             7770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712054k.txt
_cod_data_source_block           jab046_0m
_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_cell_volume        8337.8(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.619051(4) 0.566636(11) 0.871340(6) 0.01428(7) Uani 1 1 d . . .
O1 O 0.56764(8) 0.6242(2) 0.84172(12) 0.0196(6) Uani 1 1 d . . .
O2 O 0.67008(8) 0.5055(2) 0.89932(12) 0.0207(6) Uani 1 1 d . . .
O3 O 0.63584(8) 0.6969(2) 0.81217(12) 0.0167(5) Uani 1 1 d . . .
O4 O 0.60785(8) 0.4423(2) 0.93823(13) 0.0157(6) Uani 1 1 d . . .
N1 N 0.64595(10) 0.7332(3) 0.94894(15) 0.0206(7) Uani 1 1 d . . .
H1 H 0.6724 0.7209 0.9750 0.025 Uiso 1 1 calc R . .
N2 N 0.59711(11) 0.8424(3) 0.96909(17) 0.0268(8) Uani 1 1 d . . .
N3 N 0.65582(12) 0.9371(3) 0.97335(18) 0.0260(8) Uani 1 1 d . . .
N4 N 0.59504(10) 0.4406(2) 0.77528(16) 0.0175(7) Uani 1 1 d . . .
H4 H 0.5680 0.4401 0.7507 0.021 Uiso 1 1 calc R . .
N5 N 0.63930(10) 0.2788(3) 0.79263(15) 0.0213(7) Uani 1 1 d . . .
N6 N 0.62204(10) 0.3941(3) 0.70185(15) 0.0193(7) Uani 1 1 d . . .
C1 C 0.64677(12) 0.7808(3) 0.78164(18) 0.0178(8) Uani 1 1 d . . .
C2 C 0.61678(11) 0.8696(3) 0.74387(17) 0.0178(8) Uani 1 1 d . . .
C3 C 0.62964(13) 0.9572(4) 0.7133(2) 0.0228(9) Uani 1 1 d . . .
H3 H 0.6103 1.0174 0.6894 0.027 Uiso 1 1 calc R . .
C4 C 0.66924(14) 0.9593(4) 0.7164(2) 0.0258(9) Uani 1 1 d . . .
H4A H 0.6767 1.0188 0.6942 0.031 Uiso 1 1 calc R . .
C5 C 0.69792(12) 0.8738(4) 0.75239(19) 0.0224(9) Uani 1 1 d . . .
H5 H 0.7253 0.8762 0.7549 0.027 Uiso 1 1 calc R . .
C6 C 0.68806(12) 0.7845(3) 0.78489(17) 0.0171(8) Uani 1 1 d . . .
C7 C 0.57178(12) 0.8730(3) 0.73727(18) 0.0202(8) Uani 1 1 d . . .
C8 C 0.54882(12) 0.7567(4) 0.70645(19) 0.0232(8) Uani 1 1 d . . .
H8A H 0.5634 0.6887 0.7336 0.035 Uiso 1 1 calc R . .
H8B H 0.5483 0.7472 0.6642 0.035 Uiso 1 1 calc R . .
H8C H 0.5202 0.7601 0.7020 0.035 Uiso 1 1 calc R . .
C9 C 0.57238(13) 0.8935(4) 0.80330(19) 0.0224(8) Uani 1 1 d . . .
H9A H 0.5910 0.8352 0.8338 0.034 Uiso 1 1 calc R . .
H9B H 0.5441 0.8838 0.7998 0.034 Uiso 1 1 calc R . .
H9C H 0.5824 0.9744 0.8182 0.034 Uiso 1 1 calc R . .
C10 C 0.54591(13) 0.9759(4) 0.6938(2) 0.0258(9) Uani 1 1 d . . .
H10A H 0.5177 0.9747 0.6912 0.039 Uiso 1 1 calc R . .
H10B H 0.5444 0.9661 0.6510 0.039 Uiso 1 1 calc R . .
H10C H 0.5593 1.0524 0.7118 0.039 Uiso 1 1 calc R . .
C11 C 0.72209(11) 0.6932(3) 0.82443(18) 0.0187(8) Uani 1 1 d . . .
C12 C 0.73253(12) 0.7049(4) 0.89574(18) 0.0235(8) Uani 1 1 d . . .
H12A H 0.7071 0.6928 0.9016 0.035 Uiso 1 1 calc R . .
H12B H 0.7438 0.7847 0.9109 0.035 Uiso 1 1 calc R . .
H12C H 0.7533 0.6446 0.9202 0.035 Uiso 1 1 calc R . .
C13 C 0.70840(13) 0.5654(3) 0.8011(2) 0.0206(9) Uani 1 1 d . . .
H13A H 0.7042 0.5578 0.7567 0.031 Uiso 1 1 calc R . .
H13B H 0.6822 0.5475 0.8036 0.031 Uiso 1 1 calc R . .
H13C H 0.7300 0.5092 0.8280 0.031 Uiso 1 1 calc R . .
C14 C 0.76310(12) 0.7140(4) 0.8191(2) 0.0259(9) Uani 1 1 d . . .
H14A H 0.7838 0.6549 0.8453 0.039 Uiso 1 1 calc R . .
H14B H 0.7735 0.7945 0.8343 0.039 Uiso 1 1 calc R . .
H14C H 0.7582 0.7058 0.7744 0.039 Uiso 1 1 calc R . .
C15 C 0.60212(11) 0.3694(3) 0.97977(17) 0.0137(7) Uani 1 1 d . . .
C16 C 0.63651(11) 0.3376(3) 1.03967(17) 0.0148(7) Uani 1 1 d . . .
C17 C 0.62855(12) 0.2634(3) 1.08155(18) 0.0187(8) Uani 1 1 d . . .
H17 H 0.6510 0.2428 1.1213 0.022 Uiso 1 1 calc R . .
C18 C 0.58917(12) 0.2188(3) 1.06726(19) 0.0220(8) Uani 1 1 d . . .
H18 H 0.5846 0.1688 1.0967 0.026 Uiso 1 1 calc R . .
C19 C 0.55680(12) 0.2485(4) 1.00959(18) 0.0204(8) Uani 1 1 d . . .
H19 H 0.5299 0.2174 0.9998 0.024 Uiso 1 1 calc R . .
C20 C 0.56146(11) 0.3218(3) 0.96470(17) 0.0160(7) Uani 1 1 d . . .
C21 C 0.68139(11) 0.3815(3) 1.06003(18) 0.0188(8) Uani 1 1 d . . .
C22 C 0.71121(12) 0.3409(4) 1.12794(19) 0.0274(9) Uani 1 1 d . . .
H22A H 0.7005 0.3679 1.1581 0.041 Uiso 1 1 calc R . .
H22B H 0.7389 0.3753 1.1399 0.041 Uiso 1 1 calc R . .
H22C H 0.7132 0.2536 1.1291 0.041 Uiso 1 1 calc R . .
C23 C 0.69937(12) 0.3330(3) 1.01544(19) 0.0218(8) Uani 1 1 d . . .
H23A H 0.7017 0.2458 1.0193 0.033 Uiso 1 1 calc R . .
H23B H 0.7271 0.3675 1.0273 0.033 Uiso 1 1 calc R . .
H23C H 0.6808 0.3546 0.9712 0.033 Uiso 1 1 calc R . .
C24 C 0.68274(12) 0.5184(4) 1.0615(2) 0.0234(9) Uani 1 1 d . . .
H24A H 0.6639 0.5497 1.0193 0.035 Uiso 1 1 calc R . .
H24B H 0.7113 0.5455 1.0728 0.035 Uiso 1 1 calc R . .
H24C H 0.6738 0.5476 1.0934 0.035 Uiso 1 1 calc R . .
C25 C 0.52250(11) 0.3508(4) 0.90246(18) 0.0199(8) Uani 1 1 d . . .
C26 C 0.48327(13) 0.2842(4) 0.8971(2) 0.0281(9) Uani 1 1 d . . .
H26A H 0.4771 0.3072 0.9327 0.042 Uiso 1 1 calc R . .
H26B H 0.4882 0.1979 0.8985 0.042 Uiso 1 1 calc R . .
H26C H 0.4596 0.3050 0.8566 0.042 Uiso 1 1 calc R . .
C27 C 0.51300(12) 0.4842(4) 0.9009(2) 0.0284(9) Uani 1 1 d . . .
H27A H 0.4887 0.5035 0.8608 0.043 Uiso 1 1 calc R . .
H27B H 0.5372 0.5302 0.9036 0.043 Uiso 1 1 calc R . .
H27C H 0.5071 0.5045 0.9371 0.043 Uiso 1 1 calc R . .
C28 C 0.52843(12) 0.3145(4) 0.84336(19) 0.0275(9) Uani 1 1 d . . .
H28A H 0.5328 0.2281 0.8439 0.041 Uiso 1 1 calc R . .
H28B H 0.5528 0.3561 0.8437 0.041 Uiso 1 1 calc R . .
H28C H 0.5035 0.3363 0.8047 0.041 Uiso 1 1 calc R . .
C29 C 0.63328(12) 0.8341(3) 0.96362(17) 0.0217(8) Uani 1 1 d . . .
C30 C 0.57580(15) 0.7354(4) 0.9752(2) 0.0328(10) Uani 1 1 d . . .
H30A H 0.5534 0.7145 0.9334 0.049 Uiso 1 1 calc R . .
H30B H 0.5639 0.7506 1.0055 0.049 Uiso 1 1 calc R . .
H30C H 0.5958 0.6693 0.9909 0.049 Uiso 1 1 calc R . .
C31 C 0.57164(16) 0.9505(4) 0.9529(3) 0.0376(12) Uani 1 1 d . . .
H31A H 0.5840 1.0104 0.9356 0.056 Uiso 1 1 calc R . .
H31B H 0.5705 0.9822 0.9914 0.056 Uiso 1 1 calc R . .
H31C H 0.5433 0.9316 0.9209 0.056 Uiso 1 1 calc R . .
C32 C 0.66037(16) 1.0212(4) 1.0248(2) 0.0400(12) Uani 1 1 d . . .
H32A H 0.6466 0.9884 1.0497 0.060 Uiso 1 1 calc R . .
H32B H 0.6475 1.0978 1.0061 0.060 Uiso 1 1 calc R . .
H32C H 0.6901 1.0334 1.0528 0.060 Uiso 1 1 calc R . .
C33 C 0.68554(14) 0.9519(4) 0.9467(2) 0.0288(10) Uani 1 1 d . . .
H33A H 0.7121 0.9143 0.9750 0.043 Uiso 1 1 calc R . .
H33B H 0.6900 1.0372 0.9427 0.043 Uiso 1 1 calc R . .
H33C H 0.6746 0.9143 0.9045 0.043 Uiso 1 1 calc R . .
C34 C 0.61809(11) 0.3737(3) 0.75644(18) 0.0183(8) Uani 1 1 d . . .
C35 C 0.62486(14) 0.2233(4) 0.8361(2) 0.0286(9) Uani 1 1 d . . .
H35A H 0.6362 0.2670 0.8767 0.043 Uiso 1 1 calc R . .
H35B H 0.6344 0.1402 0.8438 0.043 Uiso 1 1 calc R . .
H35C H 0.5943 0.2254 0.8170 0.043 Uiso 1 1 calc R . .
C36 C 0.68284(13) 0.2532(4) 0.8071(2) 0.0293(9) Uani 1 1 d . . .
H36A H 0.6917 0.3050 0.7813 0.044 Uiso 1 1 calc R . .
H36B H 0.6855 0.1695 0.7972 0.044 Uiso 1 1 calc R . .
H36C H 0.7005 0.2680 0.8525 0.044 Uiso 1 1 calc R . .
C37 C 0.63030(13) 0.2989(4) 0.6665(2) 0.0265(9) Uani 1 1 d . . .
H37A H 0.6299 0.2219 0.6862 0.040 Uiso 1 1 calc R . .
H37B H 0.6578 0.3111 0.6673 0.040 Uiso 1 1 calc R . .
H37C H 0.6088 0.2995 0.6221 0.040 Uiso 1 1 calc R . .
C38 C 0.61067(12) 0.5091(3) 0.66965(19) 0.0219(8) Uani 1 1 d . . .
H38A H 0.5811 0.5082 0.6391 0.033 Uiso 1 1 calc R . .
H38B H 0.6277 0.5244 0.6468 0.033 Uiso 1 1 calc R . .
H38C H 0.6155 0.5722 0.7013 0.033 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
O1 U1 O2 178.31(12) . . ?
O1 U1 O4 91.71(10) . . ?
O2 U1 O4 88.23(10) . . ?
O1 U1 O3 91.75(10) . . ?
O2 U1 O3 88.43(10) . . ?
O4 U1 O3 174.60(9) . . ?
O1 U1 N4 87.97(11) . . ?
O2 U1 N4 90.38(11) . . ?
O4 U1 N4 100.17(10) . . ?
O3 U1 N4 84.09(10) . . ?
O1 U1 N1 90.86(11) . . ?
O2 U1 N1 90.83(11) . . ?
O4 U1 N1 95.23(10) . . ?
O3 U1 N1 80.59(10) . . ?
N4 U1 N1 164.59(10) . . ?
C1 O3 U1 174.8(2) . . ?
C15 O4 U1 178.3(3) . . ?
C29 N1 U1 140.2(3) . . ?
C29 N1 H1 109.9 . . ?
U1 N1 H1 109.9 . . ?
C29 N2 C30 120.7(4) . . ?
C29 N2 C31 122.8(4) . . ?
C30 N2 C31 114.6(4) . . ?
C29 N3 C33 120.7(3) . . ?
C29 N3 C32 121.5(4) . . ?
C33 N3 C32 115.5(4) . . ?
C34 N4 U1 127.4(3) . . ?
C34 N4 H4 116.3 . . ?
U1 N4 H4 116.3 . . ?
C34 N5 C35 119.6(3) . . ?
C34 N5 C36 122.8(3) . . ?
C35 N5 C36 114.5(3) . . ?
C34 N6 C37 122.4(3) . . ?
C34 N6 C38 120.8(3) . . ?
C37 N6 C38 116.0(3) . . ?
O3 C1 C6 121.4(3) . . ?
O3 C1 C2 120.0(3) . . ?
C6 C1 C2 118.6(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 119.2(3) . . ?
C1 C2 C7 122.6(3) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C11 118.8(3) . . ?
C1 C6 C11 122.0(3) . . ?
C8 C7 C2 110.1(3) . . ?
C8 C7 C9 111.3(3) . . ?
C2 C7 C9 110.0(3) . . ?
C8 C7 C10 106.4(3) . . ?
C2 C7 C10 112.4(3) . . ?
C9 C7 C10 106.6(3) . . ?
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 106.3(3) . . ?
C13 C11 C12 110.6(3) . . ?
C14 C11 C12 106.4(3) . . ?
C13 C11 C6 111.2(3) . . ?
C14 C11 C6 112.2(3) . . ?
C12 C11 C6 110.1(3) . . ?
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 . . ?
O4 C15 C20 120.1(3) . . ?
O4 C15 C16 120.8(3) . . ?
C20 C15 C16 119.0(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C21 118.3(3) . . ?
C15 C16 C21 123.3(3) . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.7 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 123.4(4) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C15 118.2(3) . . ?
C19 C20 C25 118.4(3) . . ?
C15 C20 C25 123.4(3) . . ?
C24 C21 C23 110.6(3) . . ?
C24 C21 C16 110.2(3) . . ?
C23 C21 C16 111.2(3) . . ?
C24 C21 C22 105.8(3) . . ?
C23 C21 C22 106.5(3) . . ?
C16 C21 C22 112.4(3) . . ?
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 . . ?
C27 C25 C28 110.6(3) . . ?
C27 C25 C26 106.8(3) . . ?
C28 C25 C26 105.9(3) . . ?
C27 C25 C20 109.2(3) . . ?
C28 C25 C20 111.5(3) . . ?
C26 C25 C20 112.8(3) . . ?
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 122.1(4) . . ?
N1 C29 N3 121.7(4) . . ?
N2 C29 N3 116.2(4) . . ?
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 N6 123.2(3) . . ?
N4 C34 N5 119.7(4) . . ?
N6 C34 N5 117.0(3) . . ?
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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.772(3) . ?
U1 O2 1.778(3) . ?
U1 O4 2.248(2) . ?
U1 O3 2.256(2) . ?
U1 N4 2.459(3) . ?
U1 N1 2.478(3) . ?
O3 C1 1.334(4) . ?
O4 C15 1.347(4) . ?
N1 C29 1.316(5) . ?
N1 H1 0.8800 . ?
N2 C29 1.351(5) . ?
N2 C30 1.457(5) . ?
N2 C31 1.460(5) . ?
N3 C29 1.366(5) . ?
N3 C33 1.449(6) . ?
N3 C32 1.475(5) . ?
N4 C34 1.319(5) . ?
N4 H4 0.8800 . ?
N5 C34 1.361(5) . ?
N5 C35 1.457(5) . ?
N5 C36 1.464(5) . ?
N6 C34 1.356(5) . ?
N6 C37 1.452(5) . ?
N6 C38 1.456(5) . ?
C1 C6 1.439(5) . ?
C1 C2 1.443(5) . ?
C2 C3 1.400(5) . ?
C2 C7 1.541(5) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.546(5) . ?
C7 C8 1.539(5) . ?
C7 C9 1.543(5) . ?
C7 C10 1.544(5) . ?
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 1.533(5) . ?
C11 C14 1.535(5) . ?
C11 C12 1.538(5) . ?
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 C20 1.435(5) . ?
C15 C16 1.442(5) . ?
C16 C17 1.399(5) . ?
C16 C21 1.536(5) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(5) . ?
C19 H19 0.9500 . ?
C20 C25 1.541(5) . ?
C21 C24 1.534(6) . ?
C21 C23 1.535(5) . ?
C21 C22 1.538(5) . ?
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 C27 1.529(6) . ?
C25 C28 1.533(5) . ?
C25 C26 1.539(5) . ?
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 . ?
