#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006293.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_7006293
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            'C40 H72 N6 O4 U'
_chemical_formula_weight         939.07
_chemical_name_common            '(3) (UO2OC6H2-2,6-(C(CH3)3)2-4-CH3HTMG2)'
_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                98.537(4)
_cell_angle_beta                 110.668(4)
_cell_angle_gamma                93.634(4)
_cell_formula_units_Z            2
_cell_length_a                   11.888(3)
_cell_length_b                   12.046(3)
_cell_length_c                   16.410(4)
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2157.3(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17444
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.5165
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.541
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6903
_reflns_number_total             7634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712054k.txt
_cod_data_source_block           jab045_centro
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2157.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006293
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
U1 U 0.547752(13) 0.896777(12) 0.750231(9) 0.01134(9) Uani 1 1 d . . .
O1 O 0.4406(3) 0.8268(3) 0.7847(2) 0.0131(7) Uani 1 1 d . . .
O2 O 0.6543(3) 0.9650(3) 0.7138(2) 0.0125(7) Uani 1 1 d . . .
O3 O 0.4457(3) 1.0479(3) 0.7369(2) 0.0124(7) Uani 1 1 d . . .
O4 O 0.6536(3) 0.7482(3) 0.7678(2) 0.0136(7) Uani 1 1 d . . .
N1 N 0.6517(3) 1.0015(3) 0.9041(3) 0.0167(9) Uani 1 1 d . . .
H1 H 0.6220 0.9770 0.9412 0.020 Uiso 1 1 calc R . .
N2 N 0.7309(4) 1.1802(3) 0.9955(3) 0.0170(8) Uani 1 1 d . . .
N3 N 0.8491(4) 1.0771(4) 0.9346(3) 0.0172(9) Uani 1 1 d . . .
N4 N 0.4157(3) 0.8400(3) 0.5927(3) 0.0162(8) Uani 1 1 d . . .
H4 H 0.4546 0.8541 0.5579 0.019 Uiso 1 1 calc R . .
N5 N 0.2625(4) 0.6915(4) 0.5569(3) 0.0178(9) Uani 1 1 d . . .
N6 N 0.2215(4) 0.8448(3) 0.4864(3) 0.0184(9) Uani 1 1 d . . .
C1 C 0.3827(4) 1.1377(4) 0.7281(3) 0.0136(9) Uani 1 1 d . . .
C2 C 0.4252(4) 1.2344(4) 0.7001(3) 0.0140(9) Uani 1 1 d . . .
C3 C 0.3540(4) 1.3244(4) 0.6892(3) 0.0137(9) Uani 1 1 d . . .
H3 H 0.3808 1.3881 0.6698 0.016 Uiso 1 1 calc R . .
C4 C 0.2470(4) 1.3250(4) 0.7052(3) 0.0204(11) Uani 1 1 d . . .
C5 C 0.2095(5) 1.2322(4) 0.7332(3) 0.0175(10) Uani 1 1 d . . .
H5 H 0.1367 1.2317 0.7450 0.021 Uiso 1 1 calc R . .
C6 C 0.2735(4) 1.1383(4) 0.7453(3) 0.0128(9) Uani 1 1 d . . .
C7 C 0.5449(4) 1.2448(4) 0.6841(3) 0.0143(9) Uani 1 1 d . . .
C8 C 0.5371(4) 1.1522(4) 0.6056(3) 0.0173(10) Uani 1 1 d . . .
H8A H 0.5157 1.0778 0.6173 0.026 Uiso 1 1 calc R . .
H8B H 0.6156 1.1545 0.5985 0.026 Uiso 1 1 calc R . .
H8C H 0.4749 1.1656 0.5512 0.026 Uiso 1 1 calc R . .
C9 C 0.6508(4) 1.2361(4) 0.7690(3) 0.0161(10) Uani 1 1 d . . .
H9A H 0.6551 1.2979 0.8166 0.024 Uiso 1 1 calc R . .
H9B H 0.7267 1.2413 0.7582 0.024 Uiso 1 1 calc R . .
H9C H 0.6379 1.1634 0.7865 0.024 Uiso 1 1 calc R . .
C10 C 0.5741(4) 1.3599(4) 0.6591(3) 0.0204(10) Uani 1 1 d . . .
H10A H 0.5083 1.3699 0.6054 0.031 Uiso 1 1 calc R . .
H10B H 0.6502 1.3607 0.6485 0.031 Uiso 1 1 calc R . .
H10C H 0.5821 1.4216 0.7078 0.031 Uiso 1 1 calc R . .
C11 C 0.1761(5) 1.4245(5) 0.6923(4) 0.0288(12) Uani 1 1 d . . .
H11A H 0.2232 1.4911 0.7361 0.043 Uiso 1 1 calc R . .
H11B H 0.0992 1.4072 0.7001 0.043 Uiso 1 1 calc R . .
H11C H 0.1599 1.4399 0.6325 0.043 Uiso 1 1 calc R . .
C12 C 0.2213(4) 1.0363(4) 0.7744(3) 0.0132(9) Uani 1 1 d . . .
C13 C 0.3116(4) 1.0144(4) 0.8620(3) 0.0166(10) Uani 1 1 d . . .
H13A H 0.2852 0.9414 0.8733 0.025 Uiso 1 1 calc R . .
H13B H 0.3153 1.0747 0.9104 0.025 Uiso 1 1 calc R . .
H13C H 0.3920 1.0129 0.8583 0.025 Uiso 1 1 calc R . .
C14 C 0.1880(4) 0.9318(4) 0.7004(3) 0.0162(10) Uani 1 1 d . . .
H14A H 0.2579 0.9194 0.6833 0.024 Uiso 1 1 calc R . .
H14B H 0.1197 0.9441 0.6491 0.024 Uiso 1 1 calc R . .
H14C H 0.1652 0.8654 0.7218 0.024 Uiso 1 1 calc R . .
C15 C 0.1037(4) 1.0575(4) 0.7910(3) 0.0200(10) Uani 1 1 d . . .
H15A H 0.0417 1.0701 0.7363 0.030 Uiso 1 1 calc R . .
H15B H 0.1201 1.1243 0.8375 0.030 Uiso 1 1 calc R . .
H15C H 0.0746 0.9915 0.8098 0.030 Uiso 1 1 calc R . .
C16 C 0.7277(4) 0.6666(4) 0.7853(3) 0.0124(9) Uani 1 1 d . . .
C17 C 0.7353(4) 0.6067(4) 0.8566(3) 0.0149(9) Uani 1 1 d . . .
C18 C 0.8218(4) 0.5337(4) 0.8786(3) 0.0156(9) Uani 1 1 d . . .
H18 H 0.8287 0.4971 0.9273 0.019 Uiso 1 1 calc R . .
C19 C 0.8993(4) 0.5108(4) 0.8333(3) 0.0181(10) Uani 1 1 d . . .
C20 C 0.8848(4) 0.5626(4) 0.7607(3) 0.0170(10) Uani 1 1 d . . .
H20 H 0.9347 0.5456 0.7274 0.020 Uiso 1 1 calc R . .
C21 C 0.8010(4) 0.6379(4) 0.7342(3) 0.0148(10) Uani 1 1 d . . .
C22 C 0.6498(4) 0.6195(4) 0.9094(3) 0.0155(10) Uani 1 1 d . . .
C23 C 0.6746(4) 0.7379(4) 0.9655(3) 0.0183(10) Uani 1 1 d . . .
H23A H 0.6625 0.7944 0.9269 0.028 Uiso 1 1 calc R . .
H23B H 0.7583 0.7508 1.0081 0.028 Uiso 1 1 calc R . .
H23C H 0.6188 0.7446 0.9974 0.028 Uiso 1 1 calc R . .
C24 C 0.5163(4) 0.5931(4) 0.8453(3) 0.0176(10) Uani 1 1 d . . .
H24A H 0.4631 0.6099 0.8783 0.026 Uiso 1 1 calc R . .
H24B H 0.4992 0.5129 0.8176 0.026 Uiso 1 1 calc R . .
H24C H 0.5020 0.6397 0.7993 0.026 Uiso 1 1 calc R . .
C25 C 0.6661(5) 0.5355(5) 0.9740(3) 0.0230(11) Uani 1 1 d . . .
H25A H 0.7489 0.5501 1.0181 0.035 Uiso 1 1 calc R . .
H25B H 0.6516 0.4579 0.9409 0.035 Uiso 1 1 calc R . .
H25C H 0.6083 0.5451 1.0040 0.035 Uiso 1 1 calc R . .
C26 C 0.9909(5) 0.4293(5) 0.8585(3) 0.0222(11) Uani 1 1 d . . .
H26A H 1.0072 0.4202 0.9198 0.033 Uiso 1 1 calc R . .
H26B H 1.0662 0.4587 0.8530 0.033 Uiso 1 1 calc R . .
H26C H 0.9591 0.3558 0.8190 0.033 Uiso 1 1 calc R . .
C27 C 0.7922(4) 0.6851(4) 0.6497(3) 0.0154(10) Uani 1 1 d . . .
C28 C 0.6602(4) 0.6747(5) 0.5853(3) 0.0214(11) Uani 1 1 d . . .
H28A H 0.6243 0.5953 0.5702 0.032 Uiso 1 1 calc R . .
H28B H 0.6580 0.7014 0.5313 0.032 Uiso 1 1 calc R . .
H28C H 0.6140 0.7206 0.6133 0.032 Uiso 1 1 calc R . .
C29 C 0.8507(5) 0.8090(4) 0.6740(3) 0.0218(11) Uani 1 1 d . . .
H29A H 0.8538 0.8344 0.6207 0.033 Uiso 1 1 calc R . .
H29B H 0.9330 0.8151 0.7178 0.033 Uiso 1 1 calc R . .
H29C H 0.8024 0.8565 0.6989 0.033 Uiso 1 1 calc R . .
C30 C 0.8597(4) 0.6188(4) 0.5973(3) 0.0215(11) Uani 1 1 d . . .
H30A H 0.8280 0.5384 0.5830 0.032 Uiso 1 1 calc R . .
H30B H 0.9465 0.6284 0.6333 0.032 Uiso 1 1 calc R . .
H30C H 0.8475 0.6476 0.5424 0.032 Uiso 1 1 calc R . .
C31 C 0.7410(4) 1.0851(4) 0.9439(3) 0.0161(10) Uani 1 1 d . . .
C32 C 0.6105(5) 1.2088(4) 0.9891(3) 0.0224(11) Uani 1 1 d . . .
H32A H 0.5532 1.1840 0.9281 0.034 Uiso 1 1 calc R . .
H32B H 0.6143 1.2909 1.0061 0.034 Uiso 1 1 calc R . .
H32C H 0.5834 1.1708 1.0290 0.034 Uiso 1 1 calc R . .
C33 C 0.8319(5) 1.2431(5) 1.0728(3) 0.0272(12) Uani 1 1 d . . .
H33A H 0.9037 1.2035 1.0822 0.041 Uiso 1 1 calc R . .
H33B H 0.8098 1.2485 1.1253 0.041 Uiso 1 1 calc R . .
H33C H 0.8497 1.3193 1.0626 0.041 Uiso 1 1 calc R . .
C34 C 0.8781(4) 0.9684(5) 0.8994(3) 0.0239(11) Uani 1 1 d . . .
H34A H 0.8370 0.9070 0.9155 0.036 Uiso 1 1 calc R . .
H34B H 0.9659 0.9667 0.9242 0.036 Uiso 1 1 calc R . .
H34C H 0.8508 0.9587 0.8347 0.036 Uiso 1 1 calc R . .
C35 C 0.9184(5) 1.1760(5) 0.9241(4) 0.0263(12) Uani 1 1 d . . .
H35A H 0.8758 1.2424 0.9282 0.039 Uiso 1 1 calc R . .
H35B H 0.9264 1.1614 0.8662 0.039 Uiso 1 1 calc R . .
H35C H 0.9990 1.1901 0.9710 0.039 Uiso 1 1 calc R . .
C36 C 0.3026(4) 0.7943(4) 0.5461(3) 0.0124(9) Uani 1 1 d . . .
C37 C 0.3488(5) 0.6166(4) 0.5993(3) 0.0226(11) Uani 1 1 d . . .
H37A H 0.4225 0.6285 0.5863 0.034 Uiso 1 1 calc R . .
H37B H 0.3122 0.5376 0.5765 0.034 Uiso 1 1 calc R . .
H37C H 0.3693 0.6335 0.6635 0.034 Uiso 1 1 calc R . .
C38 C 0.1420(5) 0.6686(4) 0.5603(4) 0.0224(11) Uani 1 1 d . . .
H38A H 0.1500 0.6606 0.6207 0.034 Uiso 1 1 calc R . .
H38B H 0.0996 0.5984 0.5192 0.034 Uiso 1 1 calc R . .
H38C H 0.0956 0.7314 0.5435 0.034 Uiso 1 1 calc R . .
C39 C 0.1296(5) 0.7814(5) 0.4051(3) 0.0260(12) Uani 1 1 d . . .
H39A H 0.1358 0.7003 0.4028 0.039 Uiso 1 1 calc R . .
H39B H 0.1421 0.8047 0.3539 0.039 Uiso 1 1 calc R . .
H39C H 0.0490 0.7964 0.4040 0.039 Uiso 1 1 calc R . .
C40 C 0.2394(5) 0.9680(4) 0.4911(3) 0.0218(11) Uani 1 1 d . . .
H40A H 0.2877 1.0048 0.5522 0.033 Uiso 1 1 calc R . .
H40B H 0.1605 0.9964 0.4721 0.033 Uiso 1 1 calc R . .
H40C H 0.2820 0.9848 0.4521 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 178.95(12) . . ?
O1 U1 O3 90.96(13) . . ?
O2 U1 O3 89.46(13) . . ?
O1 U1 O4 89.20(13) . . ?
O2 U1 O4 90.41(13) . . ?
O3 U1 O4 178.23(10) . . ?
O1 U1 N4 91.83(14) . . ?
O2 U1 N4 87.28(14) . . ?
O3 U1 N4 81.68(12) . . ?
O4 U1 N4 100.08(13) . . ?
O1 U1 N1 89.25(14) . . ?
O2 U1 N1 91.76(14) . . ?
O3 U1 N1 82.43(12) . . ?
O4 U1 N1 95.81(12) . . ?
N4 U1 N1 164.09(14) . . ?
C1 O3 U1 179.1(3) . . ?
C16 O4 U1 173.6(3) . . ?
C31 N1 U1 135.5(3) . . ?
C31 N1 H1 112.3 . . ?
U1 N1 H1 112.3 . . ?
C31 N2 C32 119.6(4) . . ?
C31 N2 C33 123.6(4) . . ?
C32 N2 C33 115.2(4) . . ?
C31 N3 C34 120.6(4) . . ?
C31 N3 C35 120.9(4) . . ?
C34 N3 C35 114.0(4) . . ?
C36 N4 U1 137.6(3) . . ?
C36 N4 H4 111.2 . . ?
U1 N4 H4 111.2 . . ?
C36 N5 C38 121.2(4) . . ?
C36 N5 C37 120.5(4) . . ?
C38 N5 C37 114.1(4) . . ?
C36 N6 C39 122.7(4) . . ?
C36 N6 C40 120.5(4) . . ?
C39 N6 C40 115.5(4) . . ?
O3 C1 C6 121.0(4) . . ?
O3 C1 C2 120.0(4) . . ?
C6 C1 C2 119.0(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C7 119.1(4) . . ?
C1 C2 C7 123.1(4) . . ?
C4 C3 C2 123.5(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C11 122.1(5) . . ?
C3 C4 C11 120.4(4) . . ?
C4 C5 C6 123.2(5) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C12 119.0(4) . . ?
C1 C6 C12 121.8(4) . . ?
C9 C7 C2 109.7(4) . . ?
C9 C7 C8 111.7(4) . . ?
C2 C7 C8 109.3(4) . . ?
C9 C7 C10 106.3(4) . . ?
C2 C7 C10 113.3(4) . . ?
C8 C7 C10 106.4(4) . . ?
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 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 111.9(4) . . ?
C13 C12 C15 106.1(4) . . ?
C14 C12 C15 106.4(4) . . ?
C13 C12 C6 110.5(4) . . ?
C14 C12 C6 109.6(4) . . ?
C15 C12 C6 112.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C21 121.2(4) . . ?
O4 C16 C17 120.7(4) . . ?
C21 C16 C17 118.1(4) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C22 118.2(4) . . ?
C16 C17 C22 123.1(4) . . ?
C17 C18 C19 123.6(4) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 117.1(4) . . ?
C20 C19 C26 121.0(4) . . ?
C18 C19 C26 121.9(4) . . ?
C19 C20 C21 123.3(5) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C16 118.8(4) . . ?
C20 C21 C27 117.2(4) . . ?
C16 C21 C27 123.9(4) . . ?
C23 C22 C25 106.5(4) . . ?
C23 C22 C24 111.1(4) . . ?
C25 C22 C24 105.6(4) . . ?
C23 C22 C17 110.8(4) . . ?
C25 C22 C17 112.7(4) . . ?
C24 C22 C17 110.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.4(4) . . ?
C28 C27 C30 105.7(4) . . ?
C29 C27 C30 106.7(4) . . ?
C28 C27 C21 111.4(4) . . ?
C29 C27 C21 110.6(4) . . ?
C30 C27 C21 111.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 N3 119.6(4) . . ?
N1 C31 N2 123.2(4) . . ?
N3 C31 N2 117.2(4) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 N5 119.9(4) . . ?
N4 C36 N6 123.5(4) . . ?
N5 C36 N6 116.6(4) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 1.780(3) . ?
U1 O2 1.785(3) . ?
U1 O3 2.246(3) . ?
U1 O4 2.247(3) . ?
U1 N4 2.467(4) . ?
U1 N1 2.479(4) . ?
O3 C1 1.351(6) . ?
O4 C16 1.357(6) . ?
N1 C31 1.322(6) . ?
N1 H1 0.8800 . ?
N2 C31 1.359(6) . ?
N2 C32 1.465(6) . ?
N2 C33 1.466(6) . ?
N3 C31 1.354(6) . ?
N3 C34 1.463(7) . ?
N3 C35 1.471(7) . ?
N4 C36 1.323(6) . ?
N4 H4 0.8800 . ?
N5 C36 1.357(6) . ?
N5 C38 1.464(6) . ?
N5 C37 1.467(6) . ?
N6 C36 1.358(6) . ?
N6 C39 1.456(7) . ?
N6 C40 1.472(6) . ?
C1 C6 1.423(7) . ?
C1 C2 1.438(6) . ?
C2 C3 1.412(6) . ?
C2 C7 1.537(6) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 C11 1.506(7) . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 C12 1.552(6) . ?
C7 C9 1.536(6) . ?
C7 C8 1.545(6) . ?
C7 C10 1.554(6) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(6) . ?
C12 C14 1.535(6) . ?
C12 C15 1.545(6) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.431(7) . ?
C16 C17 1.444(6) . ?
C17 C18 1.382(7) . ?
C17 C22 1.551(6) . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(7) . ?
C19 C26 1.503(7) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9500 . ?
C21 C27 1.548(6) . ?
C22 C23 1.528(7) . ?
C22 C25 1.543(6) . ?
C22 C24 1.544(6) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.536(6) . ?
C27 C29 1.538(7) . ?
C27 C30 1.544(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
