#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:26:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179970 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026442.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_7026442
loop_
_publ_author_name
'Fox, Alexander R.'
'Creutz, Sidney E.'
'Cummins, Christopher C.'
_publ_section_title
;
 A bimetallic uranium mu-dicarbide complex: synthesis, X-ray crystal
 structure, and bonding.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6632
_journal_page_last               6634
_journal_paper_doi               10.1039/c0dt00419g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C78 H117 N6 O U2'
_chemical_formula_weight         1630.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            4
_cell_length_a                   17.1923(13)
_cell_length_b                   24.0034(19)
_cell_length_c                   20.6647(16)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.45
_cell_volume                     8527.8(11)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84322
_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  0.5144
_exptl_absorpt_correction_T_min  0.4726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.733
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0339P)²+36.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                10884
_reflns_number_total             11996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00419g.txt
_cod_data_source_block           09128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7026442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.731621(11) 0.622004(7) 0.962602(9) 0.01953(5) Uani 1 1 d U . .
C4 C 0.7350(4) 0.5246(2) 0.9921(3) 0.0246(10) Uani 1 1 d U . .
N1 N 0.6294(3) 0.6642(2) 1.0075(2) 0.0251(10) Uani 1 1 d U . .
C11 C 0.6267(3) 0.7175(2) 0.9765(3) 0.0273(12) Uani 1 1 d U . .
C12 C 0.5858(4) 0.7259(3) 0.9206(3) 0.0306(13) Uani 1 1 d U . .
H12 H 0.5540 0.6966 0.9045 0.037 Uiso 1 1 calc R . .
C13 C 0.5893(4) 0.7767(3) 0.8858(4) 0.0401(15) Uani 1 1 d U . .
C131 C 0.5424(5) 0.7832(4) 0.8239(4) 0.058(2) Uani 1 1 d U . .
H13A H 0.4909 0.7982 0.8342 0.087 Uiso 1 1 calc R . .
H13B H 0.5367 0.7467 0.8030 0.087 Uiso 1 1 calc R . .
H13C H 0.5695 0.8087 0.7945 0.087 Uiso 1 1 calc R . .
C14 C 0.6376(5) 0.8188(3) 0.9106(4) 0.0462(16) Uani 1 1 d U . .
H14 H 0.6419 0.8529 0.8877 0.055 Uiso 1 1 calc R . .
C15 C 0.6799(4) 0.8118(3) 0.9685(4) 0.0450(16) Uani 1 1 d U . .
C151 C 0.7283(7) 0.8580(3) 0.9936(5) 0.069(3) Uani 1 1 d U . .
H15A H 0.7043 0.8732 1.0328 0.103 Uiso 1 1 calc R . .
H15B H 0.7323 0.8873 0.9608 0.103 Uiso 1 1 calc R . .
H15C H 0.7804 0.8440 1.0040 0.103 Uiso 1 1 calc R . .
C16 C 0.6739(4) 0.7617(3) 0.9986(3) 0.0344(14) Uani 1 1 d U . .
H16 H 0.7033 0.7560 1.0370 0.041 Uiso 1 1 calc R . .
C17 C 0.5709(4) 0.6525(3) 1.0586(3) 0.0306(13) Uani 1 1 d U . .
C18 C 0.5900(5) 0.5940(3) 1.0844(4) 0.0433(18) Uani 1 1 d U . .
H18A H 0.5881 0.5671 1.0488 0.065 Uiso 1 1 calc R . .
H18B H 0.5518 0.5835 1.1175 0.065 Uiso 1 1 calc R . .
H18C H 0.6422 0.5941 1.1035 0.065 Uiso 1 1 calc R . .
C19 C 0.4892(4) 0.6530(3) 1.0295(4) 0.0367(15) Uani 1 1 d U . .
H19A H 0.4764 0.6908 1.0152 0.055 Uiso 1 1 calc R . .
H19B H 0.4516 0.6409 1.0623 0.055 Uiso 1 1 calc R . .
H19C H 0.4874 0.6275 0.9925 0.055 Uiso 1 1 calc R . .
C110 C 0.5776(4) 0.6948(3) 1.1140(3) 0.0378(15) Uani 1 1 d U . .
H11A H 0.6307 0.6942 1.1313 0.057 Uiso 1 1 calc R . .
H11B H 0.5409 0.6849 1.1484 0.057 Uiso 1 1 calc R . .
H11C H 0.5656 0.7321 1.0978 0.057 Uiso 1 1 calc R . .
N2 N 0.8487(3) 0.63930(19) 0.9996(2) 0.0199(9) Uani 1 1 d U . .
C21 C 0.8412(4) 0.6675(3) 1.0610(3) 0.0252(11) Uani 1 1 d U . .
C22 C 0.8129(4) 0.6393(3) 1.1148(3) 0.0358(14) Uani 1 1 d U . .
H22 H 0.8044 0.6003 1.1120 0.043 Uiso 1 1 calc R . .
C23 C 0.7966(5) 0.6666(4) 1.1731(3) 0.0470(17) Uani 1 1 d U . .
C231 C 0.7634(6) 0.6340(5) 1.2288(3) 0.070(3) Uani 1 1 d U . .
H23A H 0.7595 0.6582 1.2669 0.106 Uiso 1 1 calc R . .
H23B H 0.7975 0.6024 1.2385 0.106 Uiso 1 1 calc R . .
H23C H 0.7116 0.6203 1.2172 0.106 Uiso 1 1 calc R . .
C24 C 0.8125(4) 0.7218(4) 1.1776(4) 0.0489(17) Uani 1 1 d U . .
H24 H 0.8027 0.7408 1.2171 0.059 Uiso 1 1 calc R . .
C25 C 0.8424(4) 0.7507(3) 1.1262(4) 0.0427(17) Uani 1 1 d U . .
C251 C 0.8602(6) 0.8138(4) 1.1329(6) 0.076(3) Uani 1 1 d U . .
H25A H 0.8126 0.8337 1.1449 0.114 Uiso 1 1 calc R . .
H25B H 0.8796 0.8282 1.0915 0.114 Uiso 1 1 calc R . .
H25C H 0.8997 0.8194 1.1664 0.114 Uiso 1 1 calc R . .
C26 C 0.8571(4) 0.7253(3) 1.0675(3) 0.0302(13) Uani 1 1 d U . .
H26 H 0.8775 0.7460 1.0322 0.036 Uiso 1 1 calc R . .
C27 C 0.9262(3) 0.6203(2) 0.9799(2) 0.0202(9) Uani 1 1 d U . .
C28 C 0.9136(4) 0.5859(3) 0.9179(3) 0.0264(12) Uani 1 1 d U . .
H28A H 0.8790 0.5544 0.9273 0.040 Uiso 1 1 calc R . .
H28B H 0.9637 0.5718 0.9024 0.040 Uiso 1 1 calc R . .
H28C H 0.8900 0.6094 0.8845 0.040 Uiso 1 1 calc R . .
C29 C 0.9806(3) 0.6698(2) 0.9644(4) 0.0286(11) Uani 1 1 d U . .
H29A H 0.9571 0.6928 0.9305 0.043 Uiso 1 1 calc R . .
H29B H 1.0309 0.6556 0.9494 0.043 Uiso 1 1 calc R . .
H29C H 0.9882 0.6923 1.0034 0.043 Uiso 1 1 calc R . .
C210 C 0.9630(4) 0.5838(3) 1.0331(4) 0.0333(13) Uani 1 1 d U . .
H21A H 0.9707 0.6061 1.0723 0.050 Uiso 1 1 calc R . .
H21B H 1.0133 0.5696 1.0180 0.050 Uiso 1 1 calc R . .
H21C H 0.9284 0.5524 1.0428 0.050 Uiso 1 1 calc R . .
N3 N 0.6983(3) 0.6095(2) 0.8566(2) 0.0268(10) Uani 1 1 d U . .
C31 C 0.7523(3) 0.6396(2) 0.8216(3) 0.0237(11) Uani 1 1 d U . .
C32 C 0.7968(4) 0.6229(3) 0.7675(3) 0.0347(12) Uani 1 1 d U . .
H32 H 0.7856 0.5880 0.7478 0.042 Uiso 1 1 calc R . .
C33 C 0.8565(4) 0.6553(3) 0.7418(3) 0.0411(16) Uani 1 1 d U . .
C331 C 0.8991(6) 0.6362(5) 0.6834(4) 0.074(3) Uani 1 1 d U . .
H33A H 0.8765 0.6011 0.6680 0.111 Uiso 1 1 calc R . .
H33B H 0.9540 0.6303 0.6942 0.111 Uiso 1 1 calc R . .
H33C H 0.8950 0.6644 0.6493 0.111 Uiso 1 1 calc R . .
C34 C 0.8750(4) 0.7063(3) 0.7705(3) 0.0380(15) Uani 1 1 d U . .
H34 H 0.9165 0.7280 0.7535 0.046 Uiso 1 1 calc R . .
C35 C 0.8327(4) 0.7261(3) 0.8243(3) 0.0300(13) Uani 1 1 d U . .
C351 C 0.8515(4) 0.7812(3) 0.8550(4) 0.0384(15) Uani 1 1 d U . .
H35A H 0.8039 0.8035 0.8587 0.058 Uiso 1 1 calc R . .
H35B H 0.8894 0.8011 0.8282 0.058 Uiso 1 1 calc R . .
H35C H 0.8734 0.7750 0.8982 0.058 Uiso 1 1 calc R . .
C36 C 0.7715(4) 0.6938(2) 0.8472(3) 0.0252(10) Uani 1 1 d U . .
H36 H 0.7406 0.7082 0.8816 0.030 Uiso 1 1 calc R . .
C37 C 0.6488(4) 0.5670(3) 0.8262(3) 0.0331(13) Uani 1 1 d U . .
C38 C 0.6115(5) 0.5888(3) 0.7649(4) 0.048(2) Uani 1 1 d U . .
H38A H 0.5859 0.6245 0.7739 0.072 Uiso 1 1 calc R . .
H38B H 0.5728 0.5619 0.7494 0.072 Uiso 1 1 calc R . .
H38C H 0.6515 0.5941 0.7317 0.072 Uiso 1 1 calc R . .
C39 C 0.6915(5) 0.5115(3) 0.8144(3) 0.0402(16) Uani 1 1 d U . .
H39A H 0.7316 0.5169 0.7812 0.060 Uiso 1 1 calc R . .
H39B H 0.6542 0.4834 0.7997 0.060 Uiso 1 1 calc R . .
H39C H 0.7159 0.4991 0.8547 0.060 Uiso 1 1 calc R . .
C310 C 0.5830(4) 0.5564(2) 0.8755(3) 0.0385(15) Uani 1 1 d U . .
H31A H 0.6033 0.5345 0.9117 0.058 Uiso 1 1 calc R . .
H31B H 0.5407 0.5359 0.8544 0.058 Uiso 1 1 calc R . .
H31C H 0.5634 0.5921 0.8916 0.058 Uiso 1 1 calc R . .
O1S O 0.8859(5) 0.5160(4) 0.2817(3) 0.055(5) Uani 0.25 1 d PRDU A -1
C1S C 0.9537(5) 0.5381(4) 0.3153(3) 0.057(6) Uani 0.25 1 d PRDU A -1
H1S1 H 0.9394 0.5753 0.3322 0.068 Uiso 0.25 1 calc PR B -1
H1S2 H 0.9633 0.5139 0.3532 0.068 Uiso 0.25 1 calc PR C -1
C2S C 1.0185(5) 0.5433(4) 0.2850(4) 0.064(6) Uani 0.25 1 d PRDU A -1
H2S1 H 1.0539 0.5114 0.2924 0.077 Uiso 0.25 1 calc PR D -1
H2S2 H 1.0454 0.5787 0.2955 0.077 Uiso 0.25 1 calc PR E -1
C3S C 0.9823(5) 0.5434(4) 0.2142(3) 0.071(6) Uani 0.25 1 d PRDU A -1
H3S1 H 0.9634 0.5810 0.2027 0.086 Uiso 0.25 1 calc PR F -1
H3S2 H 1.0218 0.5318 0.1820 0.086 Uiso 0.25 1 calc PR G -1
C4S C 0.9253(5) 0.5082(4) 0.2155(3) 0.060(6) Uani 0.25 1 d PRDU A -1
H4S1 H 0.9448 0.4696 0.2107 0.071 Uiso 0.25 1 calc PR H -1
H4S2 H 0.8881 0.5159 0.1801 0.071 Uiso 0.25 1 calc PR I -1
C1T C 0.8594(6) 1.0002(3) 0.8989(5) 0.088(10) Uani 0.25 1 d PRDU J -1
H1T1 H 0.8071 0.9921 0.9152 0.132 Uiso 0.25 1 calc PR K -1
H1T2 H 0.8609 1.0381 0.8815 0.132 Uiso 0.25 1 calc PR L -1
H1T3 H 0.8970 0.9968 0.9344 0.132 Uiso 0.25 1 calc PR M -1
C2T C 0.8790(6) 0.9611(3) 0.8484(5) 0.111(11) Uani 0.25 1 d PRDU J -1
H2T1 H 0.8379 0.9644 0.8151 0.133 Uiso 0.25 1 calc PR N -1
H2T2 H 0.8737 0.9234 0.8675 0.133 Uiso 0.25 1 calc PR O -1
O1T O 0.9528(6) 0.9616(3) 0.8140(5) 0.122(10) Uani 0.25 1 d PRDU J -1
C3T C 0.9631(6) 0.9149(3) 0.7691(5) 0.124(11) Uani 0.25 1 d PRDU J -1
H3T1 H 0.9187 0.9147 0.7386 0.149 Uiso 0.25 1 calc PR P -1
H3T2 H 0.9608 0.8798 0.7942 0.149 Uiso 0.25 1 calc PR Q -1
C4T C 1.0353(6) 0.9149(3) 0.7313(5) 0.129(14) Uani 0.25 1 d PRDU J -1
H4T1 H 1.0364 0.8821 0.7030 0.194 Uiso 0.25 1 calc PR R -1
H4T2 H 1.0800 0.9138 0.7607 0.194 Uiso 0.25 1 calc PR S -1
H4T3 H 1.0378 0.9487 0.7049 0.194 Uiso 0.25 1 calc PR T -1
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'
U U -9.6767 9.6646 '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'
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
N2 U1 N1 119.46(18) .
N2 U1 N3 126.13(18) .
N1 U1 N3 105.14(19) .
N2 U1 C4 94.16(19) .
N1 U1 C4 110.7(2) .
N3 U1 C4 96.98(18) .
N2 U1 C11 112.52(17) .
N1 U1 C11 28.27(17) .
N3 U1 C11 92.39(18) .
C4 U1 C11 138.31(19) .
N2 U1 C31 101.85(15) .
N1 U1 C31 116.02(16) .
N3 U1 C31 26.71(17) .
C4 U1 C31 112.55(17) .
C11 U1 C31 93.34(16) .
N2 U1 C21 27.40(16) .
N1 U1 C21 92.72(18) .
N3 U1 C21 149.46(18) .
C4 U1 C21 99.60(19) .
C11 U1 C21 92.06(17) .
C31 U1 C21 122.83(16) .
N2 U1 C36 87.65(17) .
N1 U1 C36 104.36(18) .
N3 U1 C36 51.30(16) .
C4 U1 C36 138.23(17) .
C11 U1 C36 76.73(16) .
C31 U1 C36 27.85(15) .
C21 U1 C36 100.72(17) .
C4 C4 U1 178.4(3) 4_567
C11 N1 C17 117.7(5) .
C11 N1 U1 104.2(4) .
C17 N1 U1 138.0(4) .
C12 C11 C16 117.3(6) .
C12 C11 N1 121.8(6) .
C16 C11 N1 120.4(6) .
C12 C11 U1 110.4(4) .
C16 C11 U1 105.4(4) .
N1 C11 U1 47.6(3) .
C11 C12 C13 122.3(7) .
C11 C12 H12 118.9 .
C13 C12 H12 118.9 .
C14 C13 C12 117.3(7) .
C14 C13 C131 123.2(7) .
C12 C13 C131 119.5(8) .
C13 C131 H13A 109.5 .
C13 C131 H13B 109.5 .
H13A C131 H13B 109.5 .
C13 C131 H13C 109.5 .
H13A C131 H13C 109.5 .
H13B C131 H13C 109.5 .
C13 C14 C15 122.0(6) .
C13 C14 H14 119.0 .
C15 C14 H14 119.0 .
C16 C15 C14 117.1(7) .
C16 C15 C151 123.0(8) .
C14 C15 C151 120.0(7) .
C15 C151 H15A 109.5 .
C15 C151 H15B 109.5 .
H15A C151 H15B 109.5 .
C15 C151 H15C 109.5 .
H15A C151 H15C 109.5 .
H15B C151 H15C 109.5 .
C15 C16 C11 124.0(7) .
C15 C16 H16 118.0 .
C11 C16 H16 118.0 .
N1 C17 C19 110.0(6) .
N1 C17 C110 110.8(5) .
C19 C17 C110 111.0(5) .
N1 C17 C18 105.9(5) .
C19 C17 C18 109.8(6) .
C110 C17 C18 109.2(6) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C110 H11A 109.5 .
C17 C110 H11B 109.5 .
H11A C110 H11B 109.5 .
C17 C110 H11C 109.5 .
H11A C110 H11C 109.5 .
H11B C110 H11C 109.5 .
C21 N2 C27 118.1(4) .
C21 N2 U1 108.2(3) .
C27 N2 U1 132.7(3) .
C22 C21 C26 117.8(6) .
C22 C21 N2 120.4(5) .
C26 C21 N2 121.6(5) .
C22 C21 U1 98.4(4) .
C26 C21 U1 123.0(4) .
N2 C21 U1 44.4(3) .
C21 C22 C23 122.2(7) .
C21 C22 H22 118.9 .
C23 C22 H22 118.9 .
C24 C23 C22 118.3(7) .
C24 C23 C231 122.2(7) .
C22 C23 C231 119.5(8) .
C23 C231 H23A 109.5 .
C23 C231 H23B 109.5 .
H23A C231 H23B 109.5 .
C23 C231 H23C 109.5 .
H23A C231 H23C 109.5 .
H23B C231 H23C 109.5 .
C23 C24 C25 121.2(7) .
C23 C24 H24 119.4 .
C25 C24 H24 119.4 .
C24 C25 C26 121.7(7) .
C24 C25 C251 120.0(7) .
C26 C25 C251 118.3(8) .
C25 C251 H25A 109.5 .
C25 C251 H25B 109.5 .
H25A C251 H25B 109.5 .
C25 C251 H25C 109.5 .
H25A C251 H25C 109.5 .
H25B C251 H25C 109.5 .
C25 C26 C21 118.7(7) .
C25 C26 H26 120.7 .
C21 C26 H26 120.7 .
N2 C27 C28 105.7(4) .
N2 C27 C210 110.6(4) .
C28 C27 C210 110.2(5) .
N2 C27 C29 111.7(5) .
C28 C27 C29 108.9(5) .
C210 C27 C29 109.7(5) .
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 C210 H21A 109.5 .
C27 C210 H21B 109.5 .
H21A C210 H21B 109.5 .
C27 C210 H21C 109.5 .
H21A C210 H21C 109.5 .
H21B C210 H21C 109.5 .
C31 N3 C37 121.9(5) .
C31 N3 U1 105.3(4) .
C37 N3 U1 130.3(4) .
N3 C31 C32 129.0(6) .
N3 C31 C36 115.6(5) .
C32 C31 C36 115.1(5) .
N3 C31 U1 48.0(3) .
C32 C31 U1 143.3(4) .
C36 C31 U1 78.2(3) .
C33 C32 C31 122.7(7) .
C33 C32 H32 118.7 .
C31 C32 H32 118.7 .
C32 C33 C34 119.8(7) .
C32 C33 C331 119.9(7) .
C34 C33 C331 120.3(7) .
C33 C331 H33A 109.5 .
C33 C331 H33B 109.5 .
H33A C331 H33B 109.5 .
C33 C331 H33C 109.5 .
H33A C331 H33C 109.5 .
H33B C331 H33C 109.5 .
C33 C34 C35 120.8(6) .
C33 C34 H34 119.6 .
C35 C34 H34 119.6 .
C36 C35 C34 118.1(6) .
C36 C35 C351 120.7(6) .
C34 C35 C351 121.2(6) .
C35 C351 H35A 109.5 .
C35 C351 H35B 109.5 .
H35A C351 H35B 109.5 .
C35 C351 H35C 109.5 .
H35A C351 H35C 109.5 .
H35B C351 H35C 109.5 .
C35 C36 C31 123.4(6) .
C35 C36 U1 139.3(4) .
C31 C36 U1 74.0(3) .
C35 C36 H36 118.3 .
C31 C36 H36 118.3 .
U1 C36 H36 59.4 .
N3 C37 C38 111.3(5) .
N3 C37 C39 113.1(6) .
C38 C37 C39 111.6(6) .
N3 C37 C310 104.9(5) .
C38 C37 C310 107.4(6) .
C39 C37 C310 108.1(5) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C310 H31A 109.5 .
C37 C310 H31B 109.5 .
H31A C310 H31B 109.5 .
C37 C310 H31C 109.5 .
H31A C310 H31C 109.5 .
H31B C310 H31C 109.5 .
C1S O1S C4S 96.6 .
C2S C1S O1S 119.9 .
C2S C1S H1S1 107.3 .
O1S C1S H1S1 107.3 .
C2S C1S H1S2 107.3 .
O1S C1S H1S2 107.3 .
H1S1 C1S H1S2 106.9 .
C1S C2S C3S 96.3 .
C1S C2S H2S1 112.5 .
C3S C2S H2S1 112.5 .
C1S C2S H2S2 112.5 .
C3S C2S H2S2 112.5 .
H2S1 C2S H2S2 110.0 .
C4S C3S C2S 106.0 .
C4S C3S H3S1 110.5 .
C2S C3S H3S1 110.5 .
C4S C3S H3S2 110.5 .
C2S C3S H3S2 110.5 .
H3S1 C3S H3S2 108.7 .
C3S C4S O1S 105.8 .
C3S C4S H4S1 110.6 .
O1S C4S H4S1 110.6 .
C3S C4S H4S2 110.6 .
O1S C4S H4S2 110.6 .
H4S1 C4S H4S2 108.7 .
C2T C1T H1T1 109.5 .
C2T C1T H1T2 109.5 .
H1T1 C1T H1T2 109.5 .
C2T C1T H1T3 109.5 .
H1T1 C1T H1T3 109.5 .
H1T2 C1T H1T3 109.5 .
C1T C2T O1T 123.5 .
C1T C2T H2T1 106.5 .
O1T C2T H2T1 106.5 .
C1T C2T H2T2 106.5 .
O1T C2T H2T2 106.5 .
H2T1 C2T H2T2 106.5 .
C2T O1T C3T 114.1 .
O1T C3T C4T 116.1 .
O1T C3T H3T1 108.3 .
C4T C3T H3T1 108.3 .
O1T C3T H3T2 108.3 .
C4T C3T H3T2 108.3 .
H3T1 C3T H3T2 107.4 .
C3T C4T H4T1 109.5 .
C3T C4T H4T2 109.5 .
H4T1 C4T H4T2 109.5 .
C3T C4T H4T3 109.5 .
H4T1 C4T H4T3 109.5 .
H4T2 C4T H4T3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N2 2.194(5) .
U1 N1 2.230(5) .
U1 N3 2.284(5) .
U1 C4 2.416(5) .
U1 C11 2.930(6) .
U1 C31 2.966(5) .
U1 C21 2.980(6) .
U1 C36 3.020(5) .
C4 C4 1.227(10) 4_567
N1 C11 1.432(7) .
N1 C17 1.485(8) .
C11 C12 1.367(9) .
C11 C16 1.412(9) .
C12 C13 1.418(9) .
C12 H12 0.9500 .
C13 C14 1.404(12) .
C13 C131 1.520(11) .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
C14 C15 1.410(12) .
C14 H14 0.9500 .
C15 C16 1.359(9) .
C15 C151 1.481(11) .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C16 H16 0.9500 .
C17 C19 1.528(10) .
C17 C110 1.533(9) .
C17 C18 1.538(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
N2 C21 1.444(7) .
N2 C27 1.464(6) .
C21 C22 1.390(9) .
C21 C26 1.420(9) .
C22 C23 1.399(9) .
C22 H22 0.9500 .
C23 C24 1.357(12) .
C23 C231 1.502(11) .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C24 C25 1.368(12) .
C24 H24 0.9500 .
C25 C26 1.382(9) .
C25 C251 1.551(11) .
C251 H25A 0.9800 .
C251 H25B 0.9800 .
C251 H25C 0.9800 .
C26 H26 0.9500 .
C27 C28 1.541(7) .
C27 C210 1.542(8) .
C27 C29 1.545(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C210 H21A 0.9800 .
C210 H21B 0.9800 .
C210 H21C 0.9800 .
N3 C31 1.382(7) .
N3 C37 1.470(8) .
C31 C32 1.413(8) .
C31 C36 1.442(8) .
C32 C33 1.393(9) .
C32 H32 0.9500 .
C33 C34 1.396(11) .
C33 C331 1.486(10) .
C331 H33A 0.9800 .
C331 H33B 0.9800 .
C331 H33C 0.9800 .
C34 C35 1.412(10) .
C34 H34 0.9500 .
C35 C36 1.391(9) .
C35 C351 1.502(9) .
C351 H35A 0.9800 .
C351 H35B 0.9800 .
C351 H35C 0.9800 .
C36 H36 0.9500 .
C37 C38 1.513(9) .
C37 C39 1.540(10) .
C37 C310 1.543(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C310 H31A 0.9800 .
C310 H31B 0.9800 .
C310 H31C 0.9800 .
O1S C1S 1.4556 .
O1S C4S 1.5384 .
C1S C2S 1.2842 .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.5906(12) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.2954 .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C1T C2T 1.4434 .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T O1T 1.4544 .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
O1T C3T 1.4659 .
C3T C4T 1.4667 .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9800 .
C4T H4T2 0.9800 .
C4T H4T3 0.9800 .
