#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/82/1508239.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_1508239
loop_
_publ_author_name
'Arnold, Polly L.'
'Mansell, Stephen M.'
'Maron, Laurent'
'McKay, David'
_publ_section_title
;
 Spontaneous reduction and C-H borylation of arenes mediated by
 uranium(III) disproportionation.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              668
_journal_page_last               674
_journal_paper_doi               10.1038/nchem.1392
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         'C70 H103 B O4 U2, C6 H6'
_chemical_formula_sum            'C76 H109 B O4 U2'
_chemical_formula_weight         1573.50
_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                 97.149(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2651(4)
_cell_length_b                   15.6815(5)
_cell_length_c                   31.5761(10)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.4232
_cell_measurement_theta_min      3.0907
_cell_volume                     7008.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            41271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.5333
_exptl_crystal_size_mid          0.4620
_exptl_crystal_size_min          0.0918
_refine_diff_density_max         2.141
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0416
_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)+(0.0123P)²+21.3807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                6584
_reflns_number_total             8041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1392-s10.cif
_cod_data_source_block           (DtbpO)2U(C6H5BBN)U(ODtbp)2_complex_6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508239
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
U1 U 0.444002(11) 0.231453(12) 0.684314(5) 0.01912(5) Uani 1 1 d .
O1 O 0.3009(2) 0.1978(2) 0.66463(10) 0.0237(7) Uani 1 1 d .
O2 O 0.5077(2) 0.2631(2) 0.62836(9) 0.0227(7) Uani 1 1 d .
B1 B 0.5000 0.4204(5) 0.7500 0.0200(16) Uani 1 2 d S
C1 C 0.5000 0.3230(4) 0.7500 0.0178(14) Uani 1 2 d S
C2 C 0.5833(3) 0.2725(3) 0.74122(14) 0.0220(10) Uani 1 1 d .
H2 H 0.6398 0.3015 0.7368 0.026 Uiso 1 1 calc R
C3 C 0.5811(3) 0.1805(3) 0.73916(14) 0.0207(10) Uani 1 1 d .
H3 H 0.6333 0.1501 0.7306 0.025 Uiso 1 1 calc R
C4 C 0.5000 0.1349(4) 0.7500 0.0277(17) Uani 1 2 d S
H4 H 0.5000 0.0743 0.7500 0.033 Uiso 1 2 calc SR
C5 C 0.5877(3) 0.4775(3) 0.74281(16) 0.0251(11) Uani 1 1 d .
H5 H 0.6423 0.4398 0.7384 0.030 Uiso 1 1 calc R
C6 C 0.6136(3) 0.5315(3) 0.78317(16) 0.0295(12) Uani 1 1 d .
H6A H 0.6408 0.4933 0.8065 0.035 Uiso 1 1 calc R
H6B H 0.6636 0.5724 0.7776 0.035 Uiso 1 1 calc R
C7 C 0.5592(3) 0.5301(3) 0.70202(16) 0.0326(13) Uani 1 1 d .
H7A H 0.6114 0.5699 0.6982 0.039 Uiso 1 1 calc R
H7B H 0.5522 0.4907 0.6773 0.039 Uiso 1 1 calc R
C8 C 0.4679(3) 0.5817(4) 0.70131(17) 0.0365(13) Uani 1 1 d .
H8A H 0.4480 0.6016 0.6718 0.044 Uiso 1 1 calc R
H8B H 0.4808 0.6328 0.7195 0.044 Uiso 1 1 calc R
C9 C 0.2157(3) 0.1761(3) 0.64285(15) 0.0219(10) Uani 1 1 d .
C10 C 0.1364(3) 0.2290(3) 0.64505(15) 0.0256(10) Uani 1 1 d .
C11 C 0.0547(3) 0.2084(4) 0.61851(17) 0.0345(13) Uani 1 1 d .
H11 H 0.0010 0.2443 0.6183 0.041 Uiso 1 1 calc R
C12 C 0.0487(4) 0.1378(4) 0.59254(17) 0.0381(14) Uani 1 1 d .
H12 H -0.0077 0.1267 0.5741 0.046 Uiso 1 1 calc R
C13 C 0.1245(4) 0.0833(4) 0.59330(16) 0.0334(13) Uani 1 1 d .
H13 H 0.1186 0.0335 0.5761 0.040 Uiso 1 1 calc R
C14 C 0.2099(3) 0.0996(3) 0.61880(16) 0.0254(11) Uani 1 1 d .
C15 C 0.1373(3) 0.3026(3) 0.67729(18) 0.0317(12) Uani 1 1 d .
C16 C 0.2087(4) 0.3726(3) 0.6690(2) 0.0449(16) Uani 1 1 d .
H16A H 0.2730 0.3498 0.6746 0.067 Uiso 1 1 calc R
H16B H 0.2019 0.4212 0.6879 0.067 Uiso 1 1 calc R
H16C H 0.1964 0.3913 0.6392 0.067 Uiso 1 1 calc R
C17 C 0.1606(4) 0.2685(4) 0.72281(17) 0.0377(13) Uani 1 1 d .
H17A H 0.1096 0.2309 0.7295 0.057 Uiso 1 1 calc R
H17B H 0.1672 0.3164 0.7429 0.057 Uiso 1 1 calc R
H17C H 0.2200 0.2364 0.7251 0.057 Uiso 1 1 calc R
C18 C 0.0406(4) 0.3474(4) 0.6750(2) 0.0520(17) Uani 1 1 d .
H18A H 0.0242 0.3721 0.6465 0.078 Uiso 1 1 calc R
H18B H 0.0439 0.3928 0.6965 0.078 Uiso 1 1 calc R
H18C H -0.0077 0.3058 0.6805 0.078 Uiso 1 1 calc R
C19 C 0.2898(4) 0.0330(3) 0.6225(2) 0.0371(14) Uani 1 1 d .
C20 C 0.3817(4) 0.0690(4) 0.6100(3) 0.090(3) Uani 1 1 d .
H20A H 0.4186 0.0945 0.6351 0.134 Uiso 1 1 calc R
H20B H 0.3675 0.1126 0.5880 0.134 Uiso 1 1 calc R
H20C H 0.4183 0.0229 0.5990 0.134 Uiso 1 1 calc R
C21 C 0.3059(4) -0.0017(4) 0.6683(2) 0.0587(19) Uani 1 1 d .
H21A H 0.3591 -0.0416 0.6710 0.088 Uiso 1 1 calc R
H21B H 0.2488 -0.0313 0.6747 0.088 Uiso 1 1 calc R
H21C H 0.3200 0.0457 0.6883 0.088 Uiso 1 1 calc R
C22 C 0.2650(4) -0.0436(4) 0.5931(2) 0.0487(16) Uani 1 1 d .
H22A H 0.2537 -0.0240 0.5634 0.073 Uiso 1 1 calc R
H22B H 0.2079 -0.0713 0.6008 0.073 Uiso 1 1 calc R
H22C H 0.3174 -0.0843 0.5962 0.073 Uiso 1 1 calc R
C23 C 0.5433(3) 0.2818(3) 0.59125(14) 0.0196(10) Uani 1 1 d .
C24 C 0.4916(3) 0.3348(3) 0.56075(15) 0.0230(10) Uani 1 1 d .
C25 C 0.5301(4) 0.3518(4) 0.52332(16) 0.0370(14) Uani 1 1 d .
H25 H 0.4964 0.3876 0.5025 0.044 Uiso 1 1 calc R
C26 C 0.6151(4) 0.3184(4) 0.51557(17) 0.0439(16) Uani 1 1 d .
H26 H 0.6399 0.3315 0.4898 0.053 Uiso 1 1 calc R
C27 C 0.6643(3) 0.2657(4) 0.54553(16) 0.0343(12) Uani 1 1 d .
H27 H 0.7229 0.2425 0.5398 0.041 Uiso 1 1 calc R
C28 C 0.6310(3) 0.2457(3) 0.58363(15) 0.0207(10) Uani 1 1 d .
C29 C 0.3949(3) 0.3737(3) 0.56705(16) 0.0262(11) Uani 1 1 d .
C30 C 0.3206(3) 0.3024(3) 0.56791(16) 0.0325(12) Uani 1 1 d .
H30A H 0.3139 0.2716 0.5407 0.049 Uiso 1 1 calc R
H30B H 0.2597 0.3276 0.5724 0.049 Uiso 1 1 calc R
H30C H 0.3410 0.2627 0.5912 0.049 Uiso 1 1 calc R
C31 C 0.4027(3) 0.4269(3) 0.60816(17) 0.0325(13) Uani 1 1 d .
H31A H 0.4247 0.3906 0.6326 0.049 Uiso 1 1 calc R
H31B H 0.3406 0.4507 0.6118 0.049 Uiso 1 1 calc R
H31C H 0.4478 0.4735 0.6063 0.049 Uiso 1 1 calc R
C32 C 0.3579(4) 0.4347(4) 0.53061(18) 0.0433(15) Uani 1 1 d .
H32A H 0.4044 0.4799 0.5282 0.065 Uiso 1 1 calc R
H32B H 0.2982 0.4602 0.5367 0.065 Uiso 1 1 calc R
H32C H 0.3473 0.4030 0.5037 0.065 Uiso 1 1 calc R
C33 C 0.6916(3) 0.1899(3) 0.61693(15) 0.0254(11) Uani 1 1 d .
C34 C 0.7253(3) 0.2436(3) 0.65643(16) 0.0331(13) Uani 1 1 d .
H34A H 0.7685 0.2880 0.6488 0.050 Uiso 1 1 calc R
H34B H 0.7583 0.2069 0.6786 0.050 Uiso 1 1 calc R
H34C H 0.6708 0.2702 0.6672 0.050 Uiso 1 1 calc R
C35 C 0.6376(4) 0.1108(3) 0.62881(18) 0.0366(13) Uani 1 1 d .
H35A H 0.5815 0.1286 0.6416 0.055 Uiso 1 1 calc R
H35B H 0.6784 0.0763 0.6493 0.055 Uiso 1 1 calc R
H35C H 0.6181 0.0771 0.6031 0.055 Uiso 1 1 calc R
C36 C 0.7811(3) 0.1564(4) 0.59947(17) 0.0383(14) Uani 1 1 d .
H36A H 0.7628 0.1226 0.5737 0.057 Uiso 1 1 calc R
H36B H 0.8174 0.1207 0.6211 0.057 Uiso 1 1 calc R
H36C H 0.8201 0.2047 0.5926 0.057 Uiso 1 1 calc R
C37 C 0.5103(8) 0.0878(6) 0.4952(3) 0.115(4) Uani 1 1 d D
H37 H 0.5159 0.1476 0.4912 0.139 Uiso 1 1 calc R
C38 C 0.5874(6) 0.0381(8) 0.5057(3) 0.116(4) Uani 1 1 d D
H38 H 0.6486 0.0629 0.5104 0.139 Uiso 1 1 calc R
C39 C 0.5764(7) -0.0479(8) 0.5094(4) 0.140(5) Uani 1 1 d D
H39 H 0.6314 -0.0821 0.5156 0.167 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'
B B 0.0013 0.0007 '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
O1 U1 O2 107.86(12) . .
O1 U1 C2 94.70(13) . 2_656
O2 U1 C2 147.43(14) . 2_656
O1 U1 C1 124.49(8) . .
O2 U1 C1 114.56(11) . .
C2 U1 C1 33.92(12) 2_656 .
O1 U1 C3 137.89(14) . .
O2 U1 C3 105.19(12) . .
C2 U1 C3 69.10(13) 2_656 .
C1 U1 C3 59.70(14) . .
O1 U1 C2 153.02(13) . .
O2 U1 C2 98.46(13) . .
C2 U1 C2 58.84(17) 2_656 .
C1 U1 C2 33.43(11) . .
C3 U1 C2 32.48(14) . .
O1 U1 C3 87.55(13) . 2_656
O2 U1 C3 162.67(12) . 2_656
C2 U1 C3 32.65(14) 2_656 2_656
C1 U1 C3 59.21(14) . 2_656
C3 U1 C3 57.48(17) . 2_656
C2 U1 C3 67.41(13) . 2_656
O1 U1 C4 106.02(11) . .
O2 U1 C4 132.04(9) . .
C2 U1 C4 58.23(15) 2_656 .
C1 U1 C4 69.44(16) . .
C3 U1 C4 32.18(11) . .
C2 U1 C4 57.35(15) . .
C3 U1 C4 31.95(11) 2_656 .
C9 O1 U1 166.7(3) . .
C23 O2 U1 176.6(3) . .
C1 B1 C5 124.6(3) . .
C1 B1 C5 124.6(3) . 2_656
C5 B1 C5 110.9(6) . 2_656
C2 C1 C2 115.5(6) 2_656 .
C2 C1 B1 122.3(3) 2_656 .
C2 C1 B1 122.3(3) . .
C2 C1 U1 71.1(2) 2_656 .
C2 C1 U1 74.1(2) . .
B1 C1 U1 124.00(12) . .
C2 C1 U1 74.1(2) 2_656 2_656
C2 C1 U1 71.1(2) . 2_656
B1 C1 U1 123.99(12) . 2_656
U1 C1 U1 112.0(2) . 2_656
C3 C2 C1 121.9(4) . .
C3 C2 U1 77.4(3) . 2_656
C1 C2 U1 75.0(2) . 2_656
C3 C2 U1 73.1(3) . .
C1 C2 U1 72.4(2) . .
U1 C2 U1 112.98(17) 2_656 .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
U1 C2 H2 119.5 2_656 .
U1 C2 H2 127.5 . .
C4 C3 C2 120.0(4) . .
C4 C3 U1 75.4(2) . .
C2 C3 U1 74.4(3) . .
C4 C3 U1 74.0(2) . 2_656
C2 C3 U1 70.0(2) . 2_656
U1 C3 U1 110.34(16) . 2_656
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
U1 C3 H3 121.4 . .
U1 C3 H3 128.1 2_656 .
C3 C4 C3 120.3(6) 2_656 .
C3 C4 U1 74.0(3) 2_656 .
C3 C4 U1 72.4(3) . .
C3 C4 U1 72.4(3) 2_656 2_656
C3 C4 U1 74.0(3) . 2_656
U1 C4 U1 109.1(2) . 2_656
C3 C4 H4 119.9 2_656 .
C3 C4 H4 119.9 . .
U1 C4 H4 125.4 . .
U1 C4 H4 125.4 2_656 .
C6 C5 C7 114.2(4) . .
C6 C5 B1 107.9(4) . .
C7 C5 B1 107.0(4) . .
C6 C5 H5 109.2 . .
C7 C5 H5 109.2 . .
B1 C5 H5 109.2 . .
C8 C6 C5 115.7(4) 2_656 .
C8 C6 H6A 108.3 2_656 .
C5 C6 H6A 108.3 . .
C8 C6 H6B 108.3 2_656 .
C5 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C8 C7 C5 115.5(4) . .
C8 C7 H7A 108.4 . .
C5 C7 H7A 108.4 . .
C8 C7 H7B 108.4 . .
C5 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C7 C8 C6 113.6(4) . 2_656
C7 C8 H8A 108.8 . .
C6 C8 H8A 108.8 2_656 .
C7 C8 H8B 108.8 . .
C6 C8 H8B 108.8 2_656 .
H8A C8 H8B 107.7 . .
O1 C9 C10 119.9(4) . .
O1 C9 C14 118.0(4) . .
C10 C9 C14 122.1(4) . .
C11 C10 C9 116.8(5) . .
C11 C10 C15 120.8(4) . .
C9 C10 C15 122.2(4) . .
C12 C11 C10 122.3(5) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C11 C12 C13 119.9(5) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 121.6(5) . .
C12 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
C13 C14 C9 116.8(4) . .
C13 C14 C19 120.3(5) . .
C9 C14 C19 122.7(4) . .
C17 C15 C10 110.0(4) . .
C17 C15 C16 109.7(5) . .
C10 C15 C16 111.9(4) . .
C17 C15 C18 107.0(4) . .
C10 C15 C18 112.2(4) . .
C16 C15 C18 105.9(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C22 105.9(5) . .
C20 C19 C21 110.0(6) . .
C22 C19 C21 106.9(5) . .
C20 C19 C14 112.4(5) . .
C22 C19 C14 111.9(5) . .
C21 C19 C14 109.6(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 C24 119.6(4) . .
O2 C23 C28 119.3(4) . .
C24 C23 C28 121.1(4) . .
C25 C24 C23 117.7(4) . .
C25 C24 C29 119.2(4) . .
C23 C24 C29 123.1(4) . .
C26 C25 C24 122.1(5) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 119.5(5) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C28 122.1(4) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C27 C28 C23 117.5(4) . .
C27 C28 C33 119.8(4) . .
C23 C28 C33 122.7(4) . .
C31 C29 C32 106.0(4) . .
C31 C29 C30 110.9(4) . .
C32 C29 C30 106.9(4) . .
C31 C29 C24 110.6(4) . .
C32 C29 C24 112.2(4) . .
C30 C29 C24 110.0(4) . .
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 . .
C35 C33 C34 111.3(4) . .
C35 C33 C36 106.1(4) . .
C34 C33 C36 106.7(4) . .
C35 C33 C28 111.7(4) . .
C34 C33 C28 109.5(4) . .
C36 C33 C28 111.5(4) . .
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 . .
C38 C37 C39 117.1(9) . 5_656
C38 C37 H37 121.5 . .
C39 C37 H37 121.5 5_656 .
C37 C38 C39 119.5(9) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C38 C39 C37 123.4(10) . 5_656
C38 C39 H39 118.3 . .
C37 C39 H39 118.3 5_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.125(3) .
U1 O2 2.143(3) .
U1 C2 2.515(4) 2_656
U1 C1 2.567(4) .
U1 C3 2.573(4) .
U1 C2 2.589(4) .
U1 C3 2.611(4) 2_656
U1 C4 2.612(4) .
O1 C9 1.364(5) .
O2 C23 1.366(5) .
B1 C1 1.528(10) .
B1 C5 1.578(6) .
B1 C5 1.578(6) 2_656
C1 C2 1.483(5) 2_656
C1 C2 1.483(5) .
C1 U1 2.567(4) 2_656
C2 C3 1.444(6) .
C2 U1 2.515(4) 2_656
C2 H2 0.9500 .
C3 C4 1.438(5) .
C3 U1 2.612(4) 2_656
C3 H3 0.9500 .
C4 C3 1.438(5) 2_656
C4 U1 2.612(4) 2_656
C4 H4 0.9500 .
C5 C6 1.536(7) .
C5 C7 1.541(7) .
C5 H5 1.0000 .
C6 C8 1.535(6) 2_656
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.532(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C6 1.535(6) 2_656
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.411(6) .
C9 C14 1.417(7) .
C10 C11 1.386(7) .
C10 C15 1.537(7) .
C11 C12 1.373(7) .
C11 H11 0.9500 .
C12 C13 1.376(7) .
C12 H12 0.9500 .
C13 C14 1.398(7) .
C13 H13 0.9500 .
C14 C19 1.539(7) .
C15 C17 1.531(7) .
C15 C16 1.541(7) .
C15 C18 1.541(7) .
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 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.525(7) .
C19 C22 1.533(7) .
C19 C21 1.533(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.409(6) .
C23 C28 1.421(6) .
C24 C25 1.390(6) .
C24 C29 1.544(6) .
C25 C26 1.370(7) .
C25 H25 0.9500 .
C26 C27 1.381(7) .
C26 H26 0.9500 .
C27 C28 1.384(6) .
C27 H27 0.9500 .
C28 C33 1.547(6) .
C29 C31 1.536(7) .
C29 C32 1.539(7) .
C29 C30 1.543(7) .
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 C35 1.530(7) .
C33 C34 1.532(7) .
C33 C36 1.545(6) .
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 .
C37 C38 1.355(8) .
C37 C39 1.378(6) 5_656
C37 H37 0.9500 .
C38 C39 1.364(8) .
C38 H38 0.9500 .
C39 C37 1.378(6) 5_656
C39 H39 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 U1 O1 C9 11.6(13) . .
C2 U1 O1 C9 167.8(13) 2_656 .
C1 U1 O1 C9 150.4(13) . .
C3 U1 O1 C9 -128.4(13) . .
C2 U1 O1 C9 178.4(12) . .
C3 U1 O1 C9 -160.3(13) 2_656 .
C4 U1 O1 C9 -133.9(13) . .
O1 U1 O2 C23 -5(5) . .
C2 U1 O2 C23 -136(5) 2_656 .
C1 U1 O2 C23 -148(5) . .
C3 U1 O2 C23 149(5) . .
C2 U1 O2 C23 -179(100) . .
C3 U1 O2 C23 147(5) 2_656 .
C4 U1 O2 C23 128(5) . .
C5 B1 C1 C2 177.3(3) . 2_656
C5 B1 C1 C2 -2.7(3) 2_656 2_656
C5 B1 C1 C2 -2.7(3) . .
C5 B1 C1 C2 177.3(3) 2_656 .
C5 B1 C1 U1 -94.7(2) . .
C5 B1 C1 U1 85.3(2) 2_656 .
C5 B1 C1 U1 85.3(2) . 2_656
C5 B1 C1 U1 -94.7(2) 2_656 2_656
O1 U1 C1 C2 32.5(3) . 2_656
O2 U1 C1 C2 168.8(2) . 2_656
C3 U1 C1 C2 -97.4(3) . 2_656
C2 U1 C1 C2 -124.7(5) . 2_656
C3 U1 C1 C2 -29.5(3) 2_656 2_656
C4 U1 C1 C2 -63.3(3) . 2_656
O1 U1 C1 C2 157.2(2) . .
O2 U1 C1 C2 -66.5(3) . .
C2 U1 C1 C2 124.7(5) 2_656 .
C3 U1 C1 C2 27.3(3) . .
C3 U1 C1 C2 95.2(3) 2_656 .
C4 U1 C1 C2 61.5(3) . .
O1 U1 C1 B1 -84.27(13) . .
O2 U1 C1 B1 52.05(10) . .
C2 U1 C1 B1 -116.7(3) 2_656 .
C3 U1 C1 B1 145.87(12) . .
C2 U1 C1 B1 118.5(3) . .
C3 U1 C1 B1 -146.25(12) 2_656 .
C4 U1 C1 B1 180.000(2) . .
O1 U1 C1 U1 95.73(13) . 2_656
O2 U1 C1 U1 -127.95(10) . 2_656
C2 U1 C1 U1 63.3(3) 2_656 2_656
C3 U1 C1 U1 -34.13(12) . 2_656
C2 U1 C1 U1 -61.5(3) . 2_656
C3 U1 C1 U1 33.75(12) 2_656 2_656
C4 U1 C1 U1 0.0 . 2_656
C2 C1 C2 C3 3.2(3) 2_656 .
B1 C1 C2 C3 -176.8(3) . .
U1 C1 C2 C3 -56.3(4) . .
U1 C1 C2 C3 64.3(4) 2_656 .
C2 C1 C2 U1 -61.12(11) 2_656 2_656
B1 C1 C2 U1 118.88(11) . 2_656
U1 C1 C2 U1 -120.59(15) . 2_656
C2 C1 C2 U1 59.47(11) 2_656 .
B1 C1 C2 U1 -120.53(11) . .
U1 C1 C2 U1 120.59(15) 2_656 .
O1 U1 C2 C3 87.7(4) . .
O2 U1 C2 C3 -105.1(3) . .
C2 U1 C2 C3 100.0(3) 2_656 .
C1 U1 C2 C3 132.4(4) . .
C3 U1 C2 C3 64.5(3) 2_656 .
C4 U1 C2 C3 30.1(2) . .
O1 U1 C2 C1 -44.8(5) . .
O2 U1 C2 C1 122.5(3) . .
C2 U1 C2 C1 -32.4(3) 2_656 .
C3 U1 C2 C1 -132.4(4) . .
C3 U1 C2 C1 -67.9(3) 2_656 .
C4 U1 C2 C1 -102.3(3) . .
O1 U1 C2 U1 19.8(4) . 2_656
O2 U1 C2 U1 -172.93(18) . 2_656
C2 U1 C2 U1 32.1(2) 2_656 2_656
C1 U1 C2 U1 64.5(2) . 2_656
C3 U1 C2 U1 -67.9(3) . 2_656
C3 U1 C2 U1 -3.36(18) 2_656 2_656
C4 U1 C2 U1 -37.79(16) . 2_656
C1 C2 C3 C4 -6.4(6) . .
U1 C2 C3 C4 56.7(3) 2_656 .
U1 C2 C3 C4 -62.4(3) . .
C1 C2 C3 U1 56.0(3) . .
U1 C2 C3 U1 119.07(12) 2_656 .
C1 C2 C3 U1 -63.1(3) . 2_656
U1 C2 C3 U1 -119.07(12) . 2_656
O1 U1 C3 C4 -9.9(4) . .
O2 U1 C3 C4 -150.6(3) . .
C2 U1 C3 C4 63.2(3) 2_656 .
C1 U1 C3 C4 99.5(3) . .
C2 U1 C3 C4 127.6(4) . .
C3 U1 C3 C4 28.8(3) 2_656 .
O1 U1 C3 C2 -137.5(2) . .
O2 U1 C3 C2 81.8(3) . .
C2 U1 C3 C2 -64.4(3) 2_656 .
C1 U1 C3 C2 -28.1(2) . .
C3 U1 C3 C2 -98.8(3) 2_656 .
C4 U1 C3 C2 -127.6(4) . .
O1 U1 C3 U1 -76.3(2) . 2_656
O2 U1 C3 U1 142.93(15) . 2_656
C2 U1 C3 U1 -3.28(18) 2_656 2_656
C1 U1 C3 U1 33.04(13) . 2_656
C2 U1 C3 U1 61.1(2) . 2_656
C3 U1 C3 U1 -37.7(2) 2_656 2_656
C4 U1 C3 U1 -66.5(3) . 2_656
C2 C3 C4 C3 3.1(3) . 2_656
U1 C3 C4 C3 -58.70(10) . 2_656
U1 C3 C4 C3 57.92(10) 2_656 2_656
C2 C3 C4 U1 61.8(4) . .
U1 C3 C4 U1 116.62(14) 2_656 .
C2 C3 C4 U1 -54.8(4) . 2_656
U1 C3 C4 U1 -116.62(14) . 2_656
O1 U1 C4 C3 -57.0(3) . 2_656
O2 U1 C4 C3 169.5(2) . 2_656
C2 U1 C4 C3 28.5(3) 2_656 2_656
C1 U1 C4 C3 64.4(3) . 2_656
C3 U1 C4 C3 129.9(5) . 2_656
C2 U1 C4 C3 99.5(3) . 2_656
O1 U1 C4 C3 173.1(3) . .
O2 U1 C4 C3 39.6(4) . .
C2 U1 C4 C3 -101.3(3) 2_656 .
C1 U1 C4 C3 -65.4(3) . .
C2 U1 C4 C3 -30.4(3) . .
C3 U1 C4 C3 -129.9(5) 2_656 .
O1 U1 C4 U1 -121.43(9) . 2_656
O2 U1 C4 U1 105.05(16) . 2_656
C2 U1 C4 U1 -35.88(13) 2_656 2_656
C1 U1 C4 U1 0.0 . 2_656
C3 U1 C4 U1 65.4(3) . 2_656
C2 U1 C4 U1 35.08(12) . 2_656
C3 U1 C4 U1 -64.4(3) 2_656 2_656
C1 B1 C5 C6 -118.8(3) . .
C5 B1 C5 C6 61.2(3) 2_656 .
C1 B1 C5 C7 118.0(3) . .
C5 B1 C5 C7 -62.0(3) 2_656 .
C7 C5 C6 C8 67.3(6) . 2_656
B1 C5 C6 C8 -51.5(6) . 2_656
C6 C5 C7 C8 -65.7(6) . .
B1 C5 C7 C8 53.6(6) . .
C5 C7 C8 C6 -45.2(6) . 2_656
U1 O1 C9 C10 -120.5(12) . .
U1 O1 C9 C14 60.1(14) . .
O1 C9 C10 C11 173.1(4) . .
C14 C9 C10 C11 -7.5(7) . .
O1 C9 C10 C15 -11.0(7) . .
C14 C9 C10 C15 168.4(4) . .
C9 C10 C11 C12 2.9(7) . .
C15 C10 C11 C12 -173.1(5) . .
C10 C11 C12 C13 2.1(8) . .
C11 C12 C13 C14 -2.6(8) . .
C12 C13 C14 C9 -1.8(7) . .
C12 C13 C14 C19 173.6(5) . .
O1 C9 C14 C13 -173.6(4) . .
C10 C9 C14 C13 7.0(7) . .
O1 C9 C14 C19 11.1(7) . .
C10 C9 C14 C19 -168.3(4) . .
C11 C10 C15 C17 118.0(5) . .
C9 C10 C15 C17 -57.8(6) . .
C11 C10 C15 C16 -119.8(5) . .
C9 C10 C15 C16 64.4(6) . .
C11 C10 C15 C18 -1.0(7) . .
C9 C10 C15 C18 -176.7(5) . .
C13 C14 C19 C20 123.7(6) . .
C9 C14 C19 C20 -61.2(7) . .
C13 C14 C19 C22 4.7(7) . .
C9 C14 C19 C22 179.9(5) . .
C13 C14 C19 C21 -113.6(6) . .
C9 C14 C19 C21 61.5(6) . .
U1 O2 C23 C24 51(5) . .
U1 O2 C23 C28 -127(5) . .
O2 C23 C24 C25 -179.6(4) . .
C28 C23 C24 C25 -1.2(7) . .
O2 C23 C24 C29 0.0(7) . .
C28 C23 C24 C29 178.4(4) . .
C23 C24 C25 C26 0.4(8) . .
C29 C24 C25 C26 -179.2(5) . .
C24 C25 C26 C27 0.5(9) . .
C25 C26 C27 C28 -0.5(9) . .
C26 C27 C28 C23 -0.2(8) . .
C26 C27 C28 C33 -177.0(5) . .
O2 C23 C28 C27 179.5(4) . .
C24 C23 C28 C27 1.1(7) . .
O2 C23 C28 C33 -3.8(7) . .
C24 C23 C28 C33 177.8(4) . .
C25 C24 C29 C31 -123.3(5) . .
C23 C24 C29 C31 57.1(6) . .
C25 C24 C29 C32 -5.1(7) . .
C23 C24 C29 C32 175.3(5) . .
C25 C24 C29 C30 113.9(5) . .
C23 C24 C29 C30 -65.7(6) . .
C27 C28 C33 C35 -124.0(5) . .
C23 C28 C33 C35 59.3(6) . .
C27 C28 C33 C34 112.3(5) . .
C23 C28 C33 C34 -64.4(6) . .
C27 C28 C33 C36 -5.6(6) . .
C23 C28 C33 C36 177.8(4) . .
C39 C37 C38 C39 2.6(19) 5_656 .
C37 C38 C39 C37 -3(2) . 5_656
