#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:49:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178979 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/02/4120287.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_4120287
loop_
_publ_author_name
'Clément Camp'
'Jacques Pécaut'
'Marinella Mazzanti'
_publ_section_title
;
 Tuning Uranium-Nitrogen Multiple Bond Formation with Ancillary Siloxide
 Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12101
_journal_page_last               12111
_journal_paper_doi               10.1021/ja405815b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C86 H178 K2 N2 O24 Si6 U2'
_chemical_formula_weight         2347.10
_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                90.824(3)
_cell_angle_beta                 106.789(3)
_cell_angle_gamma                115.962(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3139(4)
_cell_length_b                   13.6374(4)
_cell_length_c                   18.3661(7)
_cell_measurement_reflns_used    16094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5881
_cell_measurement_theta_min      3.3617
_cell_volume                     2831.68(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   53.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176 -138.0000  -14.0000 38

  2 omega  -47.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176  -37.0000 -120.0000 99

  3 omega  -93.00   -5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  138.0000   47.0000 88

  4 omega  -98.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000 -120.0000 101

  5 omega  -98.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000   30.0000 101

  6 omega -101.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364 -179.0000   90.0000 67

  7 omega  -98.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000  150.0000 101

  8 omega -100.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -37.0000  -90.0000 98

  9 omega  -68.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   19.0000   90.0000 113

 10 omega    0.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176   37.0000    0.0000 98

 11 omega   34.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176  179.0000  120.0000 68

 12 omega  -96.00  -49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -57.0000  120.0000 47

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω 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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67850
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.2603
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_refine_diff_density_max         11.179
_refine_diff_density_min         -3.932
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         17272
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+37.2578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                13943
_reflns_number_total             17272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405815b_si_002_10.cif
_cod_data_source_block           9
_cod_original_cell_volume        2831.69(17)
_cod_database_code               4120287
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 0.52991(2) 0.47514(2) 0.589220(16) 0.01764(7) Uani 1 1 d . . .
K1 K 0.56366(14) 0.54453(13) 0.78883(9) 0.0258(3) Uani 1 1 d . . .
N1 N 0.6080(5) 0.5552(4) 0.5135(3) 0.0191(11) Uani 1 1 d . . .
Si1 Si 0.54676(16) 0.73465(15) 0.67683(11) 0.0189(4) Uani 1 1 d . . .
O1 O 0.5445(4) 0.6204(4) 0.6536(3) 0.0243(10) Uani 1 1 d . . .
O2 O 0.5459(4) 0.7338(4) 0.7663(3) 0.0240(10) Uani 1 1 d . . .
O3 O 0.6581(4) 0.8434(4) 0.6688(3) 0.0268(11) Uani 1 1 d . . .
O4 O 0.4302(4) 0.7458(4) 0.6281(3) 0.0246(10) Uani 1 1 d . . .
C1 C 0.5248(7) 0.8025(6) 0.8138(5) 0.0291(16) Uani 1 1 d . . .
C2 C 0.5820(9) 0.9219(7) 0.8010(6) 0.044(2) Uani 1 1 d . . .
H2A H 0.6655 0.9481 0.8131 0.065 Uiso 1 1 calc R . .
H2B H 0.5683 0.9669 0.8337 0.065 Uiso 1 1 calc R . .
H2C H 0.5482 0.9260 0.7480 0.065 Uiso 1 1 calc R . .
C3 C 0.5791(10) 0.7929(8) 0.8957(5) 0.045(2) Uani 1 1 d . . .
H3A H 0.5474 0.7164 0.9015 0.068 Uiso 1 1 calc R . .
H3B H 0.5614 0.8321 0.9298 0.068 Uiso 1 1 calc R . .
H3C H 0.6633 0.8241 0.9079 0.068 Uiso 1 1 calc R . .
C4 C 0.3914(8) 0.7580(8) 0.7934(6) 0.046(2) Uani 1 1 d . . .
H4A H 0.3577 0.7593 0.7398 0.069 Uiso 1 1 calc R . .
H4B H 0.3755 0.8032 0.8243 0.069 Uiso 1 1 calc R . .
H4C H 0.3570 0.6834 0.8032 0.069 Uiso 1 1 calc R . .
C5 C 0.7815(6) 0.8731(6) 0.6868(5) 0.0260(15) Uani 1 1 d . . .
C6 C 0.7981(8) 0.8331(8) 0.6163(6) 0.045(2) Uani 1 1 d . . .
H6A H 0.7545 0.7539 0.6044 0.068 Uiso 1 1 calc R . .
H6B H 0.8806 0.8555 0.6260 0.068 Uiso 1 1 calc R . .
H6C H 0.7698 0.8643 0.5734 0.068 Uiso 1 1 calc R . .
C7 C 0.8239(8) 0.8245(8) 0.7547(6) 0.041(2) Uani 1 1 d . . .
H7A H 0.8091 0.8480 0.7983 0.061 Uiso 1 1 calc R . .
H7B H 0.9073 0.8492 0.7669 0.061 Uiso 1 1 calc R . .
H7C H 0.7825 0.7453 0.7423 0.061 Uiso 1 1 calc R . .
C8 C 0.8448(8) 0.9992(7) 0.7040(6) 0.042(2) Uani 1 1 d . . .
H8A H 0.8128 1.0278 0.6609 0.062 Uiso 1 1 calc R . .
H8B H 0.9278 1.0255 0.7130 0.062 Uiso 1 1 calc R . .
H8C H 0.8337 1.0236 0.7490 0.062 Uiso 1 1 calc R . .
C9 C 0.3975(7) 0.7672(6) 0.5511(5) 0.0270(15) Uani 1 1 d . . .
C10 C 0.4325(10) 0.7091(9) 0.4985(6) 0.046(2) Uani 1 1 d . . .
H10A H 0.5168 0.7374 0.5164 0.069 Uiso 1 1 calc R . .
H10B H 0.4072 0.7223 0.4468 0.069 Uiso 1 1 calc R . .
H10C H 0.3954 0.6311 0.4994 0.069 Uiso 1 1 calc R . .
C11 C 0.2646(8) 0.7235(9) 0.5248(6) 0.047(2) Uani 1 1 d . . .
H11A H 0.2272 0.6452 0.5245 0.070 Uiso 1 1 calc R . .
H11B H 0.2382 0.7384 0.4737 0.070 Uiso 1 1 calc R . .
H11C H 0.2442 0.7591 0.5594 0.070 Uiso 1 1 calc R . .
C12 C 0.4574(10) 0.8914(7) 0.5512(7) 0.052(3) Uani 1 1 d . . .
H12A H 0.4325 0.9270 0.5827 0.078 Uiso 1 1 calc R . .
H12B H 0.4357 0.9058 0.4994 0.078 Uiso 1 1 calc R . .
H12C H 0.5416 0.9198 0.5715 0.078 Uiso 1 1 calc R . .
Si2 Si 0.79369(17) 0.50555(16) 0.76032(12) 0.0225(4) Uani 1 1 d . . .
O21 O 0.6767(4) 0.4779(4) 0.6905(3) 0.0240(10) Uani 1 1 d . . .
O22 O 0.7761(5) 0.5542(5) 0.8359(3) 0.0342(13) Uani 1 1 d . . .
O23 O 0.9143(4) 0.6026(4) 0.7523(3) 0.0274(11) Uani 1 1 d . . .
O24 O 0.8206(5) 0.4010(4) 0.7780(4) 0.0347(13) Uani 1 1 d . . .
C21 C 0.8521(8) 0.5988(8) 0.9151(5) 0.043(2) Uani 1 1 d . . .
C22 C 0.8167(13) 0.6794(12) 0.9438(8) 0.077(4) Uani 1 1 d . . .
H22A H 0.8219 0.7336 0.9103 0.115 Uiso 1 1 calc R . .
H22B H 0.8687 0.7156 0.9951 0.115 Uiso 1 1 calc R . .
H22C H 0.7369 0.6402 0.9442 0.115 Uiso 1 1 calc R . .
C23 C 0.9802(11) 0.6620(18) 0.9216(8) 0.123(8) Uani 1 1 d . . .
H23A H 1.0064 0.6121 0.9064 0.184 Uiso 1 1 calc R . .
H23B H 1.0265 0.6974 0.9739 0.184 Uiso 1 1 calc R . .
H23C H 0.9895 0.7170 0.8885 0.184 Uiso 1 1 calc R . .
C24 C 0.8312(19) 0.5096(12) 0.9612(7) 0.114(7) Uani 1 1 d . . .
H24A H 0.7478 0.4669 0.9517 0.170 Uiso 1 1 calc R . .
H24B H 0.8704 0.5406 1.0149 0.170 Uiso 1 1 calc R . .
H24C H 0.8617 0.4627 0.9472 0.170 Uiso 1 1 calc R . .
C25 C 0.9895(7) 0.5995(7) 0.7108(5) 0.0345(18) Uani 1 1 d . . .
C26 C 0.9159(8) 0.5243(8) 0.6335(6) 0.042(2) Uani 1 1 d . . .
H26A H 0.8767 0.4493 0.6416 0.063 Uiso 1 1 calc R . .
H26B H 0.9664 0.5295 0.6040 0.063 Uiso 1 1 calc R . .
H26C H 0.8580 0.5464 0.6061 0.063 Uiso 1 1 calc R . .
C27 C 1.0566(9) 0.7189(8) 0.6992(7) 0.049(3) Uani 1 1 d . . .
H27A H 1.0015 0.7421 0.6688 0.074 Uiso 1 1 calc R . .
H27B H 1.1111 0.7235 0.6730 0.074 Uiso 1 1 calc R . .
H27C H 1.0995 0.7662 0.7484 0.074 Uiso 1 1 calc R . .
C28 C 1.0745(8) 0.5611(9) 0.7596(6) 0.050(2) Uani 1 1 d . . .
H28A H 1.1190 0.6096 0.8083 0.074 Uiso 1 1 calc R . .
H28B H 1.1277 0.5621 0.7334 0.074 Uiso 1 1 calc R . .
H28C H 1.0307 0.4872 0.7681 0.074 Uiso 1 1 calc R . .
C29 C 0.7498(7) 0.2859(6) 0.7773(5) 0.0333(18) Uani 1 1 d . . .
C30 C 0.7163(12) 0.2230(9) 0.6986(7) 0.064(3) Uani 1 1 d . . .
H30A H 0.6665 0.2448 0.6609 0.097 Uiso 1 1 calc R . .
H30B H 0.6745 0.1451 0.6989 0.097 Uiso 1 1 calc R . .
H30C H 0.7865 0.2390 0.6861 0.097 Uiso 1 1 calc R . .
C31 C 0.6392(9) 0.2685(8) 0.7963(8) 0.059(3) Uani 1 1 d . . .
H31A H 0.6618 0.3170 0.8429 0.089 Uiso 1 1 calc R . .
H31B H 0.5979 0.1932 0.8031 0.089 Uiso 1 1 calc R . .
H31C H 0.5883 0.2845 0.7548 0.089 Uiso 1 1 calc R . .
C32 C 0.8263(10) 0.2510(8) 0.8376(7) 0.059(3) Uani 1 1 d . . .
H32A H 0.8997 0.2716 0.8282 0.088 Uiso 1 1 calc R . .
H32B H 0.7861 0.1724 0.8351 0.088 Uiso 1 1 calc R . .
H32C H 0.8418 0.2870 0.8878 0.088 Uiso 1 1 calc R . .
Si3 Si 0.32407(16) 0.29359(15) 0.69354(12) 0.0208(4) Uani 1 1 d . . .
O41 O 0.4184(4) 0.3701(4) 0.6551(3) 0.0229(10) Uani 1 1 d . . .
O42 O 0.3677(5) 0.3642(4) 0.7796(3) 0.0309(12) Uani 1 1 d . . .
O43 O 0.3255(5) 0.1771(4) 0.7095(3) 0.0291(11) Uani 1 1 d . . .
O44 O 0.1882(4) 0.2625(4) 0.6470(3) 0.0287(12) Uani 1 1 d . . .
C41 C 0.3286(9) 0.3369(8) 0.8457(5) 0.045(2) Uani 1 1 d . . .
C42 C 0.1980(12) 0.2633(16) 0.8223(8) 0.107(7) Uani 1 1 d . . .
H42A H 0.1569 0.2988 0.7910 0.161 Uiso 1 1 calc R . .
H42B H 0.1748 0.2494 0.8675 0.161 Uiso 1 1 calc R . .
H42C H 0.1786 0.1946 0.7933 0.161 Uiso 1 1 calc R . .
C43 C 0.3943(18) 0.2806(18) 0.8895(9) 0.122(8) Uani 1 1 d . . .
H43A H 0.4267 0.2561 0.8571 0.183 Uiso 1 1 calc R . .
H43B H 0.3414 0.2181 0.9061 0.183 Uiso 1 1 calc R . .
H43C H 0.4572 0.3312 0.9337 0.183 Uiso 1 1 calc R . .
C44 C 0.364(2) 0.4432(13) 0.8929(10) 0.127(9) Uani 1 1 d . . .
H44A H 0.4491 0.4844 0.9117 0.191 Uiso 1 1 calc R . .
H44B H 0.3352 0.4289 0.9357 0.191 Uiso 1 1 calc R . .
H44C H 0.3321 0.4852 0.8618 0.191 Uiso 1 1 calc R . .
C45 C 0.2721(7) 0.0723(6) 0.6605(6) 0.0353(19) Uani 1 1 d . . .
C46 C 0.2934(16) 0.0897(10) 0.5848(7) 0.084(5) Uani 1 1 d . . .
H46A H 0.2539 0.1298 0.5584 0.126 Uiso 1 1 calc R . .
H46B H 0.2632 0.0193 0.5537 0.126 Uiso 1 1 calc R . .
H46C H 0.3768 0.1311 0.5937 0.126 Uiso 1 1 calc R . .
C47 C 0.1408(9) 0.0134(8) 0.6516(9) 0.076(4) Uani 1 1 d . . .
H47A H 0.1319 0.0055 0.7016 0.114 Uiso 1 1 calc R . .
H47B H 0.1045 -0.0584 0.6209 0.114 Uiso 1 1 calc R . .
H47C H 0.1035 0.0559 0.6268 0.114 Uiso 1 1 calc R . .
C48 C 0.3306(10) 0.0063(8) 0.7024(7) 0.052(3) Uani 1 1 d . . .
H48A H 0.4131 0.0422 0.7077 0.078 Uiso 1 1 calc R . .
H48B H 0.2937 -0.0668 0.6736 0.078 Uiso 1 1 calc R . .
H48C H 0.3221 0.0017 0.7526 0.078 Uiso 1 1 calc R . .
C49 C 0.1299(7) 0.3201(7) 0.6029(5) 0.0339(18) Uani 1 1 d . . .
C50 C 0.0142(8) 0.2823(10) 0.6192(7) 0.057(3) Uani 1 1 d . . .
H50A H -0.0323 0.2037 0.6036 0.085 Uiso 1 1 calc R . .
H50B H -0.0287 0.3185 0.5910 0.085 Uiso 1 1 calc R . .
H50C H 0.0304 0.3007 0.6734 0.085 Uiso 1 1 calc R . .
C51 C 0.1075(10) 0.2855(11) 0.5191(6) 0.061(3) Uani 1 1 d . . .
H51A H 0.1815 0.3064 0.5106 0.092 Uiso 1 1 calc R . .
H51B H 0.0668 0.3214 0.4879 0.092 Uiso 1 1 calc R . .
H51C H 0.0599 0.2068 0.5054 0.092 Uiso 1 1 calc R . .
C52 C 0.2050(8) 0.4453(8) 0.6268(7) 0.055(3) Uani 1 1 d . . .
H52A H 0.2188 0.4652 0.6804 0.083 Uiso 1 1 calc R . .
H52B H 0.1640 0.4817 0.5966 0.083 Uiso 1 1 calc R . .
H52C H 0.2792 0.4676 0.6183 0.083 Uiso 1 1 calc R . .
C61 C 0.4324(16) 0.9215(8) -0.0080(8) 0.115(12) Uani 0.50 1 d PRU A -1
C62 C 0.5291(16) 0.9421(8) 0.0569(8) 0.123(14) Uani 0.50 1 d PRU A -1
H62 H 0.5230 0.8914 0.0908 0.147 Uiso 0.50 1 calc PR B -1
C63 C 0.6345(16) 1.0385(8) 0.0709(9) 0.150(16) Uani 0.50 1 d PRU A -1
H63 H 0.6990 1.0523 0.1141 0.180 Uiso 0.50 1 calc PR C -1
C64 C 0.6433(16) 1.1142(8) 0.0200(8) 0.159(18) Uani 0.50 1 d PRU A -1
H64 H 0.7138 1.1787 0.0293 0.190 Uiso 0.50 1 calc PR D -1
C65 C 0.5466(16) 1.0936(8) -0.0448(8) 0.134(14) Uani 0.50 1 d PRU A -1
H65 H 0.5527 1.1444 -0.0787 0.161 Uiso 0.50 1 calc PR E -1
C66 C 0.4412(16) 0.9973(8) -0.0588(8) 0.109(12) Uani 0.50 1 d PRU A -1
H66 H 0.3766 0.9834 -0.1021 0.131 Uiso 0.50 1 calc PR F -1
C67 C 0.328(5) 0.835(4) -0.012(3) 0.146(19) Uani 0.50 1 d PU A -1
H67A H 0.2704 0.8235 -0.0610 0.219 Uiso 0.50 1 calc PR A -1
H67B H 0.3019 0.8516 0.0283 0.219 Uiso 0.50 1 calc PR A -1
H67C H 0.3381 0.7702 -0.0049 0.219 Uiso 0.50 1 calc PR A -1
C71 C 0.0731(19) 0.0015(14) 0.9638(12) 0.112(7) Uani 1 1 d D . .
H71 H 0.1259 0.0029 0.9395 0.135 Uiso 0.50 1 calc PR G 2
C72 C -0.007(2) 0.0382(18) 0.9299(13) 0.143(13) Uani 1 1 d D H .
H72 H -0.0123 0.0628 0.8827 0.172 Uiso 1 1 calc R . .
C73 C -0.078(2) 0.0364(16) 0.9687(13) 0.146(13) Uani 1 1 d . . .
H73 H -0.1326 0.0623 0.9485 0.175 Uiso 1 1 calc R H .
C74 C 0.143(3) 0.002(2) 0.921(2) 0.115(14) Uani 0.50 1 d PD H 1
H74A H 0.1988 -0.0211 0.9490 0.173 Uiso 0.50 1 calc PR H 1
H74B H 0.1837 0.0761 0.9111 0.173 Uiso 0.50 1 calc PR H 1
H74C H 0.0937 -0.0468 0.8730 0.173 Uiso 0.50 1 calc PR H 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0117 -0.0025 0.0029 -0.9994 -0.0392 -0.0116 0.0012
0 0 1 0.0807 0.0025 -0.0029 0.9994 0.0392 0.0116 -0.0012
-1 0 0 0.1953 -1.0019 0.0019 0.0023 -0.0065 -0.0467 0.0414
1 0 0 0.1963 1.0019 -0.0019 -0.0023 0.0065 0.0467 -0.0414
0 1 0 0.1692 0.0014 0.9990 0.0032 -0.0056 0.0548 0.0200
0 -1 0 0.2222 -0.0014 -0.9990 -0.0032 0.0056 -0.0548 -0.0200
-1 1 0 0.3114 -1.0005 1.0009 0.0055 -0.0121 0.0081 0.0614
1 -1 1 0.2215 1.0030 -1.0038 0.9939 0.0513 0.0035 -0.0625
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
N1 U1 N1 73.9(2) . 2_666
N1 U1 O1 96.9(2) . .
N1 U1 O1 102.3(2) 2_666 .
N1 U1 O41 170.4(2) . .
N1 U1 O41 97.19(19) 2_666 .
O1 U1 O41 88.32(18) . .
N1 U1 O21 106.1(2) . .
N1 U1 O21 169.1(2) 2_666 .
O1 U1 O21 88.50(19) . .
O41 U1 O21 82.02(18) . .
N1 U1 U1 37.76(16) . 2_666
N1 U1 U1 36.11(13) 2_666 2_666
O1 U1 U1 102.08(13) . 2_666
O41 U1 U1 133.21(13) . 2_666
O21 U1 U1 142.76(12) . 2_666
N1 U1 K1 135.25(17) . .
N1 U1 K1 131.65(15) 2_666 .
O1 U1 K1 47.76(13) . .
O41 U1 K1 53.56(13) . .
O21 U1 K1 56.00(13) . .
U1 U1 K1 149.24(3) 2_666 .
O42 K1 O22 123.14(19) . .
O42 K1 O1 110.74(17) . .
O22 K1 O1 105.59(17) . .
O42 K1 O2 117.30(18) . .
O22 K1 O2 119.07(18) . .
O1 K1 O2 56.36(15) . .
O42 K1 O41 54.54(15) . .
O22 K1 O41 107.55(17) . .
O1 K1 O41 66.50(15) . .
O2 K1 O41 112.60(16) . .
O42 K1 O21 105.70(16) . .
O22 K1 O21 53.68(16) . .
O1 K1 O21 65.86(15) . .
O2 K1 O21 116.30(15) . .
O41 K1 O21 59.54(14) . .
O42 K1 Si1 119.15(14) . .
O22 K1 Si1 113.47(14) . .
O1 K1 Si1 27.62(11) . .
O2 K1 Si1 28.84(11) . .
O41 K1 Si1 90.02(11) . .
O21 K1 Si1 89.79(11) . .
O42 K1 Si3 27.23(12) . .
O22 K1 Si3 117.89(15) . .
O1 K1 Si3 88.97(12) . .
O2 K1 Si3 118.96(13) . .
O41 K1 Si3 27.32(10) . .
O21 K1 Si3 82.06(11) . .
Si1 K1 Si3 106.48(6) . .
O42 K1 Si2 116.72(14) . .
O22 K1 Si2 26.78(13) . .
O1 K1 Si2 85.94(12) . .
O2 K1 Si2 121.97(12) . .
O41 K1 Si2 83.19(11) . .
O21 K1 Si2 26.92(10) . .
Si1 K1 Si2 103.34(6) . .
Si3 K1 Si2 100.26(6) . .
O42 K1 U1 92.16(13) . .
O22 K1 U1 91.46(13) . .
O1 K1 U1 37.18(11) . .
O2 K1 U1 93.38(11) . .
O41 K1 U1 37.86(9) . .
O21 K1 U1 38.51(10) . .
Si1 K1 U1 64.79(4) . .
Si3 K1 U1 65.08(4) . .
Si2 K1 U1 65.06(4) . .
U1 N1 U1 106.1(2) . 2_666
O1 Si1 O3 114.6(3) . .
O1 Si1 O4 114.7(3) . .
O3 Si1 O4 105.3(3) . .
O1 Si1 O2 104.1(3) . .
O3 Si1 O2 112.0(3) . .
O4 Si1 O2 105.9(3) . .
O1 Si1 K1 51.5(2) . .
O3 Si1 K1 125.8(2) . .
O4 Si1 K1 128.54(19) . .
O2 Si1 K1 52.84(18) . .
Si1 O1 U1 163.9(3) . .
Si1 O1 K1 100.9(3) . .
U1 O1 K1 95.06(17) . .
C1 O2 Si1 130.7(5) . .
C1 O2 K1 130.4(4) . .
Si1 O2 K1 98.3(2) . .
C5 O3 Si1 132.6(5) . .
C9 O4 Si1 129.4(5) . .
O2 C1 C3 106.0(7) . .
O2 C1 C2 110.4(6) . .
C3 C1 C2 110.6(8) . .
O2 C1 C4 108.3(6) . .
C3 C1 C4 110.9(8) . .
C2 C1 C4 110.6(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C5 C7 111.7(6) . .
O3 C5 C6 108.0(7) . .
C7 C5 C6 110.7(8) . .
O3 C5 C8 104.7(6) . .
C7 C5 C8 111.3(7) . .
C6 C5 C8 110.3(7) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 C11 106.1(6) . .
O4 C9 C12 109.5(7) . .
C11 C9 C12 109.7(7) . .
O4 C9 C10 110.8(6) . .
C11 C9 C10 110.7(8) . .
C12 C9 C10 110.0(8) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O21 Si2 O23 115.1(3) . .
O21 Si2 O24 115.0(3) . .
O23 Si2 O24 105.6(3) . .
O21 Si2 O22 105.3(3) . .
O23 Si2 O22 105.4(3) . .
O24 Si2 O22 110.1(3) . .
O21 Si2 K1 59.0(2) . .
O23 Si2 K1 125.1(2) . .
O24 Si2 K1 127.0(2) . .
O22 Si2 K1 46.4(2) . .
Si2 O21 U1 168.3(3) . .
Si2 O21 K1 94.1(2) . .
U1 O21 K1 85.49(15) . .
C21 O22 Si2 132.8(6) . .
C21 O22 K1 120.4(5) . .
Si2 O22 K1 106.9(3) . .
C25 O23 Si2 130.8(5) . .
C29 O24 Si2 135.0(5) . .
O22 C21 C24 109.6(9) . .
O22 C21 C23 112.1(9) . .
C24 C21 C23 112.1(14) . .
O22 C21 C22 106.2(8) . .
C24 C21 C22 109.0(12) . .
C23 C21 C22 107.6(12) . .
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 . .
O23 C25 C26 110.4(6) . .
O23 C25 C28 108.9(7) . .
C26 C25 C28 111.4(8) . .
O23 C25 C27 105.0(7) . .
C26 C25 C27 110.4(8) . .
C28 C25 C27 110.7(8) . .
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 . .
O24 C29 C32 106.3(7) . .
O24 C29 C30 108.8(8) . .
C32 C29 C30 110.2(9) . .
O24 C29 C31 109.8(7) . .
C32 C29 C31 111.0(9) . .
C30 C29 C31 110.6(9) . .
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 . .
O41 Si3 O44 115.3(3) . .
O41 Si3 O43 115.0(3) . .
O44 Si3 O43 106.0(3) . .
O41 Si3 O42 104.2(3) . .
O44 Si3 O42 111.0(3) . .
O43 Si3 O42 104.8(3) . .
O41 Si3 K1 56.83(19) . .
O44 Si3 K1 130.9(2) . .
O43 Si3 K1 121.3(2) . .
O42 Si3 K1 47.45(19) . .
Si3 O41 U1 172.6(3) . .
Si3 O41 K1 95.9(2) . .
U1 O41 K1 88.58(15) . .
C41 O42 Si3 132.2(5) . .
C41 O42 K1 121.8(5) . .
Si3 O42 K1 105.3(2) . .
C45 O43 Si3 131.9(5) . .
C49 O44 Si3 134.7(5) . .
O42 C41 C43 106.4(9) . .
O42 C41 C44 106.6(8) . .
C43 C41 C44 109.4(14) . .
O42 C41 C42 111.8(8) . .
C43 C41 C42 110.5(13) . .
C44 C41 C42 111.9(13) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O43 C45 C46 109.7(7) . .
O43 C45 C48 106.3(7) . .
C46 C45 C48 110.7(9) . .
O43 C45 C47 108.5(8) . .
C46 C45 C47 112.7(11) . .
C48 C45 C47 108.8(8) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O44 C49 C51 107.4(8) . .
O44 C49 C50 105.9(7) . .
C51 C49 C50 110.8(8) . .
O44 C49 C52 111.2(7) . .
C51 C49 C52 111.0(8) . .
C50 C49 C52 110.4(8) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C67 C61 C66 122(2) . .
C67 C61 C62 117(2) . .
C66 C61 C62 120.2 . .
C63 C62 C61 119.9 . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C64 119.9 . .
C62 C63 H63 120.1 . .
C64 C63 H63 120.1 . .
C63 C64 C65 120.17(5) . .
C63 C64 H64 119.9 . .
C65 C64 H64 119.9 . .
C66 C65 C64 119.9 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 119.9 . .
C65 C66 H66 120.1 . .
C61 C66 H66 120.1 . .
C73 C71 C74 124(3) 2_557 .
C73 C71 C72 122(2) 2_557 .
C74 C71 C72 114(2) . .
C73 C71 H71 119.1 2_557 .
C74 C71 H71 5.8 . .
C72 C71 H71 119.1 . .
C73 C72 C71 116(3) . .
C73 C72 H72 122.1 . .
C71 C72 H72 122.1 . .
C72 C73 C71 122(3) . 2_557
C72 C73 H73 118.9 . .
C71 C73 H73 118.8 2_557 .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N1 2.022(5) .
U1 N1 2.101(6) 2_666
U1 O1 2.197(5) .
U1 O41 2.223(5) .
U1 O21 2.262(5) .
U1 U1 3.2960(6) 2_666
U1 K1 3.6213(17) .
K1 O42 2.645(5) .
K1 O22 2.650(6) .
K1 O1 2.691(5) .
K1 O2 2.719(5) .
K1 O41 2.914(5) .
K1 O21 3.012(5) .
K1 Si1 3.376(2) .
K1 Si3 3.463(2) .
K1 Si2 3.504(3) .
N1 U1 2.101(6) 2_666
Si1 O1 1.594(5) .
Si1 O3 1.621(5) .
Si1 O4 1.625(5) .
Si1 O2 1.646(5) .
O2 C1 1.439(9) .
O3 C5 1.440(8) .
O4 C9 1.429(9) .
C1 C3 1.503(12) .
C1 C2 1.522(12) .
C1 C4 1.526(12) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C7 1.503(12) .
C5 C6 1.508(11) .
C5 C8 1.527(10) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C11 1.514(11) .
C9 C12 1.524(11) .
C9 C10 1.529(12) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
Si2 O21 1.590(5) .
Si2 O23 1.623(5) .
Si2 O24 1.630(6) .
Si2 O22 1.650(6) .
O22 C21 1.447(10) .
O23 C25 1.437(9) .
O24 C29 1.432(9) .
C21 C24 1.464(16) .
C21 C23 1.503(16) .
C21 C22 1.514(16) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.517(13) .
C25 C28 1.519(13) .
C25 C27 1.530(11) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C32 1.509(12) .
C29 C30 1.510(14) .
C29 C31 1.531(13) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
Si3 O41 1.598(5) .
Si3 O44 1.615(5) .
Si3 O43 1.627(5) .
Si3 O42 1.643(6) .
O42 C41 1.447(10) .
O43 C45 1.436(10) .
O44 C49 1.437(9) .
C41 C43 1.482(18) .
C41 C44 1.484(17) .
C41 C42 1.498(16) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.499(15) .
C45 C48 1.516(12) .
C45 C47 1.526(13) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C51 1.507(14) .
C49 C50 1.518(11) .
C49 C52 1.529(12) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C61 C67 1.35(5) .
C61 C66 1.3923 .
C61 C62 1.3935(11) .
C62 C63 1.3891 .
C62 H62 0.9300 .
C63 C64 1.3928 .
C63 H63 0.9301 .
C64 C65 1.3932 .
C64 H64 0.9300 .
C65 C66 1.3892 .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C71 C73 1.35(3) 2_557
C71 C74 1.372(18) .
C71 C72 1.37(3) .
C71 H71 0.9300 .
C72 C73 1.32(4) .
C72 H72 0.9300 .
C73 C71 1.35(3) 2_557
C73 H73 0.9300 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
