#------------------------------------------------------------------------------
#$Date: 2019-12-25 01:42:10 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133863.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_4133863
loop_
_publ_author_name
'Tsoureas, Nikolaos'
'Maron, Laurent'
'Kilpatrick, Alexander F. R.'
'Layfield, Richard A.'
'Cloke, F Geoffrey N'
_publ_section_title
;
 Ethene Activation and Catalytic Hydrogenation by a Low-Valent Uranium
 Pentalene Complex.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11929
_journal_year                    2019
_chemical_formula_moiety         'C74 H126 Si4 U2'
_chemical_formula_sum            'C74 H126 Si4 U2'
_chemical_formula_weight         1604.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.4100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3554(2)
_cell_length_b                   21.7474(3)
_cell_length_c                   26.1966(3)
_cell_measurement_reflns_used    14898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4120
_cell_measurement_theta_min      3.7650
_cell_volume                     7987.30(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'DIRDIF2008 (P. Beurskens 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1033
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         3.751
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.150
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
A highly disordered molecule of toluene could not be modelled and was treated with PLATON SQUEEZE 
Spek, A. L. (2015). Acta Cryst. C71, 9-18
;
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+2.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6563
_reflns_number_total             7572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11929_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133863
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.793
_oxdiff_exptl_absorpt_empirical_full_min 0.756
_oxdiff_exptl_absorpt_empirical_full_max 1.389
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.9852(3) 0.03680(17) 0.27569(14) 0.0275(7) Uani 1 1 d . .
C2 C 1.2658(3) -0.03359(17) 0.24459(14) 0.0291(7) Uani 1 1 d . .
C3 C 1.2192(2) -0.07255(17) 0.27623(13) 0.0268(7) Uani 1 1 d . .
C4 C 1.1230(3) -0.09105(17) 0.27494(14) 0.0281(7) Uani 1 1 d . .
H4 H 1.074705 -0.098687 0.244597 0.034 Uiso 1 1 calc R U
C5 C 1.1135(3) -0.09575(17) 0.32692(14) 0.0291(7) Uani 1 1 d . .
H5 H 1.056139 -0.107626 0.336786 0.035 Uiso 1 1 calc R U
C6 C 1.2002(3) -0.08061(19) 0.36374(14) 0.0312(7) Uani 1 1 d . .
C7 C 1.2669(3) -0.06625(18) 0.33087(14) 0.0302(8) Uani 1 1 d . .
C8 C 1.3432(3) -0.0243(2) 0.33272(16) 0.0361(8) Uani 1 1 d . .
H8 H 1.386800 -0.010872 0.363280 0.043 Uiso 1 1 calc R U
C9 C 1.3427(3) -0.0064(2) 0.28123(15) 0.0335(8) Uani 1 1 d . .
H9 H 1.388208 0.020672 0.271856 0.040 Uiso 1 1 calc R U
C10 C 1.4237(4) -0.0828(3) 0.4647(2) 0.0698(17) Uani 1 1 d . .
H10A H 1.413445 -0.056802 0.433424 0.105 Uiso 1 1 calc R U
H10B H 1.467664 -0.062119 0.493386 0.105 Uiso 1 1 calc R U
H10C H 1.451090 -0.122206 0.457301 0.105 Uiso 1 1 calc R U
C11 C 1.3303(3) -0.0938(3) 0.48004(18) 0.0498(11) Uani 1 1 d . .
H11 H 1.310078 -0.052878 0.491378 0.060 Uiso 1 1 calc R U
C12 C 1.3480(4) -0.1343(3) 0.52879(18) 0.0589(13) Uani 1 1 d . .
H12A H 1.287424 -0.141841 0.539276 0.088 Uiso 1 1 calc R U
H12B H 1.375618 -0.173512 0.521152 0.088 Uiso 1 1 calc R U
H12C H 1.392192 -0.113426 0.557238 0.088 Uiso 1 1 calc R U
C13 C 1.1058(4) -0.0580(2) 0.4831(2) 0.0581(13) Uani 1 1 d . .
H13A H 1.114633 -0.024213 0.459847 0.087 Uiso 1 1 calc R U
H13B H 1.042888 -0.054536 0.491696 0.087 Uiso 1 1 calc R U
H13C H 1.155383 -0.056044 0.515223 0.087 Uiso 1 1 calc R U
C14 C 1.1128(3) -0.11913(19) 0.45578(14) 0.0334(8) Uani 1 1 d . .
H14 H 1.057313 -0.120876 0.425303 0.040 Uiso 1 1 calc R U
C15 C 1.0989(4) -0.1710(3) 0.4926(2) 0.0628(15) Uani 1 1 d . .
H15A H 1.103189 -0.210667 0.475515 0.094 Uiso 1 1 calc R U
H15B H 1.148471 -0.168560 0.524697 0.094 Uiso 1 1 calc R U
H15C H 1.035976 -0.167052 0.501170 0.094 Uiso 1 1 calc R U
C16 C 1.3369(6) -0.2149(3) 0.3899(3) 0.094(3) Uani 1 1 d . .
H16A H 1.391324 -0.196697 0.414357 0.142 Uiso 1 1 calc R U
H16B H 1.348391 -0.258908 0.386132 0.142 Uiso 1 1 calc R U
H16C H 1.329139 -0.194715 0.355832 0.142 Uiso 1 1 calc R U
C17 C 1.2448(4) -0.2059(2) 0.41137(18) 0.0528(12) Uani 1 1 d . .
H17 H 1.253944 -0.229710 0.444746 0.063 Uiso 1 1 calc R U
C18 C 1.1598(6) -0.2335(2) 0.3746(2) 0.079(2) Uani 1 1 d . .
H18A H 1.102627 -0.227368 0.388745 0.118 Uiso 1 1 calc R U
H18B H 1.151173 -0.213393 0.340404 0.118 Uiso 1 1 calc R U
H18C H 1.170425 -0.277586 0.370704 0.118 Uiso 1 1 calc R U
C19 C 1.3617(4) 0.0745(3) 0.1676(2) 0.0596(13) Uani 1 1 d . .
H19A H 1.419302 0.049872 0.168852 0.089 Uiso 1 1 calc R U
H19B H 1.364655 0.111714 0.146898 0.089 Uiso 1 1 calc R U
H19C H 1.357413 0.086075 0.203175 0.089 Uiso 1 1 calc R U
C20 C 1.2742(3) 0.0370(2) 0.14251(16) 0.0397(9) Uani 1 1 d . .
H20 H 1.278760 0.029357 0.105485 0.048 Uiso 1 1 calc R U
C21 C 1.1840(4) 0.0753(3) 0.1404(2) 0.0568(13) Uani 1 1 d . .
H21A H 1.127827 0.051007 0.124295 0.085 Uiso 1 1 calc R U
H21B H 1.179528 0.086841 0.176005 0.085 Uiso 1 1 calc R U
H21C H 1.186770 0.112480 0.119728 0.085 Uiso 1 1 calc R U
C22 C 1.4089(4) -0.0859(3) 0.1185(2) 0.0734(18) Uani 1 1 d . .
H22A H 1.402459 -0.045186 0.102106 0.110 Uiso 1 1 calc R U
H22B H 1.474738 -0.100361 0.122346 0.110 Uiso 1 1 calc R U
H22C H 1.365402 -0.114775 0.096634 0.110 Uiso 1 1 calc R U
C23 C 1.3845(3) -0.0818(2) 0.17210(18) 0.0453(10) Uani 1 1 d . .
H23 H 1.435649 -0.055737 0.193632 0.054 Uiso 1 1 calc R U
C24 C 1.3941(4) -0.1454(3) 0.1990(3) 0.0762(18) Uani 1 1 d . .
H24A H 1.378089 -0.141778 0.233447 0.114 Uiso 1 1 calc R U
H24B H 1.350482 -0.174533 0.177525 0.114 Uiso 1 1 calc R U
H24C H 1.459818 -0.160120 0.203236 0.114 Uiso 1 1 calc R U
C25 C 1.1593(3) -0.0839(2) 0.13654(14) 0.0330(8) Uani 1 1 d . .
H25 H 1.102216 -0.061644 0.143422 0.040 Uiso 1 1 calc R U
C26 C 1.1509(3) -0.1507(2) 0.15360(17) 0.0449(10) Uani 1 1 d . .
H26A H 1.155707 -0.152173 0.191464 0.067 Uiso 1 1 calc R U
H26B H 1.089252 -0.167528 0.135633 0.067 Uiso 1 1 calc R U
H26C H 1.202499 -0.175109 0.144608 0.067 Uiso 1 1 calc R U
C27 C 1.1517(3) -0.0819(3) 0.07707(16) 0.0552(13) Uani 1 1 d . .
H27A H 1.156991 -0.039286 0.065952 0.083 Uiso 1 1 calc R U
H27B H 1.203269 -0.106442 0.068176 0.083 Uiso 1 1 calc R U
H27C H 1.090022 -0.098862 0.059201 0.083 Uiso 1 1 calc R U
C28 C 1.2118(4) 0.1922(2) 0.26816(18) 0.0532(12) Uani 1 1 d . .
H28A H 1.275638 0.187905 0.260803 0.080 Uiso 1 1 calc R U
H28B H 1.163935 0.178678 0.237677 0.080 Uiso 1 1 calc R U
H28C H 1.200483 0.235308 0.275733 0.080 Uiso 1 1 calc R U
C29 C 1.2049(3) 0.1532(2) 0.31451(16) 0.0376(9) Uani 1 1 d . .
C30 C 1.1250(3) 0.14647(18) 0.33768(15) 0.0325(8) Uani 1 1 d . .
C31 C 1.1522(3) 0.11156(19) 0.38362(16) 0.0359(8) Uani 1 1 d . .
C32 C 1.2502(3) 0.0969(2) 0.39069(17) 0.0405(9) Uani 1 1 d . .
C33 C 1.2833(3) 0.1233(2) 0.34850(18) 0.0427(10) Uani 1 1 d . .
C34 C 1.3862(3) 0.1289(3) 0.3440(3) 0.0703(17) Uani 1 1 d . .
H34A H 1.389081 0.148909 0.310831 0.106 Uiso 1 1 calc R U
H34B H 1.421524 0.153491 0.373098 0.106 Uiso 1 1 calc R U
H34C H 1.414668 0.087801 0.345004 0.106 Uiso 1 1 calc R U
C35 C 1.3100(4) 0.0695(3) 0.4403(2) 0.0607(14) Uani 1 1 d . .
H35A H 1.268068 0.054692 0.462603 0.091 Uiso 1 1 calc R U
H35B H 1.347566 0.035129 0.431247 0.091 Uiso 1 1 calc R U
H35C H 1.353035 0.101001 0.458965 0.091 Uiso 1 1 calc R U
C36 C 1.0901(4) 0.0993(2) 0.42259(18) 0.0514(12) Uani 1 1 d . .
H36A H 1.125332 0.073816 0.451190 0.077 Uiso 1 1 calc R U
H36B H 1.072859 0.138389 0.436667 0.077 Uiso 1 1 calc R U
H36C H 1.032104 0.077679 0.405108 0.077 Uiso 1 1 calc R U
C37 C 1.0333(3) 0.1818(2) 0.3231(2) 0.0474(10) Uani 1 1 d . .
H37A H 1.030052 0.202449 0.289510 0.071 Uiso 1 1 calc R U
H37B H 0.979363 0.153398 0.320117 0.071 Uiso 1 1 calc R U
H37C H 1.030608 0.212492 0.350092 0.071 Uiso 1 1 calc R U
Si1 Si 1.26806(7) -0.04110(5) 0.17363(4) 0.0288(2) Uani 1 1 d . .
Si2 Si 1.22467(7) -0.12305(5) 0.42805(4) 0.0328(2) Uani 1 1 d . .
U1 U 1.16423(2) 0.02647(2) 0.30678(2) 0.02432(5) Uani 1 1 d . .
H1 H 0.958(4) -0.003(3) 0.286(2) 0.057(16) Uiso 1 1 d . .
H2 H 0.963(5) 0.071(3) 0.284(2) 0.08(2) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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
C1 C1 U1 79.9(3) 2_755 .
C1 C1 U1 67.1(3) 2_755 2_755
U1 C1 U1 145.52(14) . 2_755
C1 C1 H1 117(3) 2_755 .
U1 C1 H1 105(3) . .
U1 C1 H1 82(3) 2_755 .
C1 C1 H2 116(4) 2_755 .
U1 C1 H2 114(4) . .
U1 C1 H2 91(4) 2_755 .
H1 C1 H2 118(5) . .
C9 C2 C3 104.1(3) . .
C9 C2 Si1 121.8(3) . .
C3 C2 Si1 128.8(3) . .
C9 C2 U1 80.6(2) . .
C3 C2 U1 64.39(19) . .
Si1 C2 U1 139.18(17) . .
C4 C3 C2 135.5(3) . .
C4 C3 C7 107.3(3) . .
C2 C3 C7 109.3(3) . .
C4 C3 U1 83.1(2) . .
C2 C3 U1 84.0(2) . .
C7 C3 U1 73.5(2) . .
C5 C4 C3 107.0(3) . .
C5 C4 U1 80.2(2) . .
C3 C4 U1 65.3(2) . .
C5 C4 H4 126.5 . .
C3 C4 H4 126.5 . .
U1 C4 H4 119.6 . .
C4 C5 C6 112.6(3) . .
C4 C5 U1 70.6(2) . .
C6 C5 U1 72.0(2) . .
C4 C5 H5 123.7 . .
C6 C5 H5 123.7 . .
U1 C5 H5 125.3 . .
C5 C6 C7 103.7(3) . .
C5 C6 Si2 117.0(3) . .
C7 C6 Si2 127.9(3) . .
C5 C6 U1 78.2(2) . .
C7 C6 U1 64.4(2) . .
Si2 C6 U1 151.0(2) . .
C8 C7 C6 136.1(4) . .
C8 C7 C3 106.9(3) . .
C6 C7 C3 109.4(3) . .
C8 C7 U1 84.2(2) . .
C6 C7 U1 84.0(2) . .
C3 C7 U1 72.52(19) . .
C9 C8 C7 107.5(3) . .
C9 C8 U1 80.7(2) . .
C7 C8 U1 64.8(2) . .
C9 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
U1 C8 H8 119.7 . .
C8 C9 C2 112.0(4) . .
C8 C9 U1 70.5(2) . .
C2 C9 U1 70.1(2) . .
C8 C9 H9 124.0 . .
C2 C9 H9 124.0 . .
U1 C9 H9 127.1 . .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C11 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C10 C11 C12 108.6(4) . .
C10 C11 Si2 118.6(4) . .
C12 C11 Si2 111.5(4) . .
C10 C11 H11 105.7 . .
C12 C11 H11 105.7 . .
Si2 C11 H11 105.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C13 C14 C15 108.5(4) . .
C13 C14 Si2 111.4(3) . .
C15 C14 Si2 116.4(3) . .
C13 C14 H14 106.6 . .
C15 C14 H14 106.6 . .
Si2 C14 H14 106.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C16 110.7(5) . .
C18 C17 Si2 112.6(4) . .
C16 C17 Si2 112.8(4) . .
C18 C17 H17 106.8 . .
C16 C17 H17 106.8 . .
Si2 C17 H17 106.8 . .
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 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C19 C20 C21 109.7(4) . .
C19 C20 Si1 113.9(3) . .
C21 C20 Si1 112.7(3) . .
C19 C20 H20 106.7 . .
C21 C20 H20 106.7 . .
Si1 C20 H20 106.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22 C23 C24 110.7(5) . .
C22 C23 Si1 115.2(4) . .
C24 C23 Si1 113.6(3) . .
C22 C23 H23 105.5 . .
C24 C23 H23 105.5 . .
Si1 C23 H23 105.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C27 109.1(4) . .
C26 C25 Si1 115.0(3) . .
C27 C25 Si1 112.1(3) . .
C26 C25 H25 106.7 . .
C27 C25 H25 106.7 . .
Si1 C25 H25 106.7 . .
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 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C33 106.7(4) . .
C30 C29 C28 127.3(4) . .
C33 C29 C28 125.4(4) . .
C30 C29 U1 75.8(2) . .
C33 C29 U1 73.9(2) . .
C28 C29 U1 122.9(3) . .
C31 C30 C29 108.8(4) . .
C31 C30 C37 124.1(4) . .
C29 C30 C37 125.8(4) . .
C31 C30 U1 73.2(2) . .
C29 C30 U1 75.1(2) . .
C37 C30 U1 128.1(3) . .
C30 C31 C32 108.6(4) . .
C30 C31 C36 125.2(4) . .
C32 C31 C36 125.7(4) . .
C30 C31 U1 77.7(2) . .
C32 C31 U1 74.3(2) . .
C36 C31 U1 120.6(3) . .
C33 C32 C31 107.4(4) . .
C33 C32 C35 127.2(4) . .
C31 C32 C35 124.4(4) . .
C33 C32 U1 76.7(2) . .
C31 C32 U1 76.0(2) . .
C35 C32 U1 122.7(3) . .
C32 C33 C29 108.6(4) . .
C32 C33 C34 126.3(5) . .
C29 C33 C34 124.4(5) . .
C32 C33 U1 73.7(2) . .
C29 C33 U1 76.4(2) . .
C34 C33 U1 123.9(3) . .
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 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C30 C37 H37A 109.5 . .
C30 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C30 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C2 Si1 C20 111.18(18) . .
C2 Si1 C25 111.28(16) . .
C20 Si1 C25 109.17(19) . .
C2 Si1 C23 105.36(18) . .
C20 Si1 C23 106.6(2) . .
C25 Si1 C23 113.11(19) . .
C6 Si2 C17 105.56(19) . .
C6 Si2 C14 107.99(16) . .
C17 Si2 C14 108.3(2) . .
C6 Si2 C11 116.1(2) . .
C17 Si2 C11 110.1(2) . .
C14 Si2 C11 108.5(2) . .
C3 U1 C7 33.96(11) . .
C3 U1 C1 110.10(11) . .
C7 U1 C1 130.97(12) . .
C3 U1 C1 93.83(11) . 2_755
C7 U1 C1 126.31(12) . 2_755
C1 U1 C1 32.96(14) . 2_755
C3 U1 C4 31.59(11) . .
C7 U1 C4 52.80(12) . .
C1 U1 C4 81.10(11) . .
C1 U1 C4 75.51(11) 2_755 .
C3 U1 C2 31.66(11) . .
C7 U1 C2 53.47(11) . .
C1 U1 C2 118.92(11) . .
C1 U1 C2 89.80(11) 2_755 .
C4 U1 C2 58.48(11) . .
C3 U1 C8 52.10(12) . .
C7 U1 C8 30.92(13) . .
C1 U1 C8 161.12(12) . .
C1 U1 C8 140.37(11) 2_755 .
C4 U1 C8 80.09(12) . .
C2 U1 C8 50.66(11) . .
C3 U1 C32 128.51(12) . .
C7 U1 C32 96.26(13) . .
C1 U1 C32 117.27(12) . .
C1 U1 C32 137.34(12) 2_755 .
C4 U1 C32 143.38(12) . .
C2 U1 C32 122.50(12) . .
C8 U1 C32 77.92(13) . .
C3 U1 C6 53.56(11) . .
C7 U1 C6 31.64(11) . .
C1 U1 C6 107.95(11) . .
C1 U1 C6 121.79(11) 2_755 .
C4 U1 C6 51.20(11) . .
C2 U1 C6 81.80(11) . .
C8 U1 C6 57.92(12) . .
C32 U1 C6 92.21(12) . .
C3 U1 C31 152.61(12) . .
C7 U1 C31 118.81(12) . .
C1 U1 C31 87.53(12) . .
C1 U1 C31 111.25(12) 2_755 .
C4 U1 C31 144.07(11) . .
C2 U1 C31 151.15(12) . .
C8 U1 C31 106.89(12) . .
C32 U1 C31 29.74(12) . .
C6 U1 C31 101.83(12) . .
C3 U1 C33 124.86(12) . .
C7 U1 C33 103.42(13) . .
C1 U1 C33 123.65(12) . .
C1 U1 C33 124.41(13) 2_755 .
C4 U1 C33 155.25(12) . .
C2 U1 C33 103.53(12) . .
C8 U1 C33 75.17(13) . .
C32 U1 C33 29.64(14) . .
C6 U1 C33 113.52(13) . .
C31 U1 C33 48.51(12) . .
C3 U1 C29 142.81(12) . .
C7 U1 C29 132.09(13) . .
C1 U1 C29 96.69(12) . .
C1 U1 C29 95.31(12) 2_755 .
C4 U1 C29 166.44(11) . .
C2 U1 C29 112.40(11) . .
C8 U1 C29 101.99(13) . .
C32 U1 C29 49.11(13) . .
C6 U1 C29 140.98(12) . .
C31 U1 C29 48.49(12) . .
C33 U1 C29 29.65(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.496(7) 2_755
C1 U1 2.534(4) .
C1 U1 2.707(4) 2_755
C1 H1 1.01(6) .
C1 H2 0.85(7) .
C2 C9 1.427(6) .
C2 C3 1.446(5) .
C2 Si1 1.873(4) .
C2 U1 2.740(4) .
C3 C4 1.432(5) .
C3 C7 1.455(5) .
C3 U1 2.484(3) .
C4 C5 1.401(5) .
C4 U1 2.714(4) .
C4 H4 0.9500 .
C5 C6 1.439(5) .
C5 U1 2.835(4) .
C5 H5 0.9500 .
C6 C7 1.453(5) .
C6 Si2 1.887(4) .
C6 U1 2.754(4) .
C7 C8 1.418(6) .
C7 U1 2.497(4) .
C8 C9 1.403(6) .
C8 U1 2.745(4) .
C8 H8 0.9500 .
C9 U1 2.874(4) .
C9 H9 0.9500 .
C10 C11 1.500(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.527(6) .
C11 Si2 1.916(5) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.522(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.524(6) .
C14 Si2 1.901(4) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.556(8) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.507(8) .
C17 Si2 1.891(5) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.523(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.531(6) .
C20 Si1 1.894(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.520(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.545(8) .
C23 Si1 1.899(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.533(6) .
C25 C27 1.539(5) .
C25 Si1 1.896(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.501(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.415(6) .
C29 C33 1.433(6) .
C29 U1 2.816(4) .
C30 C31 1.405(6) .
C30 C37 1.501(6) .
C30 U1 2.825(4) .
C31 C32 1.415(6) .
C31 C36 1.516(6) .
C31 U1 2.767(4) .
C32 C33 1.415(7) .
C32 C35 1.517(6) .
C32 U1 2.746(4) .
C33 C34 1.512(6) .
C33 U1 2.783(4) .
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 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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
C9 C2 C3 C4 145.8(4)
Si1 C2 C3 C4 -60.0(6)
U1 C2 C3 C4 73.7(4)
C9 C2 C3 C7 1.9(4)
Si1 C2 C3 C7 156.1(3)
U1 C2 C3 C7 -70.2(2)
C9 C2 C3 U1 72.1(3)
Si1 C2 C3 U1 -133.7(3)
C2 C3 C4 C5 -144.4(4)
C7 C3 C4 C5 -0.1(4)
U1 C3 C4 C5 -70.4(3)
C2 C3 C4 U1 -74.0(4)
C7 C3 C4 U1 70.3(2)
C3 C4 C5 C6 0.4(4)
U1 C4 C5 C6 -59.9(3)
C3 C4 C5 U1 60.3(2)
C4 C5 C6 C7 -0.5(4)
U1 C5 C6 C7 -59.6(2)
C4 C5 C6 Si2 -147.1(3)
U1 C5 C6 Si2 153.7(2)
C4 C5 C6 U1 59.1(3)
C5 C6 C7 C8 144.7(4)
Si2 C6 C7 C8 -73.7(6)
U1 C6 C7 C8 75.2(4)
C5 C6 C7 C3 0.5(4)
Si2 C6 C7 C3 142.0(3)
U1 C6 C7 C3 -69.1(2)
C5 C6 C7 U1 69.5(3)
Si2 C6 C7 U1 -148.9(3)
C4 C3 C7 C8 -155.2(3)
C2 C3 C7 C8 -0.8(4)
U1 C3 C7 C8 -78.1(3)
C4 C3 C7 C6 -0.2(4)
C2 C3 C7 C6 154.1(3)
U1 C3 C7 C6 76.8(3)
C4 C3 C7 U1 -77.1(2)
C2 C3 C7 U1 77.3(2)
C6 C7 C8 C9 -145.5(4)
C3 C7 C8 C9 -0.7(4)
U1 C7 C8 C9 -70.4(3)
C6 C7 C8 U1 -75.1(4)
C3 C7 C8 U1 69.7(2)
C7 C8 C9 C2 2.0(5)
U1 C8 C9 C2 -57.8(3)
C7 C8 C9 U1 59.8(3)
C3 C2 C9 C8 -2.4(4)
Si1 C2 C9 C8 -158.9(3)
U1 C2 C9 C8 58.0(3)
C3 C2 C9 U1 -60.4(2)
Si1 C2 C9 U1 143.1(3)
C33 C29 C30 C31 -2.0(5)
C28 C29 C30 C31 -173.3(4)
U1 C29 C30 C31 66.0(3)
C33 C29 C30 C37 165.4(4)
C28 C29 C30 C37 -5.8(7)
U1 C29 C30 C37 -126.6(4)
C33 C29 C30 U1 -68.0(3)
C28 C29 C30 U1 120.7(4)
C29 C30 C31 C32 1.3(5)
C37 C30 C31 C32 -166.4(4)
U1 C30 C31 C32 68.6(3)
C29 C30 C31 C36 173.7(4)
C37 C30 C31 C36 6.0(7)
U1 C30 C31 C36 -119.0(4)
C29 C30 C31 U1 -67.3(3)
C37 C30 C31 U1 125.0(4)
C30 C31 C32 C33 0.0(5)
C36 C31 C32 C33 -172.4(4)
U1 C31 C32 C33 70.9(3)
C30 C31 C32 C35 168.9(4)
C36 C31 C32 C35 -3.5(7)
U1 C31 C32 C35 -120.3(4)
C30 C31 C32 U1 -70.9(3)
C36 C31 C32 U1 116.7(4)
C31 C32 C33 C29 -1.3(5)
C35 C32 C33 C29 -169.7(4)
U1 C32 C33 C29 69.2(3)
C31 C32 C33 C34 169.2(4)
C35 C32 C33 C34 0.7(8)
U1 C32 C33 C34 -120.4(5)
C31 C32 C33 U1 -70.4(3)
C35 C32 C33 U1 121.1(5)
C30 C29 C33 C32 2.0(5)
C28 C29 C33 C32 173.5(4)
U1 C29 C33 C32 -67.3(3)
C30 C29 C33 C34 -168.6(4)
C28 C29 C33 C34 2.8(7)
U1 C29 C33 C34 122.0(5)
C30 C29 C33 U1 69.3(3)
C28 C29 C33 U1 -119.2(4)
C9 C2 Si1 C20 -61.9(4)
C3 C2 Si1 C20 147.9(3)
U1 C2 Si1 C20 53.2(3)
C9 C2 Si1 C25 176.2(3)
C3 C2 Si1 C25 26.0(4)
U1 C2 Si1 C25 -68.7(3)
C9 C2 Si1 C23 53.3(4)
C3 C2 Si1 C23 -96.9(4)
U1 C2 Si1 C23 168.3(3)
C19 C20 Si1 C2 59.5(4)
C21 C20 Si1 C2 -66.2(4)
C19 C20 Si1 C25 -177.3(3)
C21 C20 Si1 C25 56.9(4)
C19 C20 Si1 C23 -54.8(4)
C21 C20 Si1 C23 179.4(3)
C26 C25 Si1 C2 -63.3(3)
C27 C25 Si1 C2 171.2(3)
C26 C25 Si1 C20 173.6(3)
C27 C25 Si1 C20 48.1(4)
C26 C25 Si1 C23 55.1(3)
C27 C25 Si1 C23 -70.4(4)
C22 C23 Si1 C2 -172.4(4)
C24 C23 Si1 C2 58.5(4)
C22 C23 Si1 C20 -54.2(5)
C24 C23 Si1 C20 176.7(4)
C22 C23 Si1 C25 65.8(5)
C24 C23 Si1 C25 -63.3(4)
C5 C6 Si2 C17 66.5(3)
C7 C6 Si2 C17 -70.8(4)
U1 C6 Si2 C17 -176.8(4)
C5 C6 Si2 C14 -49.2(3)
C7 C6 Si2 C14 173.5(4)
U1 C6 Si2 C14 67.5(4)
C5 C6 Si2 C11 -171.2(3)
C7 C6 Si2 C11 51.4(4)
U1 C6 Si2 C11 -54.5(4)
C18 C17 Si2 C6 -59.7(4)
C16 C17 Si2 C6 66.4(5)
C18 C17 Si2 C14 55.8(4)
C16 C17 Si2 C14 -178.1(4)
C18 C17 Si2 C11 174.3(4)
C16 C17 Si2 C11 -59.5(5)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.736 0.250 68 9 ' '
2 0.000 0.264 0.750 68 9 ' '
3 0.250 0.250 0.500 177 42 ' '
4 0.250 0.750 1.000 177 42 ' '
5 0.500 0.236 0.250 68 9 ' '
6 0.500 0.764 0.750 68 9 ' '
7 0.750 0.750 0.500 177 42 ' '
8 0.750 0.250 1.000 177 42 ' '
